************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Jan 22 19:14:29 2020 Host name : nazare074.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/HCl/QZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=1.0 Atoms=1 H 0.0000000 0.0000000000 0.000 Charge=17.0 Atoms=1 Cl 0.00000000 0.0000000000 1.600 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: 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 0.04482126 Isotope 1 1 : 0.00000000 0.00000000 -1.55517874 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 -1.5551787411 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0448212589 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 : 0.846684 0.000000 Max interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Cl H 0.846684 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 0.702243 0.000000 1.000000 0.000000 IC 0.702243 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 719663.56 MHz ( 24.005392 cm-1) @ Nuclear repulsion energy : 10.625000000000 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 -0.79321734 -2.01615724 -6.72517667 Time used in DERHAM is 0.12 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 4120188 ( 22.9% ) HERMIT - Megabytes written: 47.178 Time used in TWOINT is 1.89 seconds Total CPU time used in HERMIT: 2.20 seconds Total wall time used in HERMIT: 0.57 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 -104.884812 -10.706323 -8.075391 -2.609830 -0.666014 -0.253254 -0.222224 -0.044792 -0.013508 Huckel EWMO eigenvalues for symmetry : 2 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 3 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 4 -0.055556 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 19:14:30 2020 Host name : nazare074.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 109 | 48 25 25 11 @ Number of basis functions 109 | 48 25 25 11 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 5 2 2 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -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 0.78 seconds WALL time used in FORMSUP is 0.22 seconds @ 1 -459.586854862 2.38D+00 -4.60D+02 5 2 2 0 Virial theorem: -V/T = 2.001008 @ MULPOP H 0.19; Cl -0.19; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -459.823979525 5.41D-01 -2.37D-01 5 2 2 0 Virial theorem: -V/T = 1.994997 @ MULPOP H 0.23; Cl -0.23; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -459.837616853 1.26D-01 -1.36D-02 5 2 2 0 Virial theorem: -V/T = 1.996684 @ MULPOP H 0.27; Cl -0.27; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -459.838997624 2.93D-02 -1.38D-03 5 2 2 0 Virial theorem: -V/T = 1.996354 @ MULPOP H 0.29; Cl -0.29; ----------------------------------------------------------------------------- @ 5 -459.839099841 3.89D-03 -1.02D-04 5 2 2 0 Virial theorem: -V/T = 1.996375 @ MULPOP H 0.30; Cl -0.30; ----------------------------------------------------------------------------- @ 6 -459.839102000 6.86D-04 -2.16D-06 5 2 2 0 Virial theorem: -V/T = 1.996376 @ MULPOP H 0.30; Cl -0.30; ----------------------------------------------------------------------------- @ 7 -459.839102071 1.43D-04 -7.09D-08 5 2 2 0 Virial theorem: -V/T = 1.996376 @ MULPOP H 0.30; Cl -0.30; ----------------------------------------------------------------------------- @ 8 -459.839102074 2.51D-05 -3.51D-09 5 2 2 0 Virial theorem: -V/T = 1.996376 @ MULPOP H 0.30; Cl -0.30; ----------------------------------------------------------------------------- @ 9 -459.839102075 1.76D-06 -1.05D-10 5 2 2 0 Virial theorem: -V/T = 1.996376 @ MULPOP H 0.30; Cl -0.30; ----------------------------------------------------------------------------- @ 10 -459.839102075 4.29D-07 -5.68D-13 5 2 2 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -459.839102074515 4.29D-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 -104.81130872 -10.56339387 -8.03620927 -1.24632163 -0.70307351 0.12284688 0.23681747 0.29784995 0.49949304 0.50950868 0.74268997 0.93040615 0.99518471 1.20630376 1.46347653 1.52427785 1.70132389 1.71752069 2.12662320 2.30506012 2.50082137 2.59922191 3.07567094 3.37785023 3.92889994 2 B1 -8.02399618 -0.48919180 0.29315094 0.45931089 0.87991767 1.11735945 1.35997676 1.54808013 1.79792605 2.28481211 2.34975011 3.49390041 3.82570135 3.90254183 4.28277073 4.43387473 5.06321631 5.47377212 6.53035475 6.85638684 8.12594173 8.98019968 3 B2 -8.02399618 -0.48919180 0.29315094 0.45931089 0.87991767 1.11735945 1.35997676 1.54808013 1.79792605 2.28481211 2.34975011 3.49390041 3.82570135 3.90254183 4.28277073 4.43387473 5.06321631 5.47377212 6.53035475 6.85638684 8.12594173 8.98019968 4 A2 0.50950868 1.46347653 1.52427785 2.59922191 3.92889994 4.00108900 4.23231213 4.50042594 7.88849402 8.48542721 8.76451865 E(LUMO) : 0.12284688 au (symmetry 1) - E(HOMO) : -0.48919180 au (symmetry 3) ------------------------------------------ gap : 0.61203868 au --- Writing SIRIFC interface file CPU and wall time for SCF : 1.357 0.359 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -459.839102074515 @ Nuclear repulsion: 10.625000000000 @ Electronic energy: -470.464102074515 @ Final gradient norm: 0.000000428981 Date and time (Linux) : Wed Jan 22 19:14:30 2020 Host name : nazare074.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 22Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :s 0.0000 0.0125 0.0286 -0.9271 -0.8109 0.0223 -0.1287 2 H :s -0.0007 -0.0033 -0.0057 0.0858 0.0889 0.2837 0.1232 3 H :s -0.0001 -0.0101 -0.0233 0.4183 0.4111 1.2699 -5.7662 4 H :s -0.0000 -0.0043 -0.0077 0.2693 0.2340 4.1466 -0.6391 5 H :pz 0.0002 0.0015 0.0001 -0.0195 -0.0139 0.0628 -0.1011 6 H :pz -0.0010 -0.0017 0.0074 0.0026 0.0155 -0.1840 0.3790 7 H :pz -0.0000 -0.0012 -0.0015 0.0034 0.0578 0.8148 -1.2761 11 H :dxx -0.0000 -0.0002 0.0002 0.0011 0.0062 0.0641 0.0742 12 H :dyy -0.0000 -0.0002 0.0002 0.0011 0.0062 0.0641 0.0742 13 H :dzz -0.0001 -0.0002 0.0015 -0.0008 0.0096 0.1287 0.0930 14 H :fxxz 0.0001 0.0002 -0.0007 -0.0021 -0.0014 0.0235 -0.0277 15 H :fyyz 0.0001 0.0002 -0.0007 -0.0021 -0.0014 0.0235 -0.0277 16 H :fzzz 0.0001 0.0002 -0.0004 -0.0023 -0.0011 0.0321 -0.0290 17 Cl :s -1.0001 0.0003 0.0000 0.0002 0.0002 -0.0016 -0.0030 18 Cl :s -0.0017 1.0075 -0.0050 0.0128 0.0075 -0.0356 -0.0455 19 Cl :s -0.0042 0.0254 0.0075 -0.8625 0.4171 -0.3217 0.0297 20 Cl :s -0.0007 -0.0091 -0.0020 -0.0224 -0.0063 1.0485 0.0066 21 Cl :s 0.0029 0.0190 0.0034 0.0521 -0.1331 -0.6208 3.4819 22 Cl :s 0.0010 -0.0025 -0.0052 0.1061 0.2084 -7.6681 -0.6117 23 Cl :pz 0.0028 0.0013 -0.9864 -0.0173 -0.0159 -0.1234 0.2372 24 Cl :pz 0.0092 0.0224 0.0402 0.2982 0.8400 -0.3236 1.0339 25 Cl :pz -0.0057 -0.0148 -0.0207 -0.0012 0.0193 0.9160 -1.8225 26 Cl :pz -0.0051 -0.0170 -0.0400 -0.0805 -0.0045 -0.7829 2.7580 27 Cl :pz -0.0021 -0.0054 -0.0082 -0.0626 -0.0972 1.6794 -2.7742 28 Cl :dxx 0.0004 -0.0040 -0.0012 0.0145 0.0224 0.0223 0.0527 29 Cl :dyy 0.0004 -0.0040 -0.0012 0.0145 0.0224 0.0223 0.0527 30 Cl :dzz 0.0004 -0.0011 0.0018 -0.0361 -0.0489 0.0020 -0.0339 31 Cl :dxx -0.0001 0.0010 0.0013 -0.0236 -0.0246 0.1648 -0.0381 32 Cl :dyy -0.0001 0.0010 0.0013 -0.0236 -0.0246 0.1648 -0.0381 33 Cl :dzz 0.0000 -0.0075 -0.0078 0.0503 0.0622 0.1320 0.0646 34 Cl :dxx 0.0000 -0.0017 0.0007 -0.0054 -0.0043 0.7313 0.4765 35 Cl :dyy 0.0000 -0.0017 0.0007 -0.0054 -0.0043 0.7313 0.4765 36 Cl :dzz 0.0001 -0.0009 0.0022 -0.0205 -0.0592 0.4190 1.1035 37 Cl :fxxz 0.0002 0.0009 0.0019 -0.0030 -0.0040 0.0036 -0.0268 38 Cl :fyyz 0.0002 0.0009 0.0019 -0.0030 -0.0040 0.0036 -0.0268 39 Cl :fzzz 0.0002 0.0009 0.0015 0.0015 0.0019 0.0025 -0.0200 40 Cl :fxxz 0.0001 0.0005 0.0022 0.0008 -0.0028 0.1946 -0.5592 41 Cl :fyyz 0.0001 0.0005 0.0022 0.0008 -0.0028 0.1946 -0.5592 42 Cl :fzzz 0.0000 0.0004 0.0019 0.0049 0.0065 0.2213 -0.6216 43 Cl :g500 0.0000 -0.0006 -0.0002 0.0026 0.0041 0.0064 0.0122 44 Cl :g500 0.0001 -0.0013 -0.0004 0.0052 0.0081 0.0127 0.0244 45 Cl :g500 0.0001 -0.0004 0.0005 -0.0042 -0.0048 0.0120 0.0003 46 Cl :g500 0.0000 -0.0006 -0.0002 0.0026 0.0041 0.0064 0.0122 47 Cl :g500 0.0001 -0.0004 0.0005 -0.0042 -0.0048 0.0120 0.0003 48 Cl :g500 0.0000 0.0002 0.0008 -0.0077 -0.0100 0.0072 -0.0053 Orbital 8 9 10 11 12 13 14 1 H :s 0.1615 0.1246 0.0000 -0.9058 0.7118 1.5550 0.7411 2 H :s -1.4313 -0.7737 0.0000 1.5114 6.2213 5.5584 5.6418 3 H :s -4.5346 -7.5623 0.0000 16.4062 29.4890 5.0076 36.8736 4 H :s 3.3557 -5.5456 0.0000 0.2924 -1.7622 -0.9030 4.2391 5 H :pz 0.0791 -0.1527 -0.0000 -0.4976 -0.4717 -0.8062 -0.2311 6 H :pz -0.8796 0.4015 0.0000 2.0097 4.0167 4.4203 2.5826 7 H :pz -1.7922 -3.0023 0.0000 1.3370 8.6154 -0.0921 12.7656 8 H :dxx -0.0045 -0.0002 -0.0029 -0.0099 0.0054 0.0168 0.0017 9 H :dyy -0.0045 -0.0002 0.0029 -0.0099 0.0054 0.0168 0.0017 10 H :dzz -0.0232 -0.0186 -0.0000 -0.0146 0.0663 0.0392 0.0547 11 H :dxx -0.1165 -0.1273 0.0102 0.0148 0.4730 0.7190 0.5186 12 H :dyy -0.1165 -0.1273 -0.0102 0.0148 0.4730 0.7190 0.5186 13 H :dzz -0.3317 -0.2158 0.0000 -0.2708 1.1185 0.7636 1.1806 14 H :fxxz 0.0271 -0.0455 -0.0004 -0.1814 -0.1708 -0.2685 -0.0910 15 H :fyyz 0.0271 -0.0455 0.0004 -0.1814 -0.1708 -0.2685 -0.0910 16 H :fzzz 0.0168 -0.0635 -0.0000 -0.2156 -0.1592 -0.3006 -0.0623 17 Cl :s -0.0123 0.0082 -0.0000 -0.0059 0.0217 -0.0022 -0.0240 18 Cl :s -0.2187 0.1359 -0.0000 -0.1112 0.4223 -0.0385 -0.4711 19 Cl :s -0.4371 0.0483 -0.0000 -0.4020 1.5912 -0.2034 -1.7799 20 Cl :s 4.4167 -5.4561 0.0000 4.6934 -6.7352 0.5930 15.5868 21 Cl :s 5.1471 6.8405 -0.0000 -12.9254 -20.6812 -8.1238 -46.6952 22 Cl :s -18.4904 20.3735 -0.0000 -6.1455 17.8612 0.7057 -23.7053 23 Cl :pz -0.0314 0.3286 0.0000 0.1528 0.2127 0.7712 0.0336 24 Cl :pz 0.1288 1.4888 0.0000 0.7674 1.1463 2.3687 0.4508 25 Cl :pz -0.2700 -2.4582 -0.0000 -1.2235 0.5762 -6.6582 2.1401 26 Cl :pz -3.7788 1.2987 0.0000 8.9336 20.0267 26.1272 18.6064 27 Cl :pz 1.4470 -3.9866 0.0000 1.8146 0.1402 -1.8624 3.5417 28 Cl :dxx 0.0814 -0.1424 -0.0696 0.1236 -0.2375 -0.0009 0.2080 29 Cl :dyy 0.0814 -0.1424 0.0696 0.1236 -0.2375 -0.0009 0.2080 30 Cl :dzz 0.2060 0.0184 0.0000 -0.0544 -0.1355 0.0540 0.3422 31 Cl :dxx 0.5503 -0.7523 -0.0484 0.5585 -0.5845 0.2159 2.4907 32 Cl :dyy 0.5503 -0.7523 0.0484 0.5585 -0.5845 0.2159 2.4907 33 Cl :dzz 0.9130 -0.8174 -0.0000 0.6098 -2.5588 -0.8943 0.9023 34 Cl :dxx 2.6784 -2.5431 -0.4886 0.9321 -4.3301 0.3104 3.3512 35 Cl :dyy 2.6784 -2.5431 0.4886 0.9321 -4.3301 0.3104 3.3512 36 Cl :dzz 3.5162 -0.8759 -0.0000 -2.1848 -8.9599 -2.6120 -2.2137 37 Cl :fxxz 0.0163 -0.0174 -0.0003 0.0060 -0.0318 -0.0766 -0.0068 38 Cl :fyyz 0.0163 -0.0174 0.0003 0.0060 -0.0318 -0.0766 -0.0068 39 Cl :fzzz -0.0311 -0.0132 0.0000 0.0345 0.1282 0.0036 0.0979 40 Cl :fxxz 0.1627 -0.5748 0.0141 -0.4311 -0.6914 -2.6739 -0.0639 41 Cl :fyyz 0.1627 -0.5748 -0.0141 -0.4311 -0.6914 -2.6739 -0.0639 42 Cl :fzzz 0.0328 -0.7245 -0.0000 0.0376 0.0382 -2.0431 0.5785 43 Cl :g500 0.0254 -0.0368 0.0078 0.0321 -0.0591 0.0060 0.0717 44 Cl :g500 0.0508 -0.0736 -0.0000 0.0642 -0.1182 0.0120 0.1435 45 Cl :g500 0.0578 -0.0551 0.0045 0.0401 -0.0460 0.0325 0.2026 46 Cl :g500 0.0254 -0.0368 -0.0078 0.0321 -0.0591 0.0060 0.0717 47 Cl :g500 0.0578 -0.0551 -0.0045 0.0401 -0.0460 0.0325 0.2026 48 Cl :g500 0.0453 -0.0118 0.0000 -0.0467 -0.0539 -0.0278 0.0864 Orbital 15 11 H :dxx -0.0557 12 H :dyy 0.0557 28 Cl :dxx -0.4536 29 Cl :dyy 0.4536 31 Cl :dxx 0.7917 32 Cl :dyy -0.7917 34 Cl :dxx 0.5226 35 Cl :dyy -0.5226 43 Cl :g500 -0.1474 45 Cl :g500 -0.1412 46 Cl :g500 0.1474 47 Cl :g500 0.1412 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :px 0.0003 -0.0126 -0.1430 -0.3474 -0.3666 0.3900 -0.8403 2 H :px -0.0006 0.0051 0.6150 1.1124 0.8023 -1.9819 3.0589 3 H :px -0.0002 -0.0264 -0.0101 -0.9164 -4.6436 -1.4149 -0.4413 4 H :dxz 0.0002 -0.0025 -0.0024 -0.0076 -0.0160 -0.0052 0.0014 5 H :dxz -0.0002 -0.0026 0.1171 -0.1184 -0.7977 -0.6427 -0.1454 6 H :fxxx -0.0000 -0.0020 -0.0506 -0.1285 -0.1378 0.1418 -0.3289 7 H :fxyy -0.0000 -0.0020 -0.0506 -0.1285 -0.1378 0.1418 -0.3289 8 H :fxzz 0.0001 -0.0026 -0.0495 -0.1392 -0.2120 0.1136 -0.3367 9 Cl :px 0.9904 0.0068 -1.0725 0.2072 0.0494 2.8574 0.2835 10 Cl :px -0.0327 -0.9567 -4.1670 0.7956 0.3259 9.1014 0.8861 11 Cl :px 0.0190 -0.0172 4.9191 -0.8569 0.1461 -14.5828 -1.6311 12 Cl :px 0.0200 0.0298 -8.6067 1.7171 2.6536 27.4799 3.1337 13 Cl :px 0.0069 -0.0192 3.1690 -0.2245 0.5371 -4.4051 -0.3653 14 Cl :dxz -0.0035 0.0157 0.0400 0.1716 -0.0443 -0.0263 -0.7588 15 Cl :dxz 0.0095 -0.0193 -0.0037 -0.1532 -0.8786 -0.4149 1.1519 16 Cl :dxz -0.0003 0.0093 0.0422 0.5269 -2.5724 -0.8959 1.0348 17 Cl :fxxx -0.0010 0.0005 0.0233 -0.0036 -0.0058 -0.0856 -0.0197 18 Cl :fxyy -0.0010 0.0005 0.0233 -0.0036 -0.0058 -0.0856 -0.0197 19 Cl :fxzz -0.0007 -0.0018 0.0015 0.0173 0.1022 0.0039 0.0370 20 Cl :fxxx -0.0006 -0.0027 1.1268 -0.1947 -0.0968 -3.5916 -0.4394 21 Cl :fxyy -0.0006 -0.0027 1.1268 -0.1947 -0.0968 -3.5916 -0.4394 22 Cl :fxzz -0.0006 -0.0070 1.0613 -0.1549 0.4038 -3.2130 -0.4026 23 Cl :g500 -0.0009 0.0029 0.0127 0.0131 0.0586 0.0024 -0.2282 24 Cl :g500 -0.0009 0.0029 0.0127 0.0131 0.0586 0.0024 -0.2282 25 Cl :g500 -0.0010 0.0031 0.0269 0.0020 -0.0248 -0.0678 -0.2462 Orbital 8 9 10 11 12 1 H :px -0.0000 -0.6758 -1.0335 1.8290 -1.6717 2 H :px 0.0000 3.7752 3.7382 -6.6514 9.3659 3 H :px -0.0000 4.3569 -0.9477 2.1529 3.8089 4 H :dxz -0.0000 0.0365 -0.0191 0.0091 0.0228 5 H :dxz 0.0000 1.5089 -0.6086 1.0298 3.8647 6 H :fxxx 0.0018 -0.2275 -0.3769 0.6695 -0.5744 7 H :fxyy -0.0055 -0.2275 -0.3769 0.6695 -0.5744 8 H :fxzz -0.0000 -0.1338 -0.4687 0.7815 -0.3475 9 Cl :px 0.0000 0.5151 -0.7434 -0.7671 1.5900 10 Cl :px 0.0000 1.8190 -3.6082 -3.2244 5.1351 11 Cl :px -0.0000 -1.5033 9.2655 7.2586 -7.5629 12 Cl :px -0.0000 -4.5336 -24.6306 -20.1907 1.5591 13 Cl :px -0.0000 -0.7518 2.2893 1.5555 -1.7213 14 Cl :dxz -0.0000 -0.1292 0.2972 -0.5303 0.3621 15 Cl :dxz 0.0000 1.4718 -1.1302 1.8051 2.7588 16 Cl :dxz -0.0000 2.7507 -0.0770 0.4736 1.9115 17 Cl :fxxx 0.0215 0.0251 0.1296 0.1430 -0.0306 18 Cl :fxyy -0.0644 0.0251 0.1296 0.1430 -0.0306 19 Cl :fxzz 0.0000 -0.1511 0.2910 -0.1163 -0.2397 20 Cl :fxxx -0.2170 0.3814 3.4326 2.6012 -0.6371 21 Cl :fxyy 0.6509 0.3814 3.4326 2.6012 -0.6371 22 Cl :fxzz -0.0000 -1.5893 3.1214 2.9815 -2.4888 23 Cl :g500 0.0019 -0.0817 0.1311 -0.2228 0.0615 24 Cl :g500 -0.0058 -0.0817 0.1311 -0.2228 0.0615 25 Cl :g500 -0.0000 0.0962 0.0927 -0.1533 0.2915 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :py 0.0003 -0.0126 -0.1430 -0.3474 -0.3666 0.3900 -0.8403 2 H :py -0.0006 0.0051 0.6150 1.1124 0.8023 -1.9819 3.0589 3 H :py -0.0002 -0.0264 -0.0101 -0.9164 -4.6436 -1.4149 -0.4413 4 H :dyz 0.0002 -0.0025 -0.0024 -0.0076 -0.0160 -0.0052 0.0014 5 H :dyz -0.0002 -0.0026 0.1171 -0.1184 -0.7977 -0.6427 -0.1454 6 H :fxxy -0.0000 -0.0020 -0.0506 -0.1285 -0.1378 0.1418 -0.3289 7 H :fyyy -0.0000 -0.0020 -0.0506 -0.1285 -0.1378 0.1418 -0.3289 8 H :fyzz 0.0001 -0.0026 -0.0495 -0.1392 -0.2120 0.1136 -0.3367 9 Cl :py 0.9904 0.0068 -1.0725 0.2072 0.0494 2.8574 0.2835 10 Cl :py -0.0327 -0.9567 -4.1670 0.7956 0.3259 9.1014 0.8861 11 Cl :py 0.0190 -0.0172 4.9191 -0.8569 0.1461 -14.5828 -1.6311 12 Cl :py 0.0200 0.0298 -8.6067 1.7171 2.6536 27.4799 3.1337 13 Cl :py 0.0069 -0.0192 3.1690 -0.2245 0.5371 -4.4051 -0.3653 14 Cl :dyz -0.0035 0.0157 0.0400 0.1716 -0.0443 -0.0263 -0.7588 15 Cl :dyz 0.0095 -0.0193 -0.0037 -0.1532 -0.8786 -0.4149 1.1519 16 Cl :dyz -0.0003 0.0093 0.0422 0.5269 -2.5724 -0.8959 1.0348 17 Cl :fxxy -0.0010 0.0005 0.0233 -0.0036 -0.0058 -0.0856 -0.0197 18 Cl :fyyy -0.0010 0.0005 0.0233 -0.0036 -0.0058 -0.0856 -0.0197 19 Cl :fyzz -0.0007 -0.0018 0.0015 0.0173 0.1022 0.0039 0.0370 20 Cl :fxxy -0.0006 -0.0027 1.1268 -0.1947 -0.0968 -3.5916 -0.4394 21 Cl :fyyy -0.0006 -0.0027 1.1268 -0.1947 -0.0968 -3.5916 -0.4394 22 Cl :fyzz -0.0006 -0.0070 1.0613 -0.1549 0.4038 -3.2130 -0.4026 23 Cl :g500 -0.0009 0.0029 0.0127 0.0131 0.0586 0.0024 -0.2282 24 Cl :g500 -0.0009 0.0029 0.0127 0.0131 0.0586 0.0024 -0.2282 25 Cl :g500 -0.0010 0.0031 0.0269 0.0020 -0.0248 -0.0678 -0.2462 Orbital 8 9 10 11 12 1 H :py 0.0000 -0.6758 -1.0335 1.8290 -1.6717 2 H :py -0.0000 3.7752 3.7382 -6.6514 9.3659 3 H :py -0.0000 4.3569 -0.9477 2.1529 3.8089 4 H :dyz 0.0000 0.0365 -0.0191 0.0091 0.0228 5 H :dyz -0.0000 1.5089 -0.6086 1.0298 3.8647 6 H :fxxy -0.0055 -0.2275 -0.3769 0.6695 -0.5744 7 H :fyyy 0.0018 -0.2275 -0.3769 0.6695 -0.5744 8 H :fyzz 0.0000 -0.1338 -0.4687 0.7815 -0.3475 9 Cl :py -0.0000 0.5151 -0.7434 -0.7671 1.5900 10 Cl :py -0.0000 1.8190 -3.6082 -3.2244 5.1351 11 Cl :py 0.0000 -1.5033 9.2655 7.2586 -7.5629 12 Cl :py 0.0000 -4.5336 -24.6306 -20.1907 1.5591 13 Cl :py 0.0000 -0.7518 2.2893 1.5555 -1.7213 14 Cl :dyz -0.0000 -0.1292 0.2972 -0.5303 0.3621 15 Cl :dyz 0.0000 1.4718 -1.1302 1.8051 2.7588 16 Cl :dyz -0.0000 2.7507 -0.0770 0.4736 1.9115 17 Cl :fxxy -0.0644 0.0251 0.1296 0.1430 -0.0306 18 Cl :fyyy 0.0215 0.0251 0.1296 0.1430 -0.0306 19 Cl :fyzz -0.0000 -0.1511 0.2910 -0.1163 -0.2397 20 Cl :fxxy 0.6509 0.3814 3.4326 2.6012 -0.6371 21 Cl :fyyy -0.2170 0.3814 3.4326 2.6012 -0.6371 22 Cl :fyzz -0.0000 -1.5893 3.1214 2.9815 -2.4888 23 Cl :g500 -0.0058 -0.0817 0.1311 -0.2228 0.0615 24 Cl :g500 0.0019 -0.0817 0.1311 -0.2228 0.0615 25 Cl :g500 -0.0000 0.0962 0.0927 -0.1533 0.2915 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :dxy 0.0057 0.0126 0.0050 -0.1472 0.0000 -0.0109 -0.0673 2 H :dxy -0.0204 -0.1115 0.0669 1.8505 0.0000 0.0187 -0.3067 3 H :fxyz 0.0008 -0.0043 0.0221 0.1081 0.0000 -0.0106 -0.1210 4 Cl :dxy 0.1392 -0.9073 0.0566 -0.2146 0.0000 -0.3716 0.0052 5 Cl :dxy 0.0968 1.5834 -0.1068 0.1587 -0.0000 -2.4487 0.0858 6 Cl :dxy 0.9772 1.0452 -0.0504 -0.3383 0.0000 -0.6102 0.0289 7 Cl :fxyz 0.0006 0.0005 -0.0902 0.0340 0.0000 0.0399 1.1201 8 Cl :fxyz -0.0283 -0.0055 1.0943 1.0515 0.0000 -0.0134 -0.8226 9 Cl :g500 -0.0156 -0.2948 0.0192 -0.0621 -0.2887 0.4422 -0.0359 10 Cl :g500 -0.0156 -0.2948 0.0192 -0.0621 0.2887 0.4422 -0.0359 11 Cl :g500 -0.0090 -0.2825 -0.0110 -0.1789 0.0000 0.3118 0.2844 Orbital 8 9 10 1 H :dxy 0.0071 -0.4858 1.1158 2 H :dxy -1.3932 1.7169 0.0678 3 H :fxyz -0.2031 1.5132 0.6877 4 Cl :dxy -0.0367 -0.0564 -2.9943 5 Cl :dxy -0.2045 -1.0470 9.8331 6 Cl :dxy 0.1323 -0.1366 -0.0400 7 Cl :fxyz -0.5001 0.8310 0.6960 8 Cl :fxyz -0.5588 0.5945 -0.0092 9 Cl :g500 -0.0428 0.0906 -0.9855 10 Cl :g500 -0.0428 0.0906 -0.9855 11 Cl :g500 1.0056 -0.4791 -1.4155 Total CPU time used in SIRIUS : 1.42 seconds Total wall time used in SIRIUS : 0.38 seconds Date and time (Linux) : Wed Jan 22 19:14:30 2020 Host name : nazare074.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 307 Number of t2 amplitudes : 108108 Total number of amplitudes in ccsd : 108415 Iter. 1: Coupled cluster MP2 energy : -460.1983888082015142 Iter. 1: Coupled cluster CC2 energy : -460.1983577548208473 Iter. 2: Coupled cluster CC2 energy : -460.1994830310641760 Iter. 3: Coupled cluster CC2 energy : -460.1995551691388187 Iter. 4: Coupled cluster CC2 energy : -460.1995095891995220 Iter. 5: Coupled cluster CC2 energy : -460.1995117875302412 Iter. 6: Coupled cluster CC2 energy : -460.1995129072661257 Iter. 7: Coupled cluster CC2 energy : -460.1995127710716247 Iter. 8: Coupled cluster CC2 energy : -460.1995127305209508 Iter. 9: Coupled cluster CC2 energy : -460.1995127354245483 CC2 energy converged to within 0.10D-07 is -460.199512735425 Final 2-norm of the CC vector function: 2.05947064D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.8391020745 Total MP2 energy: -460.1983888082 Total CC2 energy: -460.1995127354 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108415 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.239 Start vector guessed from diagonal ... selected element no.285 Start vector guessed from diagonal ... selected element no.173 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5237115228 14.2509154613 2 0.5618696307 15.2892503962 3 0.5698291474 15.5058398641 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.675801212652857 @@ 1 2 -459.637643104750225 @@ 1 3 -459.629683588018906 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6512 % Double Excitation Contribution : 2.3488 % ||T1||/||T2|| : 6.4478 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.694854 | | 3 3 | 1 2 | 285 | | -0.694854 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.047753 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.047753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.197637 Printed all double excitations greater than 0.030652 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3818 % Double Excitation Contribution : 3.6182 % ||T1||/||T2|| : 5.1612 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.873365 | | 2 2 | 1 2 | 239 | | -0.291751 | | 3 3 | 1 2 | 285 | | -0.291751 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.044520 | | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.055385 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.055385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.196348 Printed all double excitations greater than 0.038043 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4865 % Double Excitation Contribution : 3.5135 % ||T1||/||T2|| : 5.2404 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.409509 | | 1 1 | 2 5 | 174 | | -0.263398 | | 2 2 | 1 2 | 239 | | 0.593675 | | 3 3 | 1 2 | 285 | | 0.593675 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.043756 | | 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.067619 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.043756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.196455 Printed all double excitations greater than 0.037489 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216523 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.239 Start vector guessed from diagonal ... selected element no.285 Start vector guessed from diagonal ... selected element no.173 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4906630630 13.3516211245 2 0.5117758024 13.9261279878 3 0.5151422632 14.0177340457 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.708849672439271 @@ 1 2 -459.687736933050815 @@ 1 3 -459.684370472261776 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4181 % Double Excitation Contribution (+/-): 0.2354 % / 0.3465 % ||T1||/||T2|| : 13.0707 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.670569 | | 3 3 | 1 2 | 285 | | 0.670569 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.028831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9488 Printed all single excitations greater than 0.199417 Printed all double excitations greater than 0.015257 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2374 % Double Excitation Contribution (+/-): 0.1892 % / 0.5734 % ||T1||/||T2|| : 11.4077 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | -0.696673 | | 3 3 | 1 2 | 285 | | 0.696673 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.036243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.199236 Printed all double excitations greater than 0.017465 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4587 % Double Excitation Contribution (+/-): 0.1664 % / 0.3749 % ||T1||/||T2|| : 13.5555 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 2 2 | 240 | | -0.665972 | | 3 3 | 2 2 | 286 | | -0.665972 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | 0.003493 | | 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | -0.003595 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | 0.004496 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | 0.003950 | | 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | -0.003129 | | 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | 0.007073 | | 2 1 2 1 | 2 5 2 4 | 240 134 | (+) 28814 | 0.004875 | | 2 1 2 1 | 2 9 2 4 | 240 138 | (-) 28818 | 0.003710 | | 2 1 2 1 | 1 2 2 5 | 239 174 | (-) 28615 | -0.003123 | | 2 1 2 1 | 2 2 2 5 | 240 174 | (-) 28854 | 0.004730 | | 2 1 2 1 | 5 2 2 5 | 243 174 | (+) 29577 | -0.003081 | | 2 1 2 1 | 5 2 2 5 | 243 174 | (-) 29577 | 0.003147 | | 2 1 2 1 | 2 3 2 5 | 240 175 | (+) 28855 | -0.005237 | | 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | -0.004474 | | 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | 0.004584 | | 2 1 2 1 | 7 3 2 5 | 245 175 | (+) 30065 | -0.003530 | | 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | 0.004349 | | 2 1 2 1 | 3 4 2 5 | 241 176 | (+) 29096 | -0.003728 | | 2 1 2 1 | 3 4 2 5 | 241 176 | (-) 29096 | 0.005032 | | 2 1 2 1 | 7 4 2 5 | 245 176 | (-) 30066 | 0.003724 | | 2 1 2 1 | 2 5 2 5 | 240 177 | (+) 28857 | -0.003070 | | 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | -0.003107 | | 2 1 2 1 | 2 7 2 5 | 240 179 | (+) 28859 | -0.003662 | | 2 1 2 1 | 5 8 2 5 | 243 180 | (+) 29583 | 0.003345 | | 2 1 2 1 | 2 11 2 5 | 240 183 | (+) 28863 | -0.003116 | | 2 1 2 1 | 2 13 2 5 | 240 185 | (+) 28865 | -0.004114 | | 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | 0.003493 | | 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | -0.003595 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | 0.004496 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | 0.003950 | | 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | -0.003129 | | 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | 0.007073 | | 3 1 3 1 | 2 5 2 4 | 286 134 | (+) 40889 | -0.004875 | | 3 1 3 1 | 2 9 2 4 | 286 138 | (-) 40893 | 0.003710 | | 3 1 3 1 | 1 2 2 5 | 285 174 | (-) 40644 | -0.003123 | | 3 1 3 1 | 2 2 2 5 | 286 174 | (-) 40929 | 0.004730 | | 3 1 3 1 | 5 2 2 5 | 289 174 | (+) 41790 | -0.003081 | | 3 1 3 1 | 5 2 2 5 | 289 174 | (-) 41790 | 0.003147 | | 3 1 3 1 | 2 3 2 5 | 286 175 | (+) 40930 | -0.005237 | | 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | -0.004474 | | 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | 0.004584 | | 3 1 3 1 | 7 3 2 5 | 291 175 | (+) 42370 | -0.003530 | | 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | 0.004349 | | 3 1 3 1 | 3 4 2 5 | 287 176 | (+) 41217 | -0.003728 | | 3 1 3 1 | 3 4 2 5 | 287 176 | (-) 41217 | 0.005032 | | 3 1 3 1 | 7 4 2 5 | 291 176 | (-) 42371 | 0.003724 | | 3 1 3 1 | 2 5 2 5 | 286 177 | (+) 40932 | 0.003070 | | 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | -0.003107 | | 3 1 3 1 | 2 7 2 5 | 286 179 | (+) 40934 | -0.003662 | | 3 1 3 1 | 5 8 2 5 | 289 180 | (+) 41796 | 0.003345 | | 3 1 3 1 | 2 11 2 5 | 286 183 | (+) 40938 | 0.003116 | | 3 1 3 1 | 2 13 2 5 | 286 185 | (+) 40940 | -0.004114 | | 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | 0.010003 | | 2 2 2 2 | 5 1 2 2 | 243 239 | (-) 29642 | 0.003289 | | 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | -0.005037 | | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.006876 | | 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | -0.004983 | | 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | 0.007279 | | 3 2 3 2 | 5 1 2 2 | 289 239 | (+) 41855 | -0.004645 | | 3 2 3 2 | 5 1 2 2 | 289 239 | (-) 41855 | 0.002975 | | 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | -0.004983 | | 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | -0.007279 | | 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | 0.007174 | | 3 2 3 2 | 4 2 2 2 | 288 240 | (+) 41568 | -0.003226 | | 3 2 3 2 | 4 2 2 2 | 288 240 | (-) 41568 | -0.004063 | | 3 2 3 2 | 7 2 2 2 | 291 240 | (+) 42435 | 0.004719 | | 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | 0.007174 | | 3 2 3 2 | 2 4 2 2 | 286 242 | (+) 40997 | -0.003226 | | 3 2 3 2 | 2 4 2 2 | 286 242 | (-) 40997 | 0.004063 | | 3 2 3 2 | 5 4 2 2 | 289 242 | (+) 41858 | -0.003517 | | 3 2 3 2 | 1 5 2 2 | 285 243 | (+) 40713 | -0.004645 | | 3 2 3 2 | 1 5 2 2 | 285 243 | (-) 40713 | -0.002975 | | 3 2 3 2 | 4 5 2 2 | 288 243 | (+) 41571 | -0.003517 | | 3 2 3 2 | 2 7 2 2 | 286 245 | (+) 41000 | 0.004719 | | 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | 0.010003 | | 3 3 3 3 | 5 1 2 2 | 289 285 | (-) 41901 | 0.003289 | | 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | -0.005037 | | 2 2 1 1 | 2 1 4 4 | 71 70 | (-) 49833 | 0.003789 | | 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | -0.004526 | | 2 2 1 1 | 5 2 5 4 | 97 71 | (-) 52005 | 0.004327 | | 1 2 2 1 | 2 2 2 4 | 160 71 | (-) 60069 | 0.003575 | | 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | -0.004655 | | 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | -0.003144 | | 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | -0.011258 | | 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | -0.005391 | | 1 2 2 1 | 5 2 2 5 | 163 94 | (-) 60575 | 0.007065 | | 1 2 2 1 | 8 2 2 5 | 166 94 | (-) 61067 | -0.003285 | | 1 2 2 1 | 10 2 2 5 | 168 94 | (-) 61400 | 0.003587 | | 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | -0.007124 | | 1 2 2 1 | 13 2 2 5 | 171 94 | (-) 61907 | -0.003011 | | 4 2 3 1 | 1 2 2 4 | 213 71 | (+) 69927 | 0.004875 | | 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | 0.011258 | | 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | -0.005391 | | 4 2 3 1 | 1 2 2 5 | 213 94 | (+) 69950 | -0.003070 | | 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | -0.007065 | | 4 2 3 1 | 2 2 2 5 | 214 94 | (-) 70163 | 0.003587 | | 4 2 3 1 | 3 2 2 5 | 215 94 | (+) 70377 | 0.003116 | | 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | -0.007124 | | 1 1 2 2 | 11 5 2 2 | 169 163 | (-) 61637 | -0.003737 | | 4 1 3 2 | 3 5 2 2 | 215 163 | (+) 70446 | 0.010365 | | 4 1 3 2 | 3 10 2 2 | 215 168 | (+) 70451 | 0.003436 | | 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | -0.010365 | | 4 1 3 2 | 2 11 2 2 | 214 169 | (+) 70238 | 0.003436 | | 4 4 3 3 | 3 1 2 2 | 215 213 | (-) 70496 | 0.003737 | | 3 3 1 1 | 2 1 4 4 | 71 70 | (-) 74809 | 0.003789 | | 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | -0.004526 | | 3 3 1 1 | 5 2 5 4 | 97 71 | (-) 76981 | 0.004327 | | 4 3 2 1 | 1 2 2 4 | 127 71 | (+) 80326 | 0.004875 | | 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | 0.011258 | | 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | -0.005391 | | 4 3 2 1 | 1 2 2 5 | 127 94 | (+) 80349 | -0.003070 | | 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | -0.007065 | | 4 3 2 1 | 2 2 2 5 | 128 94 | (-) 80476 | 0.003587 | | 4 3 2 1 | 3 2 2 5 | 129 94 | (+) 80604 | 0.003116 | | 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | -0.007124 | | 1 3 3 1 | 2 2 2 4 | 182 71 | (-) 88796 | 0.003575 | | 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | -0.004655 | | 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | -0.003144 | | 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | 0.011258 | | 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | 0.005391 | | 1 3 3 1 | 5 2 2 5 | 185 94 | (-) 89368 | -0.007065 | | 1 3 3 1 | 8 2 2 5 | 188 94 | (-) 89926 | -0.003285 | | 1 3 3 1 | 10 2 2 5 | 190 94 | (-) 90303 | -0.003587 | | 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | 0.007124 | | 1 3 3 1 | 13 2 2 5 | 193 94 | (-) 90876 | -0.003011 | | 4 4 2 2 | 3 1 2 2 | 129 127 | (-) 80637 | 0.003737 | | 1 1 3 3 | 11 5 2 2 | 191 185 | (-) 90584 | -0.003737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9436 Printed all single excitations greater than 0.199458 Printed all double excitations greater than 0.002943 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 101465 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.159 Start vector guessed from diagonal ... selected element no.160 Start vector guessed from diagonal ... selected element no.161 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3769136685 10.2563426465 2 0.4492087550 12.2235920219 3 0.4990099336 13.5787510272 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.822599066962709 @@ 2 2 -459.750303980456920 @@ 2 3 -459.700502801847279 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9099 % Double Excitation Contribution : 3.0901 % ||T1||/||T2|| : 5.6001 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.967430 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.076200 | | 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.058145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.196886 Printed all double excitations greater than 0.035158 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4333 % Double Excitation Contribution : 2.5667 % ||T1||/||T2|| : 6.1613 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.760641 | | 1 2 | 3 2 | 161 | | -0.557875 | | 1 2 | 4 2 | 162 | | -0.219317 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.035080 | | 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.035981 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.045054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.197417 Printed all double excitations greater than 0.032042 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0455 % Double Excitation Contribution : 2.9545 % ||T1||/||T2|| : 5.7312 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.602388 | | 1 2 | 3 2 | 161 | | 0.750539 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.040290 | | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.052215 | | 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.037844 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.048474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.197023 Printed all double excitations greater than 0.034377 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202707 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.159 Start vector guessed from diagonal ... selected element no.160 Start vector guessed from diagonal ... selected element no.161 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3675509627 10.0015704633 2 0.4124729499 11.2239599149 3 0.4883180805 13.2878109048 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.831961772706165 @@ 2 2 -459.787039785564161 @@ 2 3 -459.711194654936776 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0681 % Double Excitation Contribution (+/-): 0.2574 % / 0.6744 % ||T1||/||T2|| : 10.3108 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.967159 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.031147 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.022506 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.028557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.199066 Printed all double excitations greater than 0.019307 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3928 % Double Excitation Contribution (+/-): 0.1471 % / 0.4602 % ||T1||/||T2|| : 12.7940 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | -0.633025 | | 1 2 | 3 2 | 161 | | 0.679151 | | 1 2 | 4 2 | 162 | | 0.293712 | +-----------------------------------------------------------------------------+ | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.016045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.199392 Printed all double excitations greater than 0.015585 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1167 % Double Excitation Contribution (+/-): 0.2324 % / 0.6509 % ||T1||/||T2|| : 10.5927 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.737205 | | 1 2 | 3 2 | 161 | | 0.633953 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | 0.020344 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.022944 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.026688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.199115 Printed all double excitations greater than 0.018797 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 101465 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.181 Start vector guessed from diagonal ... selected element no.182 Start vector guessed from diagonal ... selected element no.183 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3769136685 10.2563426465 2 0.4492087550 12.2235920219 3 0.4990099336 13.5787510272 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.822599066962709 @@ 3 2 -459.750303980456920 @@ 3 3 -459.700502801847279 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9099 % Double Excitation Contribution : 3.0901 % ||T1||/||T2|| : 5.6001 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.967430 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.076200 | | 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.058145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.196886 Printed all double excitations greater than 0.035158 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4333 % Double Excitation Contribution : 2.5667 % ||T1||/||T2|| : 6.1613 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.760641 | | 1 3 | 3 2 | 183 | | -0.557875 | | 1 3 | 4 2 | 184 | | -0.219317 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.035080 | | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.045054 | | 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.035981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.197417 Printed all double excitations greater than 0.032042 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0455 % Double Excitation Contribution : 2.9545 % ||T1||/||T2|| : 5.7312 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.602388 | | 1 3 | 3 2 | 183 | | 0.750539 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.040290 | | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.048474 | | 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.037844 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.052215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.197023 Printed all double excitations greater than 0.034377 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202707 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.181 Start vector guessed from diagonal ... selected element no.182 Start vector guessed from diagonal ... selected element no.183 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3675509627 10.0015704633 2 0.4124729499 11.2239599149 3 0.4883180805 13.2878109048 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.831961772706109 @@ 3 2 -459.787039785564161 @@ 3 3 -459.711194654936833 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0681 % Double Excitation Contribution (+/-): 0.2574 % / 0.6744 % ||T1||/||T2|| : 10.3108 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.967159 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.031147 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.028557 | | 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.022506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.199066 Printed all double excitations greater than 0.019307 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3928 % Double Excitation Contribution (+/-): 0.1471 % / 0.4602 % ||T1||/||T2|| : 12.7940 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | -0.633025 | | 1 3 | 3 2 | 183 | | 0.679151 | | 1 3 | 4 2 | 184 | | 0.293712 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.016045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.199392 Printed all double excitations greater than 0.015585 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1167 % Double Excitation Contribution (+/-): 0.2324 % / 0.6509 % ||T1||/||T2|| : 10.5927 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.737205 | | 1 3 | 3 2 | 183 | | 0.633953 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.022944 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.026688 | | 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | -0.020344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.199115 Printed all double excitations greater than 0.018797 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 95005 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no. 79 Start vector guessed from diagonal ... selected element no.126 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5237115635 14.2509165684 2 0.5273802198 14.3507457862 3 0.5748226078 15.6417188321 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.675801171968487 @@ 4 2 -459.672132515607245 @@ 4 3 -459.624690127673716 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1474 % Double Excitation Contribution : 2.8526 % ||T1||/||T2|| : 5.8358 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.693059 | | 3 2 | 1 2 | 79 | | 0.693060 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.050422 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.044834 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.044834 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.050422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.197127 Printed all double excitations greater than 0.033779 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2903 % Double Excitation Contribution : 2.7097 % ||T1||/||T2|| : 5.9920 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.692658 | | 3 2 | 1 2 | 79 | | -0.692653 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.042186 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.042186 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.042186 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.042186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.197272 Printed all double excitations greater than 0.032922 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6471 % Double Excitation Contribution : 2.3529 % ||T1||/||T2|| : 6.4421 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 126 | | 0.692875 | | 3 2 | 2 2 | 80 | | -0.692873 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 71 70 | 15458 | 0.007305 | | 3 2 1 1 | 1 2 4 4 | 70 71 | 15680 | -0.007305 | | 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.009703 | | 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.009089 | | 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.009703 | | 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.009089 | | 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.006650 | | 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | -0.008822 | | 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.012062 | | 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.024583 | | 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | -0.011709 | | 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.024583 | | 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.011709 | | 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | -0.008604 | | 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | 0.009869 | | 1 2 3 1 | 25 2 1 5 | 162 94 | 20901 | 0.006249 | | 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | 0.017092 | | 1 2 3 1 | 31 2 1 5 | 168 94 | 20907 | 0.007195 | | 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | -0.015230 | | 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | -0.017092 | | 1 2 3 1 | 34 2 2 5 | 214 94 | 20953 | 0.007195 | | 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | -0.015230 | | 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.024583 | | 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | 0.017093 | | 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.011709 | | 3 1 1 2 | 2 13 5 1 | 94 128 | 28415 | -0.007195 | | 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | 0.015230 | | 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.006650 | | 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | 0.008604 | | 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | 0.008822 | | 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | -0.009869 | | 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | 0.012062 | | 3 1 1 2 | 2 26 5 2 | 94 184 | 40903 | -0.006249 | | 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.024583 | | 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | 0.017092 | | 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | -0.011709 | | 3 1 1 2 | 2 32 5 2 | 94 190 | 42241 | 0.007195 | | 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | -0.015230 | | 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.007916 | | 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | -0.012726 | | 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | 0.007831 | | 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | -0.007830 | | 1 1 3 2 | 26 25 1 2 | 163 183 | 40749 | -0.007916 | | 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.007917 | | 1 1 3 2 | 24 27 1 2 | 161 185 | 41193 | -0.007916 | | 1 1 3 2 | 29 27 1 2 | 166 185 | 41198 | -0.012726 | | 1 1 3 2 | 32 27 1 2 | 169 185 | 41201 | 0.007831 | | 1 1 3 2 | 26 30 1 2 | 163 188 | 41864 | -0.012726 | | 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | 0.012726 | | 1 1 3 2 | 26 33 1 2 | 163 191 | 42533 | -0.007831 | | 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | -0.008499 | | 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | -0.009066 | | 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | 0.010248 | | 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | -0.008668 | | 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | -0.008499 | | 4 1 1 1 | 3 38 4 4 | 36 167 | 74167 | -0.006949 | | 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | -0.009488 | | 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | -0.010837 | | 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.016763 | | 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | -0.011083 | | 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | -0.008591 | | 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.012937 | | 4 1 1 1 | 9 6 1 5 | 9 178 | 75757 | 0.007391 | | 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | 0.011799 | | 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.012782 | | 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.007500 | | 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | 0.010249 | | 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | -0.022136 | | 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | 0.011337 | | 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.011093 | | 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.012937 | | 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | 0.008052 | | 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | -0.008201 | | 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | -0.008308 | | 3 1 2 1 | 14 5 2 5 | 92 177 | 75693 | -0.007579 | | 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.012782 | | 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.007500 | | 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | -0.010248 | | 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | 0.008499 | | 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.006516 | | 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.012283 | | 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.012782 | | 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | -0.007514 | | 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | -0.007500 | | 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | -0.013508 | | 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.009341 | | 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.012937 | | 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | 0.011112 | | 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | -0.009760 | | 2 1 3 1 | 8 1 2 5 | 132 173 | 75145 | -0.007646 | | 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.012937 | | 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | 0.009066 | | 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | 0.010248 | | 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | 0.008668 | | 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | -0.008499 | | 4 3 1 3 | 2 2 5 1 | 46 263 | 88289 | 0.006949 | | 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | -0.011336 | | 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.011092 | | 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.012937 | | 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | -0.008052 | | 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | 0.009488 | | 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | 0.010837 | | 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | -0.011112 | | 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | 0.009760 | | 4 3 1 3 | 8 9 4 1 | 41 270 | 89313 | 0.007646 | | 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.012937 | | 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.012937 | | 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | -0.011799 | | 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | 0.013508 | | 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | 0.008201 | | 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | 0.008308 | | 3 3 2 3 | 10 13 1 1 | 65 274 | 89925 | -0.007391 | | 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.006516 | | 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | 0.012283 | | 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.012782 | | 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | 0.007515 | | 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | -0.007500 | | 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.009341 | | 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.012937 | | 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | 0.022136 | | 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.016762 | | 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | 0.011083 | | 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | 0.008591 | | 2 3 3 3 | 1 12 1 1 | 102 273 | 89815 | 0.007579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.197633 Printed all double excitations greater than 0.006136 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 189863 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no. 79 Start vector guessed from diagonal ... selected element no.126 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5117758154 13.9261283411 2 0.5285591482 14.3828260583 3 0.5475710708 14.9001667897 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.687736920065788 @@ 4 2 -459.670953587265330 @@ 4 3 -459.651941664627657 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2374 % Double Excitation Contribution (+/-): 0.1892 % / 0.5733 % ||T1||/||T2|| : 11.4077 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.696672 | | 3 2 | 1 2 | 79 | | 0.696673 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.019504 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.019504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.199236 Printed all double excitations greater than 0.017465 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1263 % Double Excitation Contribution (+/-): 0.1979 % / 0.6758 % ||T1||/||T2|| : 10.6515 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.699773 | | 3 2 | 1 2 | 79 | | -0.699773 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.024177 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.024178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.199124 Printed all double excitations greater than 0.018694 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4450 % Double Excitation Contribution (+/-): 0.1267 % / 0.4283 % ||T1||/||T2|| : 13.3852 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 126 | | 0.693450 | | 3 2 | 2 2 | 80 | | 0.693396 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | 0.003652 | | 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | -0.003652 | | 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.004774 | | 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | 0.004444 | | 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.004775 | | 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | -0.004445 | | 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.003312 | | 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | -0.004223 | | 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | -0.003000 | | 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.006649 | | 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | -0.004157 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.004526 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.011461 | | 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.005648 | | 1 2 3 1 | 26 2 1 5 | 163 94 | (-) 20902 | 0.005035 | | 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | -0.003702 | | 1 2 3 1 | 32 2 1 5 | 169 94 | (-) 20908 | 0.003151 | | 1 2 3 1 | 34 2 1 5 | 171 94 | (-) 20910 | -0.003053 | | 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | 0.004026 | | 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | -0.007317 | | 1 2 3 1 | 34 2 2 5 | 214 94 | (-) 20953 | 0.003440 | | 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.006851 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.004526 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.011461 | | 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | 0.004027 | | 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | 0.007319 | | 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.005649 | | 3 1 1 2 | 2 13 5 1 | 94 128 | (-) 28415 | -0.003440 | | 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.006851 | | 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.003313 | | 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | 0.004223 | | 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | 0.003000 | | 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.006649 | | 3 1 1 2 | 2 27 5 2 | 94 185 | (-) 41126 | 0.005036 | | 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | 0.003702 | | 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | -0.004158 | | 3 1 1 2 | 2 33 5 2 | 94 191 | (-) 42464 | 0.003152 | | 3 1 1 2 | 2 35 5 2 | 94 193 | (-) 42910 | 0.003053 | | 1 1 3 2 | 29 12 1 1 | 166 127 | (-) 28264 | 0.003261 | | 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | -0.005105 | | 1 1 3 2 | 35 12 2 1 | 215 127 | (-) 28313 | 0.003678 | | 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.004927 | | 1 1 3 2 | 33 14 2 1 | 213 129 | (-) 28757 | -0.003678 | | 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | 0.004203 | | 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | 0.004265 | | 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | 0.004202 | | 1 1 3 2 | 29 27 1 2 | 166 185 | (-) 41198 | 0.006182 | | 1 1 3 2 | 32 27 1 2 | 169 185 | (-) 41201 | -0.003857 | | 1 1 3 2 | 34 27 1 2 | 171 185 | (-) 41203 | 0.003080 | | 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.004927 | | 1 1 3 2 | 26 30 1 2 | 163 188 | (+) 41864 | -0.006398 | | 1 1 3 2 | 26 30 1 2 | 163 188 | (-) 41864 | 0.006182 | | 1 1 3 2 | 33 30 2 2 | 213 188 | (-) 41914 | -0.003261 | | 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | -0.004863 | | 1 1 3 2 | 25 33 1 2 | 162 191 | (+) 42532 | -0.003881 | | 1 1 3 2 | 26 33 1 2 | 163 191 | (-) 42533 | 0.003857 | | 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | -0.005106 | | 1 1 3 2 | 26 35 1 2 | 163 193 | (-) 42979 | 0.003080 | | 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.004330 | | 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | 0.005810 | | 4 1 1 1 | 6 38 3 4 | 28 167 | (+) 74159 | 0.003054 | | 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | 0.005023 | | 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | -0.004265 | | 4 1 1 1 | 8 38 3 4 | 30 167 | (+) 74161 | 0.003653 | | 4 1 1 1 | 1 38 4 4 | 34 167 | (+) 74165 | -0.003165 | | 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | -0.004188 | | 4 1 1 1 | 3 38 4 4 | 36 167 | (+) 74167 | 0.003158 | | 4 1 1 1 | 3 38 4 4 | 36 167 | (-) 74167 | -0.003480 | | 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | 0.003684 | | 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | -0.004525 | | 4 1 1 1 | 7 40 4 4 | 40 169 | (+) 74465 | 0.003386 | | 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | -0.005219 | | 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.006581 | | 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | -0.005491 | | 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | -0.004262 | | 4 1 1 1 | 9 6 1 5 | 9 178 | (-) 75757 | 0.003386 | | 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | 0.004542 | | 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.011038 | | 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.004062 | | 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.005144 | | 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.004387 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | 0.003401 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | -0.003960 | | 3 1 2 1 | 15 1 1 5 | 70 173 | (+) 75083 | -0.003166 | | 3 1 2 1 | 13 5 2 5 | 91 177 | (+) 75692 | 0.003184 | | 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | -0.004071 | | 3 1 2 1 | 14 5 2 5 | 92 177 | (-) 75693 | -0.003713 | | 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.005774 | | 2 1 3 1 | 3 36 2 4 | 127 165 | (+) 73964 | -0.003524 | | 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | -0.003157 | | 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.006004 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | -0.005600 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.006301 | | 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | -0.003673 | | 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | -0.003718 | | 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.006452 | | 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004197 | | 2 1 3 1 | 15 38 2 4 | 139 167 | (+) 74270 | 0.003887 | | 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.004530 | | 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.006384 | | 2 1 3 1 | 18 38 2 4 | 142 167 | (+) 74273 | 0.003218 | | 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.005089 | | 2 1 3 1 | 5 1 2 5 | 129 173 | (-) 75142 | -0.003910 | | 2 1 3 1 | 8 1 2 5 | 132 173 | (-) 75145 | -0.003082 | | 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.004333 | | 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | 0.005813 | | 4 3 1 3 | 5 2 4 1 | 38 263 | (+) 88281 | -0.003055 | | 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | -0.005024 | | 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | -0.004266 | | 4 3 1 3 | 7 2 4 1 | 40 263 | (+) 88283 | 0.003654 | | 4 3 1 3 | 11 2 4 1 | 44 263 | (+) 88287 | 0.003166 | | 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | 0.004188 | | 4 3 1 3 | 2 2 5 1 | 46 263 | (+) 88289 | 0.003158 | | 4 3 1 3 | 2 2 5 1 | 46 263 | (-) 88289 | -0.003481 | | 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.004062 | | 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.005144 | | 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.004387 | | 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | 0.003684 | | 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | -0.004525 | | 4 3 1 3 | 6 4 5 1 | 50 265 | (+) 88587 | 0.003386 | | 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | -0.005219 | | 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.005090 | | 4 3 1 3 | 5 9 4 1 | 38 270 | (-) 89310 | -0.003910 | | 4 3 1 3 | 8 9 4 1 | 41 270 | (-) 89313 | -0.003082 | | 4 3 1 3 | 8 13 2 1 | 19 274 | (+) 89879 | -0.003218 | | 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | 0.004542 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.005776 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.006455 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | 0.003400 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | -0.003959 | | 3 3 2 3 | 2 8 2 1 | 80 269 | (+) 89205 | -0.003166 | | 3 3 2 3 | 23 12 2 1 | 101 273 | (+) 89814 | 0.003184 | | 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | -0.004071 | | 3 3 2 3 | 10 13 1 1 | 65 274 | (-) 89925 | 0.003386 | | 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | -0.003157 | | 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.006003 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | 0.005600 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.006302 | | 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | -0.003673 | | 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | 0.003719 | | 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.004530 | | 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.006384 | | 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.011042 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004198 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.006582 | | 2 3 3 3 | 3 6 2 1 | 127 267 | (+) 88958 | -0.003887 | | 2 3 3 3 | 15 8 2 1 | 139 269 | (+) 89264 | 0.003524 | | 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | -0.005491 | | 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | -0.004263 | | 2 3 3 3 | 1 12 1 1 | 102 273 | (-) 89815 | -0.003714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.199444 Printed all double excitations greater than 0.002980 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 307 Number of t2 amplitudes : 108108 Total number of amplitudes in ccsd : 108415 Iter. 1: Coupled cluster RSTAR energy : -460.1995127354245483 Iter. 1: Coupled cluster CCSD energy : -460.2089038953385511 Iter. 2: Coupled cluster CCSD energy : -460.2130775489702046 Iter. 3: Coupled cluster CCSD energy : -460.2130073635926237 Iter. 4: Coupled cluster CCSD energy : -460.2129820118820476 Iter. 5: Coupled cluster CCSD energy : -460.2129886832711350 Iter. 6: Coupled cluster CCSD energy : -460.2129881782389020 Iter. 7: Coupled cluster CCSD energy : -460.2129881486389422 Iter. 8: Coupled cluster CCSD energy : -460.2129882033277113 Iter. 9: Coupled cluster CCSD energy : -460.2129881956010422 CCSD energy converged to within 0.10D-07 is -460.212988195601 Final 2-norm of the CC vector function: 4.22593483D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.8391020745 Total RSTAR energy: -460.1995127354 Total CCSD energy: -460.2129881956 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108415 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5207716444 14.1709173017 2 0.5578627816 15.1802184859 3 0.5675608999 15.4441177110 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.692216551189517 @@ 1 2 -459.655125414025690 @@ 1 3 -459.645427295654770 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8333 % Double Excitation Contribution : 3.1667 % ||T1||/||T2|| : 5.5297 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.691723 | | 3 3 | 1 2 | 285 | | -0.691723 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.053562 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.053562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.196808 Printed all double excitations greater than 0.035591 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8925 % Double Excitation Contribution : 5.1075 % ||T1||/||T2|| : 4.3103 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.922958 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.052360 | | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.057436 | | 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.047074 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.057436 | | 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | -0.047074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9304 Printed all single excitations greater than 0.194826 Printed all double excitations greater than 0.045200 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6843 % Double Excitation Contribution : 4.3157 % ||T1||/||T2|| : 4.7086 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.233648 | | 1 1 | 2 5 | 174 | | -0.294700 | | 2 2 | 1 2 | 239 | | 0.628334 | | 3 3 | 1 2 | 285 | | 0.628334 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.048982 | | 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.070650 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.048982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.195637 Printed all double excitations greater than 0.041549 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216523 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4893340321 13.3154563542 2 0.5097531999 13.8710901738 3 0.5118075882 13.9269929243 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.723654163511071 @@ 1 2 -459.703234995733794 @@ 1 3 -459.701180607393837 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2882 % Double Excitation Contribution (+/-): 0.2697 % / 0.4421 % ||T1||/||T2|| : 11.8106 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.667075 | | 3 3 | 1 2 | 285 | | 0.667075 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.031800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9439 Printed all single excitations greater than 0.199287 Printed all double excitations greater than 0.016874 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0633 % Double Excitation Contribution (+/-): 0.1723 % / 0.7644 % ||T1||/||T2|| : 10.2837 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | -0.695428 | | 3 3 | 1 2 | 285 | | 0.695428 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.039960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.199061 Printed all double excitations greater than 0.019357 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2765 % Double Excitation Contribution (+/-): 0.1780 % / 0.5455 % ||T1||/||T2|| : 11.7140 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 2 2 | 240 | | -0.662592 | | 3 3 | 2 2 | 286 | | -0.662592 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | 0.003943 | | 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | -0.004634 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | 0.003996 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | 0.005199 | | 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | -0.003962 | | 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | 0.008789 | | 2 1 2 1 | 2 5 2 4 | 240 134 | (+) 28814 | 0.004535 | | 2 1 2 1 | 2 9 2 4 | 240 138 | (-) 28818 | 0.004559 | | 2 1 2 1 | 2 2 2 5 | 240 174 | (-) 28854 | 0.005673 | | 2 1 2 1 | 2 3 2 5 | 240 175 | (+) 28855 | -0.005021 | | 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | -0.004626 | | 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | 0.005444 | | 2 1 2 1 | 7 3 2 5 | 245 175 | (+) 30065 | -0.003726 | | 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | 0.005355 | | 2 1 2 1 | 3 4 2 5 | 241 176 | (+) 29096 | -0.004166 | | 2 1 2 1 | 3 4 2 5 | 241 176 | (-) 29096 | 0.006065 | | 2 1 2 1 | 7 4 2 5 | 245 176 | (-) 30066 | 0.004440 | | 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | 0.003825 | | 2 1 2 1 | 2 7 2 5 | 240 179 | (+) 28859 | -0.003557 | | 2 1 2 1 | 5 8 2 5 | 243 180 | (+) 29583 | 0.003558 | | 2 1 2 1 | 2 13 2 5 | 240 185 | (+) 28865 | -0.004318 | | 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | 0.003943 | | 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | -0.004634 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | 0.003996 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | 0.005199 | | 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | -0.003962 | | 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | 0.008789 | | 3 1 3 1 | 2 5 2 4 | 286 134 | (+) 40889 | -0.004535 | | 3 1 3 1 | 2 9 2 4 | 286 138 | (-) 40893 | 0.004559 | | 3 1 3 1 | 2 2 2 5 | 286 174 | (-) 40929 | 0.005673 | | 3 1 3 1 | 2 3 2 5 | 286 175 | (+) 40930 | -0.005021 | | 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | -0.004626 | | 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | 0.005444 | | 3 1 3 1 | 7 3 2 5 | 291 175 | (+) 42370 | -0.003726 | | 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | 0.005355 | | 3 1 3 1 | 3 4 2 5 | 287 176 | (+) 41217 | -0.004166 | | 3 1 3 1 | 3 4 2 5 | 287 176 | (-) 41217 | 0.006065 | | 3 1 3 1 | 7 4 2 5 | 291 176 | (-) 42371 | 0.004440 | | 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | 0.003825 | | 3 1 3 1 | 2 7 2 5 | 286 179 | (+) 40934 | -0.003557 | | 3 1 3 1 | 5 8 2 5 | 289 180 | (+) 41796 | 0.003558 | | 3 1 3 1 | 2 13 2 5 | 286 185 | (+) 40940 | -0.004318 | | 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | 0.012873 | | 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | -0.005911 | | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.007961 | | 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | -0.006053 | | 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | 0.008197 | | 3 2 3 2 | 5 1 2 2 | 289 239 | (+) 41855 | -0.004516 | | 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | -0.006053 | | 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | -0.008197 | | 3 2 3 2 | 2 2 2 2 | 286 240 | (+) 40995 | 0.003704 | | 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | 0.007509 | | 3 2 3 2 | 4 2 2 2 | 288 240 | (-) 41568 | -0.004205 | | 3 2 3 2 | 7 2 2 2 | 291 240 | (+) 42435 | 0.005030 | | 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | 0.007509 | | 3 2 3 2 | 2 4 2 2 | 286 242 | (-) 40997 | 0.004205 | | 3 2 3 2 | 5 4 2 2 | 289 242 | (+) 41858 | -0.003632 | | 3 2 3 2 | 1 5 2 2 | 285 243 | (+) 40713 | -0.004516 | | 3 2 3 2 | 4 5 2 2 | 288 243 | (+) 41571 | -0.003632 | | 3 2 3 2 | 2 7 2 2 | 286 245 | (+) 41000 | 0.005030 | | 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | 0.012873 | | 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | -0.005911 | | 2 2 1 1 | 2 1 4 4 | 71 70 | (-) 49833 | 0.003920 | | 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | -0.004445 | | 2 2 1 1 | 5 2 5 4 | 97 71 | (-) 52005 | 0.005000 | | 1 2 2 1 | 2 2 2 4 | 160 71 | (-) 60069 | 0.004588 | | 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | -0.005436 | | 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | -0.004124 | | 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | -0.013624 | | 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | -0.006974 | | 1 2 2 1 | 5 2 2 5 | 163 94 | (-) 60575 | 0.009446 | | 1 2 2 1 | 8 2 2 5 | 166 94 | (-) 61067 | -0.003843 | | 1 2 2 1 | 10 2 2 5 | 168 94 | (-) 61400 | 0.004767 | | 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | -0.008779 | | 1 2 2 1 | 13 2 2 5 | 171 94 | (-) 61907 | -0.003839 | | 4 2 3 1 | 1 2 2 4 | 213 71 | (+) 69927 | 0.004535 | | 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | 0.013624 | | 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | -0.006974 | | 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | -0.009446 | | 4 2 3 1 | 2 2 2 5 | 214 94 | (-) 70163 | 0.004767 | | 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | -0.008779 | | 1 1 2 2 | 11 5 2 2 | 169 163 | (-) 61637 | -0.003858 | | 4 1 3 2 | 3 5 2 2 | 215 163 | (+) 70446 | 0.010830 | | 4 1 3 2 | 3 10 2 2 | 215 168 | (+) 70451 | 0.003678 | | 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | -0.010830 | | 4 1 3 2 | 2 11 2 2 | 214 169 | (+) 70238 | 0.003678 | | 4 4 3 3 | 3 1 2 2 | 215 213 | (-) 70496 | 0.003858 | | 3 3 1 1 | 2 1 4 4 | 71 70 | (-) 74809 | 0.003920 | | 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | -0.004445 | | 3 3 1 1 | 5 2 5 4 | 97 71 | (-) 76981 | 0.005000 | | 4 3 2 1 | 1 2 2 4 | 127 71 | (+) 80326 | 0.004535 | | 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | 0.013624 | | 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | -0.006974 | | 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | -0.009446 | | 4 3 2 1 | 2 2 2 5 | 128 94 | (-) 80476 | 0.004767 | | 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | -0.008779 | | 1 3 3 1 | 2 2 2 4 | 182 71 | (-) 88796 | 0.004588 | | 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | -0.005436 | | 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | -0.004124 | | 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | 0.013624 | | 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | 0.006974 | | 1 3 3 1 | 5 2 2 5 | 185 94 | (-) 89368 | -0.009446 | | 1 3 3 1 | 8 2 2 5 | 188 94 | (-) 89926 | -0.003843 | | 1 3 3 1 | 10 2 2 5 | 190 94 | (-) 90303 | -0.004767 | | 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | 0.008779 | | 1 3 3 1 | 13 2 2 5 | 193 94 | (-) 90876 | -0.003839 | | 4 4 2 2 | 3 1 2 2 | 129 127 | (-) 80637 | 0.003858 | | 1 1 3 3 | 11 5 2 2 | 191 185 | (-) 90584 | -0.003858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9393 Printed all single excitations greater than 0.199275 Printed all double excitations greater than 0.003402 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 101465 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3763415307 10.2407739866 2 0.4456346483 12.1263356308 3 0.4962784882 13.5044246169 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.836646664880220 @@ 2 2 -459.767353547349842 @@ 2 3 -459.716709707424570 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3187 % Double Excitation Contribution : 3.6813 % ||T1||/||T2|| : 5.1151 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.963085 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.079775 | | 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.057138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.196284 Printed all double excitations greater than 0.038373 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4698 % Double Excitation Contribution : 3.5302 % ||T1||/||T2|| : 5.2276 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.743683 | | 1 2 | 3 2 | 161 | | -0.567818 | | 1 2 | 4 2 | 162 | | -0.225274 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.038321 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.048828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.196438 Printed all double excitations greater than 0.037577 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1495 % Double Excitation Contribution : 3.8505 % ||T1||/||T2|| : 4.9971 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.613890 | | 1 2 | 3 2 | 161 | | 0.733931 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.041691 | | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.058313 | | 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.040144 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.052760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.196112 Printed all double excitations greater than 0.039245 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202707 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3667524501 9.9798418288 2 0.4094491075 11.1416769797 3 0.4862223040 13.2307819259 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.846235745531260 @@ 2 2 -459.803539088060575 @@ 2 3 -459.726765891590105 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9432 % Double Excitation Contribution (+/-): 0.2338 % / 0.8230 % ||T1||/||T2|| : 9.6761 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.964984 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.033097 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.021301 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.028980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.198940 Printed all double excitations greater than 0.020560 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2015 % Double Excitation Contribution (+/-): 0.1460 % / 0.6525 % ||T1||/||T2|| : 11.1461 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | -0.626817 | | 1 2 | 3 2 | 161 | | 0.681923 | | 1 2 | 4 2 | 162 | | 0.297517 | +-----------------------------------------------------------------------------+ | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.018063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.199200 Printed all double excitations greater than 0.017872 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9378 % Double Excitation Contribution (+/-): 0.2167 % / 0.8456 % ||T1||/||T2|| : 9.6509 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.740177 | | 1 2 | 3 2 | 161 | | 0.627551 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.024067 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.028931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.198935 Printed all double excitations greater than 0.020613 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 101465 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3763415307 10.2407739866 2 0.4456346483 12.1263356309 3 0.4962784882 13.5044246169 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.836646664879652 @@ 3 2 -459.767353547349160 @@ 3 3 -459.716709707423831 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3187 % Double Excitation Contribution : 3.6813 % ||T1||/||T2|| : 5.1151 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.963085 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.079775 | | 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.057138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.196284 Printed all double excitations greater than 0.038373 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4698 % Double Excitation Contribution : 3.5302 % ||T1||/||T2|| : 5.2276 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.743683 | | 1 3 | 3 2 | 183 | | -0.567818 | | 1 3 | 4 2 | 184 | | -0.225274 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.048828 | | 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.038321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.196438 Printed all double excitations greater than 0.037577 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1495 % Double Excitation Contribution : 3.8505 % ||T1||/||T2|| : 4.9971 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.613890 | | 1 3 | 3 2 | 183 | | 0.733931 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.041691 | | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.052760 | | 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.040144 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.058313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.196112 Printed all double excitations greater than 0.039245 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202707 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3667524501 9.9798418288 2 0.4094491075 11.1416769797 3 0.4862223040 13.2307819259 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.846235745530635 @@ 3 2 -459.803539088059949 @@ 3 3 -459.726765891589537 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9432 % Double Excitation Contribution (+/-): 0.2338 % / 0.8230 % ||T1||/||T2|| : 9.6761 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.964984 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.033097 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.028980 | | 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.021301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.198940 Printed all double excitations greater than 0.020560 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2015 % Double Excitation Contribution (+/-): 0.1460 % / 0.6525 % ||T1||/||T2|| : 11.1461 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | -0.626817 | | 1 3 | 3 2 | 183 | | 0.681923 | | 1 3 | 4 2 | 184 | | 0.297517 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.018063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.199200 Printed all double excitations greater than 0.017872 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9378 % Double Excitation Contribution (+/-): 0.2167 % / 0.8456 % ||T1||/||T2|| : 9.6509 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.740177 | | 1 3 | 3 2 | 183 | | 0.627551 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.024067 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.028931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.198935 Printed all double excitations greater than 0.020613 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 95005 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5207712331 14.1709061091 2 0.5244607908 14.2713040809 3 0.5687678529 15.4769605726 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.692216962511566 @@ 4 2 -459.688527404825550 @@ 4 3 -459.644220342661640 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2015 % Double Excitation Contribution : 3.7985 % ||T1||/||T2|| : 5.0325 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.689462 | | 3 2 | 1 2 | 79 | | 0.689462 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.057949 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.048826 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.048826 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.057949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.196165 Printed all double excitations greater than 0.038980 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3986 % Double Excitation Contribution : 3.6014 % ||T1||/||T2|| : 5.1737 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.688970 | | 3 2 | 1 2 | 79 | | -0.688970 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.045975 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.045975 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.045975 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.045975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.196366 Printed all double excitations greater than 0.037955 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4520 % Double Excitation Contribution : 3.5480 % ||T1||/||T2|| : 5.2139 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 126 | | 0.688140 | | 3 2 | 2 2 | 80 | | -0.688137 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.008877 | | 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.010366 | | 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.008877 | | 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.010366 | | 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.008045 | | 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | -0.010530 | | 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.015835 | | 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.029261 | | 1 2 3 1 | 30 2 1 4 | 167 71 | 15777 | -0.007926 | | 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | -0.015126 | | 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.029261 | | 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.015126 | | 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | -0.011349 | | 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | 0.012415 | | 1 2 3 1 | 25 2 1 5 | 162 94 | 20901 | 0.009190 | | 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | 0.022513 | | 1 2 3 1 | 27 2 1 5 | 164 94 | 20903 | -0.008287 | | 1 2 3 1 | 31 2 1 5 | 168 94 | 20907 | 0.009756 | | 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | -0.018378 | | 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | -0.022513 | | 1 2 3 1 | 34 2 2 5 | 214 94 | 20953 | 0.009756 | | 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | -0.018378 | | 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.029261 | | 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | 0.022513 | | 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.015126 | | 3 1 1 2 | 2 13 5 1 | 94 128 | 28415 | -0.009756 | | 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | 0.018378 | | 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.008045 | | 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | 0.011349 | | 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | 0.010530 | | 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | -0.012415 | | 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | 0.015835 | | 3 1 1 2 | 2 26 5 2 | 94 184 | 40903 | -0.009190 | | 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.029261 | | 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | 0.022513 | | 3 1 1 2 | 2 28 5 2 | 94 186 | 41349 | 0.008287 | | 3 1 1 2 | 2 31 4 2 | 71 189 | 41995 | 0.007926 | | 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | -0.015126 | | 3 1 1 2 | 2 32 5 2 | 94 190 | 42241 | 0.009756 | | 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | -0.018378 | | 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.011613 | | 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | -0.014580 | | 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | 0.007799 | | 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | -0.007799 | | 1 1 3 2 | 26 25 1 2 | 163 183 | 40749 | -0.011613 | | 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.011613 | | 1 1 3 2 | 24 27 1 2 | 161 185 | 41193 | -0.011613 | | 1 1 3 2 | 29 27 1 2 | 166 185 | 41198 | -0.014580 | | 1 1 3 2 | 32 27 1 2 | 169 185 | 41201 | 0.007799 | | 1 1 3 2 | 26 30 1 2 | 163 188 | 41864 | -0.014580 | | 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | 0.014580 | | 1 1 3 2 | 26 33 1 2 | 163 191 | 42533 | -0.007799 | | 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | -0.011144 | | 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | -0.011702 | | 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | 0.016814 | | 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | -0.011327 | | 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | -0.011144 | | 4 1 1 1 | 3 38 4 4 | 36 167 | 74167 | -0.009046 | | 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | -0.009871 | | 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | -0.012186 | | 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.018607 | | 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | -0.011228 | | 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | -0.008936 | | 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.018196 | | 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | 0.013294 | | 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.018511 | | 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.011284 | | 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | 0.016814 | | 3 1 2 1 | 23 36 1 4 | 78 165 | 73915 | 0.009632 | | 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | -0.029852 | | 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | 0.015507 | | 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.013405 | | 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.018196 | | 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | 0.011902 | | 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | -0.007775 | | 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | -0.008900 | | 3 1 2 1 | 14 5 2 5 | 92 177 | 75693 | -0.008358 | | 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.018511 | | 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.011284 | | 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | -0.016814 | | 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | 0.011144 | | 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.007928 | | 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.016203 | | 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.018511 | | 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | -0.009401 | | 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | -0.011284 | | 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | -0.014354 | | 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.009346 | | 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.018196 | | 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | 0.010153 | | 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | -0.008125 | | 2 1 3 1 | 8 1 2 5 | 132 173 | 75145 | -0.007809 | | 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.018196 | | 2 2 3 2 | 10 23 2 2 | 134 261 | 88083 | -0.009632 | | 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | 0.011702 | | 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | 0.016814 | | 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | 0.011327 | | 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | -0.011145 | | 4 3 1 3 | 2 2 5 1 | 46 263 | 88289 | 0.009046 | | 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | -0.015507 | | 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.013405 | | 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.018196 | | 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | -0.011902 | | 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | 0.009871 | | 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | 0.012186 | | 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | -0.010153 | | 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | 0.008125 | | 4 3 1 3 | 8 9 4 1 | 41 270 | 89313 | 0.007809 | | 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.018196 | | 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.018196 | | 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | -0.013294 | | 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | 0.014354 | | 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | 0.007775 | | 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | 0.008900 | | 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.007928 | | 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | 0.016203 | | 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.018511 | | 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | 0.009401 | | 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | -0.011284 | | 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.009346 | | 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.018196 | | 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | 0.029852 | | 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.018607 | | 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | 0.011228 | | 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | 0.008936 | | 2 3 3 3 | 1 12 1 1 | 102 273 | 89815 | 0.008358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.196420 Printed all double excitations greater than 0.007535 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 189863 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5097534448 13.8710968390 2 0.5250818346 14.2882035429 3 0.5434464421 14.7879299327 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.703234750793456 @@ 4 2 -459.687906361003513 @@ 4 3 -459.669541753531803 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0633 % Double Excitation Contribution (+/-): 0.1723 % / 0.7643 % ||T1||/||T2|| : 10.2839 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.695427 | | 3 2 | 1 2 | 79 | | 0.695427 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.021813 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.021813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.199061 Printed all double excitations greater than 0.019357 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8865 % Double Excitation Contribution (+/-): 0.1847 % / 0.9288 % ||T1||/||T2|| : 9.4236 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.698762 | | 3 2 | 1 2 | 79 | | -0.698762 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.027860 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.027860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198883 Printed all double excitations greater than 0.021105 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2283 % Double Excitation Contribution (+/-): 0.1274 % / 0.6442 % ||T1||/||T2|| : 11.3398 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 126 | | 0.692320 | | 3 2 | 2 2 | 80 | | 0.692319 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | 0.003793 | | 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | -0.003793 | | 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.004887 | | 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | 0.005313 | | 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.004887 | | 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | -0.005313 | | 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.004142 | | 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | -0.004808 | | 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | -0.003983 | | 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.007154 | | 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | -0.005001 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.004199 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.014680 | | 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.007634 | | 1 2 3 1 | 26 2 1 5 | 163 94 | (-) 20902 | 0.005353 | | 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | -0.004024 | | 1 2 3 1 | 34 2 1 5 | 171 94 | (-) 20910 | -0.003711 | | 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | 0.004260 | | 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | -0.010549 | | 1 2 3 1 | 34 2 2 5 | 214 94 | (-) 20953 | 0.004863 | | 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.008751 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.004199 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.014680 | | 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | 0.004260 | | 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | 0.010549 | | 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.007634 | | 3 1 1 2 | 2 13 5 1 | 94 128 | (-) 28415 | -0.004863 | | 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.008751 | | 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.004142 | | 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | 0.004808 | | 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | 0.003983 | | 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.007154 | | 3 1 1 2 | 2 27 5 2 | 94 185 | (-) 41126 | 0.005353 | | 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | 0.004024 | | 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | -0.005001 | | 3 1 1 2 | 2 35 5 2 | 94 193 | (-) 42910 | 0.003711 | | 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | -0.005550 | | 1 1 3 2 | 35 12 2 1 | 215 127 | (-) 28313 | 0.003718 | | 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.005103 | | 1 1 3 2 | 33 14 2 1 | 213 129 | (-) 28757 | -0.003718 | | 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | 0.006280 | | 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | -0.004181 | | 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | 0.004534 | | 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | 0.006280 | | 1 1 3 2 | 29 27 1 2 | 166 185 | (-) 41198 | 0.007429 | | 1 1 3 2 | 32 27 1 2 | 169 185 | (-) 41201 | -0.004166 | | 1 1 3 2 | 34 27 1 2 | 171 185 | (-) 41203 | 0.003742 | | 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.005103 | | 1 1 3 2 | 26 30 1 2 | 163 188 | (+) 41864 | -0.006212 | | 1 1 3 2 | 26 30 1 2 | 163 188 | (-) 41864 | 0.007429 | | 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | -0.005201 | | 1 1 3 2 | 25 33 1 2 | 162 191 | (+) 42532 | -0.004062 | | 1 1 3 2 | 26 33 1 2 | 163 191 | (-) 42533 | 0.004166 | | 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | -0.005550 | | 1 1 3 2 | 26 35 1 2 | 163 193 | (-) 42979 | 0.003742 | | 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.005700 | | 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | 0.005992 | | 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | 0.008654 | | 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | -0.005674 | | 4 1 1 1 | 11 38 3 4 | 33 167 | (-) 74164 | 0.003767 | | 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | -0.005731 | | 4 1 1 1 | 3 38 4 4 | 36 167 | (-) 74167 | -0.004568 | | 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | -0.004990 | | 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | -0.006190 | | 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.006924 | | 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | -0.005748 | | 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | -0.004619 | | 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | 0.004808 | | 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.014810 | | 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.005327 | | 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.006311 | | 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.005929 | | 3 1 2 1 | 18 38 2 4 | 96 167 | (-) 74227 | 0.003962 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | 0.003615 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | -0.004036 | | 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | -0.004703 | | 3 1 2 1 | 14 5 2 5 | 92 177 | (-) 75693 | -0.004352 | | 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.004831 | | 2 1 3 1 | 3 36 2 4 | 127 165 | (+) 73964 | -0.003551 | | 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | -0.003986 | | 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.008210 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | -0.005660 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.009561 | | 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | -0.004757 | | 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | -0.005688 | | 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.007398 | | 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004462 | | 2 1 3 1 | 14 38 2 4 | 138 167 | (-) 74269 | 0.003609 | | 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.004754 | | 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.009257 | | 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.005049 | | 2 1 3 1 | 19 3 2 5 | 143 175 | (-) 75450 | -0.003752 | | 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.005701 | | 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | 0.005992 | | 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | -0.008654 | | 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | -0.005674 | | 4 3 1 3 | 10 2 4 1 | 43 263 | (-) 88286 | -0.003767 | | 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | 0.005731 | | 4 3 1 3 | 2 2 5 1 | 46 263 | (-) 88289 | -0.004568 | | 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.005327 | | 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.006311 | | 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.005929 | | 4 3 1 3 | 5 3 1 1 | 5 264 | (-) 88395 | 0.003962 | | 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | -0.004990 | | 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | -0.006190 | | 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.005049 | | 4 3 1 3 | 8 11 5 1 | 52 272 | (-) 89618 | -0.003752 | | 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | 0.004808 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.004831 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.007398 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | 0.003615 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | -0.004036 | | 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | -0.004703 | | 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | -0.003986 | | 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.008210 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | 0.005660 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.009561 | | 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | -0.004757 | | 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | 0.005688 | | 2 3 3 3 | 1 2 1 1 | 102 263 | (-) 88345 | 0.003609 | | 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.004754 | | 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.009257 | | 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.014810 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004462 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.006924 | | 2 3 3 3 | 15 8 2 1 | 139 269 | (+) 89264 | 0.003551 | | 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | -0.005748 | | 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | -0.004619 | | 2 3 3 3 | 1 12 1 1 | 102 273 | (-) 89815 | -0.004352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.199227 Printed all double excitations greater than 0.003514 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 307 Number of t2 amplitudes : 108108 Total number of amplitudes in ccsd : 108415 Iter. 1: Coupled cluster RSTAR energy : -460.2129881956010422 Iter. 1: Coupled cluster CC3 energy : -460.2230339682975568 Iter. 2: Coupled cluster CC3 energy : -460.2234015450744664 Iter. 3: Coupled cluster CC3 energy : -460.2235445934531981 Iter. 4: Coupled cluster CC3 energy : -460.2235463941308922 Iter. 5: Coupled cluster CC3 energy : -460.2235426581139563 Iter. 6: Coupled cluster CC3 energy : -460.2235431945259734 Iter. 7: Coupled cluster CC3 energy : -460.2235432574050833 Iter. 8: Coupled cluster CC3 energy : -460.2235432531783772 CC3 energy converged to within 0.10D-07 is -460.223543253178 Final 2-norm of the CC vector function: 6.52144387D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.8391020745 Total RSTAR energy: -460.2129881956 Total CC3 energy: -460.2235432532 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108415 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.567561 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5184948829 14.1089634691 2 0.5543510104 15.0846583320 3 0.5636342927 15.3372692932 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.705048370293071 @@ 1 2 -459.669192242747670 @@ 1 3 -459.659908960456619 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2374 % Double Excitation Contribution : 3.7626 % ||T1||/||T2|| : 5.0574 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.689646 | | 3 3 | 1 2 | 285 | | -0.689646 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.060215 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.060215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.196201 Printed all double excitations greater than 0.038795 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3834 % Double Excitation Contribution : 6.6166 % ||T1||/||T2|| : 3.7568 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.920907 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.061244 | | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.070322 | | 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.055788 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.070322 | | 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | -0.055788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9316 Printed all single excitations greater than 0.193270 Printed all double excitations greater than 0.051446 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6139 % Double Excitation Contribution : 5.3861 % ||T1||/||T2|| : 4.1912 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 174 | | -0.282481 | | 2 2 | 1 2 | 239 | | 0.634901 | | 3 3 | 1 2 | 285 | | 0.634901 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.056707 | | 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.086769 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.056707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9487 Printed all single excitations greater than 0.194539 Printed all double excitations greater than 0.046416 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= 0.563634 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.518497 14.109015 2 0.554352 15.084692 3 0.563639 15.337407 Converged root to diff. -0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.659903888503891 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2374 % Double Excitation Contribution : 3.7626 % ||T1||/||T2|| : 5.0574 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.689646 | | 3 3 | 1 2 | 285 | | -0.689646 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.060215 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.060215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.196201 Printed all double excitations greater than 0.038795 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3839 % Double Excitation Contribution : 6.6161 % ||T1||/||T2|| : 3.7569 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.920878 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.061240 | | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.070318 | | 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.055785 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.070318 | | 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | -0.055785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9316 Printed all single excitations greater than 0.193271 Printed all double excitations greater than 0.051444 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6152 % Double Excitation Contribution : 5.3848 % ||T1||/||T2|| : 4.1918 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 174 | | -0.282479 | | 2 2 | 1 2 | 239 | | 0.634889 | | 3 3 | 1 2 | 285 | | 0.634889 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.056694 | | 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.086741 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.056694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9486 Printed all single excitations greater than 0.194541 Printed all double excitations greater than 0.046410 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= 0.554352 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.518511 14.109409 2 0.554368 15.085125 Converged root to diff. -0.000016 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.669175087679434 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2402 % Double Excitation Contribution : 3.7598 % ||T1||/||T2|| : 5.0593 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.689657 | | 3 3 | 1 2 | 285 | | -0.689657 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.060179 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.060179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.196204 Printed all double excitations greater than 0.038781 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3910 % Double Excitation Contribution : 6.6090 % ||T1||/||T2|| : 3.7591 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.920920 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.061198 | | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.070247 | | 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.055746 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.070247 | | 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | -0.055746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9316 Printed all single excitations greater than 0.193278 Printed all double excitations greater than 0.051416 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.518511 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.518556 14.110625 Converged root to diff. -0.000045 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.704987300130142 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2479 % Double Excitation Contribution : 3.7521 % ||T1||/||T2|| : 5.0648 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.689685 | | 3 3 | 1 2 | 285 | | -0.689685 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.060082 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.060082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.196212 Printed all double excitations greater than 0.038741 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216523 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.511808 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4885229416 13.2933854597 2 0.5080484716 13.8247021584 3 0.5115192480 13.9191467869 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.735020311560731 @@ 1 2 -459.715494781564189 @@ 1 3 -459.712024005224976 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1533 % Double Excitation Contribution (+/-): 0.3413 % / 0.5054 % ||T1||/||T2|| : 10.8217 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.668004 | | 3 3 | 1 2 | 285 | | 0.668004 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.037773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9455 Printed all single excitations greater than 0.199152 Printed all double excitations greater than 0.018403 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8634 % Double Excitation Contribution (+/-): 0.2084 % / 0.9282 % ||T1||/||T2|| : 9.3263 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | -0.695028 | | 3 3 | 1 2 | 285 | | 0.695028 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.046959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.198860 Printed all double excitations greater than 0.021322 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1705 % Double Excitation Contribution (+/-): 0.2060 % / 0.6235 % ||T1||/||T2|| : 10.9341 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 2 2 | 240 | | -0.663300 | | 3 3 | 2 2 | 286 | | -0.663300 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | 0.004378 | | 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | -0.005179 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | 0.004436 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | 0.005838 | | 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | -0.004188 | | 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | 0.009597 | | 2 1 2 1 | 2 5 2 4 | 240 134 | (+) 28814 | 0.004877 | | 2 1 2 1 | 2 9 2 4 | 240 138 | (-) 28818 | 0.004835 | | 2 1 2 1 | 1 2 2 5 | 239 174 | (-) 28615 | -0.003825 | | 2 1 2 1 | 2 2 2 5 | 240 174 | (-) 28854 | 0.006477 | | 2 1 2 1 | 2 3 2 5 | 240 175 | (+) 28855 | -0.005793 | | 2 1 2 1 | 2 3 2 5 | 240 175 | (-) 28855 | -0.003751 | | 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | -0.005143 | | 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | 0.005901 | | 2 1 2 1 | 7 3 2 5 | 245 175 | (+) 30065 | -0.003944 | | 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | 0.005545 | | 2 1 2 1 | 3 4 2 5 | 241 176 | (+) 29096 | -0.004530 | | 2 1 2 1 | 3 4 2 5 | 241 176 | (-) 29096 | 0.006554 | | 2 1 2 1 | 7 4 2 5 | 245 176 | (-) 30066 | 0.004624 | | 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | -0.003671 | | 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | 0.004076 | | 2 1 2 1 | 2 7 2 5 | 240 179 | (+) 28859 | -0.003933 | | 2 1 2 1 | 5 8 2 5 | 243 180 | (+) 29583 | 0.003744 | | 2 1 2 1 | 2 13 2 5 | 240 185 | (+) 28865 | -0.004588 | | 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | 0.004378 | | 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | -0.005179 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | 0.004436 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | 0.005838 | | 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | -0.004188 | | 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | 0.009597 | | 3 1 3 1 | 2 5 2 4 | 286 134 | (+) 40889 | -0.004877 | | 3 1 3 1 | 2 9 2 4 | 286 138 | (-) 40893 | 0.004835 | | 3 1 3 1 | 1 2 2 5 | 285 174 | (-) 40644 | -0.003825 | | 3 1 3 1 | 2 2 2 5 | 286 174 | (-) 40929 | 0.006477 | | 3 1 3 1 | 2 3 2 5 | 286 175 | (+) 40930 | -0.005793 | | 3 1 3 1 | 2 3 2 5 | 286 175 | (-) 40930 | -0.003751 | | 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | -0.005143 | | 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | 0.005901 | | 3 1 3 1 | 7 3 2 5 | 291 175 | (+) 42370 | -0.003944 | | 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | 0.005545 | | 3 1 3 1 | 3 4 2 5 | 287 176 | (+) 41217 | -0.004530 | | 3 1 3 1 | 3 4 2 5 | 287 176 | (-) 41217 | 0.006554 | | 3 1 3 1 | 7 4 2 5 | 291 176 | (-) 42371 | 0.004624 | | 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | -0.003671 | | 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | 0.004076 | | 3 1 3 1 | 2 7 2 5 | 286 179 | (+) 40934 | -0.003933 | | 3 1 3 1 | 5 8 2 5 | 289 180 | (+) 41796 | 0.003744 | | 3 1 3 1 | 2 13 2 5 | 286 185 | (+) 40940 | -0.004588 | | 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | 0.014463 | | 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | -0.006279 | | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.008962 | | 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | -0.007259 | | 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | 0.009568 | | 3 2 3 2 | 5 1 2 2 | 289 239 | (+) 41855 | -0.004757 | | 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | -0.007259 | | 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | -0.009568 | | 3 2 3 2 | 2 2 2 2 | 286 240 | (+) 40995 | 0.004131 | | 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | 0.008288 | | 3 2 3 2 | 4 2 2 2 | 288 240 | (-) 41568 | -0.004567 | | 3 2 3 2 | 7 2 2 2 | 291 240 | (+) 42435 | 0.005290 | | 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | 0.008288 | | 3 2 3 2 | 2 4 2 2 | 286 242 | (-) 40997 | 0.004567 | | 3 2 3 2 | 5 4 2 2 | 289 242 | (+) 41858 | -0.003810 | | 3 2 3 2 | 1 5 2 2 | 285 243 | (+) 40713 | -0.004757 | | 3 2 3 2 | 4 5 2 2 | 288 243 | (+) 41571 | -0.003810 | | 3 2 3 2 | 2 7 2 2 | 286 245 | (+) 41000 | 0.005290 | | 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | 0.014463 | | 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | -0.006279 | | 2 2 1 1 | 2 1 4 4 | 71 70 | (-) 49833 | 0.003989 | | 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | -0.004697 | | 2 2 1 1 | 5 2 5 4 | 97 71 | (-) 52005 | 0.005143 | | 1 2 2 1 | 2 2 2 4 | 160 71 | (-) 60069 | 0.004940 | | 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | -0.005973 | | 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | -0.004404 | | 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | -0.014691 | | 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | -0.007293 | | 1 2 2 1 | 2 2 2 5 | 160 94 | (-) 60092 | -0.003824 | | 1 2 2 1 | 5 2 2 5 | 163 94 | (-) 60575 | 0.010417 | | 1 2 2 1 | 8 2 2 5 | 166 94 | (-) 61067 | -0.004105 | | 1 2 2 1 | 10 2 2 5 | 168 94 | (-) 61400 | 0.004987 | | 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | -0.009137 | | 1 2 2 1 | 13 2 2 5 | 171 94 | (-) 61907 | -0.003989 | | 4 2 3 1 | 1 2 2 4 | 213 71 | (+) 69927 | 0.004877 | | 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | 0.014691 | | 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | -0.007293 | | 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | -0.010417 | | 4 2 3 1 | 2 2 2 5 | 214 94 | (-) 70163 | 0.004987 | | 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | -0.009137 | | 1 1 2 2 | 11 5 2 2 | 169 163 | (-) 61637 | -0.003980 | | 4 1 3 2 | 3 5 2 2 | 215 163 | (+) 70446 | 0.011447 | | 4 1 3 2 | 3 10 2 2 | 215 168 | (+) 70451 | 0.003790 | | 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | -0.011447 | | 4 1 3 2 | 2 11 2 2 | 214 169 | (+) 70238 | 0.003790 | | 4 4 3 3 | 3 1 2 2 | 215 213 | (-) 70496 | 0.003980 | | 3 3 1 1 | 2 1 4 4 | 71 70 | (-) 74809 | 0.003989 | | 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | -0.004697 | | 3 3 1 1 | 5 2 5 4 | 97 71 | (-) 76981 | 0.005143 | | 4 3 2 1 | 1 2 2 4 | 127 71 | (+) 80326 | 0.004877 | | 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | 0.014691 | | 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | -0.007293 | | 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | -0.010417 | | 4 3 2 1 | 2 2 2 5 | 128 94 | (-) 80476 | 0.004987 | | 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | -0.009137 | | 1 3 3 1 | 2 2 2 4 | 182 71 | (-) 88796 | 0.004940 | | 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | -0.005973 | | 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | -0.004404 | | 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | 0.014691 | | 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | 0.007293 | | 1 3 3 1 | 2 2 2 5 | 182 94 | (-) 88819 | -0.003824 | | 1 3 3 1 | 5 2 2 5 | 185 94 | (-) 89368 | -0.010417 | | 1 3 3 1 | 8 2 2 5 | 188 94 | (-) 89926 | -0.004105 | | 1 3 3 1 | 10 2 2 5 | 190 94 | (-) 90303 | -0.004987 | | 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | 0.009137 | | 1 3 3 1 | 13 2 2 5 | 193 94 | (-) 90876 | -0.003989 | | 4 4 2 2 | 3 1 2 2 | 129 127 | (-) 80637 | 0.003980 | | 1 1 3 3 | 11 5 2 2 | 191 185 | (-) 90584 | -0.003980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9408 Printed all single excitations greater than 0.199169 Printed all double excitations greater than 0.003643 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= 0.511519 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.488523 13.293384 2 0.508048 13.824700 3 0.511519 13.919148 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.712023952677953 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1533 % Double Excitation Contribution (+/-): 0.3413 % / 0.5054 % ||T1||/||T2|| : 10.8217 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.668004 | | 3 3 | 1 2 | 285 | | 0.668004 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.037773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9455 Printed all single excitations greater than 0.199152 Printed all double excitations greater than 0.018403 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8634 % Double Excitation Contribution (+/-): 0.2084 % / 0.9282 % ||T1||/||T2|| : 9.3263 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | -0.695028 | | 3 3 | 1 2 | 285 | | 0.695028 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.046959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.198860 Printed all double excitations greater than 0.021322 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1705 % Double Excitation Contribution (+/-): 0.2060 % / 0.6235 % ||T1||/||T2|| : 10.9341 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 2 2 | 240 | | -0.663300 | | 3 3 | 2 2 | 286 | | -0.663300 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | 0.004378 | | 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | -0.005179 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | 0.004436 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | 0.005838 | | 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | -0.004188 | | 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | 0.009597 | | 2 1 2 1 | 2 5 2 4 | 240 134 | (+) 28814 | 0.004877 | | 2 1 2 1 | 2 9 2 4 | 240 138 | (-) 28818 | 0.004835 | | 2 1 2 1 | 1 2 2 5 | 239 174 | (-) 28615 | -0.003825 | | 2 1 2 1 | 2 2 2 5 | 240 174 | (-) 28854 | 0.006477 | | 2 1 2 1 | 2 3 2 5 | 240 175 | (+) 28855 | -0.005793 | | 2 1 2 1 | 2 3 2 5 | 240 175 | (-) 28855 | -0.003751 | | 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | -0.005143 | | 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | 0.005901 | | 2 1 2 1 | 7 3 2 5 | 245 175 | (+) 30065 | -0.003944 | | 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | 0.005545 | | 2 1 2 1 | 3 4 2 5 | 241 176 | (+) 29096 | -0.004530 | | 2 1 2 1 | 3 4 2 5 | 241 176 | (-) 29096 | 0.006554 | | 2 1 2 1 | 7 4 2 5 | 245 176 | (-) 30066 | 0.004624 | | 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | -0.003671 | | 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | 0.004076 | | 2 1 2 1 | 2 7 2 5 | 240 179 | (+) 28859 | -0.003933 | | 2 1 2 1 | 5 8 2 5 | 243 180 | (+) 29583 | 0.003744 | | 2 1 2 1 | 2 13 2 5 | 240 185 | (+) 28865 | -0.004588 | | 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | 0.004378 | | 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | -0.005179 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | 0.004436 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | 0.005838 | | 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | -0.004188 | | 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | 0.009597 | | 3 1 3 1 | 2 5 2 4 | 286 134 | (+) 40889 | -0.004877 | | 3 1 3 1 | 2 9 2 4 | 286 138 | (-) 40893 | 0.004835 | | 3 1 3 1 | 1 2 2 5 | 285 174 | (-) 40644 | -0.003825 | | 3 1 3 1 | 2 2 2 5 | 286 174 | (-) 40929 | 0.006477 | | 3 1 3 1 | 2 3 2 5 | 286 175 | (+) 40930 | -0.005793 | | 3 1 3 1 | 2 3 2 5 | 286 175 | (-) 40930 | -0.003751 | | 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | -0.005143 | | 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | 0.005901 | | 3 1 3 1 | 7 3 2 5 | 291 175 | (+) 42370 | -0.003944 | | 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | 0.005545 | | 3 1 3 1 | 3 4 2 5 | 287 176 | (+) 41217 | -0.004530 | | 3 1 3 1 | 3 4 2 5 | 287 176 | (-) 41217 | 0.006554 | | 3 1 3 1 | 7 4 2 5 | 291 176 | (-) 42371 | 0.004624 | | 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | -0.003671 | | 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | 0.004076 | | 3 1 3 1 | 2 7 2 5 | 286 179 | (+) 40934 | -0.003933 | | 3 1 3 1 | 5 8 2 5 | 289 180 | (+) 41796 | 0.003744 | | 3 1 3 1 | 2 13 2 5 | 286 185 | (+) 40940 | -0.004588 | | 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | 0.014463 | | 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | -0.006279 | | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.008962 | | 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | -0.007259 | | 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | 0.009568 | | 3 2 3 2 | 5 1 2 2 | 289 239 | (+) 41855 | -0.004757 | | 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | -0.007259 | | 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | -0.009568 | | 3 2 3 2 | 2 2 2 2 | 286 240 | (+) 40995 | 0.004131 | | 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | 0.008288 | | 3 2 3 2 | 4 2 2 2 | 288 240 | (-) 41568 | -0.004567 | | 3 2 3 2 | 7 2 2 2 | 291 240 | (+) 42435 | 0.005290 | | 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | 0.008288 | | 3 2 3 2 | 2 4 2 2 | 286 242 | (-) 40997 | 0.004567 | | 3 2 3 2 | 5 4 2 2 | 289 242 | (+) 41858 | -0.003810 | | 3 2 3 2 | 1 5 2 2 | 285 243 | (+) 40713 | -0.004757 | | 3 2 3 2 | 4 5 2 2 | 288 243 | (+) 41571 | -0.003810 | | 3 2 3 2 | 2 7 2 2 | 286 245 | (+) 41000 | 0.005290 | | 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | 0.014463 | | 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | -0.006279 | | 2 2 1 1 | 2 1 4 4 | 71 70 | (-) 49833 | 0.003989 | | 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | -0.004697 | | 2 2 1 1 | 5 2 5 4 | 97 71 | (-) 52005 | 0.005143 | | 1 2 2 1 | 2 2 2 4 | 160 71 | (-) 60069 | 0.004940 | | 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | -0.005973 | | 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | -0.004404 | | 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | -0.014691 | | 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | -0.007293 | | 1 2 2 1 | 2 2 2 5 | 160 94 | (-) 60092 | -0.003824 | | 1 2 2 1 | 5 2 2 5 | 163 94 | (-) 60575 | 0.010417 | | 1 2 2 1 | 8 2 2 5 | 166 94 | (-) 61067 | -0.004105 | | 1 2 2 1 | 10 2 2 5 | 168 94 | (-) 61400 | 0.004987 | | 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | -0.009137 | | 1 2 2 1 | 13 2 2 5 | 171 94 | (-) 61907 | -0.003989 | | 4 2 3 1 | 1 2 2 4 | 213 71 | (+) 69927 | 0.004877 | | 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | 0.014691 | | 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | -0.007293 | | 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | -0.010417 | | 4 2 3 1 | 2 2 2 5 | 214 94 | (-) 70163 | 0.004987 | | 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | -0.009137 | | 1 1 2 2 | 11 5 2 2 | 169 163 | (-) 61637 | -0.003980 | | 4 1 3 2 | 3 5 2 2 | 215 163 | (+) 70446 | 0.011447 | | 4 1 3 2 | 3 10 2 2 | 215 168 | (+) 70451 | 0.003790 | | 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | -0.011447 | | 4 1 3 2 | 2 11 2 2 | 214 169 | (+) 70238 | 0.003790 | | 4 4 3 3 | 3 1 2 2 | 215 213 | (-) 70496 | 0.003980 | | 3 3 1 1 | 2 1 4 4 | 71 70 | (-) 74809 | 0.003989 | | 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | -0.004697 | | 3 3 1 1 | 5 2 5 4 | 97 71 | (-) 76981 | 0.005143 | | 4 3 2 1 | 1 2 2 4 | 127 71 | (+) 80326 | 0.004877 | | 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | 0.014691 | | 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | -0.007293 | | 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | -0.010417 | | 4 3 2 1 | 2 2 2 5 | 128 94 | (-) 80476 | 0.004987 | | 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | -0.009137 | | 1 3 3 1 | 2 2 2 4 | 182 71 | (-) 88796 | 0.004940 | | 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | -0.005973 | | 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | -0.004404 | | 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | 0.014691 | | 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | 0.007293 | | 1 3 3 1 | 2 2 2 5 | 182 94 | (-) 88819 | -0.003824 | | 1 3 3 1 | 5 2 2 5 | 185 94 | (-) 89368 | -0.010417 | | 1 3 3 1 | 8 2 2 5 | 188 94 | (-) 89926 | -0.004105 | | 1 3 3 1 | 10 2 2 5 | 190 94 | (-) 90303 | -0.004987 | | 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | 0.009137 | | 1 3 3 1 | 13 2 2 5 | 193 94 | (-) 90876 | -0.003989 | | 4 4 2 2 | 3 1 2 2 | 129 127 | (-) 80637 | 0.003980 | | 1 1 3 3 | 11 5 2 2 | 191 185 | (-) 90584 | -0.003980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9408 Printed all single excitations greater than 0.199169 Printed all double excitations greater than 0.003643 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= 0.508048 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.488522 13.293365 2 0.508048 13.824676 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.715495740459289 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1533 % Double Excitation Contribution (+/-): 0.3413 % / 0.5054 % ||T1||/||T2|| : 10.8217 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.668004 | | 3 3 | 1 2 | 285 | | 0.668004 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.037773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9455 Printed all single excitations greater than 0.199152 Printed all double excitations greater than 0.018403 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8634 % Double Excitation Contribution (+/-): 0.2084 % / 0.9282 % ||T1||/||T2|| : 9.3263 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | -0.695028 | | 3 3 | 1 2 | 285 | | 0.695028 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.046959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.198860 Printed all double excitations greater than 0.021322 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.488522 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.488538 13.293789 Converged root to diff. -0.000016 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.735005485396073 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1544 % Double Excitation Contribution (+/-): 0.3408 % / 0.5049 % ||T1||/||T2|| : 10.8285 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.668011 | | 3 3 | 1 2 | 285 | | 0.668011 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.037726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9455 Printed all single excitations greater than 0.199153 Printed all double excitations greater than 0.018392 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 101465 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.496278 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3737168812 10.1693536394 2 0.4439042994 12.0792504442 3 0.4937847720 13.4365671477 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.849826372001758 @@ 2 2 -459.779638953751260 @@ 2 3 -459.729758481187332 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4652 % Double Excitation Contribution : 4.5348 % ||T1||/||T2|| : 4.5882 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.958698 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.091994 | | 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.069344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.195413 Printed all double excitations greater than 0.042590 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9021 % Double Excitation Contribution : 4.0979 % ||T1||/||T2|| : 4.8377 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.746995 | | 1 2 | 3 2 | 161 | | -0.560796 | | 1 2 | 4 2 | 162 | | -0.222199 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.041896 | | 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.044233 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.055995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.195859 Printed all double excitations greater than 0.040486 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3648 % Double Excitation Contribution : 4.6352 % ||T1||/||T2|| : 4.5359 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.605072 | | 1 2 | 3 2 | 161 | | 0.735568 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.049480 | | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.066298 | | 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.045778 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.059259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.195310 Printed all double excitations greater than 0.043059 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= 0.493785 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.373718 10.169378 2 0.443906 12.079308 3 0.493786 13.436609 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.729756941971857 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4652 % Double Excitation Contribution : 4.5348 % ||T1||/||T2|| : 4.5882 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.958699 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.091994 | | 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.069344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.195413 Printed all double excitations greater than 0.042590 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9021 % Double Excitation Contribution : 4.0979 % ||T1||/||T2|| : 4.8377 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.746999 | | 1 2 | 3 2 | 161 | | -0.560792 | | 1 2 | 4 2 | 162 | | -0.222198 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.041896 | | 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.044233 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.055995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.195859 Printed all double excitations greater than 0.040486 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3648 % Double Excitation Contribution : 4.6352 % ||T1||/||T2|| : 4.5359 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.605064 | | 1 2 | 3 2 | 161 | | 0.735574 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.049479 | | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.066298 | | 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.045778 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.059259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.195310 Printed all double excitations greater than 0.043059 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= 0.443906 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.373773 10.170875 2 0.443966 12.080939 Converged root to diff. -0.000060 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.779576912570803 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4840 % Double Excitation Contribution : 4.5160 % ||T1||/||T2|| : 4.5982 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.958798 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.091692 | | 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.069035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.195432 Printed all double excitations greater than 0.042502 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9121 % Double Excitation Contribution : 4.0879 % ||T1||/||T2|| : 4.8438 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.747067 | | 1 2 | 3 2 | 161 | | -0.560804 | | 1 2 | 4 2 | 162 | | -0.222158 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.041739 | | 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.044118 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.055850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.195869 Printed all double excitations greater than 0.040437 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.373773 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.373847 10.172885 Converged root to diff. -0.000074 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -459.849696584725677 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5078 % Double Excitation Contribution : 4.4922 % ||T1||/||T2|| : 4.6109 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.958920 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.091313 | | 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.068644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.195456 Printed all double excitations greater than 0.042390 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202707 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.486222 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3647034597 9.9240859633 2 0.4088122604 11.1243474865 3 0.4842091820 13.1760020898 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.858839793526556 @@ 2 2 -459.814730992815385 @@ 2 3 -459.739334071163114 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6814 % Double Excitation Contribution (+/-): 0.3030 % / 1.0156 % ||T1||/||T2|| : 8.6509 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.963947 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.038421 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.026434 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.035106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.198677 Printed all double excitations greater than 0.022966 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0723 % Double Excitation Contribution (+/-): 0.1730 % / 0.7547 % ||T1||/||T2|| : 10.3339 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | -0.631895 | | 1 2 | 3 2 | 161 | | 0.678142 | | 1 2 | 4 2 | 162 | | 0.295063 | +-----------------------------------------------------------------------------+ | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.020862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.199070 Printed all double excitations greater than 0.019264 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6912 % Double Excitation Contribution (+/-): 0.2769 % / 1.0319 % ||T1||/||T2|| : 8.6835 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.736180 | | 1 2 | 3 2 | 161 | | 0.630434 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | 0.024752 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.028596 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.033256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.198687 Printed all double excitations greater than 0.022881 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= 0.484209 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.364702 9.924039 2 0.408813 11.124354 3 0.484208 13.175971 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.739335203555811 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6814 % Double Excitation Contribution (+/-): 0.3030 % / 1.0156 % ||T1||/||T2|| : 8.6509 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.963947 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.038421 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.026434 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.035106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.198677 Printed all double excitations greater than 0.022966 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0723 % Double Excitation Contribution (+/-): 0.1730 % / 0.7547 % ||T1||/||T2|| : 10.3339 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | -0.631897 | | 1 2 | 3 2 | 161 | | 0.678140 | | 1 2 | 4 2 | 162 | | 0.295063 | +-----------------------------------------------------------------------------+ | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.020862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.199070 Printed all double excitations greater than 0.019264 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6912 % Double Excitation Contribution (+/-): 0.2769 % / 1.0319 % ||T1||/||T2|| : 8.6835 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.736176 | | 1 2 | 3 2 | 161 | | 0.630439 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | 0.024752 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.028595 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.033256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.198687 Printed all double excitations greater than 0.022881 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= 0.408813 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.364770 9.925901 2 0.408883 11.126264 Converged root to diff. -0.000070 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.814660566560747 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6898 % Double Excitation Contribution (+/-): 0.3007 % / 1.0095 % ||T1||/||T2|| : 8.6790 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.963991 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.038229 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.026236 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.034882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.198685 Printed all double excitations greater than 0.022893 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0752 % Double Excitation Contribution (+/-): 0.1723 % / 0.7525 % ||T1||/||T2|| : 10.3503 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | -0.631938 | | 1 2 | 3 2 | 161 | | 0.678141 | | 1 2 | 4 2 | 162 | | 0.295044 | +-----------------------------------------------------------------------------+ | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.020793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.199073 Printed all double excitations greater than 0.019234 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.364770 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.364810 9.926983 Converged root to diff. -0.000040 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -459.858733346480165 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6941 % Double Excitation Contribution (+/-): 0.2995 % / 1.0064 % ||T1||/||T2|| : 8.6936 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.964016 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.038135 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.026144 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.034776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.198690 Printed all double excitations greater than 0.022855 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 101465 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.496278 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3737168812 10.1693536394 2 0.4439042994 12.0792504442 3 0.4937847720 13.4365671477 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.849826372001814 @@ 3 2 -459.779638953751260 @@ 3 3 -459.729758481187048 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4652 % Double Excitation Contribution : 4.5348 % ||T1||/||T2|| : 4.5882 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.958698 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.091994 | | 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.069344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.195413 Printed all double excitations greater than 0.042590 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9021 % Double Excitation Contribution : 4.0979 % ||T1||/||T2|| : 4.8377 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.746995 | | 1 3 | 3 2 | 183 | | -0.560796 | | 1 3 | 4 2 | 184 | | -0.222199 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.041896 | | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.055995 | | 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.044233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.195859 Printed all double excitations greater than 0.040486 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3648 % Double Excitation Contribution : 4.6352 % ||T1||/||T2|| : 4.5359 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.605072 | | 1 3 | 3 2 | 183 | | 0.735568 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.049480 | | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.059259 | | 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.045778 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.066298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.195310 Printed all double excitations greater than 0.043059 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= 0.493785 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.373718 10.169378 2 0.443906 12.079308 3 0.493786 13.436609 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.729756941971345 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4652 % Double Excitation Contribution : 4.5348 % ||T1||/||T2|| : 4.5882 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.958699 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.091994 | | 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.069344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.195413 Printed all double excitations greater than 0.042590 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9021 % Double Excitation Contribution : 4.0979 % ||T1||/||T2|| : 4.8377 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.746999 | | 1 3 | 3 2 | 183 | | -0.560792 | | 1 3 | 4 2 | 184 | | -0.222198 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.041896 | | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.055995 | | 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.044233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.195859 Printed all double excitations greater than 0.040486 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3648 % Double Excitation Contribution : 4.6352 % ||T1||/||T2|| : 4.5359 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.605064 | | 1 3 | 3 2 | 183 | | 0.735574 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.049479 | | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.059259 | | 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.045778 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.066298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.195310 Printed all double excitations greater than 0.043059 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= 0.443906 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.373773 10.170875 2 0.443966 12.080939 Converged root to diff. -0.000060 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.779576912570747 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4840 % Double Excitation Contribution : 4.5160 % ||T1||/||T2|| : 4.5982 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.958798 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.091692 | | 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.069035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.195432 Printed all double excitations greater than 0.042502 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9121 % Double Excitation Contribution : 4.0879 % ||T1||/||T2|| : 4.8438 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.747067 | | 1 3 | 3 2 | 183 | | -0.560804 | | 1 3 | 4 2 | 184 | | -0.222158 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.041739 | | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.055850 | | 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.044118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.195869 Printed all double excitations greater than 0.040437 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.373773 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.373847 10.172885 Converged root to diff. -0.000074 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -459.849696584725507 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5078 % Double Excitation Contribution : 4.4922 % ||T1||/||T2|| : 4.6109 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.958920 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.091313 | | 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.068644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.195456 Printed all double excitations greater than 0.042390 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202707 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.486222 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3647034597 9.9240859633 2 0.4088122604 11.1243474865 3 0.4842091820 13.1760020898 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.858839793526499 @@ 3 2 -459.814730992815441 @@ 3 3 -459.739334071162659 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6814 % Double Excitation Contribution (+/-): 0.3030 % / 1.0156 % ||T1||/||T2|| : 8.6509 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.963947 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.038421 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.035106 | | 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.026434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.198677 Printed all double excitations greater than 0.022966 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0723 % Double Excitation Contribution (+/-): 0.1730 % / 0.7547 % ||T1||/||T2|| : 10.3339 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | -0.631895 | | 1 3 | 3 2 | 183 | | 0.678142 | | 1 3 | 4 2 | 184 | | 0.295063 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.020862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.199070 Printed all double excitations greater than 0.019264 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6912 % Double Excitation Contribution (+/-): 0.2769 % / 1.0319 % ||T1||/||T2|| : 8.6835 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.736180 | | 1 3 | 3 2 | 183 | | 0.630434 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.028596 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.033256 | | 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | -0.024752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.198687 Printed all double excitations greater than 0.022881 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= 0.484209 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.364702 9.924039 2 0.408813 11.124354 3 0.484208 13.175971 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.739335203555299 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6814 % Double Excitation Contribution (+/-): 0.3030 % / 1.0156 % ||T1||/||T2|| : 8.6509 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.963947 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.038421 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.035106 | | 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.026434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.198677 Printed all double excitations greater than 0.022966 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0723 % Double Excitation Contribution (+/-): 0.1730 % / 0.7547 % ||T1||/||T2|| : 10.3339 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | -0.631897 | | 1 3 | 3 2 | 183 | | 0.678140 | | 1 3 | 4 2 | 184 | | 0.295063 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.020862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.199070 Printed all double excitations greater than 0.019264 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6912 % Double Excitation Contribution (+/-): 0.2769 % / 1.0319 % ||T1||/||T2|| : 8.6835 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.736176 | | 1 3 | 3 2 | 183 | | 0.630439 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.028595 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.033256 | | 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | -0.024752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.198687 Printed all double excitations greater than 0.022881 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= 0.408813 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.364770 9.925901 2 0.408883 11.126264 Converged root to diff. -0.000070 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.814660566560690 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6898 % Double Excitation Contribution (+/-): 0.3007 % / 1.0095 % ||T1||/||T2|| : 8.6790 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.963991 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.038229 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.034882 | | 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.026236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.198685 Printed all double excitations greater than 0.022893 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0752 % Double Excitation Contribution (+/-): 0.1723 % / 0.7525 % ||T1||/||T2|| : 10.3503 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | -0.631938 | | 1 3 | 3 2 | 183 | | 0.678141 | | 1 3 | 4 2 | 184 | | 0.295044 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.020793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.199073 Printed all double excitations greater than 0.019234 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.364770 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.364810 9.926983 Converged root to diff. -0.000040 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -459.858733346480108 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6941 % Double Excitation Contribution (+/-): 0.2995 % / 1.0064 % ||T1||/||T2|| : 8.6936 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.964016 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.038135 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.034776 | | 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.026144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.198690 Printed all double excitations greater than 0.022855 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 95005 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.568768 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5184935932 14.1089283762 2 0.5222296870 14.2105926582 3 0.5677961173 15.4505183018 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.705049659932001 @@ 4 2 -459.701313566200838 @@ 4 3 -459.655747135842262 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4481 % Double Excitation Contribution : 4.5519 % ||T1||/||T2|| : 4.5792 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.686812 | | 3 2 | 1 2 | 79 | | 0.686812 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.063612 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.056329 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.056329 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.063612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.195395 Printed all double excitations greater than 0.042670 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6230 % Double Excitation Contribution : 4.3770 % ||T1||/||T2|| : 4.6740 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.686344 | | 3 2 | 1 2 | 79 | | -0.686344 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.053620 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.053620 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.053620 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.053620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.195574 Printed all double excitations greater than 0.041843 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9756 % Double Excitation Contribution : 4.0244 % ||T1||/||T2|| : 4.8835 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 126 | | 0.686689 | | 3 2 | 2 2 | 80 | | -0.686689 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.009240 | | 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.010614 | | 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.009240 | | 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.010614 | | 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.008678 | | 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | -0.011513 | | 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.016791 | | 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.031225 | | 1 2 3 1 | 30 2 1 4 | 167 71 | 15777 | -0.008215 | | 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | -0.015669 | | 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.031225 | | 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.015669 | | 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | -0.012779 | | 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | 0.013966 | | 1 2 3 1 | 25 2 1 5 | 162 94 | 20901 | 0.009849 | | 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | 0.024596 | | 1 2 3 1 | 27 2 1 5 | 164 94 | 20903 | -0.008847 | | 1 2 3 1 | 31 2 1 5 | 168 94 | 20907 | 0.010188 | | 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | -0.019142 | | 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | -0.024596 | | 1 2 3 1 | 34 2 2 5 | 214 94 | 20953 | 0.010188 | | 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | -0.019142 | | 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.031225 | | 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | 0.024596 | | 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.015669 | | 3 1 1 2 | 2 13 5 1 | 94 128 | 28415 | -0.010188 | | 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | 0.019142 | | 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.008678 | | 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | 0.012779 | | 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | 0.011513 | | 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | -0.013966 | | 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | 0.016791 | | 3 1 1 2 | 2 26 5 2 | 94 184 | 40903 | -0.009849 | | 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.031225 | | 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | 0.024596 | | 3 1 1 2 | 2 28 5 2 | 94 186 | 41349 | 0.008847 | | 3 1 1 2 | 2 31 4 2 | 71 189 | 41995 | 0.008215 | | 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | -0.015669 | | 3 1 1 2 | 2 32 5 2 | 94 190 | 42241 | 0.010188 | | 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | -0.019142 | | 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.013053 | | 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | -0.015659 | | 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | 0.008343 | | 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | -0.008343 | | 1 1 3 2 | 26 25 1 2 | 163 183 | 40749 | -0.013053 | | 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.013053 | | 1 1 3 2 | 24 27 1 2 | 161 185 | 41193 | -0.013053 | | 1 1 3 2 | 29 27 1 2 | 166 185 | 41198 | -0.015659 | | 1 1 3 2 | 32 27 1 2 | 169 185 | 41201 | 0.008343 | | 1 1 3 2 | 26 30 1 2 | 163 188 | 41864 | -0.015659 | | 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | 0.015659 | | 1 1 3 2 | 26 33 1 2 | 163 191 | 42533 | -0.008343 | | 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | -0.011556 | | 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | -0.013335 | | 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | 0.018495 | | 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | -0.012260 | | 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | -0.011556 | | 4 1 1 1 | 3 38 4 4 | 36 167 | 74167 | -0.009394 | | 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | -0.010831 | | 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | -0.013207 | | 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.020373 | | 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | -0.011857 | | 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | -0.009338 | | 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.018826 | | 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | 0.013954 | | 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.019796 | | 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.011765 | | 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | 0.018495 | | 3 1 2 1 | 23 36 1 4 | 78 165 | 73915 | 0.009692 | | 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | -0.033582 | | 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | 0.016772 | | 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.014226 | | 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.018826 | | 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | 0.012297 | | 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | -0.008189 | | 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | -0.009279 | | 3 1 2 1 | 14 5 2 5 | 92 177 | 75693 | -0.008729 | | 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.019796 | | 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.011765 | | 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | -0.018495 | | 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | 0.011556 | | 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.008672 | | 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.017371 | | 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.019796 | | 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | -0.009817 | | 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | -0.011765 | | 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | -0.017178 | | 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.010216 | | 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.018826 | | 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | 0.011100 | | 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | -0.008414 | | 2 1 3 1 | 8 1 2 5 | 132 173 | 75145 | -0.008059 | | 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.018826 | | 2 2 3 2 | 10 23 2 2 | 134 261 | 88083 | -0.009692 | | 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | 0.013335 | | 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | 0.018495 | | 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | 0.012260 | | 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | -0.011556 | | 4 3 1 3 | 2 2 5 1 | 46 263 | 88289 | 0.009394 | | 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | -0.016772 | | 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.014226 | | 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.018826 | | 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | -0.012297 | | 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | 0.010831 | | 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | 0.013207 | | 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | -0.011100 | | 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | 0.008414 | | 4 3 1 3 | 8 9 4 1 | 41 270 | 89313 | 0.008059 | | 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.018826 | | 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.018826 | | 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | -0.013954 | | 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | 0.017178 | | 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | 0.008189 | | 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | 0.009279 | | 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.008672 | | 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | 0.017371 | | 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.019796 | | 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | 0.009817 | | 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | -0.011765 | | 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.010216 | | 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.018826 | | 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | 0.033582 | | 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.020373 | | 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | 0.011857 | | 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | 0.009338 | | 2 3 3 3 | 1 12 1 1 | 102 273 | 89815 | 0.008729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.195934 Printed all double excitations greater than 0.008024 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= 0.567796 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.518494 14.108949 2 0.522230 14.210609 3 0.567797 15.450540 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 -459.655746326265785 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4481 % Double Excitation Contribution : 4.5519 % ||T1||/||T2|| : 4.5792 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.686812 | | 3 2 | 1 2 | 79 | | 0.686812 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.063612 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.056329 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.056329 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.063612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.195395 Printed all double excitations greater than 0.042670 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6230 % Double Excitation Contribution : 4.3770 % ||T1||/||T2|| : 4.6740 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.686344 | | 3 2 | 1 2 | 79 | | -0.686344 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.053620 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.053620 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.053620 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.053620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.195574 Printed all double excitations greater than 0.041843 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9756 % Double Excitation Contribution : 4.0244 % ||T1||/||T2|| : 4.8835 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 126 | | 0.686689 | | 3 2 | 2 2 | 80 | | -0.686689 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.009240 | | 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.010614 | | 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.009240 | | 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.010614 | | 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.008678 | | 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | -0.011513 | | 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.016791 | | 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.031225 | | 1 2 3 1 | 30 2 1 4 | 167 71 | 15777 | -0.008215 | | 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | -0.015669 | | 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.031225 | | 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.015669 | | 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | -0.012779 | | 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | 0.013966 | | 1 2 3 1 | 25 2 1 5 | 162 94 | 20901 | 0.009849 | | 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | 0.024596 | | 1 2 3 1 | 27 2 1 5 | 164 94 | 20903 | -0.008847 | | 1 2 3 1 | 31 2 1 5 | 168 94 | 20907 | 0.010188 | | 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | -0.019142 | | 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | -0.024596 | | 1 2 3 1 | 34 2 2 5 | 214 94 | 20953 | 0.010188 | | 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | -0.019142 | | 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.031225 | | 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | 0.024596 | | 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.015669 | | 3 1 1 2 | 2 13 5 1 | 94 128 | 28415 | -0.010188 | | 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | 0.019142 | | 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.008678 | | 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | 0.012779 | | 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | 0.011513 | | 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | -0.013966 | | 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | 0.016791 | | 3 1 1 2 | 2 26 5 2 | 94 184 | 40903 | -0.009849 | | 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.031225 | | 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | 0.024596 | | 3 1 1 2 | 2 28 5 2 | 94 186 | 41349 | 0.008847 | | 3 1 1 2 | 2 31 4 2 | 71 189 | 41995 | 0.008215 | | 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | -0.015669 | | 3 1 1 2 | 2 32 5 2 | 94 190 | 42241 | 0.010188 | | 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | -0.019142 | | 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.013053 | | 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | -0.015659 | | 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | 0.008343 | | 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | -0.008343 | | 1 1 3 2 | 26 25 1 2 | 163 183 | 40749 | -0.013053 | | 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.013053 | | 1 1 3 2 | 24 27 1 2 | 161 185 | 41193 | -0.013053 | | 1 1 3 2 | 29 27 1 2 | 166 185 | 41198 | -0.015659 | | 1 1 3 2 | 32 27 1 2 | 169 185 | 41201 | 0.008343 | | 1 1 3 2 | 26 30 1 2 | 163 188 | 41864 | -0.015659 | | 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | 0.015659 | | 1 1 3 2 | 26 33 1 2 | 163 191 | 42533 | -0.008343 | | 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | -0.011556 | | 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | -0.013335 | | 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | 0.018495 | | 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | -0.012260 | | 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | -0.011556 | | 4 1 1 1 | 3 38 4 4 | 36 167 | 74167 | -0.009394 | | 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | -0.010831 | | 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | -0.013207 | | 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.020373 | | 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | -0.011857 | | 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | -0.009338 | | 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.018826 | | 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | 0.013954 | | 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.019796 | | 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.011765 | | 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | 0.018495 | | 3 1 2 1 | 23 36 1 4 | 78 165 | 73915 | 0.009692 | | 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | -0.033582 | | 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | 0.016772 | | 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.014226 | | 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.018826 | | 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | 0.012297 | | 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | -0.008189 | | 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | -0.009279 | | 3 1 2 1 | 14 5 2 5 | 92 177 | 75693 | -0.008729 | | 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.019796 | | 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.011765 | | 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | -0.018495 | | 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | 0.011556 | | 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.008672 | | 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.017371 | | 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.019796 | | 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | -0.009817 | | 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | -0.011765 | | 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | -0.017178 | | 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.010216 | | 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.018826 | | 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | 0.011100 | | 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | -0.008414 | | 2 1 3 1 | 8 1 2 5 | 132 173 | 75145 | -0.008059 | | 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.018826 | | 2 2 3 2 | 10 23 2 2 | 134 261 | 88083 | -0.009692 | | 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | 0.013335 | | 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | 0.018495 | | 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | 0.012260 | | 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | -0.011556 | | 4 3 1 3 | 2 2 5 1 | 46 263 | 88289 | 0.009394 | | 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | -0.016772 | | 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.014226 | | 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.018826 | | 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | -0.012297 | | 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | 0.010831 | | 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | 0.013207 | | 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | -0.011100 | | 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | 0.008414 | | 4 3 1 3 | 8 9 4 1 | 41 270 | 89313 | 0.008059 | | 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.018826 | | 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.018826 | | 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | -0.013954 | | 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | 0.017178 | | 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | 0.008189 | | 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | 0.009279 | | 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.008672 | | 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | 0.017371 | | 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.019796 | | 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | 0.009817 | | 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | -0.011765 | | 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.010216 | | 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.018826 | | 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | 0.033582 | | 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.020373 | | 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | 0.011857 | | 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | 0.009338 | | 2 3 3 3 | 1 12 1 1 | 102 273 | 89815 | 0.008729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.195934 Printed all double excitations greater than 0.008024 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= 0.522230 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.518550 14.110455 2 0.522278 14.211894 Converged root to diff. -0.000047 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.701265731704780 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4617 % Double Excitation Contribution : 4.5383 % ||T1||/||T2|| : 4.5864 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.686862 | | 3 2 | 1 2 | 79 | | 0.686862 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.063497 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.056182 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.056182 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.063497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.195409 Printed all double excitations greater than 0.042606 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6362 % Double Excitation Contribution : 4.3638 % ||T1||/||T2|| : 4.6814 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.686393 | | 3 2 | 1 2 | 79 | | -0.686393 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.053478 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.053478 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.053478 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.053478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.195588 Printed all double excitations greater than 0.041779 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.518550 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.518553 14.110533 Converged root to diff. -0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.704990690499358 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4617 % Double Excitation Contribution : 4.5383 % ||T1||/||T2|| : 4.5864 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.686862 | | 3 2 | 1 2 | 79 | | 0.686862 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.063497 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.056182 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.056182 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.063497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.195409 Printed all double excitations greater than 0.042606 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 189863 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.543446 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5080192965 13.8239082639 2 0.5231986701 14.2369600308 3 0.5432392616 14.7822922645 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.715523956652078 @@ 4 2 -459.700344583055767 @@ 4 3 -459.680303991609890 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8610 % Double Excitation Contribution (+/-): 0.2088 % / 0.9302 % ||T1||/||T2|| : 9.3164 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.695019 | | 3 2 | 1 2 | 79 | | 0.695019 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.025665 | | 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.021391 | | 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.021391 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.025665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.198858 Printed all double excitations greater than 0.021345 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6483 % Double Excitation Contribution (+/-): 0.2279 % / 1.1238 % ||T1||/||T2|| : 8.5429 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.698008 | | 3 2 | 1 2 | 79 | | -0.698008 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.030926 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.030926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.198644 Printed all double excitations greater than 0.023252 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1186 % Double Excitation Contribution (+/-): 0.1482 % / 0.7332 % ||T1||/||T2|| : 10.6048 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 126 | | 0.692600 | | 3 2 | 2 2 | 80 | | 0.692600 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | 0.003832 | | 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | -0.003832 | | 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.005053 | | 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | 0.005442 | | 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.005053 | | 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | -0.005442 | | 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.004390 | | 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | -0.005214 | | 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | -0.004210 | | 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.007632 | | 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | -0.005184 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.004437 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.015687 | | 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.007932 | | 1 2 3 1 | 26 2 1 5 | 163 94 | (-) 20902 | 0.005933 | | 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | -0.004341 | | 1 2 3 1 | 34 2 1 5 | 171 94 | (-) 20910 | -0.003879 | | 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | 0.004599 | | 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | -0.011576 | | 1 2 3 1 | 34 2 2 5 | 214 94 | (-) 20953 | 0.005076 | | 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.009114 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.004437 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.015687 | | 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | 0.004599 | | 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | 0.011576 | | 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.007932 | | 3 1 1 2 | 2 13 5 1 | 94 128 | (-) 28415 | -0.005076 | | 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.009114 | | 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.004390 | | 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | 0.005214 | | 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | 0.004210 | | 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.007632 | | 3 1 1 2 | 2 27 5 2 | 94 185 | (-) 41126 | 0.005933 | | 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | 0.004341 | | 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | -0.005184 | | 3 1 1 2 | 2 35 5 2 | 94 193 | (-) 42910 | 0.003879 | | 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | -0.005813 | | 1 1 3 2 | 35 12 2 1 | 215 127 | (-) 28313 | 0.003932 | | 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.005393 | | 1 1 3 2 | 33 14 2 1 | 213 129 | (-) 28757 | -0.003932 | | 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | 0.007120 | | 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | -0.005049 | | 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | 0.005250 | | 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | 0.007120 | | 1 1 3 2 | 29 27 1 2 | 166 185 | (-) 41198 | 0.008050 | | 1 1 3 2 | 32 27 1 2 | 169 185 | (-) 41201 | -0.004352 | | 1 1 3 2 | 34 27 1 2 | 171 185 | (-) 41203 | 0.003908 | | 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.005393 | | 1 1 3 2 | 26 30 1 2 | 163 188 | (+) 41864 | -0.006872 | | 1 1 3 2 | 26 30 1 2 | 163 188 | (-) 41864 | 0.008050 | | 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | -0.005568 | | 1 1 3 2 | 25 33 1 2 | 162 191 | (+) 42532 | -0.004315 | | 1 1 3 2 | 26 33 1 2 | 163 191 | (-) 42533 | 0.004352 | | 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | -0.005813 | | 1 1 3 2 | 26 35 1 2 | 163 193 | (-) 42979 | 0.003908 | | 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.006486 | | 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | 0.006848 | | 4 1 1 1 | 6 38 3 4 | 28 167 | (+) 74159 | 0.003799 | | 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | 0.009574 | | 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | -0.006116 | | 4 1 1 1 | 8 38 3 4 | 30 167 | (+) 74161 | 0.003792 | | 4 1 1 1 | 11 38 3 4 | 33 167 | (-) 74164 | 0.004003 | | 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | -0.005965 | | 4 1 1 1 | 3 38 4 4 | 36 167 | (-) 74167 | -0.004735 | | 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | 0.003874 | | 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | -0.005458 | | 4 1 1 1 | 7 40 4 4 | 40 169 | (+) 74465 | 0.003841 | | 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | -0.006704 | | 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.007623 | | 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | -0.006074 | | 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | -0.004818 | | 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | 0.005073 | | 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.016811 | | 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.005843 | | 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.006761 | | 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.006175 | | 3 1 2 1 | 18 38 2 4 | 96 167 | (-) 74227 | 0.004137 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | 0.003882 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | -0.004255 | | 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | -0.004894 | | 3 1 2 1 | 14 5 2 5 | 92 177 | (-) 75693 | -0.004543 | | 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.005877 | | 2 1 3 1 | 23 36 1 4 | 124 165 | (-) 73961 | 0.003894 | | 2 1 3 1 | 3 36 2 4 | 127 165 | (+) 73964 | -0.003818 | | 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | -0.004351 | | 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.008803 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | -0.006056 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.010305 | | 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | -0.004978 | | 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | -0.005964 | | 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.008645 | | 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004915 | | 2 1 3 1 | 14 38 2 4 | 138 167 | (-) 74269 | 0.003923 | | 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.005144 | | 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.009604 | | 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.005468 | | 2 1 3 1 | 19 3 2 5 | 143 175 | (-) 75450 | -0.003836 | | 3 2 2 2 | 10 23 2 2 | 88 261 | (-) 88037 | 0.003894 | | 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.006486 | | 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | 0.006848 | | 4 3 1 3 | 5 2 4 1 | 38 263 | (+) 88281 | -0.003799 | | 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | -0.009574 | | 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | -0.006116 | | 4 3 1 3 | 7 2 4 1 | 40 263 | (+) 88283 | 0.003792 | | 4 3 1 3 | 10 2 4 1 | 43 263 | (-) 88286 | -0.004003 | | 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | 0.005965 | | 4 3 1 3 | 2 2 5 1 | 46 263 | (-) 88289 | -0.004735 | | 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.005843 | | 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.006761 | | 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.006175 | | 4 3 1 3 | 5 3 1 1 | 5 264 | (-) 88395 | 0.004137 | | 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | 0.003874 | | 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | -0.005458 | | 4 3 1 3 | 6 4 5 1 | 50 265 | (+) 88587 | 0.003841 | | 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | -0.006704 | | 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.005468 | | 4 3 1 3 | 8 11 5 1 | 52 272 | (-) 89618 | -0.003836 | | 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | 0.005073 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.005877 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.008645 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | 0.003882 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | -0.004255 | | 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | -0.004894 | | 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | -0.004351 | | 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.008803 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | 0.006056 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.010305 | | 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | -0.004978 | | 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | 0.005964 | | 2 3 3 3 | 1 2 1 1 | 102 263 | (-) 88345 | 0.003923 | | 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.005144 | | 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.009604 | | 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.016811 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004915 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.007623 | | 2 3 3 3 | 15 8 2 1 | 139 269 | (+) 89264 | 0.003818 | | 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | -0.006074 | | 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | -0.004818 | | 2 3 3 3 | 1 12 1 1 | 102 273 | (-) 89815 | -0.004543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.199117 Printed all double excitations greater than 0.003755 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= 0.543239 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.508019 13.823907 2 0.523199 14.236958 3 0.543239 14.782293 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 -459.680303949200095 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8610 % Double Excitation Contribution (+/-): 0.2088 % / 0.9302 % ||T1||/||T2|| : 9.3164 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.695019 | | 3 2 | 1 2 | 79 | | 0.695019 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.025665 | | 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.021391 | | 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.021391 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.025665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.198858 Printed all double excitations greater than 0.021345 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6483 % Double Excitation Contribution (+/-): 0.2279 % / 1.1238 % ||T1||/||T2|| : 8.5429 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.698008 | | 3 2 | 1 2 | 79 | | -0.698008 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.030926 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.030926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.198644 Printed all double excitations greater than 0.023252 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1186 % Double Excitation Contribution (+/-): 0.1482 % / 0.7332 % ||T1||/||T2|| : 10.6048 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 126 | | 0.692600 | | 3 2 | 2 2 | 80 | | 0.692600 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | 0.003832 | | 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | -0.003832 | | 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.005053 | | 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | 0.005442 | | 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.005053 | | 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | -0.005442 | | 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.004390 | | 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | -0.005214 | | 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | -0.004210 | | 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.007632 | | 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | -0.005184 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.004437 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.015687 | | 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.007932 | | 1 2 3 1 | 26 2 1 5 | 163 94 | (-) 20902 | 0.005933 | | 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | -0.004341 | | 1 2 3 1 | 34 2 1 5 | 171 94 | (-) 20910 | -0.003879 | | 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | 0.004599 | | 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | -0.011576 | | 1 2 3 1 | 34 2 2 5 | 214 94 | (-) 20953 | 0.005076 | | 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.009114 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.004437 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.015687 | | 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | 0.004599 | | 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | 0.011576 | | 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.007932 | | 3 1 1 2 | 2 13 5 1 | 94 128 | (-) 28415 | -0.005076 | | 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.009114 | | 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.004390 | | 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | 0.005214 | | 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | 0.004210 | | 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.007632 | | 3 1 1 2 | 2 27 5 2 | 94 185 | (-) 41126 | 0.005933 | | 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | 0.004341 | | 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | -0.005184 | | 3 1 1 2 | 2 35 5 2 | 94 193 | (-) 42910 | 0.003879 | | 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | -0.005813 | | 1 1 3 2 | 35 12 2 1 | 215 127 | (-) 28313 | 0.003932 | | 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.005393 | | 1 1 3 2 | 33 14 2 1 | 213 129 | (-) 28757 | -0.003932 | | 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | 0.007120 | | 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | -0.005049 | | 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | 0.005250 | | 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | 0.007120 | | 1 1 3 2 | 29 27 1 2 | 166 185 | (-) 41198 | 0.008050 | | 1 1 3 2 | 32 27 1 2 | 169 185 | (-) 41201 | -0.004352 | | 1 1 3 2 | 34 27 1 2 | 171 185 | (-) 41203 | 0.003908 | | 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.005393 | | 1 1 3 2 | 26 30 1 2 | 163 188 | (+) 41864 | -0.006872 | | 1 1 3 2 | 26 30 1 2 | 163 188 | (-) 41864 | 0.008050 | | 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | -0.005568 | | 1 1 3 2 | 25 33 1 2 | 162 191 | (+) 42532 | -0.004315 | | 1 1 3 2 | 26 33 1 2 | 163 191 | (-) 42533 | 0.004352 | | 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | -0.005813 | | 1 1 3 2 | 26 35 1 2 | 163 193 | (-) 42979 | 0.003908 | | 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.006486 | | 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | 0.006848 | | 4 1 1 1 | 6 38 3 4 | 28 167 | (+) 74159 | 0.003799 | | 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | 0.009574 | | 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | -0.006116 | | 4 1 1 1 | 8 38 3 4 | 30 167 | (+) 74161 | 0.003792 | | 4 1 1 1 | 11 38 3 4 | 33 167 | (-) 74164 | 0.004003 | | 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | -0.005965 | | 4 1 1 1 | 3 38 4 4 | 36 167 | (-) 74167 | -0.004735 | | 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | 0.003874 | | 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | -0.005458 | | 4 1 1 1 | 7 40 4 4 | 40 169 | (+) 74465 | 0.003841 | | 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | -0.006704 | | 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.007623 | | 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | -0.006074 | | 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | -0.004818 | | 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | 0.005073 | | 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.016811 | | 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.005843 | | 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.006761 | | 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.006175 | | 3 1 2 1 | 18 38 2 4 | 96 167 | (-) 74227 | 0.004137 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | 0.003882 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | -0.004255 | | 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | -0.004894 | | 3 1 2 1 | 14 5 2 5 | 92 177 | (-) 75693 | -0.004543 | | 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.005877 | | 2 1 3 1 | 23 36 1 4 | 124 165 | (-) 73961 | 0.003894 | | 2 1 3 1 | 3 36 2 4 | 127 165 | (+) 73964 | -0.003818 | | 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | -0.004351 | | 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.008803 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | -0.006056 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.010305 | | 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | -0.004978 | | 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | -0.005964 | | 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.008645 | | 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004915 | | 2 1 3 1 | 14 38 2 4 | 138 167 | (-) 74269 | 0.003923 | | 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.005144 | | 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.009604 | | 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.005468 | | 2 1 3 1 | 19 3 2 5 | 143 175 | (-) 75450 | -0.003836 | | 3 2 2 2 | 10 23 2 2 | 88 261 | (-) 88037 | 0.003894 | | 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.006486 | | 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | 0.006848 | | 4 3 1 3 | 5 2 4 1 | 38 263 | (+) 88281 | -0.003799 | | 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | -0.009574 | | 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | -0.006116 | | 4 3 1 3 | 7 2 4 1 | 40 263 | (+) 88283 | 0.003792 | | 4 3 1 3 | 10 2 4 1 | 43 263 | (-) 88286 | -0.004003 | | 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | 0.005965 | | 4 3 1 3 | 2 2 5 1 | 46 263 | (-) 88289 | -0.004735 | | 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.005843 | | 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.006761 | | 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.006175 | | 4 3 1 3 | 5 3 1 1 | 5 264 | (-) 88395 | 0.004137 | | 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | 0.003874 | | 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | -0.005458 | | 4 3 1 3 | 6 4 5 1 | 50 265 | (+) 88587 | 0.003841 | | 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | -0.006704 | | 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.005468 | | 4 3 1 3 | 8 11 5 1 | 52 272 | (-) 89618 | -0.003836 | | 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | 0.005073 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.005877 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.008645 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | 0.003882 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | -0.004255 | | 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | -0.004894 | | 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | -0.004351 | | 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.008803 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | 0.006056 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.010305 | | 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | -0.004978 | | 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | 0.005964 | | 2 3 3 3 | 1 2 1 1 | 102 263 | (-) 88345 | 0.003923 | | 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.005144 | | 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.009604 | | 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.016811 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004915 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.007623 | | 2 3 3 3 | 15 8 2 1 | 139 269 | (+) 89264 | 0.003818 | | 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | -0.006074 | | 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | -0.004818 | | 2 3 3 3 | 1 12 1 1 | 102 273 | (-) 89815 | -0.004543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.199117 Printed all double excitations greater than 0.003755 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= 0.523199 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.508038 13.824408 2 0.523220 14.237547 Converged root to diff. -0.000022 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.700323030676202 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8624 % Double Excitation Contribution (+/-): 0.2085 % / 0.9291 % ||T1||/||T2|| : 9.3222 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.695025 | | 3 2 | 1 2 | 79 | | 0.695025 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.025636 | | 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.021365 | | 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.021365 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.025636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.198859 Printed all double excitations greater than 0.021332 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6501 % Double Excitation Contribution (+/-): 0.2276 % / 1.1223 % ||T1||/||T2|| : 8.5486 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.698015 | | 3 2 | 1 2 | 79 | | -0.698015 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.030899 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.030899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.198645 Printed all double excitations greater than 0.023237 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.508038 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.508034 13.824302 Converged root to diff. 0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.715509496836432 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8624 % Double Excitation Contribution (+/-): 0.2085 % / 0.9291 % ||T1||/||T2|| : 9.3222 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.695025 | | 3 2 | 1 2 | 79 | | 0.695025 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.025636 | | 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.021365 | | 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.021365 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.025636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.198859 Printed all double excitations greater than 0.021332 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -459.8391020745 Total MP2 energy: -460.1983888082 Total CC2 energy: -460.1995127354 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5237115 | 14.25092 | 114941.392 | 97.65 | | ^1A1 | 2 | 0.5618696 | 15.28925 | 123316.129 | 96.38 | | ^1A1 | 3 | 0.5698291 | 15.50584 | 125063.041 | 96.49 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4906631 | 13.35162 | 107688.094 | 99.42 | | ^3A1 | 2 | 0.5117758 | 13.92613 | 112321.805 | 99.24 | | ^3A1 | 3 | 0.5151423 | 14.01773 | 113060.657 | 99.46 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3769137 | 10.25634 | 82722.988 | 96.91 | | ^1B1 | 2 | 0.4492088 | 12.22359 | 98589.925 | 97.43 | | ^1B1 | 3 | 0.4990099 | 13.57875 | 109520.020 | 97.05 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3675510 | 10.00157 | 80668.111 | 99.07 | | ^3B1 | 2 | 0.4124729 | 11.22396 | 90527.348 | 99.39 | | ^3B1 | 3 | 0.4883181 | 13.28781 | 107173.430 | 99.12 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3769137 | 10.25634 | 82722.988 | 96.91 | | ^1B2 | 2 | 0.4492088 | 12.22359 | 98589.925 | 97.43 | | ^1B2 | 3 | 0.4990099 | 13.57875 | 109520.020 | 97.05 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3675510 | 10.00157 | 80668.111 | 99.07 | | ^3B2 | 2 | 0.4124729 | 11.22396 | 90527.348 | 99.39 | | ^3B2 | 3 | 0.4883181 | 13.28781 | 107173.430 | 99.12 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5237116 | 14.25092 | 114941.401 | 97.15 | | ^1A2 | 2 | 0.5273802 | 14.35075 | 115746.578 | 97.29 | | ^1A2 | 3 | 0.5748226 | 15.64172 | 126158.979 | 97.65 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5117758 | 13.92613 | 112321.807 | 99.24 | | ^3A2 | 2 | 0.5285591 | 14.38283 | 116005.323 | 99.13 | | ^3A2 | 3 | 0.5475711 | 14.90017 | 120177.958 | 99.44 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.6758012127 2 ^1A1 -459.6376431048 3 ^1A1 -459.6296835880 1 ^3A1 -459.7088496724 2 ^3A1 -459.6877369331 3 ^3A1 -459.6843704723 1 ^1B1 -459.8225990670 2 ^1B1 -459.7503039805 3 ^1B1 -459.7005028018 1 ^3B1 -459.8319617727 2 ^3B1 -459.7870397856 3 ^3B1 -459.7111946549 1 ^1B2 -459.8225990670 2 ^1B2 -459.7503039805 3 ^1B2 -459.7005028018 1 ^3B2 -459.8319617727 2 ^3B2 -459.7870397856 3 ^3B2 -459.7111946549 1 ^1A2 -459.6758011720 2 ^1A2 -459.6721325156 3 ^1A2 -459.6246901277 1 ^3A2 -459.6877369201 2 ^3A2 -459.6709535873 3 ^3A2 -459.6519416646 Total SCF energy: -459.8391020745 Total RSTAR energy: -460.1995127354 Total CCSD energy: -460.2129881956 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5207716 | 14.17092 | 114296.164 | 96.83 | | ^1A1 | 2 | 0.5578628 | 15.18022 | 122436.727 | 94.89 | | ^1A1 | 3 | 0.5675609 | 15.44412 | 124565.218 | 95.68 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4893340 | 13.31546 | 107396.405 | 99.29 | | ^3A1 | 2 | 0.5097532 | 13.87109 | 111877.895 | 99.06 | | ^3A1 | 3 | 0.5118076 | 13.92699 | 112328.781 | 99.28 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3763415 | 10.24077 | 82597.418 | 96.32 | | ^1B1 | 2 | 0.4456346 | 12.12634 | 97805.499 | 96.47 | | ^1B1 | 3 | 0.4962785 | 13.50442 | 108920.537 | 96.15 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3667525 | 9.97984 | 80492.858 | 98.94 | | ^3B1 | 2 | 0.4094491 | 11.14168 | 89863.691 | 99.20 | | ^3B1 | 3 | 0.4862223 | 13.23078 | 106713.460 | 98.94 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3763415 | 10.24077 | 82597.418 | 96.32 | | ^1B2 | 2 | 0.4456346 | 12.12634 | 97805.499 | 96.47 | | ^1B2 | 3 | 0.4962785 | 13.50442 | 108920.537 | 96.15 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3667525 | 9.97984 | 80492.858 | 98.94 | | ^3B2 | 2 | 0.4094491 | 11.14168 | 89863.691 | 99.20 | | ^3B2 | 3 | 0.4862223 | 13.23078 | 106713.460 | 98.94 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5207712 | 14.17091 | 114296.073 | 96.20 | | ^1A2 | 2 | 0.5244608 | 14.27130 | 115105.838 | 96.40 | | ^1A2 | 3 | 0.5687679 | 15.47696 | 124830.114 | 96.45 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5097534 | 13.87110 | 111877.948 | 99.06 | | ^3A2 | 2 | 0.5250818 | 14.28820 | 115242.141 | 98.89 | | ^3A2 | 3 | 0.5434464 | 14.78793 | 119272.706 | 99.23 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.6922165512 2 ^1A1 -459.6551254140 3 ^1A1 -459.6454272957 1 ^3A1 -459.7236541635 2 ^3A1 -459.7032349957 3 ^3A1 -459.7011806074 1 ^1B1 -459.8366466649 2 ^1B1 -459.7673535473 3 ^1B1 -459.7167097074 1 ^3B1 -459.8462357455 2 ^3B1 -459.8035390881 3 ^3B1 -459.7267658916 1 ^1B2 -459.8366466649 2 ^1B2 -459.7673535473 3 ^1B2 -459.7167097074 1 ^3B2 -459.8462357455 2 ^3B2 -459.8035390881 3 ^3B2 -459.7267658916 1 ^1A2 -459.6922169625 2 ^1A2 -459.6885274048 3 ^1A2 -459.6442203427 1 ^3A2 -459.7032347508 2 ^3A2 -459.6879063610 3 ^3A2 -459.6695417535 Total SCF energy: -459.8391020745 Total RSTAR energy: -460.2129881956 Total CC3 energy: -460.2235432532 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5185560 | 14.11063 | 113809.876 | 96.25 | | ^1A1 | 2 | 0.5543682 | 15.08513 | 121669.748 | 93.39 | | ^1A1 | 3 | 0.5636394 | 15.33741 | 123704.541 | 94.62 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4885378 | 13.29379 | 107221.646 | 99.15 | | ^3A1 | 2 | 0.5080475 | 13.82468 | 111503.540 | 98.86 | | ^3A1 | 3 | 0.5115193 | 13.91915 | 112265.509 | 99.17 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3738467 | 10.17289 | 82049.859 | 95.51 | | ^1B1 | 2 | 0.4439663 | 12.08094 | 97439.348 | 95.91 | | ^1B1 | 3 | 0.4937863 | 13.43661 | 108373.568 | 95.36 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3648099 | 9.92698 | 80066.519 | 98.69 | | ^3B1 | 2 | 0.4088827 | 11.12626 | 89739.376 | 99.08 | | ^3B1 | 3 | 0.4842080 | 13.17597 | 106271.382 | 98.69 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3738467 | 10.17289 | 82049.859 | 95.51 | | ^1B2 | 2 | 0.4439663 | 12.08094 | 97439.348 | 95.91 | | ^1B2 | 3 | 0.4937863 | 13.43661 | 108373.568 | 95.36 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3648099 | 9.92698 | 80066.519 | 98.69 | | ^3B2 | 2 | 0.4088827 | 11.12626 | 89739.376 | 99.08 | | ^3B2 | 3 | 0.4842080 | 13.17597 | 106271.382 | 98.69 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5185526 | 14.11053 | 113809.131 | 95.46 | | ^1A2 | 2 | 0.5222775 | 14.21189 | 114626.665 | 95.64 | | ^1A2 | 3 | 0.5677969 | 15.45054 | 124617.020 | 95.98 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5080338 | 13.82430 | 111500.520 | 98.86 | | ^3A2 | 2 | 0.5232202 | 14.23755 | 114833.564 | 98.65 | | ^3A2 | 3 | 0.5432393 | 14.78229 | 119227.245 | 99.12 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.7049873001 2 ^1A1 -459.6691750877 3 ^1A1 -459.6599038885 1 ^3A1 -459.7350054854 2 ^3A1 -459.7154957405 3 ^3A1 -459.7120239527 1 ^1B1 -459.8496965847 2 ^1B1 -459.7795769126 3 ^1B1 -459.7297569420 1 ^3B1 -459.8587333465 2 ^3B1 -459.8146605666 3 ^3B1 -459.7393352036 1 ^1B2 -459.8496965847 2 ^1B2 -459.7795769126 3 ^1B2 -459.7297569420 1 ^3B2 -459.8587333465 2 ^3B2 -459.8146605666 3 ^3B2 -459.7393352036 1 ^1A2 -459.7049906905 2 ^1A2 -459.7012657317 3 ^1A2 -459.6557463263 1 ^3A2 -459.7155094968 2 ^3A2 -459.7003230307 3 ^3A2 -459.6803039492 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 45342.263 11850.815 Date and time (Linux) : Wed Jan 22 22:32:01 2020 Host name : nazare074.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 12 hours 35 minutes 46 seconds Total wall time used in DALTON: 3 hours 17 minutes 32 seconds Date and time (Linux) : Wed Jan 22 22:32:01 2020 Host name : nazare074.cluster