************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Jan 22 18:38:19 2020 Host name : nazare086.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/HCl/QZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 5 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=1.0 Atoms=1 H 0.0000000 0.0000000000 0.000 Charge=17.0 Atoms=1 Cl 0.00000000 0.0000000000 2.600 ******************************************************************* *********** 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 0.07283455 Isotope 1 1 : 0.00000000 0.00000000 -2.52716545 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- H 1.007825 Cl 34.968853 Total mass: 35.976678 amu Natural abundance: 75.759 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVQZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- H 1 1.0000 37 35 [6s3p2d1f|4s3p2d1f] Cl 1 17.0000 102 74 [16s11p3d2f1g|6s5p3d2f1g] ---------------------------------------------------------------------- total: 2 18.0000 139 109 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 H : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.5271654542 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0728345458 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 H z 3 2 Cl z 6 Symmetry B1 ( 2) 3 H x 1 4 Cl x 4 Symmetry B2 ( 3) 5 H y 2 6 Cl y 5 Interatomic separations (in Angstrom): -------------------------------------- H Cl ------ ------ H : 0.000000 Cl : 1.375861 0.000000 Max interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Cl H 1.375861 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 1.854362 0.000000 1.000000 0.000000 IC 1.854362 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 272535.31 MHz ( 9.090799 cm-1) @ Nuclear repulsion energy : 6.538461538462 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 48 25 25 11 Symmetry A1 ( 1) 1 H s 1 2 H s 2 3 H s 3 4 H s 4 5 H pz 7 6 H pz 10 7 H pz 13 8 H dxx 14 9 H dyy 17 10 H dzz 19 11 H dxx 20 12 H dyy 23 13 H dzz 25 14 H fxxz 28 15 H fyyz 33 16 H fzzz 35 17 Cl s 36 18 Cl s 37 19 Cl s 38 20 Cl s 39 21 Cl s 40 22 Cl s 41 23 Cl pz 44 24 Cl pz 47 25 Cl pz 50 26 Cl pz 53 27 Cl pz 56 28 Cl dxx 57 29 Cl dyy 60 30 Cl dzz 62 31 Cl dxx 63 32 Cl dyy 66 33 Cl dzz 68 34 Cl dxx 69 35 Cl dyy 72 36 Cl dzz 74 37 Cl fxxz 77 38 Cl fyyz 82 39 Cl fzzz 84 40 Cl fxxz 87 41 Cl fyyz 92 42 Cl fzzz 94 43 Cl g500 95 44 Cl g500 98 45 Cl g500 100 46 Cl g500 105 47 Cl g500 107 48 Cl g500 109 Symmetry B1 ( 2) 49 H px 5 50 H px 8 51 H px 11 52 H dxz 16 53 H dxz 22 54 H fxxx 26 55 H fxyy 29 56 H fxzz 31 57 Cl px 42 58 Cl px 45 59 Cl px 48 60 Cl px 51 61 Cl px 54 62 Cl dxz 59 63 Cl dxz 65 64 Cl dxz 71 65 Cl fxxx 75 66 Cl fxyy 78 67 Cl fxzz 80 68 Cl fxxx 85 69 Cl fxyy 88 70 Cl fxzz 90 71 Cl g500 97 72 Cl g500 102 73 Cl g500 104 Symmetry B2 ( 3) 74 H py 6 75 H py 9 76 H py 12 77 H dyz 18 78 H dyz 24 79 H fxxy 27 80 H fyyy 32 81 H fyzz 34 82 Cl py 43 83 Cl py 46 84 Cl py 49 85 Cl py 52 86 Cl py 55 87 Cl dyz 61 88 Cl dyz 67 89 Cl dyz 73 90 Cl fxxy 76 91 Cl fyyy 81 92 Cl fyzz 83 93 Cl fxxy 86 94 Cl fyyy 91 95 Cl fyzz 93 96 Cl g500 99 97 Cl g500 106 98 Cl g500 108 Symmetry A2 ( 4) 99 H dxy 15 100 H dxy 21 101 H fxyz 30 102 Cl dxy 58 103 Cl dxy 64 104 Cl dxy 70 105 Cl fxyz 79 106 Cl fxyz 89 107 Cl g500 96 108 Cl g500 101 109 Cl g500 103 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z -1.28897818 -3.27625552 -10.92841208 Time used in DERHAM is 0.13 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 4120188 ( 22.9% ) HERMIT - Megabytes written: 47.178 Time used in TWOINT is 2.05 seconds Total CPU time used in HERMIT: 2.40 seconds Total wall time used in HERMIT: 0.62 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 9 3 3 1 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -104.884312 -10.686432 -8.072675 -2.466972 -0.691581 -0.291352 -0.222224 -0.140852 -0.019748 Huckel EWMO eigenvalues for symmetry : 2 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 3 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 4 -0.055556 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 18:38:20 2020 Host name : nazare086.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 109 | 48 25 25 11 @ Number of basis functions 109 | 48 25 25 11 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 5 2 2 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.83 seconds WALL time used in FORMSUP is 0.25 seconds @ 1 -460.024854168 1.48D+00 -4.60D+02 5 2 2 0 Virial theorem: -V/T = 2.003930 @ MULPOP H 0.12; Cl -0.12; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -460.098775526 2.79D-01 -7.39D-02 5 2 2 0 Virial theorem: -V/T = 1.999386 @ MULPOP H 0.17; Cl -0.17; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -460.104142812 8.24D-02 -5.37D-03 5 2 2 0 Virial theorem: -V/T = 2.000618 @ MULPOP H 0.17; Cl -0.17; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -460.104771250 2.36D-02 -6.28D-04 5 2 2 0 Virial theorem: -V/T = 2.000263 @ MULPOP H 0.19; Cl -0.19; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -460.104875002 6.08D-03 -1.04D-04 5 2 2 0 Virial theorem: -V/T = 2.000305 @ MULPOP H 0.20; Cl -0.20; ----------------------------------------------------------------------------- @ 6 -460.104882253 1.38D-03 -7.25D-06 5 2 2 0 Virial theorem: -V/T = 2.000308 @ MULPOP H 0.20; Cl -0.20; ----------------------------------------------------------------------------- @ 7 -460.104882541 3.39D-04 -2.88D-07 5 2 2 0 Virial theorem: -V/T = 2.000311 @ MULPOP H 0.20; Cl -0.20; ----------------------------------------------------------------------------- @ 8 -460.104882560 8.46D-05 -1.92D-08 5 2 2 0 Virial theorem: -V/T = 2.000310 @ MULPOP H 0.20; Cl -0.20; ----------------------------------------------------------------------------- @ 9 -460.104882561 9.43D-06 -9.96D-10 5 2 2 0 Virial theorem: -V/T = 2.000311 @ MULPOP H 0.20; Cl -0.20; ----------------------------------------------------------------------------- @ 10 -460.104882561 9.49D-07 -9.09D-12 5 2 2 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -460.104882561345 9.49D-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 -104.85308555 -10.57624361 -8.04316976 -1.09976491 -0.60359230 0.08651234 0.24464840 0.25537622 0.38876512 0.51865701 0.68528633 0.93959349 1.03397121 1.09417018 1.47682555 1.49913844 1.50577356 1.52969356 2.14603102 2.24673970 2.28113476 2.44140879 2.59547953 3.12165816 3.63077522 2 B1 -8.04170151 -0.47422832 0.30049651 0.43146951 0.77589589 1.14056682 1.41349092 1.55934986 1.73753628 2.02307369 2.31253319 2.90456496 3.90964223 3.99975466 4.29702511 4.30521398 4.51213423 4.81030462 6.05648022 6.18575607 7.72723720 8.62879624 3 B2 -8.04170151 -0.47422832 0.30049651 0.43146951 0.77589589 1.14056682 1.41349092 1.55934986 1.73753628 2.02307369 2.31253319 2.90456496 3.90964223 3.99975466 4.29702511 4.30521398 4.51213423 4.81030462 6.05648022 6.18575607 7.72723720 8.62879624 4 A2 0.51865701 1.47682555 1.50577356 2.28113476 3.94107660 3.99435347 4.02564802 4.33127123 6.55607922 8.19789413 8.71445569 E(LUMO) : 0.08651234 au (symmetry 1) - E(HOMO) : -0.47422832 au (symmetry 3) ------------------------------------------ gap : 0.56074066 au --- Writing SIRIFC interface file CPU and wall time for SCF : 1.426 0.400 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -460.104882561345 @ Nuclear repulsion: 6.538461538462 @ Electronic energy: -466.643344099807 @ Final gradient norm: 0.000000948727 Date and time (Linux) : Wed Jan 22 18:38:20 2020 Host name : nazare086.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 22Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :s -0.0000 -0.0000 -0.0018 0.3178 0.6557 -0.4703 0.1640 2 H :s 0.0001 -0.0001 0.0005 -0.0124 -0.0230 -0.0576 -0.2641 3 H :s 0.0001 0.0001 0.0018 -0.0978 -0.0876 0.3735 1.9286 4 H :s 0.0000 0.0002 0.0005 -0.0829 -0.1263 -1.9821 -1.1109 5 H :pz -0.0001 -0.0003 -0.0002 0.0019 0.0055 -0.0488 -0.0267 6 H :pz 0.0003 0.0011 0.0005 0.0148 0.0059 0.2003 0.0859 7 H :pz 0.0000 0.0000 0.0005 0.0103 0.0174 -0.1787 -0.1997 10 H :dzz -0.0000 0.0000 -0.0001 0.0013 0.0012 -0.0020 -0.0116 11 H :dxx -0.0000 0.0000 -0.0001 0.0015 -0.0010 -0.0374 -0.1275 12 H :dyy -0.0000 0.0000 -0.0001 0.0015 -0.0010 -0.0374 -0.1275 13 H :dzz 0.0001 0.0001 0.0002 0.0038 0.0021 -0.0471 -0.1657 14 H :fxxz -0.0000 -0.0001 -0.0000 -0.0005 0.0007 -0.0212 -0.0096 15 H :fyyz -0.0000 -0.0001 -0.0000 -0.0005 0.0007 -0.0212 -0.0096 16 H :fzzz -0.0000 -0.0001 -0.0000 -0.0001 0.0011 -0.0206 -0.0162 17 Cl :s 1.0002 -0.0001 -0.0000 0.0000 -0.0002 0.0002 -0.0015 18 Cl :s 0.0024 -1.0037 0.0015 -0.0032 -0.0085 0.0108 -0.0287 19 Cl :s 0.0062 -0.0114 -0.0082 0.9382 -0.2731 0.2681 -0.1490 20 Cl :s 0.0012 0.0096 -0.0007 0.0214 0.0313 -0.1337 0.4584 21 Cl :s -0.0036 -0.0173 0.0005 -0.0397 -0.0181 -0.5696 -0.2514 22 Cl :s -0.0015 0.0009 0.0019 -0.0327 -0.1792 2.5140 -1.0111 23 Cl :pz -0.0027 -0.0051 0.9887 0.0061 0.0159 0.1368 -0.2873 24 Cl :pz -0.0090 -0.0279 -0.0361 -0.0590 -0.7276 0.0760 -0.8579 25 Cl :pz 0.0052 0.0180 0.0229 0.0015 -0.0075 -0.6285 1.5873 26 Cl :pz 0.0054 0.0168 0.0246 -0.0028 -0.0056 0.9560 -3.1603 27 Cl :pz 0.0020 0.0064 0.0076 0.0126 0.0546 -1.1161 1.3291 28 Cl :dxx -0.0006 0.0030 0.0012 -0.0022 -0.0106 0.0084 -0.0167 29 Cl :dyy -0.0006 0.0030 0.0012 -0.0022 -0.0106 0.0084 -0.0167 30 Cl :dzz -0.0006 0.0004 -0.0009 0.0061 0.0234 -0.0227 0.0813 31 Cl :dxx -0.0000 -0.0030 -0.0005 0.0049 0.0157 -0.0343 0.0899 32 Cl :dyy -0.0000 -0.0030 -0.0005 0.0049 0.0157 -0.0343 0.0899 33 Cl :dzz 0.0001 0.0042 0.0051 -0.0003 -0.0112 0.0032 -0.0106 34 Cl :dxx -0.0001 0.0013 0.0002 0.0049 0.0081 -0.2235 0.1500 35 Cl :dyy -0.0001 0.0013 0.0002 0.0049 0.0081 -0.2235 0.1500 36 Cl :dzz -0.0001 0.0010 -0.0001 0.0078 0.0380 -0.1471 0.3122 37 Cl :fxxz -0.0002 -0.0010 -0.0015 0.0006 0.0020 -0.0036 0.0174 38 Cl :fyyz -0.0002 -0.0010 -0.0015 0.0006 0.0020 -0.0036 0.0174 40 Cl :fxxz -0.0001 -0.0005 -0.0009 0.0020 0.0051 -0.1317 0.4037 41 Cl :fyyz -0.0001 -0.0005 -0.0009 0.0020 0.0051 -0.1317 0.4037 42 Cl :fzzz -0.0001 -0.0003 -0.0009 -0.0005 -0.0019 -0.1507 0.3743 45 Cl :g500 -0.0001 0.0007 -0.0003 0.0007 0.0017 -0.0050 0.0117 47 Cl :g500 -0.0001 0.0007 -0.0003 0.0007 0.0017 -0.0050 0.0117 48 Cl :g500 -0.0000 -0.0000 -0.0005 0.0014 0.0044 -0.0049 0.0234 Orbital 8 9 10 11 12 13 14 1 H :s 0.0991 0.2615 0.0000 -0.4338 -0.3210 -0.9558 -2.0592 2 H :s 0.0211 -0.0300 -0.0000 -0.2134 -0.0166 -0.1524 -1.3889 3 H :s -0.3851 -0.3086 0.0000 2.3325 -2.3364 -5.0079 6.3635 4 H :s 0.6698 -3.3158 -0.0000 -0.4570 0.4611 -2.3247 0.3037 5 H :pz -0.0487 -0.1809 0.0000 -0.4958 -0.0101 -0.3349 0.3561 6 H :pz 0.1756 0.6255 -0.0000 1.8040 0.0313 1.1383 -1.3850 7 H :pz -0.2933 -0.8497 0.0000 -1.1020 -1.3881 -4.7218 1.3939 8 H :dxx -0.0009 -0.0052 0.0005 -0.0069 -0.0050 -0.0151 -0.0183 9 H :dyy -0.0009 -0.0052 -0.0005 -0.0069 -0.0050 -0.0151 -0.0183 10 H :dzz 0.0008 0.0052 -0.0000 -0.0124 0.0017 0.0157 -0.0381 11 H :dxx 0.0037 -0.0116 -0.0041 -0.1128 -0.0060 -0.0075 -0.5077 12 H :dyy 0.0037 -0.0116 0.0041 -0.1128 -0.0060 -0.0075 -0.5077 13 H :dzz 0.0109 -0.0293 -0.0000 -0.1510 -0.1107 -0.4030 -0.5329 14 H :fxxz -0.0183 -0.0725 0.0008 -0.1774 -0.0051 -0.1311 0.1334 15 H :fyyz -0.0183 -0.0725 -0.0008 -0.1774 -0.0051 -0.1311 0.1334 16 H :fzzz -0.0159 -0.0621 0.0000 -0.1928 -0.0100 -0.1444 0.1174 17 Cl :s -0.0126 0.0066 0.0000 -0.0034 -0.0290 0.0126 -0.0035 18 Cl :s -0.2137 0.1137 0.0000 -0.0613 -0.5522 0.2513 -0.0674 19 Cl :s -0.3269 0.0656 -0.0000 -0.1973 -2.0661 1.0242 -0.1922 20 Cl :s 4.2631 -2.8338 -0.0000 1.7110 10.7469 -6.4524 1.5496 21 Cl :s -1.8571 -0.3584 0.0000 -1.0273 -11.1591 7.4584 -2.3338 22 Cl :s -11.2919 12.5220 0.0000 -3.6158 -14.2616 13.9312 -2.6832 23 Cl :pz 0.3171 0.7582 -0.0000 -0.3596 0.2817 0.0837 -0.9716 24 Cl :pz 1.4185 3.1291 -0.0000 -1.2067 0.6037 -0.1838 -3.1282 25 Cl :pz -1.7153 -3.5404 -0.0000 2.0435 -2.3303 -1.0411 5.7145 26 Cl :pz 3.2483 5.9156 0.0000 -4.1760 4.2743 -0.3662 -10.4141 27 Cl :pz -0.9516 -3.9432 0.0000 1.4078 -0.7588 -2.4375 2.2828 28 Cl :dxx 0.1163 -0.0705 -0.0682 0.0881 0.2885 -0.1441 0.0720 29 Cl :dyy 0.1163 -0.0705 0.0682 0.0881 0.2885 -0.1441 0.0720 30 Cl :dzz 0.1301 -0.0775 0.0000 -0.0671 0.2590 -0.0797 -0.0144 31 Cl :dxx 0.5681 -0.4010 -0.0527 0.2208 1.4339 -0.8862 0.1402 32 Cl :dyy 0.5681 -0.4010 0.0527 0.2208 1.4339 -0.8862 0.1402 33 Cl :dzz 0.5721 -0.3605 -0.0000 0.2588 1.4949 -0.9812 0.3203 34 Cl :dxx 1.9150 -1.7803 -0.4866 0.9759 3.4488 -2.5934 0.3298 35 Cl :dyy 1.9150 -1.7803 0.4866 0.9759 3.4488 -2.5934 0.3298 36 Cl :dzz 2.0963 -1.2836 -0.0000 0.1018 4.4120 -0.0607 0.3820 37 Cl :fxxz -0.0160 -0.0229 -0.0004 0.0181 -0.0321 -0.0211 0.0496 38 Cl :fyyz -0.0160 -0.0229 0.0004 0.0181 -0.0321 -0.0211 0.0496 39 Cl :fzzz -0.0093 -0.0074 -0.0000 0.0064 -0.0224 -0.0099 0.0311 40 Cl :fxxz -0.4238 -0.7732 0.0058 0.4993 -0.6598 -0.2572 1.4312 41 Cl :fyyz -0.4238 -0.7732 -0.0058 0.4993 -0.6598 -0.2572 1.4312 42 Cl :fzzz -0.4454 -0.8414 0.0000 0.5257 -0.7920 -0.6085 1.4797 43 Cl :g500 0.0330 -0.0170 0.0084 0.0127 0.0824 -0.0370 0.0252 44 Cl :g500 0.0660 -0.0339 -0.0000 0.0254 0.1648 -0.0741 0.0503 45 Cl :g500 0.0645 -0.0480 0.0070 0.0256 0.1438 -0.0824 0.0044 46 Cl :g500 0.0330 -0.0170 -0.0084 0.0127 0.0824 -0.0370 0.0252 47 Cl :g500 0.0645 -0.0480 -0.0070 0.0256 0.1438 -0.0824 0.0044 48 Cl :g500 0.0315 -0.0283 0.0000 0.0131 0.0742 -0.0043 0.0003 Orbital 15 28 Cl :dxx 0.4621 29 Cl :dyy -0.4621 31 Cl :dxx -0.8063 32 Cl :dyy 0.8063 34 Cl :dxx -0.5095 35 Cl :dyy 0.5095 40 Cl :fxxz 0.0168 41 Cl :fyyz -0.0168 43 Cl :g500 0.1497 45 Cl :g500 0.1507 46 Cl :g500 -0.1497 47 Cl :g500 -0.1507 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :px 0.0000 -0.0054 -0.0000 -0.4352 -0.7021 -0.0993 0.6801 2 H :px -0.0001 0.0058 -0.0012 1.5603 2.5825 0.3947 -2.5814 3 H :px -0.0001 -0.0231 0.0117 -0.9106 -1.9564 -0.2580 0.3213 4 H :dxz -0.0000 -0.0007 0.0001 -0.0024 0.0091 -0.0004 0.0170 5 H :dxz -0.0000 -0.0036 -0.0025 0.0043 -0.0604 -0.0058 -0.1155 6 H :fxxx -0.0000 -0.0013 -0.0008 -0.1621 -0.2615 -0.0356 0.2594 7 H :fxyy -0.0000 -0.0013 -0.0008 -0.1621 -0.2615 -0.0356 0.2594 8 H :fxzz 0.0000 -0.0018 0.0040 -0.1648 -0.2658 -0.0517 0.2717 9 Cl :px -1.0003 0.0077 -1.2338 -0.0073 0.0107 3.3026 0.1995 10 Cl :px 0.0024 -0.9473 -4.7402 0.0200 0.1122 10.6030 0.6963 11 Cl :px 0.0017 -0.0261 5.3681 0.0423 0.1426 -15.9623 -0.7655 12 Cl :px 0.0004 0.0237 -8.5191 -0.0472 -0.4337 26.3734 0.9647 13 Cl :px -0.0002 -0.0334 3.2877 0.3072 0.5517 -4.8444 -0.3062 14 Cl :dxz 0.0029 0.0049 0.0045 0.1324 -0.1093 -0.0334 0.7414 15 Cl :dxz -0.0081 -0.0033 -0.0243 -0.0050 -0.0670 0.0686 -1.3121 16 Cl :dxz 0.0001 0.0086 -0.0321 0.5187 -1.1956 -0.0771 -0.9870 17 Cl :fxxx -0.0002 0.0008 0.0173 0.0025 0.0069 -0.0673 -0.0030 18 Cl :fxyy -0.0002 0.0008 0.0173 0.0025 0.0069 -0.0673 -0.0030 19 Cl :fxzz -0.0005 -0.0009 0.0147 -0.0100 -0.0123 -0.0677 0.0121 20 Cl :fxxx -0.0002 -0.0031 1.1478 0.0055 0.0570 -3.6204 -0.0906 21 Cl :fxyy -0.0002 -0.0031 1.1478 0.0055 0.0570 -3.6204 -0.0906 22 Cl :fxzz -0.0000 -0.0076 1.1491 0.0193 0.1081 -3.6262 -0.3181 23 Cl :g500 0.0008 0.0007 0.0036 0.0002 0.0159 -0.0092 0.2489 24 Cl :g500 0.0008 0.0007 0.0036 0.0002 0.0159 -0.0092 0.2489 25 Cl :g500 0.0008 0.0009 0.0044 0.0067 0.0101 -0.0125 0.2391 Orbital 8 9 10 11 12 1 H :px 0.0000 -0.6567 -2.1552 -0.2522 0.0779 2 H :px -0.0000 2.5318 8.2208 0.9709 -0.3525 3 H :px 0.0000 -1.5446 -1.5190 -0.2871 -1.3717 4 H :dxz -0.0000 0.0079 0.0211 0.0060 0.1604 5 H :dxz 0.0000 -0.1470 -0.1169 -0.0296 -1.7337 6 H :fxxx -0.0008 -0.2451 -0.8176 -0.0945 0.0260 7 H :fxyy 0.0024 -0.2451 -0.8176 -0.0945 0.0260 8 H :fxzz 0.0000 -0.2758 -0.7978 -0.0969 0.0178 9 Cl :px -0.0000 0.1810 -0.2886 0.9872 0.0950 10 Cl :px -0.0000 0.5363 -1.0760 4.6014 0.3198 11 Cl :px 0.0000 -0.5648 1.7723 -11.3602 0.1679 12 Cl :px 0.0000 0.4870 -3.5615 30.8052 -0.9061 13 Cl :px 0.0000 0.1619 0.7128 -2.6715 0.1147 14 Cl :dxz -0.0000 0.5023 0.2186 0.0419 -0.3360 15 Cl :dxz 0.0000 -0.7805 -0.3034 -0.0717 0.5561 16 Cl :dxz 0.0000 -1.2054 -0.1040 -0.0960 -1.0809 17 Cl :fxxx 0.0216 0.0158 0.0062 -0.1849 0.0262 18 Cl :fxyy -0.0649 0.0158 0.0062 -0.1849 0.0262 19 Cl :fxzz -0.0000 -0.0504 0.0560 -0.1770 -0.0762 20 Cl :fxxx -0.2167 -0.2162 0.5920 -4.1953 0.0527 21 Cl :fxyy 0.6501 -0.2162 0.5920 -4.1953 0.0527 22 Cl :fxzz -0.0000 0.6393 0.0643 -4.1859 0.9753 23 Cl :g500 0.0008 0.1624 0.0568 0.0136 -0.0851 24 Cl :g500 -0.0024 0.1624 0.0568 0.0136 -0.0851 25 Cl :g500 -0.0000 0.1476 0.0475 0.0106 -0.0807 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :py 0.0000 -0.0054 -0.0000 -0.4352 -0.7021 -0.0993 0.6801 2 H :py -0.0001 0.0058 -0.0012 1.5603 2.5825 0.3947 -2.5814 3 H :py -0.0001 -0.0231 0.0117 -0.9106 -1.9564 -0.2580 0.3213 4 H :dyz -0.0000 -0.0007 0.0001 -0.0024 0.0091 -0.0004 0.0170 5 H :dyz -0.0000 -0.0036 -0.0025 0.0043 -0.0604 -0.0058 -0.1155 6 H :fxxy -0.0000 -0.0013 -0.0008 -0.1621 -0.2615 -0.0356 0.2594 7 H :fyyy -0.0000 -0.0013 -0.0008 -0.1621 -0.2615 -0.0356 0.2594 8 H :fyzz 0.0000 -0.0018 0.0040 -0.1648 -0.2658 -0.0517 0.2717 9 Cl :py -1.0003 0.0077 -1.2338 -0.0073 0.0107 3.3026 0.1995 10 Cl :py 0.0024 -0.9473 -4.7402 0.0200 0.1122 10.6030 0.6963 11 Cl :py 0.0017 -0.0261 5.3681 0.0423 0.1426 -15.9623 -0.7655 12 Cl :py 0.0004 0.0237 -8.5191 -0.0472 -0.4337 26.3734 0.9647 13 Cl :py -0.0002 -0.0334 3.2877 0.3072 0.5517 -4.8444 -0.3062 14 Cl :dyz 0.0029 0.0049 0.0045 0.1324 -0.1093 -0.0334 0.7414 15 Cl :dyz -0.0081 -0.0033 -0.0243 -0.0050 -0.0670 0.0686 -1.3121 16 Cl :dyz 0.0001 0.0086 -0.0321 0.5187 -1.1956 -0.0771 -0.9870 17 Cl :fxxy -0.0002 0.0008 0.0173 0.0025 0.0069 -0.0673 -0.0030 18 Cl :fyyy -0.0002 0.0008 0.0173 0.0025 0.0069 -0.0673 -0.0030 19 Cl :fyzz -0.0005 -0.0009 0.0147 -0.0100 -0.0123 -0.0677 0.0121 20 Cl :fxxy -0.0002 -0.0031 1.1478 0.0055 0.0570 -3.6204 -0.0906 21 Cl :fyyy -0.0002 -0.0031 1.1478 0.0055 0.0570 -3.6204 -0.0906 22 Cl :fyzz -0.0000 -0.0076 1.1491 0.0193 0.1081 -3.6262 -0.3181 23 Cl :g500 0.0008 0.0007 0.0036 0.0002 0.0159 -0.0092 0.2489 24 Cl :g500 0.0008 0.0007 0.0036 0.0002 0.0159 -0.0092 0.2489 25 Cl :g500 0.0008 0.0009 0.0044 0.0067 0.0101 -0.0125 0.2391 Orbital 8 9 10 11 12 1 H :py 0.0000 -0.6567 -2.1552 -0.2522 0.0779 2 H :py -0.0000 2.5318 8.2208 0.9709 -0.3525 3 H :py 0.0000 -1.5446 -1.5190 -0.2871 -1.3717 4 H :dyz -0.0000 0.0079 0.0211 0.0060 0.1604 5 H :dyz 0.0000 -0.1470 -0.1169 -0.0296 -1.7337 6 H :fxxy 0.0024 -0.2451 -0.8176 -0.0945 0.0260 7 H :fyyy -0.0008 -0.2451 -0.8176 -0.0945 0.0260 8 H :fyzz 0.0000 -0.2758 -0.7978 -0.0969 0.0178 9 Cl :py -0.0000 0.1810 -0.2886 0.9872 0.0950 10 Cl :py -0.0000 0.5363 -1.0760 4.6014 0.3198 11 Cl :py 0.0000 -0.5648 1.7723 -11.3602 0.1679 12 Cl :py 0.0000 0.4870 -3.5615 30.8052 -0.9061 13 Cl :py 0.0000 0.1619 0.7128 -2.6715 0.1147 14 Cl :dyz -0.0000 0.5023 0.2186 0.0419 -0.3360 15 Cl :dyz 0.0000 -0.7805 -0.3034 -0.0717 0.5561 16 Cl :dyz 0.0000 -1.2054 -0.1040 -0.0960 -1.0809 17 Cl :fxxy -0.0649 0.0158 0.0062 -0.1849 0.0262 18 Cl :fyyy 0.0216 0.0158 0.0062 -0.1849 0.0262 19 Cl :fyzz -0.0000 -0.0504 0.0560 -0.1770 -0.0762 20 Cl :fxxy 0.6501 -0.2162 0.5920 -4.1953 0.0527 21 Cl :fyyy -0.2167 -0.2162 0.5920 -4.1953 0.0527 22 Cl :fyzz -0.0000 0.6393 0.0643 -4.1859 0.9753 23 Cl :g500 -0.0024 0.1624 0.0568 0.0136 -0.0851 24 Cl :g500 0.0008 0.1624 0.0568 0.0136 -0.0851 25 Cl :g500 -0.0000 0.1476 0.0475 0.0106 -0.0807 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :dxy -0.0010 -0.0032 0.0351 -0.1394 -0.0000 0.0333 0.0248 2 H :dxy 0.0083 0.0103 -0.2339 1.1256 0.0000 -0.1995 -0.2156 3 H :fxyz -0.0015 -0.0065 0.0139 -0.0066 0.0000 0.1268 0.0962 4 Cl :dxy 0.1363 -0.9241 -0.0332 0.0150 0.0000 -0.3010 0.2390 5 Cl :dxy 0.1054 1.6126 0.0743 -0.0326 -0.0000 -1.7756 1.7162 6 Cl :dxy 0.9731 1.0190 0.1019 -0.2668 0.0000 -0.4084 0.4636 7 Cl :fxyz 0.0007 0.0080 -0.0944 -0.0364 0.0000 -0.2403 -0.2876 8 Cl :fxyz -0.0116 -0.0336 0.9613 0.5858 -0.0000 0.0814 0.0937 9 Cl :g500 -0.0168 -0.2993 -0.0138 0.0040 -0.2887 0.2420 -0.3719 10 Cl :g500 -0.0168 -0.2993 -0.0138 0.0040 0.2887 0.2420 -0.3719 11 Cl :g500 -0.0139 -0.3013 -0.0150 0.0527 0.0000 0.7085 0.1549 Orbital 8 9 10 1 H :dxy 0.0062 0.0983 -1.2413 2 H :dxy -0.2391 0.1785 0.7167 3 H :fxyz -0.0026 1.0470 0.1507 4 Cl :dxy 0.0099 0.0818 -0.2553 5 Cl :dxy 0.0019 -0.0529 0.8936 6 Cl :dxy 0.0600 -0.0182 -0.1199 7 Cl :fxyz 1.2181 0.0442 -0.0508 8 Cl :fxyz -0.7589 0.2202 0.1782 9 Cl :g500 -0.0404 0.0346 -0.0784 10 Cl :g500 -0.0404 0.0346 -0.0784 11 Cl :g500 0.2201 -0.3026 -0.1568 Total CPU time used in SIRIUS : 1.51 seconds Total wall time used in SIRIUS : 0.42 seconds Date and time (Linux) : Wed Jan 22 18:38:20 2020 Host name : nazare086.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -104.8531 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5762 Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0432 Freezing HF-orbital 49 of symmetry 2 and with orbital energy -8.0417 Freezing HF-orbital 74 of symmetry 3 and with orbital energy -8.0417 In total frozen-core per symmetry-class: 3 1 1 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 132 Number of t2 amplitudes : 21224 Total number of amplitudes in ccsd : 21356 Iter. 1: Coupled cluster MP2 energy : -460.3302075156180990 Iter. 1: Coupled cluster CC2 energy : -460.3301772026354683 Iter. 2: Coupled cluster CC2 energy : -460.3308787530247628 Iter. 3: Coupled cluster CC2 energy : -460.3309623651592801 Iter. 4: Coupled cluster CC2 energy : -460.3309552985349455 Iter. 5: Coupled cluster CC2 energy : -460.3309545972656451 Iter. 6: Coupled cluster CC2 energy : -460.3309548090364842 Iter. 7: Coupled cluster CC2 energy : -460.3309547348039246 Iter. 8: Coupled cluster CC2 energy : -460.3309547353756557 CC2 energy converged to within 0.10D-07 is -460.330954735376 Final 2-norm of the CC vector function: 1.14416327D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.1048825613 Total MP2 energy: -460.3302075156 Total CC2 energy: -460.3309547354 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21356 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 44 Start vector guessed from diagonal ... selected element no. 87 Start vector guessed from diagonal ... selected element no.110 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4336850519 11.8011705735 2 0.5091773394 13.8554202131 3 0.5526971963 15.0396557603 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.897269683469460 @@ 1 2 -459.821777395988136 @@ 1 3 -459.778257539076264 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9123 % Double Excitation Contribution : 3.0877 % ||T1||/||T2|| : 5.6024 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.919860 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | 0.042687 | | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.044092 | | 2 1 2 1 | 2 1 1 1 | 88 1 | 3829 | 0.037176 | | 3 1 3 1 | 2 1 1 1 | 111 1 | 6106 | 0.037176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9234 Printed all single excitations greater than 0.196888 Printed all double excitations greater than 0.035143 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3214 % Double Excitation Contribution : 2.6786 % ||T1||/||T2|| : 6.0277 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.684242 | | 3 3 | 1 1 | 110 | | -0.684242 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.047351 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.047351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.197303 Printed all double excitations greater than 0.032733 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3822 % Double Excitation Contribution : 3.6178 % ||T1||/||T2|| : 5.1615 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.258339 | | 1 1 | 2 2 | 45 | | 0.312676 | | 1 1 | 3 2 | 46 | | 0.454696 | | 2 2 | 1 1 | 87 | | 0.509994 | | 3 3 | 1 1 | 110 | | 0.509994 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | 0.041620 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.041620 | | 3 2 3 2 | 1 1 1 1 | 110 87 | 6082 | 0.057945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9478 Printed all single excitations greater than 0.196349 Printed all double excitations greater than 0.038041 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 42580 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 44 Start vector guessed from diagonal ... selected element no. 87 Start vector guessed from diagonal ... selected element no.110 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3321099031 9.0371701731 2 0.4750372080 12.9264199807 3 0.4953517361 13.4792064101 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.998844832277257 @@ 1 2 -459.855917527385088 @@ 1 3 -459.835602999275068 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3832 % Double Excitation Contribution (+/-): 0.1726 % / 0.4442 % ||T1||/||T2|| : 12.6938 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.864603 | | 1 1 | 2 2 | 45 | | -0.363096 | | 1 1 | 4 2 | 47 | | -0.280172 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | 0.017103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.199382 Printed all double excitations greater than 0.015707 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2879 % Double Excitation Contribution (+/-): 0.2776 % / 0.4345 % ||T1||/||T2|| : 11.8081 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.662163 | | 3 3 | 1 1 | 110 | | 0.662163 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.028531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9369 Printed all single excitations greater than 0.199287 Printed all double excitations greater than 0.016877 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1331 % Double Excitation Contribution (+/-): 0.2303 % / 0.6366 % ||T1||/||T2|| : 10.6938 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | -0.673921 | | 3 3 | 1 1 | 110 | | 0.673921 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | -0.035103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.199131 Printed all double excitations greater than 0.018621 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 47 Start vector guessed from diagonal ... selected element no. 48 Start vector guessed from diagonal ... selected element no. 49 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2699724919 7.3463252037 2 0.4280073761 11.6466731547 3 0.4736165183 12.8877610483 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.060982243458966 @@ 2 2 -459.902947359315704 @@ 2 3 -459.857338217053098 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3921 % Double Excitation Contribution : 3.6079 % ||T1||/||T2|| : 5.1689 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.922582 | | 1 2 | 2 1 | 48 | | -0.242065 | | 1 2 | 4 1 | 50 | | -0.208820 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | 0.064712 | | 2 1 1 1 | 19 19 1 2 | 19 62 | 6119 | -0.039610 | | 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.049482 | | 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | 0.040196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.196359 Printed all double excitations greater than 0.037989 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4194 % Double Excitation Contribution : 3.5806 % ||T1||/||T2|| : 5.1893 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.246929 | | 1 2 | 2 1 | 48 | | 0.802455 | | 1 2 | 3 1 | 49 | | 0.484858 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.039763 | | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.038242 | | 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | 0.045483 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.058888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.196387 Printed all double excitations greater than 0.037845 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6450 % Double Excitation Contribution : 3.3550 % ||T1||/||T2|| : 5.3671 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | -0.486025 | | 1 2 | 3 1 | 49 | | 0.844625 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.066022 | | 2 1 1 1 | 23 22 2 2 | 46 65 | 6446 | 0.048359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.196616 Printed all double excitations greater than 0.036633 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 47 Start vector guessed from diagonal ... selected element no. 48 Start vector guessed from diagonal ... selected element no. 49 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2477829941 6.7425182543 2 0.4079284371 11.1002974318 3 0.4646271183 12.6431470305 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.083171741234594 @@ 2 2 -459.923026298286402 @@ 2 3 -459.866327617073466 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0416 % Double Excitation Contribution (+/-): 0.2233 % / 0.7351 % ||T1||/||T2|| : 10.1657 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.910359 | | 1 2 | 2 1 | 48 | | -0.298405 | | 1 2 | 4 1 | 50 | | -0.239222 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | -0.027188 | | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.025160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.199039 Printed all double excitations greater than 0.019580 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9985 % Double Excitation Contribution (+/-): 0.2846 % / 0.7170 % ||T1||/||T2|| : 9.9421 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.288695 | | 1 2 | 2 1 | 48 | | 0.764733 | | 1 2 | 3 1 | 49 | | 0.534901 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | 0.020815 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | -0.020368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.198996 Printed all double excitations greater than 0.020015 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9393 % Double Excitation Contribution (+/-): 0.2981 % / 0.7626 % ||T1||/||T2|| : 9.6582 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | -0.526925 | | 1 2 | 3 1 | 49 | | 0.825635 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | -0.025446 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | -0.023447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.198937 Printed all double excitations greater than 0.020598 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 58 Start vector guessed from diagonal ... selected element no. 59 Start vector guessed from diagonal ... selected element no. 60 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2699724919 7.3463252037 2 0.4280073761 11.6466731547 3 0.4736165183 12.8877610483 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.060982243458966 @@ 3 2 -459.902947359315760 @@ 3 3 -459.857338217053154 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3921 % Double Excitation Contribution : 3.6079 % ||T1||/||T2|| : 5.1689 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.922582 | | 1 3 | 2 1 | 59 | | -0.242065 | | 1 3 | 4 1 | 61 | | -0.208820 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | 0.040196 | | 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.049482 | | 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | 0.064712 | | 1 1 3 1 | 14 33 1 2 | 71 76 | 7571 | -0.039610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.196359 Printed all double excitations greater than 0.037989 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4194 % Double Excitation Contribution : 3.5806 % ||T1||/||T2|| : 5.1893 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.246929 | | 1 3 | 2 1 | 59 | | 0.802455 | | 1 3 | 3 1 | 60 | | 0.484858 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.039763 | | 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | 0.045483 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.058888 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.038242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.196387 Printed all double excitations greater than 0.037845 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6450 % Double Excitation Contribution : 3.3550 % ||T1||/||T2|| : 5.3671 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | -0.486025 | | 1 3 | 3 1 | 60 | | 0.844625 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 18 36 1 2 | 75 79 | 7875 | 0.048359 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.066022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.196616 Printed all double excitations greater than 0.036633 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 58 Start vector guessed from diagonal ... selected element no. 59 Start vector guessed from diagonal ... selected element no. 60 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2477829941 6.7425182543 2 0.4079284371 11.1002974318 3 0.4646271183 12.6431470305 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.083171741234594 @@ 3 2 -459.923026298286402 @@ 3 3 -459.866327617073466 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0416 % Double Excitation Contribution (+/-): 0.2233 % / 0.7351 % ||T1||/||T2|| : 10.1657 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.910359 | | 1 3 | 2 1 | 59 | | -0.298405 | | 1 3 | 4 1 | 61 | | -0.239222 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.025160 | | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | -0.027188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.199039 Printed all double excitations greater than 0.019580 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9985 % Double Excitation Contribution (+/-): 0.2846 % / 0.7170 % ||T1||/||T2|| : 9.9421 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.288695 | | 1 3 | 2 1 | 59 | | 0.764733 | | 1 3 | 3 1 | 60 | | 0.534901 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | 0.020815 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | -0.020368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.198996 Printed all double excitations greater than 0.020015 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9393 % Double Excitation Contribution (+/-): 0.2981 % / 0.7626 % ||T1||/||T2|| : 9.6582 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | -0.526925 | | 1 3 | 3 1 | 60 | | 0.825635 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | -0.023447 | | 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | -0.025446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.198937 Printed all double excitations greater than 0.020598 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 19044 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5091772512 13.8554178143 2 0.5119812849 13.9317194530 3 0.5515361979 15.0080633871 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.821777484142160 @@ 4 2 -459.818973450428587 @@ 4 3 -459.779418537461936 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8260 % Double Excitation Contribution : 3.1740 % ||T1||/||T2|| : 5.5232 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.682497 | | 3 2 | 1 1 | 23 | | 0.682499 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.044061 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.050400 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.044061 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.050400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.196800 Printed all double excitations greater than 0.035631 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9797 % Double Excitation Contribution : 3.0203 % ||T1||/||T2|| : 5.6665 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.676878 | | 3 2 | 1 1 | 23 | | 0.676879 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.041396 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.041396 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.041396 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.041396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.196957 Printed all double excitations greater than 0.034758 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1561 % Double Excitation Contribution : 2.8439 % ||T1||/||T2|| : 5.8449 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.673281 | | 3 2 | 2 1 | 24 | | -0.673291 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.008297 | | 3 2 1 1 | 2 1 2 1 | 25 1 | 25 | -0.007108 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 101 | -0.008297 | | 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | -0.010335 | | 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | -0.008813 | | 3 2 1 1 | 1 2 1 2 | 1 25 | 2401 | 0.007108 | | 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | 0.010334 | | 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | 0.008813 | | 4 2 2 1 | 1 2 1 1 | 47 2 | 147 | -0.009281 | | 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | 0.012542 | | 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | 0.027973 | | 4 2 2 1 | 6 2 1 1 | 52 2 | 152 | -0.010833 | | 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | -0.012185 | | 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | -0.007467 | | 4 2 2 1 | 9 2 1 2 | 55 25 | 2455 | 0.006870 | | 4 2 2 1 | 1 3 1 2 | 47 26 | 2547 | -0.007289 | | 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | -0.027973 | | 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | 0.012185 | | 1 2 3 1 | 1 2 1 2 | 58 25 | 2458 | 0.015141 | | 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | 0.007467 | | 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | 0.015141 | | 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | 0.027972 | | 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | -0.007467 | | 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | -0.012185 | | 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | -0.015141 | | 3 1 1 2 | 2 12 1 1 | 2 58 | 5702 | 0.009281 | | 3 1 1 2 | 3 12 2 1 | 26 58 | 5726 | 0.007289 | | 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | -0.012542 | | 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | 0.027972 | | 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | -0.007467 | | 3 1 1 2 | 2 17 1 1 | 2 63 | 6202 | 0.010833 | | 3 1 1 2 | 2 20 2 1 | 25 66 | 6525 | -0.006870 | | 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | -0.012185 | | 3 1 1 2 | 2 23 2 1 | 25 69 | 6825 | 0.015141 | | 4 1 2 2 | 1 1 1 1 | 47 47 | 4647 | 0.012234 | | 4 1 2 2 | 2 1 1 1 | 48 47 | 4648 | -0.007225 | | 4 1 2 2 | 9 1 1 1 | 55 47 | 4655 | 0.010789 | | 4 1 2 2 | 5 12 1 1 | 51 58 | 5751 | 0.012233 | | 4 1 2 2 | 5 13 1 1 | 51 59 | 5851 | -0.007224 | | 4 1 2 2 | 1 16 1 1 | 47 62 | 6147 | 0.012233 | | 4 1 2 2 | 2 16 1 1 | 48 62 | 6148 | -0.007224 | | 4 1 2 2 | 9 16 1 1 | 55 62 | 6155 | 0.010789 | | 4 1 2 2 | 5 20 1 1 | 51 66 | 6551 | 0.010789 | | 4 1 2 2 | 5 23 1 1 | 51 69 | 6851 | -0.007225 | | 1 1 3 2 | 35 1 1 1 | 92 47 | 4692 | 0.007225 | | 1 1 3 2 | 33 3 1 1 | 90 49 | 4890 | -0.007225 | | 1 1 3 2 | 33 12 1 1 | 90 58 | 5790 | -0.012233 | | 1 1 3 2 | 33 13 1 1 | 90 59 | 5890 | 0.007224 | | 1 1 3 2 | 1 16 1 1 | 58 62 | 6158 | 0.007225 | | 1 1 3 2 | 33 20 1 1 | 90 66 | 6590 | -0.010788 | | 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | 0.014684 | | 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | -0.007610 | | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.010898 | | 4 1 1 1 | 9 3 2 2 | 20 46 | 13080 | -0.020940 | | 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | 0.009320 | | 4 1 1 1 | 11 3 2 2 | 22 46 | 13082 | 0.014081 | | 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | -0.007665 | | 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | -0.019825 | | 4 1 1 1 | 8 4 2 2 | 19 47 | 13147 | 0.009879 | | 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.012287 | | 4 1 1 1 | 5 5 2 2 | 16 48 | 13212 | -0.018661 | | 4 1 1 1 | 6 5 2 2 | 17 48 | 13213 | 0.011833 | | 4 1 1 1 | 7 5 2 2 | 18 48 | 13214 | 0.006905 | | 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | 0.011395 | | 4 1 1 1 | 3 6 2 2 | 14 49 | 13278 | -0.007666 | | 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | 0.012665 | | 4 1 1 1 | 9 9 1 2 | 9 52 | 13477 | 0.008030 | | 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | 0.008757 | | 4 1 1 1 | 7 10 1 2 | 7 53 | 13543 | 0.008444 | | 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | 0.011820 | | 4 1 1 1 | 1 13 1 2 | 1 56 | 13741 | -0.008105 | | 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | -0.014684 | | 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | 0.007611 | | 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | -0.008639 | | 3 1 2 1 | 4 1 1 2 | 26 44 | 12950 | 0.007242 | | 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | -0.012288 | | 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | 0.016517 | | 3 1 2 1 | 4 3 1 2 | 26 46 | 13086 | -0.009006 | | 3 1 2 1 | 5 3 1 2 | 27 46 | 13087 | -0.009075 | | 3 1 2 1 | 9 3 1 2 | 31 46 | 13091 | 0.008639 | | 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | 0.011820 | | 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | 0.008640 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.010898 | | 2 1 3 1 | 1 2 1 2 | 46 45 | 13038 | 0.009050 | | 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | 0.008856 | | 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | 0.014684 | | 2 1 3 1 | 6 2 1 2 | 51 45 | 13043 | 0.006868 | | 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | -0.007610 | | 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | -0.028996 | | 2 1 3 1 | 19 3 1 2 | 64 46 | 13124 | 0.009879 | | 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | 0.006813 | | 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.014390 | | 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | -0.011820 | | 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | 0.008260 | | 2 1 3 1 | 6 9 1 2 | 51 52 | 13519 | 0.007137 | | 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | -0.011820 | | 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | -0.009583 | | 4 2 1 2 | 2 3 1 1 | 2 89 | 15986 | -0.007242 | | 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | 0.012288 | | 4 2 1 2 | 11 4 2 1 | 22 90 | 16074 | -0.009049 | | 4 2 1 2 | 2 5 1 1 | 2 91 | 16122 | 0.009005 | | 4 2 1 2 | 3 5 1 1 | 3 91 | 16123 | 0.009074 | | 4 2 1 2 | 7 5 1 1 | 7 91 | 16127 | 0.008639 | | 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | 0.009582 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.010898 | | 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | -0.008855 | | 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | 0.014684 | | 3 2 2 2 | 5 4 1 1 | 27 90 | 16079 | -0.006868 | | 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | -0.007610 | | 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | 0.019824 | | 3 2 2 2 | 18 5 1 1 | 40 91 | 16160 | -0.009879 | | 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.012286 | | 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | -0.011820 | | 3 2 2 2 | 13 7 1 1 | 35 93 | 16291 | 0.007665 | | 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | -0.012665 | | 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | -0.008756 | | 3 2 2 2 | 6 11 1 1 | 28 97 | 16556 | -0.008444 | | 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | -0.011820 | | 3 2 2 2 | 23 14 1 1 | 45 100 | 16777 | 0.008105 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.010898 | | 2 2 3 2 | 19 4 1 1 | 64 90 | 16116 | 0.020939 | | 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | -0.009321 | | 2 2 3 2 | 21 4 1 1 | 66 90 | 16118 | -0.014082 | | 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | -0.016517 | | 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | 0.028995 | | 2 2 3 2 | 18 5 1 1 | 63 91 | 16183 | -0.009879 | | 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | -0.006812 | | 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.014389 | | 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | 0.011820 | | 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | 0.007665 | | 2 2 3 2 | 15 6 1 1 | 60 92 | 16248 | 0.018661 | | 2 2 3 2 | 16 6 1 1 | 61 92 | 16249 | -0.011833 | | 2 2 3 2 | 17 6 1 1 | 62 92 | 16250 | -0.006905 | | 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | -0.011395 | | 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | -0.008260 | | 2 2 3 2 | 8 10 1 1 | 53 96 | 16513 | -0.008030 | | 2 2 3 2 | 5 11 1 1 | 50 97 | 16578 | -0.007136 | | 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | 0.011820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.197136 Printed all double excitations greater than 0.006746 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 38020 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4953511972 13.4791917462 2 0.5132671890 13.9667106833 3 0.5285249323 14.3818949983 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.835603538164719 @@ 4 2 -459.817687546336231 @@ 4 3 -459.802429803042628 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1331 % Double Excitation Contribution (+/-): 0.2303 % / 0.6366 % ||T1||/||T2|| : 10.6936 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.673920 | | 3 2 | 1 1 | 23 | | 0.673922 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.019095 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.019097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.199131 Printed all double excitations greater than 0.018621 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0010 % Double Excitation Contribution (+/-): 0.2429 % / 0.7561 % ||T1||/||T2|| : 9.9551 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.685678 | | 3 2 | 1 1 | 23 | | 0.685679 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.024209 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.024209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.198999 Printed all double excitations greater than 0.019990 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2455 % Double Excitation Contribution (+/-): 0.1926 % / 0.5619 % ||T1||/||T2|| : 11.4690 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.666641 | | 3 2 | 2 1 | 24 | | 0.666622 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003965 | | 3 2 1 1 | 2 1 2 1 | 25 1 | (-) 25 | -0.003919 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | -0.003965 | | 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.005014 | | 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | -0.004254 | | 3 2 1 1 | 1 2 1 2 | 1 25 | (-) 2401 | 0.003918 | | 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.005015 | | 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | 0.004254 | | 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | 0.004300 | | 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | 0.008341 | | 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | -0.004956 | | 4 2 2 1 | 1 2 1 2 | 47 25 | (-) 2447 | -0.003618 | | 4 2 2 1 | 9 2 1 2 | 55 25 | (-) 2455 | -0.004825 | | 4 2 2 1 | 1 3 1 2 | 47 26 | (-) 2547 | 0.003635 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | 0.005674 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | -0.012959 | | 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | 0.005889 | | 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | 0.006860 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | 0.005675 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | 0.012960 | | 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | -0.005889 | | 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | -0.006859 | | 3 1 1 2 | 2 12 2 1 | 25 58 | (-) 5725 | 0.003618 | | 3 1 1 2 | 3 12 2 1 | 26 58 | (-) 5726 | -0.003635 | | 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | -0.004300 | | 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | 0.008342 | | 3 1 1 2 | 2 20 2 1 | 25 66 | (-) 6525 | 0.004826 | | 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | -0.004956 | | 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | 0.004540 | | 4 1 2 2 | 5 12 1 1 | 51 58 | (-) 5751 | -0.006482 | | 4 1 2 2 | 5 13 1 1 | 51 59 | (-) 5851 | 0.003535 | | 4 1 2 2 | 5 15 1 1 | 51 61 | (-) 6051 | 0.003647 | | 4 1 2 2 | 1 16 1 1 | 47 62 | (+) 6147 | -0.005919 | | 4 1 2 2 | 1 16 1 1 | 47 62 | (-) 6147 | -0.006483 | | 4 1 2 2 | 2 16 1 1 | 48 62 | (+) 6148 | 0.003562 | | 4 1 2 2 | 2 16 1 1 | 48 62 | (-) 6148 | 0.003536 | | 4 1 2 2 | 4 16 1 1 | 50 62 | (-) 6150 | 0.003645 | | 4 1 2 2 | 9 16 1 1 | 55 62 | (-) 6155 | -0.005313 | | 4 1 2 2 | 5 20 1 1 | 51 66 | (+) 6551 | 0.005862 | | 4 1 2 2 | 5 20 1 1 | 51 66 | (-) 6551 | -0.005313 | | 4 1 2 2 | 2 23 1 1 | 48 69 | (+) 6848 | -0.004433 | | 4 1 2 2 | 5 23 1 1 | 51 69 | (-) 6851 | 0.003571 | | 4 1 2 2 | 6 23 1 1 | 52 69 | (+) 6852 | 0.003520 | | 1 1 3 2 | 1 1 1 1 | 58 47 | (-) 4658 | -0.004736 | | 1 1 3 2 | 1 16 1 1 | 58 62 | (-) 6158 | -0.003570 | | 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | 0.004541 | | 1 1 3 2 | 33 23 1 1 | 90 69 | (-) 6890 | -0.004737 | | 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | -0.005191 | | 4 1 1 1 | 9 3 2 2 | 20 46 | (+) 13080 | 0.011125 | | 4 1 1 1 | 9 3 2 2 | 20 46 | (-) 13080 | -0.009568 | | 4 1 1 1 | 10 3 2 2 | 21 46 | (+) 13081 | -0.006460 | | 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | 0.004230 | | 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | -0.004526 | | 4 1 1 1 | 11 3 2 2 | 22 46 | (-) 13082 | 0.006688 | | 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | -0.009535 | | 4 1 1 1 | 8 4 2 2 | 19 47 | (-) 13147 | 0.004019 | | 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | 0.003803 | | 4 1 1 1 | 10 4 2 2 | 21 47 | (+) 13149 | 0.004130 | | 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.005919 | | 4 1 1 1 | 5 5 2 2 | 16 48 | (+) 13212 | 0.005039 | | 4 1 1 1 | 5 5 2 2 | 16 48 | (-) 13212 | -0.008514 | | 4 1 1 1 | 6 5 2 2 | 17 48 | (+) 13213 | -0.003504 | | 4 1 1 1 | 6 5 2 2 | 17 48 | (-) 13213 | 0.005416 | | 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | 0.005208 | | 4 1 1 1 | 3 6 2 2 | 14 49 | (-) 13278 | -0.003800 | | 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | 0.004736 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (+) 13477 | -0.003848 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | 0.004030 | | 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | 0.004135 | | 4 1 1 1 | 7 10 1 2 | 7 53 | (-) 13543 | 0.003612 | | 4 1 1 1 | 1 13 1 2 | 1 56 | (-) 13741 | -0.003918 | | 3 1 2 1 | 4 1 1 2 | 26 44 | (-) 12950 | 0.004049 | | 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | -0.007243 | | 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | -0.005840 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | -0.007548 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | 0.007696 | | 3 1 2 1 | 4 3 1 2 | 26 46 | (+) 13086 | 0.003684 | | 3 1 2 1 | 4 3 1 2 | 26 46 | (-) 13086 | -0.004374 | | 3 1 2 1 | 5 3 1 2 | 27 46 | (+) 13087 | 0.003513 | | 3 1 2 1 | 5 3 1 2 | 27 46 | (-) 13087 | -0.004346 | | 3 1 2 1 | 9 3 1 2 | 31 46 | (-) 13091 | 0.004226 | | 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.005814 | | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.005809 | | 2 1 3 1 | 1 2 1 2 | 46 45 | (-) 13038 | 0.004354 | | 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | 0.004188 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | 0.006251 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | 0.007196 | | 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | -0.003751 | | 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | -0.013741 | | 2 1 3 1 | 19 3 1 2 | 64 46 | (-) 13124 | 0.003806 | | 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.006430 | | 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.004179 | | 2 1 3 1 | 15 5 1 2 | 60 48 | (-) 13256 | 0.003735 | | 4 2 1 2 | 2 3 1 1 | 2 89 | (-) 15986 | 0.004050 | | 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | -0.005839 | | 4 2 1 2 | 11 4 2 1 | 22 90 | (-) 16074 | 0.004354 | | 4 2 1 2 | 2 5 1 1 | 2 91 | (+) 16122 | 0.003684 | | 4 2 1 2 | 2 5 1 1 | 2 91 | (-) 16122 | -0.004374 | | 4 2 1 2 | 3 5 1 1 | 3 91 | (+) 16123 | 0.003514 | | 4 2 1 2 | 3 5 1 1 | 3 91 | (-) 16123 | -0.004347 | | 4 2 1 2 | 7 5 1 1 | 7 91 | (-) 16127 | -0.004226 | | 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | -0.005186 | | 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | 0.004188 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | -0.006252 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | -0.007196 | | 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | 0.003751 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | 0.007243 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | -0.009536 | | 3 2 2 2 | 18 5 1 1 | 40 91 | (-) 16160 | 0.004019 | | 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.005920 | | 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.005814 | | 3 2 2 2 | 13 7 1 1 | 35 93 | (-) 16291 | -0.003800 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | -0.003802 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | 0.004735 | | 3 2 2 2 | 10 9 1 1 | 32 95 | (+) 16424 | -0.004130 | | 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | 0.004136 | | 3 2 2 2 | 6 11 1 1 | 28 97 | (-) 16556 | 0.003611 | | 3 2 2 2 | 23 14 1 1 | 45 100 | (-) 16777 | -0.003919 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.005801 | | 2 2 3 2 | 19 4 1 1 | 64 90 | (+) 16116 | 0.011127 | | 2 2 3 2 | 19 4 1 1 | 64 90 | (-) 16116 | -0.009571 | | 2 2 3 2 | 20 4 1 1 | 65 90 | (+) 16117 | -0.006459 | | 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | 0.004231 | | 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | -0.004525 | | 2 2 3 2 | 21 4 1 1 | 66 90 | (-) 16118 | 0.006689 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | -0.007549 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | 0.007696 | | 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | -0.013742 | | 2 2 3 2 | 18 5 1 1 | 63 91 | (-) 16183 | 0.003806 | | 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.006431 | | 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.004179 | | 2 2 3 2 | 15 6 1 1 | 60 92 | (+) 16248 | 0.005036 | | 2 2 3 2 | 15 6 1 1 | 60 92 | (-) 16248 | -0.008511 | | 2 2 3 2 | 16 6 1 1 | 61 92 | (+) 16249 | -0.003502 | | 2 2 3 2 | 16 6 1 1 | 61 92 | (-) 16249 | 0.005415 | | 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | 0.005207 | | 2 2 3 2 | 14 7 1 1 | 59 93 | (-) 16315 | 0.003734 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (+) 16513 | -0.003848 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | 0.004030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9452 Printed all single excitations greater than 0.199244 Printed all double excitations greater than 0.003474 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 132 Number of t2 amplitudes : 21224 Total number of amplitudes in ccsd : 21356 Iter. 1: Coupled cluster RSTAR energy : -460.3309547353756557 Iter. 1: Coupled cluster CCSD energy : -460.3441294831648634 Iter. 2: Coupled cluster CCSD energy : -460.3489806743423287 Iter. 3: Coupled cluster CCSD energy : -460.3490251450587039 Iter. 4: Coupled cluster CCSD energy : -460.3490217097460118 Iter. 5: Coupled cluster CCSD energy : -460.3490251165669065 Iter. 6: Coupled cluster CCSD energy : -460.3490247049467712 Iter. 7: Coupled cluster CCSD energy : -460.3490250654517126 Iter. 8: Coupled cluster CCSD energy : -460.3490251066259589 Iter. 9: Coupled cluster CCSD energy : -460.3490250695929831 Iter. 10: Coupled cluster CCSD energy : -460.3490250525388774 Iter. 11: Coupled cluster CCSD energy : -460.3490250506592361 CCSD energy converged to within 0.10D-07 is -460.349025050659 Final 2-norm of the CC vector function: 1.35651769D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.1048825613 Total RSTAR energy: -460.3309547354 Total CCSD energy: -460.3490250507 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21356 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4306179017 11.7177091703 2 0.5057829985 13.7630554987 3 0.5496790924 14.9575289758 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.918407148979895 @@ 1 2 -459.843242052173480 @@ 1 3 -459.799345958248978 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4511 % Double Excitation Contribution : 4.5489 % ||T1||/||T2|| : 4.5808 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.907008 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | 0.056526 | | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.054637 | | 1 1 1 1 | 4 1 2 2 | 47 44 | 1125 | -0.046971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9116 Printed all single excitations greater than 0.195398 Printed all double excitations greater than 0.042656 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2934 % Double Excitation Contribution : 3.7066 % ||T1||/||T2|| : 5.0970 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.679111 | | 3 3 | 1 1 | 110 | | -0.679111 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.052610 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.052610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.196258 Printed all double excitations greater than 0.038505 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9839 % Double Excitation Contribution : 4.0161 % ||T1||/||T2|| : 4.8887 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 2 1 | 88 | | 0.674615 | | 3 3 | 2 1 | 111 | | -0.674615 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 1 1 | 88 1 | 3829 | 0.016470 | | 2 1 2 1 | 2 2 1 1 | 88 2 | 3830 | -0.012082 | | 2 1 2 1 | 2 4 1 1 | 88 4 | 3832 | -0.011517 | | 2 1 2 1 | 2 6 1 1 | 88 6 | 3834 | 0.008272 | | 2 1 2 1 | 2 1 1 2 | 88 44 | 3872 | 0.024342 | | 2 1 2 1 | 3 1 1 2 | 89 44 | 3960 | 0.020142 | | 2 1 2 1 | 2 2 1 2 | 88 45 | 3873 | -0.010010 | | 2 1 2 1 | 3 2 1 2 | 89 45 | 3961 | -0.013097 | | 2 1 2 1 | 5 2 1 2 | 91 45 | 4140 | -0.008140 | | 2 1 2 1 | 7 2 1 2 | 93 45 | 4323 | 0.008663 | | 2 1 2 1 | 2 3 1 2 | 88 46 | 3874 | -0.014492 | | 2 1 2 1 | 2 4 1 2 | 88 47 | 3875 | -0.019433 | | 2 1 2 1 | 3 4 1 2 | 89 47 | 3963 | -0.012920 | | 2 1 2 1 | 2 7 1 2 | 88 50 | 3878 | 0.009484 | | 2 1 2 1 | 2 8 1 2 | 88 51 | 3879 | 0.011717 | | 3 1 3 1 | 2 1 1 1 | 111 1 | 6106 | -0.016470 | | 3 1 3 1 | 2 2 1 1 | 111 2 | 6107 | 0.012082 | | 3 1 3 1 | 2 4 1 1 | 111 4 | 6109 | 0.011517 | | 3 1 3 1 | 2 6 1 1 | 111 6 | 6111 | -0.008272 | | 3 1 3 1 | 2 1 1 2 | 111 44 | 6149 | -0.024342 | | 3 1 3 1 | 3 1 1 2 | 112 44 | 6260 | -0.020142 | | 3 1 3 1 | 2 2 1 2 | 111 45 | 6150 | 0.010010 | | 3 1 3 1 | 3 2 1 2 | 112 45 | 6261 | 0.013097 | | 3 1 3 1 | 5 2 1 2 | 114 45 | 6486 | 0.008140 | | 3 1 3 1 | 7 2 1 2 | 116 45 | 6715 | -0.008663 | | 3 1 3 1 | 2 3 1 2 | 111 46 | 6151 | 0.014492 | | 3 1 3 1 | 2 4 1 2 | 111 47 | 6152 | 0.019433 | | 3 1 3 1 | 3 4 1 2 | 112 47 | 6263 | 0.012920 | | 3 1 3 1 | 2 7 1 2 | 111 50 | 6155 | -0.009484 | | 3 1 3 1 | 2 8 1 2 | 111 51 | 6156 | -0.011717 | | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.012456 | | 2 2 2 2 | 2 1 1 1 | 88 87 | 3915 | 0.035416 | | 2 2 2 2 | 5 1 1 1 | 91 87 | 4182 | -0.012217 | | 2 2 2 2 | 2 2 1 1 | 88 88 | 3916 | -0.010848 | | 2 2 2 2 | 3 2 1 1 | 89 88 | 4004 | -0.018319 | | 2 2 2 2 | 4 2 1 1 | 90 88 | 4093 | 0.021337 | | 2 2 2 2 | 5 2 1 1 | 91 88 | 4183 | -0.015211 | | 2 2 2 2 | 7 2 1 1 | 93 88 | 4366 | 0.019453 | | 2 2 2 2 | 9 2 1 1 | 95 88 | 4553 | -0.008755 | | 2 2 2 2 | 5 4 1 1 | 91 90 | 4185 | -0.009053 | | 3 2 3 2 | 2 1 1 1 | 111 87 | 6192 | -0.020872 | | 3 2 3 2 | 1 2 1 1 | 110 88 | 6083 | 0.020872 | | 3 2 3 2 | 4 2 1 1 | 113 88 | 6416 | 0.010002 | | 3 2 3 2 | 2 4 1 1 | 111 90 | 6195 | -0.010002 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.012456 | | 3 3 3 3 | 2 1 1 1 | 111 110 | 6215 | -0.035416 | | 3 3 3 3 | 5 1 1 1 | 114 110 | 6551 | 0.012217 | | 3 3 3 3 | 2 2 1 1 | 111 111 | 6216 | 0.010848 | | 3 3 3 3 | 3 2 1 1 | 112 111 | 6327 | 0.018319 | | 3 3 3 3 | 4 2 1 1 | 113 111 | 6439 | -0.021337 | | 3 3 3 3 | 5 2 1 1 | 114 111 | 6552 | 0.015211 | | 3 3 3 3 | 7 2 1 1 | 116 111 | 6781 | -0.019453 | | 3 3 3 3 | 9 2 1 1 | 118 111 | 7014 | 0.008755 | | 3 3 3 3 | 5 4 1 1 | 114 113 | 6554 | 0.009053 | | 2 2 1 1 | 2 1 1 1 | 2 1 | 8780 | 0.009144 | | 2 2 1 1 | 2 2 2 1 | 25 2 | 9080 | 0.031514 | | 2 2 1 1 | 3 2 2 1 | 26 2 | 9105 | -0.010908 | | 2 2 1 1 | 5 2 2 1 | 28 2 | 9158 | 0.012759 | | 2 2 1 1 | 2 5 2 1 | 25 5 | 9083 | 0.008751 | | 2 2 1 1 | 3 2 2 2 | 26 25 | 9128 | 0.009091 | | 1 2 2 1 | 1 2 1 1 | 47 2 | 9861 | 0.013626 | | 1 2 2 1 | 2 2 1 1 | 48 2 | 9908 | -0.015344 | | 1 2 2 1 | 5 2 1 1 | 51 2 | 10055 | -0.019561 | | 1 2 2 1 | 6 2 1 1 | 52 2 | 10106 | 0.014148 | | 1 2 2 1 | 10 2 1 1 | 56 2 | 10320 | 0.013402 | | 1 2 2 1 | 5 2 1 2 | 51 25 | 10078 | 0.008473 | | 1 2 2 1 | 1 3 1 2 | 47 26 | 9885 | 0.009743 | | 4 2 3 1 | 1 2 1 1 | 90 2 | 12785 | 0.032822 | | 4 2 3 1 | 2 2 1 1 | 91 2 | 12875 | -0.016187 | | 4 2 3 1 | 1 2 1 2 | 90 25 | 12808 | -0.008665 | | 4 2 3 1 | 3 2 1 2 | 92 25 | 12989 | -0.018451 | | 1 1 2 2 | 1 1 1 1 | 47 47 | 9906 | -0.010566 | | 1 1 2 2 | 4 1 1 1 | 50 47 | 10050 | 0.013904 | | 1 1 2 2 | 5 1 1 1 | 51 47 | 10100 | 0.018566 | | 1 1 2 2 | 5 2 1 1 | 51 48 | 10101 | -0.010563 | | 1 1 2 2 | 5 4 1 1 | 51 50 | 10103 | -0.010381 | | 1 1 2 2 | 9 5 1 1 | 55 51 | 10314 | 0.011896 | | 1 1 2 2 | 12 5 1 1 | 58 51 | 10482 | -0.020600 | | 4 4 3 3 | 3 1 1 1 | 92 90 | 13054 | -0.020687 | | 3 3 1 1 | 2 1 1 1 | 2 1 | 13830 | -0.009144 | | 3 3 1 1 | 2 2 2 1 | 25 2 | 14130 | -0.031514 | | 3 3 1 1 | 3 2 2 1 | 26 2 | 14155 | 0.010908 | | 3 3 1 1 | 5 2 2 1 | 28 2 | 14208 | -0.012759 | | 3 3 1 1 | 2 5 2 1 | 25 5 | 14133 | -0.008751 | | 3 3 1 1 | 3 2 2 2 | 26 25 | 14178 | -0.009091 | | 4 3 2 1 | 1 2 1 1 | 47 2 | 14911 | -0.032822 | | 4 3 2 1 | 2 2 1 1 | 48 2 | 14958 | 0.016187 | | 4 3 2 1 | 1 2 1 2 | 47 25 | 14934 | 0.008665 | | 4 3 2 1 | 3 2 1 2 | 49 25 | 15029 | 0.018451 | | 1 3 3 1 | 1 2 1 1 | 58 2 | 15483 | -0.013626 | | 1 3 3 1 | 2 2 1 1 | 59 2 | 15541 | 0.015344 | | 1 3 3 1 | 5 2 1 1 | 62 2 | 15721 | -0.019561 | | 1 3 3 1 | 6 2 1 1 | 63 2 | 15783 | -0.014148 | | 1 3 3 1 | 10 2 1 1 | 67 2 | 16041 | 0.013402 | | 1 3 3 1 | 5 2 1 2 | 62 25 | 15744 | 0.008473 | | 1 3 3 1 | 1 3 1 2 | 58 26 | 15507 | -0.009743 | | 4 4 2 2 | 3 1 1 1 | 49 47 | 15051 | 0.020687 | | 1 1 3 3 | 1 1 1 1 | 58 58 | 15539 | 0.010566 | | 1 1 3 3 | 4 1 1 1 | 61 58 | 15716 | -0.013904 | | 1 1 3 3 | 5 1 1 1 | 62 58 | 15777 | 0.018566 | | 1 1 3 3 | 5 2 1 1 | 62 59 | 15778 | -0.010563 | | 1 1 3 3 | 5 4 1 1 | 62 61 | 15780 | -0.010381 | | 1 1 3 3 | 9 5 1 1 | 66 62 | 16035 | 0.011896 | | 1 1 3 3 | 12 5 1 1 | 69 62 | 16236 | 0.020600 | | 3 4 2 1 | 2 1 1 1 | 24 1 | 19155 | -0.021020 | | 3 4 2 1 | 2 2 1 1 | 24 2 | 19156 | 0.011867 | | 3 4 2 1 | 2 3 1 2 | 24 14 | 19168 | 0.012292 | | 2 4 3 1 | 2 1 1 1 | 47 1 | 19960 | 0.021020 | | 2 4 3 1 | 2 2 1 1 | 47 2 | 19961 | -0.011867 | | 2 4 3 1 | 2 3 1 2 | 47 14 | 19973 | -0.012292 | | 3 3 2 2 | 6 2 1 1 | 28 24 | 19280 | 0.016230 | | 2 3 3 2 | 2 1 1 1 | 47 23 | 19982 | 0.008755 | | 2 3 3 2 | 1 2 1 1 | 46 24 | 19937 | -0.008755 | | 2 3 3 2 | 6 2 1 1 | 51 24 | 20177 | 0.011958 | | 2 3 3 2 | 2 6 1 1 | 47 28 | 19987 | -0.011958 | | 2 2 3 3 | 6 2 1 1 | 51 47 | 20200 | -0.016230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.195943 Printed all double excitations greater than 0.008016 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 42580 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3293114239 8.9610196804 2 0.4731118455 12.8740282021 3 0.4928121442 13.4101005994 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.019713626762723 @@ 1 2 -459.875913205160998 @@ 1 3 -459.856212906450935 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1455 % Double Excitation Contribution (+/-): 0.1805 % / 0.6740 % ||T1||/||T2|| : 10.7716 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.861775 | | 1 1 | 2 2 | 45 | | -0.365284 | | 1 1 | 4 2 | 47 | | -0.282529 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | 0.020524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.199144 Printed all double excitations greater than 0.018488 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8740 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0968 % Double Excitation Contribution (+/-): 0.3019 % / 0.6013 % ||T1||/||T2|| : 10.4749 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.653965 | | 2 2 | 2 1 | 88 | | -0.220396 | | 3 3 | 1 1 | 110 | | 0.653965 | | 3 3 | 2 1 | 111 | | -0.220396 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.029810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.199095 Printed all double excitations greater than 0.019007 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9134 % Double Excitation Contribution (+/-): 0.2130 % / 0.8736 % ||T1||/||T2|| : 9.5410 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | -0.669744 | | 3 3 | 1 1 | 110 | | 0.669744 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | -0.037438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9479 Printed all single excitations greater than 0.198910 Printed all double excitations greater than 0.020848 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2659574382 7.2370700335 2 0.4256219239 11.5817616981 3 0.4718217571 12.8389231105 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.083067612489742 @@ 2 2 -459.923403126806306 @@ 2 3 -459.877203293581204 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5090 % Double Excitation Contribution : 5.4910 % ||T1||/||T2|| : 4.1487 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.907133 | | 1 2 | 2 1 | 48 | | -0.255122 | | 1 2 | 4 1 | 50 | | -0.214149 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | 0.087313 | | 2 1 1 1 | 19 19 1 2 | 19 62 | 6119 | -0.052636 | | 1 1 2 1 | 27 18 1 2 | 73 61 | 6073 | 0.049927 | | 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.052518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.194431 Printed all double excitations greater than 0.046866 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3341 % Double Excitation Contribution : 4.6659 % ||T1||/||T2|| : 4.5202 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.263324 | | 1 2 | 2 1 | 48 | | 0.777320 | | 1 2 | 3 1 | 49 | | 0.505143 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.046378 | | 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | 0.051220 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.060967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.195278 Printed all double excitations greater than 0.043202 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7565 % Double Excitation Contribution : 4.2435 % ||T1||/||T2|| : 4.7503 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | -0.504181 | | 1 2 | 3 1 | 49 | | 0.826534 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.070732 | | 2 1 1 1 | 23 22 2 2 | 46 65 | 6446 | 0.048071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.195711 Printed all double excitations greater than 0.041199 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2452034498 6.6723252810 2 0.4060810818 11.0500283379 3 0.4632801503 12.6064941674 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.103821600900972 @@ 2 2 -459.942943968836289 @@ 2 3 -459.885744900332270 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6795 % Double Excitation Contribution (+/-): 0.1933 % / 1.1273 % ||T1||/||T2|| : 8.6445 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.903774 | | 1 2 | 2 1 | 48 | | -0.307871 | | 1 2 | 4 1 | 50 | | -0.243861 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | -0.036835 | | 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | 0.024579 | | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.027358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.198675 Printed all double excitations greater than 0.022983 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8022 % Double Excitation Contribution (+/-): 0.2523 % / 0.9454 % ||T1||/||T2|| : 9.0823 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.296035 | | 1 2 | 2 1 | 48 | | 0.747645 | | 1 2 | 3 1 | 49 | | 0.552554 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | -0.024805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.198799 Printed all double excitations greater than 0.021889 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7604 % Double Excitation Contribution (+/-): 0.2595 % / 0.9801 % ||T1||/||T2|| : 8.9257 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | -0.542488 | | 1 2 | 3 1 | 49 | | 0.812172 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | -0.027798 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | -0.024300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.198756 Printed all double excitations greater than 0.022268 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2659574382 7.2370700335 2 0.4256219239 11.5817616981 3 0.4718217571 12.8389231105 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.083067612489685 @@ 3 2 -459.923403126806306 @@ 3 3 -459.877203293581204 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5090 % Double Excitation Contribution : 5.4910 % ||T1||/||T2|| : 4.1487 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.907133 | | 1 3 | 2 1 | 59 | | -0.255122 | | 1 3 | 4 1 | 61 | | -0.214149 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 33 2 2 | 25 76 | 7525 | 0.049927 | | 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.052518 | | 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | 0.087313 | | 1 1 3 1 | 14 33 1 2 | 71 76 | 7571 | -0.052636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.194431 Printed all double excitations greater than 0.046866 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3341 % Double Excitation Contribution : 4.6659 % ||T1||/||T2|| : 4.5202 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.263324 | | 1 3 | 2 1 | 59 | | 0.777320 | | 1 3 | 3 1 | 60 | | 0.505143 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | 0.051220 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.060967 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.046378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.195278 Printed all double excitations greater than 0.043202 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7565 % Double Excitation Contribution : 4.2435 % ||T1||/||T2|| : 4.7503 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | -0.504181 | | 1 3 | 3 1 | 60 | | 0.826534 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 18 36 1 2 | 75 79 | 7875 | 0.048071 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.070732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.195711 Printed all double excitations greater than 0.041199 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2452034498 6.6723252810 2 0.4060810818 11.0500283379 3 0.4632801503 12.6064941674 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.103821600900972 @@ 3 2 -459.942943968836289 @@ 3 3 -459.885744900332213 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6795 % Double Excitation Contribution (+/-): 0.1933 % / 1.1273 % ||T1||/||T2|| : 8.6445 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.903774 | | 1 3 | 2 1 | 59 | | -0.307871 | | 1 3 | 4 1 | 61 | | -0.243861 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.027358 | | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | -0.036835 | | 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | 0.024579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.198675 Printed all double excitations greater than 0.022983 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8022 % Double Excitation Contribution (+/-): 0.2523 % / 0.9454 % ||T1||/||T2|| : 9.0823 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.296035 | | 1 3 | 2 1 | 59 | | 0.747645 | | 1 3 | 3 1 | 60 | | 0.552554 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | -0.024805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.198799 Printed all double excitations greater than 0.021889 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7604 % Double Excitation Contribution (+/-): 0.2595 % / 0.9801 % ||T1||/||T2|| : 8.9257 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | -0.542488 | | 1 3 | 3 1 | 60 | | 0.812172 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | -0.024300 | | 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | -0.027798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.198756 Printed all double excitations greater than 0.022268 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 19044 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5057834504 13.7630677956 2 0.5084175745 13.8347459595 3 0.5459847211 14.8570000192 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.843241600270233 @@ 4 2 -459.840607476132618 @@ 4 3 -459.803040329538305 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6915 % Double Excitation Contribution : 4.3085 % ||T1||/||T2|| : 4.7127 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.676987 | | 3 2 | 1 1 | 23 | | 0.676987 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.047188 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.057701 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.047188 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.057701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.195644 Printed all double excitations greater than 0.041514 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8838 % Double Excitation Contribution : 4.1162 % ||T1||/||T2|| : 4.8264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.670388 | | 3 2 | 1 1 | 23 | | 0.670388 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.044151 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.044151 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.044151 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.044151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.195841 Printed all double excitations greater than 0.040577 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8125 % Double Excitation Contribution : 4.1875 % ||T1||/||T2|| : 4.7834 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.665194 | | 3 2 | 2 1 | 24 | | -0.665193 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.008458 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 101 | -0.008458 | | 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | -0.010163 | | 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | -0.010761 | | 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | 0.010163 | | 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | 0.010761 | | 4 2 2 1 | 1 2 1 1 | 47 2 | 147 | -0.013048 | | 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | 0.015249 | | 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | 0.033666 | | 4 2 2 1 | 6 2 1 1 | 52 2 | 152 | -0.014013 | | 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | -0.016444 | | 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | -0.009733 | | 4 2 2 1 | 1 3 1 2 | 47 26 | 2547 | -0.009703 | | 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | -0.033666 | | 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | 0.016444 | | 1 2 3 1 | 1 2 1 2 | 58 25 | 2458 | 0.018370 | | 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | 0.009733 | | 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | 0.018370 | | 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | 0.033666 | | 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | -0.009733 | | 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | -0.016444 | | 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | -0.018370 | | 3 1 1 2 | 2 12 1 1 | 2 58 | 5702 | 0.013048 | | 3 1 1 2 | 3 12 2 1 | 26 58 | 5726 | 0.009703 | | 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | -0.015249 | | 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | 0.033666 | | 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | -0.009733 | | 3 1 1 2 | 2 17 1 1 | 2 63 | 6202 | 0.014013 | | 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | -0.016444 | | 3 1 1 2 | 2 23 2 1 | 25 69 | 6825 | 0.018370 | | 4 1 2 2 | 1 1 1 1 | 47 47 | 4647 | 0.020550 | | 4 1 2 2 | 2 1 1 1 | 48 47 | 4648 | -0.011343 | | 4 1 2 2 | 4 1 1 1 | 50 47 | 4650 | -0.011532 | | 4 1 2 2 | 9 1 1 1 | 55 47 | 4655 | 0.011944 | | 4 1 2 2 | 5 12 1 1 | 51 58 | 5751 | 0.020550 | | 4 1 2 2 | 5 13 1 1 | 51 59 | 5851 | -0.011343 | | 4 1 2 2 | 5 15 1 1 | 51 61 | 6051 | -0.011532 | | 4 1 2 2 | 1 16 1 1 | 47 62 | 6147 | 0.020550 | | 4 1 2 2 | 2 16 1 1 | 48 62 | 6148 | -0.011343 | | 4 1 2 2 | 4 16 1 1 | 50 62 | 6150 | -0.011532 | | 4 1 2 2 | 9 16 1 1 | 55 62 | 6155 | 0.011944 | | 4 1 2 2 | 5 20 1 1 | 51 66 | 6551 | 0.011944 | | 1 1 3 2 | 33 12 1 1 | 90 58 | 5790 | -0.020550 | | 1 1 3 2 | 33 13 1 1 | 90 59 | 5890 | 0.011343 | | 1 1 3 2 | 33 15 1 1 | 90 61 | 6090 | 0.011532 | | 1 1 3 2 | 33 20 1 1 | 90 66 | 6590 | -0.011944 | | 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | 0.021373 | | 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | -0.011985 | | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.012730 | | 4 1 1 1 | 9 3 2 2 | 20 46 | 13080 | -0.020648 | | 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | 0.008538 | | 4 1 1 1 | 11 3 2 2 | 22 46 | 13082 | 0.013902 | | 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | -0.010812 | | 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | -0.019759 | | 4 1 1 1 | 8 4 2 2 | 19 47 | 13147 | 0.008776 | | 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.012247 | | 4 1 1 1 | 5 5 2 2 | 16 48 | 13212 | -0.019954 | | 4 1 1 1 | 6 5 2 2 | 17 48 | 13213 | 0.012888 | | 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | 0.012663 | | 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | 0.012458 | | 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | 0.008722 | | 4 1 1 1 | 7 10 1 2 | 7 53 | 13543 | 0.009230 | | 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | 0.016628 | | 4 1 1 1 | 1 13 1 2 | 1 56 | 13741 | -0.008760 | | 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | -0.021373 | | 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | 0.011985 | | 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | -0.011658 | | 3 1 2 1 | 4 1 1 2 | 26 44 | 12950 | 0.008453 | | 3 1 2 1 | 1 2 1 2 | 23 45 | 13015 | -0.009213 | | 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | -0.016704 | | 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | 0.017297 | | 3 1 2 1 | 4 3 1 2 | 26 46 | 13086 | -0.009223 | | 3 1 2 1 | 5 3 1 2 | 27 46 | 13087 | -0.010894 | | 3 1 2 1 | 9 3 1 2 | 31 46 | 13091 | 0.011658 | | 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | 0.016628 | | 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | 0.011658 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.012730 | | 2 1 3 1 | 1 2 1 2 | 46 45 | 13038 | 0.012478 | | 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | 0.011444 | | 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | 0.021373 | | 2 1 3 1 | 5 2 1 2 | 50 45 | 13042 | -0.008635 | | 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | -0.011985 | | 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | -0.035845 | | 2 1 3 1 | 19 3 1 2 | 64 46 | 13124 | 0.008776 | | 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | 0.009205 | | 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.017097 | | 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | -0.016628 | | 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | -0.016628 | | 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | -0.010643 | | 4 2 1 2 | 2 3 1 1 | 2 89 | 15986 | -0.008453 | | 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | 0.016704 | | 4 2 1 2 | 11 4 2 1 | 22 90 | 16074 | -0.012478 | | 4 2 1 2 | 2 5 1 1 | 2 91 | 16122 | 0.009223 | | 4 2 1 2 | 3 5 1 1 | 3 91 | 16123 | 0.010894 | | 4 2 1 2 | 7 5 1 1 | 7 91 | 16127 | 0.011658 | | 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | 0.010643 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.012730 | | 3 2 2 2 | 22 3 1 1 | 44 89 | 16028 | 0.009213 | | 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | -0.011444 | | 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | 0.021373 | | 3 2 2 2 | 4 4 1 1 | 26 90 | 16078 | 0.008635 | | 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | -0.011985 | | 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | 0.019759 | | 3 2 2 2 | 18 5 1 1 | 40 91 | 16160 | -0.008776 | | 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.012247 | | 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | -0.016628 | | 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | -0.012458 | | 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | -0.008722 | | 3 2 2 2 | 6 11 1 1 | 28 97 | 16556 | -0.009230 | | 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | -0.016628 | | 3 2 2 2 | 23 14 1 1 | 45 100 | 16777 | 0.008760 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.012730 | | 2 2 3 2 | 19 4 1 1 | 64 90 | 16116 | 0.020648 | | 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | -0.008538 | | 2 2 3 2 | 21 4 1 1 | 66 90 | 16118 | -0.013902 | | 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | -0.017297 | | 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | 0.035846 | | 2 2 3 2 | 18 5 1 1 | 63 91 | 16183 | -0.008776 | | 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | -0.009205 | | 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.017097 | | 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | 0.016628 | | 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | 0.010812 | | 2 2 3 2 | 15 6 1 1 | 60 92 | 16248 | 0.019954 | | 2 2 3 2 | 16 6 1 1 | 61 92 | 16249 | -0.012888 | | 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | -0.012663 | | 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | 0.016628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.195768 Printed all double excitations greater than 0.008185 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 38020 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4928105949 13.4100584410 2 0.5092535390 13.8574937109 3 0.5247436541 14.2790011845 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.856214455743441 @@ 4 2 -459.839771511626111 @@ 4 3 -459.824281396519496 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9133 % Double Excitation Contribution (+/-): 0.2130 % / 0.8737 % ||T1||/||T2|| : 9.5407 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.669748 | | 3 2 | 1 1 | 23 | | 0.669748 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 1 | 25 1 | (-) 25 | -0.009592 | | 3 2 1 1 | 3 1 2 1 | 26 1 | (-) 26 | 0.004461 | | 3 2 1 1 | 5 1 2 1 | 28 1 | (-) 28 | -0.005951 | | 3 2 1 1 | 1 2 2 1 | 24 2 | (-) 124 | 0.004846 | | 3 2 1 1 | 2 1 1 2 | 2 24 | (+) 2302 | -0.004815 | | 3 2 1 1 | 2 1 1 2 | 2 24 | (-) 2302 | -0.004846 | | 3 2 1 1 | 1 2 1 2 | 1 25 | (+) 2401 | 0.004815 | | 3 2 1 1 | 1 2 1 2 | 1 25 | (-) 2401 | 0.009592 | | 3 2 1 1 | 1 3 1 2 | 1 26 | (-) 2501 | -0.004461 | | 3 2 1 1 | 1 5 1 2 | 1 28 | (-) 2701 | 0.005951 | | 4 2 2 1 | 1 1 1 1 | 47 1 | (-) 47 | -0.005057 | | 4 2 2 1 | 2 1 1 1 | 48 1 | (-) 48 | 0.007415 | | 4 2 2 1 | 5 1 1 1 | 51 1 | (-) 51 | 0.011316 | | 4 2 2 1 | 6 1 1 1 | 52 1 | (-) 52 | -0.006072 | | 4 2 2 1 | 10 1 1 1 | 56 1 | (-) 56 | -0.006374 | | 4 2 2 1 | 11 1 1 1 | 57 1 | (-) 57 | 0.004271 | | 4 2 2 1 | 1 2 1 2 | 47 25 | (-) 2447 | -0.005285 | | 4 2 2 1 | 3 2 1 2 | 49 25 | (-) 2449 | -0.006711 | | 1 2 3 1 | 33 1 1 1 | 90 1 | (+) 90 | 0.006993 | | 1 2 3 1 | 33 1 1 1 | 90 1 | (-) 90 | -0.014424 | | 1 2 3 1 | 34 1 1 1 | 91 1 | (-) 91 | 0.008619 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | 0.005135 | | 1 2 3 1 | 33 1 1 2 | 90 24 | (-) 2390 | 0.004850 | | 3 1 1 2 | 1 1 1 1 | 1 47 | (+) 4601 | 0.006993 | | 3 1 1 2 | 1 1 1 1 | 1 47 | (-) 4601 | 0.014424 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | -0.005135 | | 3 1 1 2 | 1 1 2 1 | 24 47 | (-) 4624 | -0.004850 | | 3 1 1 2 | 1 2 1 1 | 1 48 | (-) 4701 | -0.008619 | | 3 1 1 2 | 1 12 1 1 | 1 58 | (-) 5701 | 0.005057 | | 3 1 1 2 | 2 12 2 1 | 25 58 | (-) 5725 | 0.005285 | | 3 1 1 2 | 1 13 1 1 | 1 59 | (-) 5801 | -0.007415 | | 3 1 1 2 | 2 14 2 1 | 25 60 | (-) 5925 | 0.006711 | | 3 1 1 2 | 1 16 1 1 | 1 62 | (-) 6101 | 0.011316 | | 3 1 1 2 | 1 17 1 1 | 1 63 | (-) 6201 | 0.006072 | | 3 1 1 2 | 1 21 1 1 | 1 67 | (-) 6601 | -0.006374 | | 3 1 1 2 | 1 22 1 1 | 1 68 | (-) 6701 | -0.004271 | | 4 1 2 2 | 3 1 1 1 | 49 47 | (-) 4649 | -0.005453 | | 4 1 2 2 | 5 12 1 1 | 51 58 | (-) 5751 | -0.007090 | | 4 1 2 2 | 5 14 1 1 | 51 60 | (-) 5951 | -0.011466 | | 4 1 2 2 | 5 15 1 1 | 51 61 | (-) 6051 | 0.005976 | | 4 1 2 2 | 1 16 1 1 | 47 62 | (+) 6147 | -0.006700 | | 4 1 2 2 | 1 16 1 1 | 47 62 | (-) 6147 | -0.007090 | | 4 1 2 2 | 2 16 1 1 | 48 62 | (+) 6148 | -0.004235 | | 4 1 2 2 | 3 16 1 1 | 49 62 | (+) 6149 | -0.010517 | | 4 1 2 2 | 3 16 1 1 | 49 62 | (-) 6149 | -0.011466 | | 4 1 2 2 | 4 16 1 1 | 50 62 | (+) 6150 | 0.005351 | | 4 1 2 2 | 4 16 1 1 | 50 62 | (-) 6150 | 0.005976 | | 4 1 2 2 | 11 16 1 1 | 57 62 | (-) 6157 | 0.004179 | | 4 1 2 2 | 5 22 1 1 | 51 68 | (-) 6751 | 0.004179 | | 1 1 3 2 | 33 14 1 1 | 90 60 | (-) 5990 | 0.005453 | | 4 1 1 1 | 1 2 1 2 | 1 45 | (-) 12993 | 0.004342 | | 4 1 1 1 | 2 2 1 2 | 2 45 | (-) 12994 | -0.010674 | | 4 1 1 1 | 4 2 1 2 | 4 45 | (-) 12996 | -0.005711 | | 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | -0.016598 | | 4 1 1 1 | 9 3 2 2 | 20 46 | (-) 13080 | 0.008866 | | 4 1 1 1 | 10 3 2 2 | 21 46 | (+) 13081 | 0.006194 | | 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | 0.006156 | | 4 1 1 1 | 5 5 2 2 | 16 48 | (-) 13212 | 0.005197 | | 3 1 2 1 | 2 1 1 2 | 24 44 | (+) 12948 | 0.010025 | | 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | -0.013867 | | 3 1 2 1 | 4 1 1 2 | 26 44 | (+) 12950 | -0.009733 | | 3 1 2 1 | 4 1 1 2 | 26 44 | (-) 12950 | 0.011162 | | 3 1 2 1 | 5 1 1 2 | 27 44 | (+) 12951 | -0.007565 | | 3 1 2 1 | 5 1 1 2 | 27 44 | (-) 12951 | 0.010762 | | 3 1 2 1 | 7 1 1 2 | 29 44 | (-) 12953 | 0.005134 | | 3 1 2 1 | 8 1 1 2 | 30 44 | (+) 12954 | 0.004767 | | 3 1 2 1 | 8 1 1 2 | 30 44 | (-) 12954 | -0.005712 | | 3 1 2 1 | 9 1 1 2 | 31 44 | (-) 12955 | -0.004355 | | 3 1 2 1 | 3 2 1 2 | 25 45 | (+) 13017 | 0.009331 | | 3 1 2 1 | 3 2 1 2 | 25 45 | (-) 13017 | -0.008997 | | 3 1 2 1 | 5 2 1 2 | 27 45 | (-) 13019 | 0.006622 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | -0.005390 | | 2 1 3 1 | 4 43 1 1 | 49 43 | (+) 12905 | 0.004508 | | 2 1 3 1 | 4 43 1 1 | 49 43 | (-) 12905 | -0.010279 | | 2 1 3 1 | 6 43 1 1 | 51 43 | (+) 12907 | 0.005845 | | 2 1 3 1 | 6 43 1 1 | 51 43 | (-) 12907 | -0.004880 | | 2 1 3 1 | 7 43 1 1 | 52 43 | (-) 12908 | 0.007406 | | 2 1 3 1 | 8 43 1 1 | 53 43 | (+) 12909 | 0.004987 | | 2 1 3 1 | 8 43 1 1 | 53 43 | (-) 12909 | 0.009709 | | 2 1 3 1 | 10 43 1 1 | 55 43 | (+) 12911 | -0.004893 | | 2 1 3 1 | 10 43 1 1 | 55 43 | (-) 12911 | 0.004338 | | 2 1 3 1 | 13 43 1 1 | 58 43 | (-) 12914 | -0.005359 | | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.020841 | | 4 2 1 2 | 2 3 1 1 | 2 89 | (+) 15986 | -0.009733 | | 4 2 1 2 | 2 3 1 1 | 2 89 | (-) 15986 | 0.011162 | | 4 2 1 2 | 3 3 1 1 | 3 89 | (+) 15987 | -0.007565 | | 4 2 1 2 | 3 3 1 1 | 3 89 | (-) 15987 | 0.010762 | | 4 2 1 2 | 5 3 1 1 | 5 89 | (-) 15989 | 0.005134 | | 4 2 1 2 | 6 3 1 1 | 6 89 | (+) 15990 | 0.004767 | | 4 2 1 2 | 6 3 1 1 | 6 89 | (-) 15990 | -0.005712 | | 4 2 1 2 | 7 3 1 1 | 7 89 | (-) 15991 | -0.004355 | | 4 2 1 2 | 1 4 1 1 | 1 90 | (-) 16053 | -0.010674 | | 4 2 1 2 | 3 4 1 1 | 3 90 | (-) 16055 | -0.005711 | | 3 2 2 2 | 3 2 1 1 | 25 88 | (+) 15941 | 0.004508 | | 3 2 2 2 | 3 2 1 1 | 25 88 | (-) 15941 | -0.010279 | | 3 2 2 2 | 5 2 1 1 | 27 88 | (+) 15943 | 0.005845 | | 3 2 2 2 | 5 2 1 1 | 27 88 | (-) 15943 | -0.004880 | | 3 2 2 2 | 6 2 1 1 | 28 88 | (-) 15944 | 0.007406 | | 3 2 2 2 | 7 2 1 1 | 29 88 | (+) 15945 | -0.004987 | | 3 2 2 2 | 7 2 1 1 | 29 88 | (-) 15945 | -0.009709 | | 3 2 2 2 | 9 2 1 1 | 31 88 | (+) 15947 | -0.004893 | | 3 2 2 2 | 9 2 1 1 | 31 88 | (-) 15947 | 0.004338 | | 3 2 2 2 | 12 2 1 1 | 34 88 | (-) 15950 | 0.005359 | | 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | -0.016598 | | 3 2 2 2 | 9 9 1 1 | 31 95 | (+) 16423 | -0.009331 | | 2 2 3 2 | 23 2 1 1 | 68 88 | (+) 15984 | 0.010025 | | 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | -0.013867 | | 2 2 3 2 | 1 3 1 1 | 46 89 | (-) 16030 | -0.008997 | | 2 2 3 2 | 3 3 1 1 | 48 89 | (-) 16032 | 0.006622 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.020841 | | 2 2 3 2 | 23 3 1 1 | 68 89 | (-) 16052 | 0.004342 | | 2 2 3 2 | 19 4 1 1 | 64 90 | (-) 16116 | 0.008866 | | 2 2 3 2 | 20 4 1 1 | 65 90 | (+) 16117 | 0.006194 | | 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | 0.006156 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | -0.005390 | | 2 2 3 2 | 15 6 1 1 | 60 92 | (-) 16248 | 0.005197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.198910 Printed all double excitations greater than 0.004170 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7171 % Double Excitation Contribution (+/-): 0.2239 % / 1.0590 % ||T1||/||T2|| : 8.7721 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.683244 | | 3 2 | 1 1 | 23 | | 0.683244 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.027771 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.027771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.198713 Printed all double excitations greater than 0.022653 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9809 % Double Excitation Contribution (+/-): 0.1736 % / 0.8455 % ||T1||/||T2|| : 9.8552 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.662362 | | 3 2 | 2 1 | 24 | | 0.662361 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004052 | | 3 2 1 1 | 2 1 2 1 | 25 1 | (-) 25 | -0.004164 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | -0.004052 | | 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.005460 | | 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | -0.005382 | | 3 2 1 1 | 1 2 1 2 | 1 25 | (-) 2401 | 0.004164 | | 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.005460 | | 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | 0.005382 | | 4 2 2 1 | 1 2 1 1 | 47 2 | (-) 147 | -0.004474 | | 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | 0.005299 | | 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | 0.009172 | | 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | -0.006342 | | 4 2 2 1 | 1 2 1 2 | 47 25 | (-) 2447 | -0.006612 | | 4 2 2 1 | 9 2 1 2 | 55 25 | (-) 2455 | -0.005588 | | 4 2 2 1 | 1 3 1 2 | 47 26 | (-) 2547 | 0.005980 | | 1 2 3 1 | 33 1 1 1 | 90 1 | (-) 90 | -0.004106 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | 0.005547 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | -0.016777 | | 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | 0.008291 | | 1 2 3 1 | 33 3 1 1 | 90 3 | (-) 290 | 0.004081 | | 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | 0.004554 | | 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | 0.008681 | | 3 1 1 2 | 1 1 1 1 | 1 47 | (-) 4601 | 0.004106 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | 0.005547 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | 0.016777 | | 3 1 1 2 | 3 1 1 1 | 3 47 | (-) 4603 | -0.004081 | | 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | -0.004554 | | 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | -0.008291 | | 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | -0.008681 | | 3 1 1 2 | 2 12 1 1 | 2 58 | (-) 5702 | 0.004474 | | 3 1 1 2 | 2 12 2 1 | 25 58 | (-) 5725 | 0.006612 | | 3 1 1 2 | 3 12 2 1 | 26 58 | (-) 5726 | -0.005980 | | 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | -0.005299 | | 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | 0.009172 | | 3 1 1 2 | 2 20 2 1 | 25 66 | (-) 6525 | 0.005588 | | 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | -0.006342 | | 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | 0.004630 | | 4 1 2 2 | 5 12 1 1 | 51 58 | (-) 5751 | -0.011619 | | 4 1 2 2 | 10 12 1 1 | 56 58 | (-) 5756 | 0.004203 | | 4 1 2 2 | 5 13 1 1 | 51 59 | (-) 5851 | 0.005954 | | 4 1 2 2 | 5 15 1 1 | 51 61 | (-) 6051 | 0.006541 | | 4 1 2 2 | 1 16 1 1 | 47 62 | (+) 6147 | -0.004451 | | 4 1 2 2 | 1 16 1 1 | 47 62 | (-) 6147 | -0.011619 | | 4 1 2 2 | 2 16 1 1 | 48 62 | (-) 6148 | 0.005954 | | 4 1 2 2 | 3 16 1 1 | 49 62 | (+) 6149 | -0.004469 | | 4 1 2 2 | 4 16 1 1 | 50 62 | (-) 6150 | 0.006541 | | 4 1 2 2 | 9 16 1 1 | 55 62 | (-) 6155 | -0.006080 | | 4 1 2 2 | 5 20 1 1 | 51 66 | (+) 6551 | 0.005573 | | 4 1 2 2 | 5 20 1 1 | 51 66 | (-) 6551 | -0.006080 | | 4 1 2 2 | 1 21 1 1 | 47 67 | (-) 6647 | 0.004203 | | 4 1 2 2 | 2 23 1 1 | 48 69 | (+) 6848 | -0.004764 | | 1 1 3 2 | 1 1 1 1 | 58 47 | (-) 4658 | -0.005243 | | 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | 0.004630 | | 1 1 3 2 | 33 23 1 1 | 90 69 | (-) 6890 | -0.005243 | | 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | -0.006003 | | 4 1 1 1 | 9 3 2 2 | 20 46 | (+) 13080 | 0.010187 | | 4 1 1 1 | 9 3 2 2 | 20 46 | (-) 13080 | -0.009800 | | 4 1 1 1 | 10 3 2 2 | 21 46 | (+) 13081 | -0.006118 | | 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | 0.004056 | | 4 1 1 1 | 11 3 2 2 | 22 46 | (-) 13082 | 0.006886 | | 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | -0.010082 | | 4 1 1 1 | 8 4 2 2 | 19 47 | (-) 13147 | 0.004062 | | 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.006200 | | 4 1 1 1 | 5 5 2 2 | 16 48 | (+) 13212 | 0.004256 | | 4 1 1 1 | 5 5 2 2 | 16 48 | (-) 13212 | -0.009543 | | 4 1 1 1 | 6 5 2 2 | 17 48 | (-) 13213 | 0.006172 | | 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | 0.006015 | | 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | 0.004081 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (+) 13477 | -0.004061 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | 0.004291 | | 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | 0.004245 | | 4 1 1 1 | 7 10 1 2 | 7 53 | (-) 13543 | 0.004047 | | 4 1 1 1 | 1 13 1 2 | 1 56 | (-) 13741 | -0.004431 | | 3 1 2 1 | 4 1 1 2 | 26 44 | (-) 12950 | 0.004918 | | 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | -0.005701 | | 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | -0.008380 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | -0.006946 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | 0.008400 | | 3 1 2 1 | 4 3 1 2 | 26 46 | (-) 13086 | -0.004684 | | 3 1 2 1 | 5 3 1 2 | 27 46 | (-) 13087 | -0.005388 | | 3 1 2 1 | 9 3 1 2 | 31 46 | (-) 13091 | 0.005784 | | 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.008420 | | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.006890 | | 2 1 3 1 | 1 2 1 2 | 46 45 | (-) 13038 | 0.006280 | | 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | 0.005629 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | 0.006435 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | 0.010986 | | 2 1 3 1 | 5 2 1 2 | 50 45 | (-) 13042 | -0.004308 | | 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | -0.005921 | | 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | -0.016854 | | 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.007533 | | 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.005722 | | 4 2 1 2 | 2 3 1 1 | 2 89 | (-) 15986 | 0.004918 | | 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | -0.008380 | | 4 2 1 2 | 11 4 2 1 | 22 90 | (-) 16074 | 0.006280 | | 4 2 1 2 | 2 5 1 1 | 2 91 | (-) 16122 | -0.004684 | | 4 2 1 2 | 3 5 1 1 | 3 91 | (-) 16123 | -0.005388 | | 4 2 1 2 | 7 5 1 1 | 7 91 | (-) 16127 | -0.005784 | | 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | -0.006003 | | 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | 0.005629 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | -0.006435 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | -0.010986 | | 3 2 2 2 | 4 4 1 1 | 26 90 | (-) 16078 | -0.004308 | | 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | 0.005921 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | 0.005701 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | -0.010082 | | 3 2 2 2 | 18 5 1 1 | 40 91 | (-) 16160 | 0.004062 | | 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.006200 | | 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.008420 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | 0.004081 | | 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | 0.004245 | | 3 2 2 2 | 6 11 1 1 | 28 97 | (-) 16556 | 0.004047 | | 3 2 2 2 | 23 14 1 1 | 45 100 | (-) 16777 | -0.004431 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.006890 | | 2 2 3 2 | 19 4 1 1 | 64 90 | (+) 16116 | 0.010187 | | 2 2 3 2 | 19 4 1 1 | 64 90 | (-) 16116 | -0.009800 | | 2 2 3 2 | 20 4 1 1 | 65 90 | (+) 16117 | -0.006118 | | 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | 0.004056 | | 2 2 3 2 | 21 4 1 1 | 66 90 | (-) 16118 | 0.006886 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | -0.006946 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | 0.008400 | | 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | -0.016854 | | 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.007533 | | 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.005722 | | 2 2 3 2 | 15 6 1 1 | 60 92 | (+) 16248 | 0.004256 | | 2 2 3 2 | 15 6 1 1 | 60 92 | (-) 16248 | -0.009543 | | 2 2 3 2 | 16 6 1 1 | 61 92 | (-) 16249 | 0.006172 | | 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | 0.006015 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (+) 16513 | -0.004061 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | 0.004291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9401 Printed all single excitations greater than 0.198978 Printed all double excitations greater than 0.004038 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 132 Number of t2 amplitudes : 21224 Total number of amplitudes in ccsd : 21356 Iter. 1: Coupled cluster RSTAR energy : -460.3490250506592361 Iter. 1: Coupled cluster CC3 energy : -460.3585855358306844 Iter. 2: Coupled cluster CC3 energy : -460.3590377067586132 Iter. 3: Coupled cluster CC3 energy : -460.3591896628176983 Iter. 4: Coupled cluster CC3 energy : -460.3591983552256011 Iter. 5: Coupled cluster CC3 energy : -460.3591958775731996 Iter. 6: Coupled cluster CC3 energy : -460.3591959139527603 Iter. 7: Coupled cluster CC3 energy : -460.3591960387095696 Iter. 8: Coupled cluster CC3 energy : -460.3591959937620004 Iter. 9: Coupled cluster CC3 energy : -460.3591959905925250 CC3 energy converged to within 0.10D-07 is -460.359195990593 Final 2-norm of the CC vector function: 3.89827223D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.1048825613 Total RSTAR energy: -460.3490250507 Total CC3 energy: -460.3591959906 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21356 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.549679 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4280250192 11.6471532492 2 0.5039965881 13.7144447994 3 0.5484623041 14.9244184814 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.931170971383438 @@ 1 2 -459.855199402488836 @@ 1 3 -459.810733686496519 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5244 % Double Excitation Contribution : 5.4756 % ||T1||/||T2|| : 4.1549 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.904839 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | 0.065824 | | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.061143 | | 1 1 1 1 | 4 1 2 2 | 47 44 | 1125 | -0.053057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9108 Printed all single excitations greater than 0.194447 Printed all double excitations greater than 0.046800 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5521 % Double Excitation Contribution : 4.4479 % ||T1||/||T2|| : 4.6349 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.676759 | | 3 3 | 1 1 | 110 | | -0.676759 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.058834 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.058834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.195502 Printed all double excitations greater than 0.042180 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2293 % Double Excitation Contribution : 4.7707 % ||T1||/||T2|| : 4.4678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 2 1 | 88 | | 0.672089 | | 3 3 | 2 1 | 111 | | -0.672089 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 1 1 | 88 1 | 3829 | 0.018005 | | 2 1 2 1 | 2 2 1 1 | 88 2 | 3830 | -0.013350 | | 2 1 2 1 | 2 4 1 1 | 88 4 | 3832 | -0.012428 | | 2 1 2 1 | 2 6 1 1 | 88 6 | 3834 | 0.008773 | | 2 1 2 1 | 2 1 1 2 | 88 44 | 3872 | 0.030279 | | 2 1 2 1 | 3 1 1 2 | 89 44 | 3960 | 0.022684 | | 2 1 2 1 | 2 2 1 2 | 88 45 | 3873 | -0.012602 | | 2 1 2 1 | 3 2 1 2 | 89 45 | 3961 | -0.014630 | | 2 1 2 1 | 5 2 1 2 | 91 45 | 4140 | -0.008775 | | 2 1 2 1 | 7 2 1 2 | 93 45 | 4323 | 0.009123 | | 2 1 2 1 | 1 3 1 2 | 87 46 | 3787 | -0.008790 | | 2 1 2 1 | 2 3 1 2 | 88 46 | 3874 | -0.017089 | | 2 1 2 1 | 2 4 1 2 | 88 47 | 3875 | -0.022376 | | 2 1 2 1 | 3 4 1 2 | 89 47 | 3963 | -0.014195 | | 2 1 2 1 | 2 7 1 2 | 88 50 | 3878 | 0.010227 | | 2 1 2 1 | 2 8 1 2 | 88 51 | 3879 | 0.012513 | | 3 1 3 1 | 2 1 1 1 | 111 1 | 6106 | -0.018005 | | 3 1 3 1 | 2 2 1 1 | 111 2 | 6107 | 0.013350 | | 3 1 3 1 | 2 4 1 1 | 111 4 | 6109 | 0.012428 | | 3 1 3 1 | 2 6 1 1 | 111 6 | 6111 | -0.008773 | | 3 1 3 1 | 2 1 1 2 | 111 44 | 6149 | -0.030279 | | 3 1 3 1 | 3 1 1 2 | 112 44 | 6260 | -0.022684 | | 3 1 3 1 | 2 2 1 2 | 111 45 | 6150 | 0.012602 | | 3 1 3 1 | 3 2 1 2 | 112 45 | 6261 | 0.014630 | | 3 1 3 1 | 5 2 1 2 | 114 45 | 6486 | 0.008775 | | 3 1 3 1 | 7 2 1 2 | 116 45 | 6715 | -0.009123 | | 3 1 3 1 | 1 3 1 2 | 110 46 | 6041 | 0.008790 | | 3 1 3 1 | 2 3 1 2 | 111 46 | 6151 | 0.017089 | | 3 1 3 1 | 2 4 1 2 | 111 47 | 6152 | 0.022376 | | 3 1 3 1 | 3 4 1 2 | 112 47 | 6263 | 0.014195 | | 3 1 3 1 | 2 7 1 2 | 111 50 | 6155 | -0.010227 | | 3 1 3 1 | 2 8 1 2 | 111 51 | 6156 | -0.012513 | | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.013929 | | 2 2 2 2 | 2 1 1 1 | 88 87 | 3915 | 0.040048 | | 2 2 2 2 | 5 1 1 1 | 91 87 | 4182 | -0.012256 | | 2 2 2 2 | 2 2 1 1 | 88 88 | 3916 | -0.012321 | | 2 2 2 2 | 3 2 1 1 | 89 88 | 4004 | -0.020450 | | 2 2 2 2 | 4 2 1 1 | 90 88 | 4093 | 0.022319 | | 2 2 2 2 | 5 2 1 1 | 91 88 | 4183 | -0.015611 | | 2 2 2 2 | 7 2 1 1 | 93 88 | 4366 | 0.020224 | | 2 2 2 2 | 9 2 1 1 | 95 88 | 4553 | -0.008838 | | 2 2 2 2 | 5 4 1 1 | 91 90 | 4185 | -0.009109 | | 3 2 3 2 | 2 1 1 1 | 111 87 | 6192 | -0.024849 | | 3 2 3 2 | 1 2 1 1 | 110 88 | 6083 | 0.024849 | | 3 2 3 2 | 4 2 1 1 | 113 88 | 6416 | 0.010681 | | 3 2 3 2 | 2 4 1 1 | 111 90 | 6195 | -0.010681 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.013929 | | 3 3 3 3 | 2 1 1 1 | 111 110 | 6215 | -0.040048 | | 3 3 3 3 | 5 1 1 1 | 114 110 | 6551 | 0.012256 | | 3 3 3 3 | 2 2 1 1 | 111 111 | 6216 | 0.012321 | | 3 3 3 3 | 3 2 1 1 | 112 111 | 6327 | 0.020450 | | 3 3 3 3 | 4 2 1 1 | 113 111 | 6439 | -0.022319 | | 3 3 3 3 | 5 2 1 1 | 114 111 | 6552 | 0.015611 | | 3 3 3 3 | 7 2 1 1 | 116 111 | 6781 | -0.020224 | | 3 3 3 3 | 9 2 1 1 | 118 111 | 7014 | 0.008838 | | 3 3 3 3 | 5 4 1 1 | 114 113 | 6554 | 0.009109 | | 2 2 1 1 | 2 1 1 1 | 2 1 | 8780 | 0.009218 | | 2 2 1 1 | 2 2 2 1 | 25 2 | 9080 | 0.033787 | | 2 2 1 1 | 3 2 2 1 | 26 2 | 9105 | -0.011353 | | 2 2 1 1 | 5 2 2 1 | 28 2 | 9158 | 0.013074 | | 2 2 1 1 | 2 5 2 1 | 25 5 | 9083 | 0.009042 | | 2 2 1 1 | 3 2 2 2 | 26 25 | 9128 | 0.009752 | | 1 2 2 1 | 1 2 1 1 | 47 2 | 9861 | 0.015083 | | 1 2 2 1 | 2 2 1 1 | 48 2 | 9908 | -0.016983 | | 1 2 2 1 | 5 2 1 1 | 51 2 | 10055 | -0.020938 | | 1 2 2 1 | 6 2 1 1 | 52 2 | 10106 | 0.014802 | | 1 2 2 1 | 10 2 1 1 | 56 2 | 10320 | 0.013707 | | 1 2 2 1 | 5 2 1 2 | 51 25 | 10078 | 0.009492 | | 1 2 2 1 | 1 3 1 2 | 47 26 | 9885 | 0.009897 | | 4 2 3 1 | 1 2 1 1 | 90 2 | 12785 | 0.035374 | | 4 2 3 1 | 2 2 1 1 | 91 2 | 12875 | -0.016735 | | 4 2 3 1 | 1 2 1 2 | 90 25 | 12808 | -0.009635 | | 4 2 3 1 | 3 2 1 2 | 92 25 | 12989 | -0.019112 | | 1 1 2 2 | 1 1 1 1 | 47 47 | 9906 | -0.017581 | | 1 1 2 2 | 2 1 1 1 | 48 47 | 9953 | 0.010665 | | 1 1 2 2 | 4 1 1 1 | 50 47 | 10050 | 0.018734 | | 1 1 2 2 | 5 1 1 1 | 51 47 | 10100 | 0.022258 | | 1 1 2 2 | 5 2 1 1 | 51 48 | 10101 | -0.012508 | | 1 1 2 2 | 3 3 1 1 | 49 49 | 10003 | 0.009090 | | 1 1 2 2 | 5 4 1 1 | 51 50 | 10103 | -0.012007 | | 1 1 2 2 | 9 5 1 1 | 55 51 | 10314 | 0.012604 | | 1 1 2 2 | 12 5 1 1 | 58 51 | 10482 | -0.021427 | | 4 4 3 3 | 3 1 1 1 | 92 90 | 13054 | -0.021355 | | 3 3 1 1 | 2 1 1 1 | 2 1 | 13830 | -0.009218 | | 3 3 1 1 | 2 2 2 1 | 25 2 | 14130 | -0.033787 | | 3 3 1 1 | 3 2 2 1 | 26 2 | 14155 | 0.011353 | | 3 3 1 1 | 5 2 2 1 | 28 2 | 14208 | -0.013074 | | 3 3 1 1 | 2 5 2 1 | 25 5 | 14133 | -0.009042 | | 3 3 1 1 | 3 2 2 2 | 26 25 | 14178 | -0.009752 | | 4 3 2 1 | 1 2 1 1 | 47 2 | 14911 | -0.035374 | | 4 3 2 1 | 2 2 1 1 | 48 2 | 14958 | 0.016735 | | 4 3 2 1 | 1 2 1 2 | 47 25 | 14934 | 0.009635 | | 4 3 2 1 | 3 2 1 2 | 49 25 | 15029 | 0.019112 | | 1 3 3 1 | 1 2 1 1 | 58 2 | 15483 | -0.015083 | | 1 3 3 1 | 2 2 1 1 | 59 2 | 15541 | 0.016983 | | 1 3 3 1 | 5 2 1 1 | 62 2 | 15721 | -0.020938 | | 1 3 3 1 | 6 2 1 1 | 63 2 | 15783 | -0.014802 | | 1 3 3 1 | 10 2 1 1 | 67 2 | 16041 | 0.013707 | | 1 3 3 1 | 5 2 1 2 | 62 25 | 15744 | 0.009492 | | 1 3 3 1 | 1 3 1 2 | 58 26 | 15507 | -0.009897 | | 4 4 2 2 | 3 1 1 1 | 49 47 | 15051 | 0.021355 | | 1 1 3 3 | 1 1 1 1 | 58 58 | 15539 | 0.017581 | | 1 1 3 3 | 2 1 1 1 | 59 58 | 15597 | -0.010665 | | 1 1 3 3 | 4 1 1 1 | 61 58 | 15716 | -0.018734 | | 1 1 3 3 | 5 1 1 1 | 62 58 | 15777 | 0.022258 | | 1 1 3 3 | 5 2 1 1 | 62 59 | 15778 | -0.012508 | | 1 1 3 3 | 3 3 1 1 | 60 60 | 15658 | -0.009090 | | 1 1 3 3 | 5 4 1 1 | 62 61 | 15780 | -0.012007 | | 1 1 3 3 | 9 5 1 1 | 66 62 | 16035 | 0.012604 | | 1 1 3 3 | 12 5 1 1 | 69 62 | 16236 | 0.021427 | | 3 4 2 1 | 2 1 1 1 | 24 1 | 19155 | -0.022516 | | 3 4 2 1 | 2 2 1 1 | 24 2 | 19156 | 0.012335 | | 3 4 2 1 | 2 3 1 2 | 24 14 | 19168 | 0.012587 | | 2 4 3 1 | 2 1 1 1 | 47 1 | 19960 | 0.022516 | | 2 4 3 1 | 2 2 1 1 | 47 2 | 19961 | -0.012335 | | 2 4 3 1 | 2 3 1 2 | 47 14 | 19973 | -0.012587 | | 3 3 2 2 | 6 2 1 1 | 28 24 | 19280 | 0.016768 | | 2 3 3 2 | 2 1 1 1 | 47 23 | 19982 | 0.010101 | | 2 3 3 2 | 1 2 1 1 | 46 24 | 19937 | -0.010101 | | 2 3 3 2 | 6 2 1 1 | 51 24 | 20177 | 0.012387 | | 2 3 3 2 | 2 6 1 1 | 47 28 | 19987 | -0.012387 | | 2 2 3 3 | 6 2 1 1 | 51 47 | 20200 | -0.016768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.195171 Printed all double excitations greater than 0.008737 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= 0.548462 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.428026 11.647186 2 0.503997 13.714452 3 0.548463 14.924436 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.810733058869914 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5244 % Double Excitation Contribution : 5.4756 % ||T1||/||T2|| : 4.1549 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.904839 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | 0.065824 | | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.061143 | | 1 1 1 1 | 4 1 2 2 | 47 44 | 1125 | -0.053057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9108 Printed all single excitations greater than 0.194447 Printed all double excitations greater than 0.046800 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5521 % Double Excitation Contribution : 4.4479 % ||T1||/||T2|| : 4.6349 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.676759 | | 3 3 | 1 1 | 110 | | -0.676759 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.058834 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.058834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.195502 Printed all double excitations greater than 0.042180 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2293 % Double Excitation Contribution : 4.7707 % ||T1||/||T2|| : 4.4678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 2 1 | 88 | | 0.672090 | | 3 3 | 2 1 | 111 | | -0.672090 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 1 1 | 88 1 | 3829 | 0.018005 | | 2 1 2 1 | 2 2 1 1 | 88 2 | 3830 | -0.013350 | | 2 1 2 1 | 2 4 1 1 | 88 4 | 3832 | -0.012428 | | 2 1 2 1 | 2 6 1 1 | 88 6 | 3834 | 0.008773 | | 2 1 2 1 | 2 1 1 2 | 88 44 | 3872 | 0.030279 | | 2 1 2 1 | 3 1 1 2 | 89 44 | 3960 | 0.022684 | | 2 1 2 1 | 2 2 1 2 | 88 45 | 3873 | -0.012602 | | 2 1 2 1 | 3 2 1 2 | 89 45 | 3961 | -0.014630 | | 2 1 2 1 | 5 2 1 2 | 91 45 | 4140 | -0.008775 | | 2 1 2 1 | 7 2 1 2 | 93 45 | 4323 | 0.009123 | | 2 1 2 1 | 1 3 1 2 | 87 46 | 3787 | -0.008790 | | 2 1 2 1 | 2 3 1 2 | 88 46 | 3874 | -0.017089 | | 2 1 2 1 | 2 4 1 2 | 88 47 | 3875 | -0.022376 | | 2 1 2 1 | 3 4 1 2 | 89 47 | 3963 | -0.014195 | | 2 1 2 1 | 2 7 1 2 | 88 50 | 3878 | 0.010227 | | 2 1 2 1 | 2 8 1 2 | 88 51 | 3879 | 0.012513 | | 3 1 3 1 | 2 1 1 1 | 111 1 | 6106 | -0.018005 | | 3 1 3 1 | 2 2 1 1 | 111 2 | 6107 | 0.013350 | | 3 1 3 1 | 2 4 1 1 | 111 4 | 6109 | 0.012428 | | 3 1 3 1 | 2 6 1 1 | 111 6 | 6111 | -0.008773 | | 3 1 3 1 | 2 1 1 2 | 111 44 | 6149 | -0.030279 | | 3 1 3 1 | 3 1 1 2 | 112 44 | 6260 | -0.022684 | | 3 1 3 1 | 2 2 1 2 | 111 45 | 6150 | 0.012602 | | 3 1 3 1 | 3 2 1 2 | 112 45 | 6261 | 0.014630 | | 3 1 3 1 | 5 2 1 2 | 114 45 | 6486 | 0.008775 | | 3 1 3 1 | 7 2 1 2 | 116 45 | 6715 | -0.009123 | | 3 1 3 1 | 1 3 1 2 | 110 46 | 6041 | 0.008790 | | 3 1 3 1 | 2 3 1 2 | 111 46 | 6151 | 0.017089 | | 3 1 3 1 | 2 4 1 2 | 111 47 | 6152 | 0.022376 | | 3 1 3 1 | 3 4 1 2 | 112 47 | 6263 | 0.014195 | | 3 1 3 1 | 2 7 1 2 | 111 50 | 6155 | -0.010227 | | 3 1 3 1 | 2 8 1 2 | 111 51 | 6156 | -0.012513 | | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.013929 | | 2 2 2 2 | 2 1 1 1 | 88 87 | 3915 | 0.040049 | | 2 2 2 2 | 5 1 1 1 | 91 87 | 4182 | -0.012256 | | 2 2 2 2 | 2 2 1 1 | 88 88 | 3916 | -0.012321 | | 2 2 2 2 | 3 2 1 1 | 89 88 | 4004 | -0.020450 | | 2 2 2 2 | 4 2 1 1 | 90 88 | 4093 | 0.022319 | | 2 2 2 2 | 5 2 1 1 | 91 88 | 4183 | -0.015611 | | 2 2 2 2 | 7 2 1 1 | 93 88 | 4366 | 0.020224 | | 2 2 2 2 | 9 2 1 1 | 95 88 | 4553 | -0.008838 | | 2 2 2 2 | 5 4 1 1 | 91 90 | 4185 | -0.009109 | | 3 2 3 2 | 2 1 1 1 | 111 87 | 6192 | -0.024849 | | 3 2 3 2 | 1 2 1 1 | 110 88 | 6083 | 0.024849 | | 3 2 3 2 | 4 2 1 1 | 113 88 | 6416 | 0.010681 | | 3 2 3 2 | 2 4 1 1 | 111 90 | 6195 | -0.010681 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.013929 | | 3 3 3 3 | 2 1 1 1 | 111 110 | 6215 | -0.040049 | | 3 3 3 3 | 5 1 1 1 | 114 110 | 6551 | 0.012256 | | 3 3 3 3 | 2 2 1 1 | 111 111 | 6216 | 0.012321 | | 3 3 3 3 | 3 2 1 1 | 112 111 | 6327 | 0.020450 | | 3 3 3 3 | 4 2 1 1 | 113 111 | 6439 | -0.022319 | | 3 3 3 3 | 5 2 1 1 | 114 111 | 6552 | 0.015611 | | 3 3 3 3 | 7 2 1 1 | 116 111 | 6781 | -0.020224 | | 3 3 3 3 | 9 2 1 1 | 118 111 | 7014 | 0.008838 | | 3 3 3 3 | 5 4 1 1 | 114 113 | 6554 | 0.009109 | | 2 2 1 1 | 2 1 1 1 | 2 1 | 8780 | 0.009218 | | 2 2 1 1 | 2 2 2 1 | 25 2 | 9080 | 0.033787 | | 2 2 1 1 | 3 2 2 1 | 26 2 | 9105 | -0.011353 | | 2 2 1 1 | 5 2 2 1 | 28 2 | 9158 | 0.013074 | | 2 2 1 1 | 2 5 2 1 | 25 5 | 9083 | 0.009042 | | 2 2 1 1 | 3 2 2 2 | 26 25 | 9128 | 0.009752 | | 1 2 2 1 | 1 2 1 1 | 47 2 | 9861 | 0.015083 | | 1 2 2 1 | 2 2 1 1 | 48 2 | 9908 | -0.016983 | | 1 2 2 1 | 5 2 1 1 | 51 2 | 10055 | -0.020938 | | 1 2 2 1 | 6 2 1 1 | 52 2 | 10106 | 0.014802 | | 1 2 2 1 | 10 2 1 1 | 56 2 | 10320 | 0.013707 | | 1 2 2 1 | 5 2 1 2 | 51 25 | 10078 | 0.009492 | | 1 2 2 1 | 1 3 1 2 | 47 26 | 9885 | 0.009897 | | 4 2 3 1 | 1 2 1 1 | 90 2 | 12785 | 0.035374 | | 4 2 3 1 | 2 2 1 1 | 91 2 | 12875 | -0.016735 | | 4 2 3 1 | 1 2 1 2 | 90 25 | 12808 | -0.009635 | | 4 2 3 1 | 3 2 1 2 | 92 25 | 12989 | -0.019112 | | 1 1 2 2 | 1 1 1 1 | 47 47 | 9906 | -0.017581 | | 1 1 2 2 | 2 1 1 1 | 48 47 | 9953 | 0.010665 | | 1 1 2 2 | 4 1 1 1 | 50 47 | 10050 | 0.018734 | | 1 1 2 2 | 5 1 1 1 | 51 47 | 10100 | 0.022258 | | 1 1 2 2 | 5 2 1 1 | 51 48 | 10101 | -0.012508 | | 1 1 2 2 | 3 3 1 1 | 49 49 | 10003 | 0.009090 | | 1 1 2 2 | 5 4 1 1 | 51 50 | 10103 | -0.012007 | | 1 1 2 2 | 9 5 1 1 | 55 51 | 10314 | 0.012604 | | 1 1 2 2 | 12 5 1 1 | 58 51 | 10482 | -0.021427 | | 4 4 3 3 | 3 1 1 1 | 92 90 | 13054 | -0.021355 | | 3 3 1 1 | 2 1 1 1 | 2 1 | 13830 | -0.009218 | | 3 3 1 1 | 2 2 2 1 | 25 2 | 14130 | -0.033787 | | 3 3 1 1 | 3 2 2 1 | 26 2 | 14155 | 0.011353 | | 3 3 1 1 | 5 2 2 1 | 28 2 | 14208 | -0.013074 | | 3 3 1 1 | 2 5 2 1 | 25 5 | 14133 | -0.009042 | | 3 3 1 1 | 3 2 2 2 | 26 25 | 14178 | -0.009752 | | 4 3 2 1 | 1 2 1 1 | 47 2 | 14911 | -0.035374 | | 4 3 2 1 | 2 2 1 1 | 48 2 | 14958 | 0.016735 | | 4 3 2 1 | 1 2 1 2 | 47 25 | 14934 | 0.009635 | | 4 3 2 1 | 3 2 1 2 | 49 25 | 15029 | 0.019112 | | 1 3 3 1 | 1 2 1 1 | 58 2 | 15483 | -0.015083 | | 1 3 3 1 | 2 2 1 1 | 59 2 | 15541 | 0.016983 | | 1 3 3 1 | 5 2 1 1 | 62 2 | 15721 | -0.020938 | | 1 3 3 1 | 6 2 1 1 | 63 2 | 15783 | -0.014802 | | 1 3 3 1 | 10 2 1 1 | 67 2 | 16041 | 0.013707 | | 1 3 3 1 | 5 2 1 2 | 62 25 | 15744 | 0.009492 | | 1 3 3 1 | 1 3 1 2 | 58 26 | 15507 | -0.009897 | | 4 4 2 2 | 3 1 1 1 | 49 47 | 15051 | 0.021355 | | 1 1 3 3 | 1 1 1 1 | 58 58 | 15539 | 0.017581 | | 1 1 3 3 | 2 1 1 1 | 59 58 | 15597 | -0.010665 | | 1 1 3 3 | 4 1 1 1 | 61 58 | 15716 | -0.018734 | | 1 1 3 3 | 5 1 1 1 | 62 58 | 15777 | 0.022258 | | 1 1 3 3 | 5 2 1 1 | 62 59 | 15778 | -0.012508 | | 1 1 3 3 | 3 3 1 1 | 60 60 | 15658 | -0.009090 | | 1 1 3 3 | 5 4 1 1 | 62 61 | 15780 | -0.012007 | | 1 1 3 3 | 9 5 1 1 | 66 62 | 16035 | 0.012604 | | 1 1 3 3 | 12 5 1 1 | 69 62 | 16236 | 0.021427 | | 3 4 2 1 | 2 1 1 1 | 24 1 | 19155 | -0.022516 | | 3 4 2 1 | 2 2 1 1 | 24 2 | 19156 | 0.012335 | | 3 4 2 1 | 2 3 1 2 | 24 14 | 19168 | 0.012587 | | 2 4 3 1 | 2 1 1 1 | 47 1 | 19960 | 0.022516 | | 2 4 3 1 | 2 2 1 1 | 47 2 | 19961 | -0.012335 | | 2 4 3 1 | 2 3 1 2 | 47 14 | 19973 | -0.012587 | | 3 3 2 2 | 6 2 1 1 | 28 24 | 19280 | 0.016768 | | 2 3 3 2 | 2 1 1 1 | 47 23 | 19982 | 0.010101 | | 2 3 3 2 | 1 2 1 1 | 46 24 | 19937 | -0.010101 | | 2 3 3 2 | 6 2 1 1 | 51 24 | 20177 | 0.012387 | | 2 3 3 2 | 2 6 1 1 | 47 28 | 19987 | -0.012387 | | 2 2 3 3 | 6 2 1 1 | 51 47 | 20200 | -0.016768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.195171 Printed all double excitations greater than 0.008737 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= 0.503997 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.428102 11.649243 2 0.504050 13.715897 Converged root to diff. -0.000053 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.855146024850512 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5434 % Double Excitation Contribution : 5.4566 % ||T1||/||T2|| : 4.1625 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.904936 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | 0.065635 | | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.061025 | | 1 1 1 1 | 4 1 2 2 | 47 44 | 1125 | -0.052964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9109 Printed all single excitations greater than 0.194467 Printed all double excitations greater than 0.046719 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5677 % Double Excitation Contribution : 4.4323 % ||T1||/||T2|| : 4.6434 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.676816 | | 3 3 | 1 1 | 110 | | -0.676816 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.058682 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.058682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.195517 Printed all double excitations greater than 0.042106 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.428102 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.428227 11.652640 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.428227 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.428227 11.652637 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.930969458172171 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5741 % Double Excitation Contribution : 5.4259 % ||T1||/||T2|| : 4.1750 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.905071 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | 0.065319 | | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.060816 | | 1 1 1 1 | 4 1 2 2 | 47 44 | 1125 | -0.052797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9110 Printed all single excitations greater than 0.194498 Printed all double excitations greater than 0.046587 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 42580 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.492812 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3293602621 8.9623486352 2 0.4724427129 12.8558201771 3 0.4915526675 13.3758284950 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.029835728502974 @@ 1 2 -459.886753277722562 @@ 1 3 -459.867643323084792 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9920 % Double Excitation Contribution (+/-): 0.2166 % / 0.7914 % ||T1||/||T2|| : 9.9100 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.861931 | | 1 1 | 2 2 | 45 | | -0.364197 | | 1 1 | 4 2 | 47 | | -0.281540 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | 0.022611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.198989 Printed all double excitations greater than 0.020080 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9124 % Double Excitation Contribution (+/-): 0.3806 % / 0.7070 % ||T1||/||T2|| : 9.5366 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.654235 | | 2 2 | 2 1 | 88 | | -0.217940 | | 3 3 | 1 1 | 110 | | 0.654235 | | 3 3 | 2 1 | 111 | | -0.217940 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.035043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.198909 Printed all double excitations greater than 0.020857 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6741 % Double Excitation Contribution (+/-): 0.2641 % / 1.0618 % ||T1||/||T2|| : 8.6266 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | -0.670917 | | 3 3 | 1 1 | 110 | | 0.670917 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | -0.043830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.198670 Printed all double excitations greater than 0.023030 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= 0.491553 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.329360 8.962339 2 0.472442 12.855800 3 0.491552 13.375805 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.867644182530910 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9920 % Double Excitation Contribution (+/-): 0.2166 % / 0.7914 % ||T1||/||T2|| : 9.9100 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.861931 | | 1 1 | 2 2 | 45 | | -0.364197 | | 1 1 | 4 2 | 47 | | -0.281540 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | 0.022611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.198989 Printed all double excitations greater than 0.020080 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9124 % Double Excitation Contribution (+/-): 0.3806 % / 0.7070 % ||T1||/||T2|| : 9.5366 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.654235 | | 2 2 | 2 1 | 88 | | -0.217940 | | 3 3 | 1 1 | 110 | | 0.654235 | | 3 3 | 2 1 | 111 | | -0.217940 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.035043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.198909 Printed all double excitations greater than 0.020857 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6741 % Double Excitation Contribution (+/-): 0.2641 % / 1.0618 % ||T1||/||T2|| : 8.6266 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | -0.670917 | | 3 3 | 1 1 | 110 | | 0.670917 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | -0.043830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.198670 Printed all double excitations greater than 0.023030 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= 0.472442 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.329374 8.962729 2 0.472454 12.856128 Converged root to diff. -0.000012 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.886741970835658 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9930 % Double Excitation Contribution (+/-): 0.2163 % / 0.7907 % ||T1||/||T2|| : 9.9149 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.861941 | | 1 1 | 2 2 | 45 | | -0.364195 | | 1 1 | 4 2 | 47 | | -0.281534 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | 0.022598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.198990 Printed all double excitations greater than 0.020070 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9138 % Double Excitation Contribution (+/-): 0.3799 % / 0.7062 % ||T1||/||T2|| : 9.5430 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.654243 | | 2 2 | 2 1 | 88 | | -0.217940 | | 3 3 | 1 1 | 110 | | 0.654243 | | 3 3 | 2 1 | 111 | | -0.217940 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.035003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.198911 Printed all double excitations greater than 0.020844 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.329374 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.329484 8.965722 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.329484 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.329484 8.965723 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -460.029711737298555 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0014 % Double Excitation Contribution (+/-): 0.2143 % / 0.7843 % ||T1||/||T2|| : 9.9570 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.861972 | | 1 1 | 2 2 | 45 | | -0.364199 | | 1 1 | 4 2 | 47 | | -0.281554 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | 0.022489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.198999 Printed all double excitations greater than 0.019986 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.471822 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2623687802 7.1394176825 2 0.4233503264 11.5199483883 3 0.4696126454 12.7788101241 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.096827210399226 @@ 2 2 -459.935845664149269 @@ 2 3 -459.889583345182075 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2665 % Double Excitation Contribution : 6.7335 % ||T1||/||T2|| : 3.7217 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.899721 | | 1 2 | 2 1 | 48 | | -0.256911 | | 1 2 | 4 1 | 50 | | -0.214386 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | 0.104720 | | 2 1 1 1 | 19 19 1 2 | 19 62 | 6119 | -0.060198 | | 1 1 2 1 | 27 18 1 2 | 73 61 | 6073 | 0.054176 | | 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.060017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.193149 Printed all double excitations greater than 0.051898 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2866 % Double Excitation Contribution : 5.7134 % ||T1||/||T2|| : 4.0624 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.263988 | | 1 2 | 2 1 | 48 | | 0.772411 | | 1 2 | 3 1 | 49 | | 0.502604 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.051939 | | 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | 0.062980 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.070450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.194203 Printed all double excitations greater than 0.047805 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7985 % Double Excitation Contribution : 5.2015 % ||T1||/||T2|| : 4.2691 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | -0.504376 | | 1 2 | 3 1 | 49 | | 0.820965 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.048198 | | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.079332 | | 2 1 1 1 | 23 22 2 2 | 46 65 | 6446 | 0.056620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.194729 Printed all double excitations greater than 0.045614 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= 0.469613 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262372 7.139498 2 0.423351 11.519965 3 0.469613 12.778827 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.889582737218177 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2665 % Double Excitation Contribution : 6.7335 % ||T1||/||T2|| : 3.7217 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.899724 | | 1 2 | 2 1 | 48 | | -0.256902 | | 1 2 | 4 1 | 50 | | -0.214386 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | 0.104720 | | 2 1 1 1 | 19 19 1 2 | 19 62 | 6119 | -0.060198 | | 1 1 2 1 | 27 18 1 2 | 73 61 | 6073 | 0.054176 | | 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.060018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.193149 Printed all double excitations greater than 0.051898 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2866 % Double Excitation Contribution : 5.7134 % ||T1||/||T2|| : 4.0624 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.263977 | | 1 2 | 2 1 | 48 | | 0.772419 | | 1 2 | 3 1 | 49 | | 0.502597 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.051939 | | 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | 0.062981 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.070451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.194203 Printed all double excitations greater than 0.047805 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7985 % Double Excitation Contribution : 5.2015 % ||T1||/||T2|| : 4.2691 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | -0.504362 | | 1 2 | 3 1 | 49 | | 0.820974 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.048197 | | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.079333 | | 2 1 1 1 | 23 22 2 2 | 46 65 | 6446 | 0.056621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.194729 Printed all double excitations greater than 0.045614 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= 0.423351 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262463 7.141983 2 0.423404 11.521402 Converged root to diff. -0.000053 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.935792227616162 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2927 % Double Excitation Contribution : 6.7073 % ||T1||/||T2|| : 3.7295 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.899912 | | 1 2 | 2 1 | 48 | | -0.256798 | | 1 2 | 4 1 | 50 | | -0.214350 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | 0.104354 | | 2 1 1 1 | 19 19 1 2 | 19 62 | 6119 | -0.060068 | | 1 1 2 1 | 27 18 1 2 | 73 61 | 6073 | 0.054108 | | 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.059797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.193176 Printed all double excitations greater than 0.051797 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3108 % Double Excitation Contribution : 5.6892 % ||T1||/||T2|| : 4.0715 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.263914 | | 1 2 | 2 1 | 48 | | 0.772578 | | 1 2 | 3 1 | 49 | | 0.502625 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.051801 | | 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | 0.062732 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.070202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.194228 Printed all double excitations greater than 0.047704 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.262463 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262760 7.150063 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.262760 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262760 7.150053 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -460.096436363297926 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3750 % Double Excitation Contribution : 6.6250 % ||T1||/||T2|| : 3.7542 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.900472 | | 1 2 | 2 1 | 48 | | -0.256529 | | 1 2 | 4 1 | 50 | | -0.214286 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | 0.103118 | | 2 1 1 1 | 19 19 1 2 | 19 62 | 6119 | -0.059624 | | 1 1 2 1 | 27 18 1 2 | 73 61 | 6073 | 0.053882 | | 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.059162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.193261 Printed all double excitations greater than 0.051478 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.463280 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2428734770 6.6089234960 2 0.4046792516 11.0118825984 3 0.4614530507 12.5567762566 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.116322513630507 @@ 2 2 -459.954516738945756 @@ 2 3 -459.897742939924967 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3768 % Double Excitation Contribution (+/-): 0.2411 % / 1.3821 % ||T1||/||T2|| : 7.7850 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.901818 | | 1 2 | 2 1 | 48 | | -0.308352 | | 1 2 | 4 1 | 50 | | -0.244560 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | -0.044409 | | 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | 0.028086 | | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.031716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.198370 Printed all double excitations greater than 0.025481 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5017 % Double Excitation Contribution (+/-): 0.3333 % / 1.1650 % ||T1||/||T2|| : 8.1082 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.296640 | | 1 2 | 2 1 | 48 | | 0.747702 | | 1 2 | 3 1 | 49 | | 0.550275 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | -0.030298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.198496 Printed all double excitations greater than 0.024481 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4257 % Double Excitation Contribution (+/-): 0.3422 % / 1.2321 % ||T1||/||T2|| : 7.9069 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | -0.542426 | | 1 2 | 3 1 | 49 | | 0.810539 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.030389 | | 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | -0.031631 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | -0.028572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198419 Printed all double excitations greater than 0.025095 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= 0.461453 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242873 6.608900 2 0.404677 11.011819 3 0.461451 12.556716 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.897745154498466 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3768 % Double Excitation Contribution (+/-): 0.2411 % / 1.3821 % ||T1||/||T2|| : 7.7850 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.901821 | | 1 2 | 2 1 | 48 | | -0.308344 | | 1 2 | 4 1 | 50 | | -0.244560 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | -0.044409 | | 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | 0.028087 | | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.031716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.198370 Printed all double excitations greater than 0.025481 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5017 % Double Excitation Contribution (+/-): 0.3333 % / 1.1650 % ||T1||/||T2|| : 8.1082 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.296629 | | 1 2 | 2 1 | 48 | | 0.747713 | | 1 2 | 3 1 | 49 | | 0.550264 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | -0.030298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.198496 Printed all double excitations greater than 0.024481 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4257 % Double Excitation Contribution (+/-): 0.3422 % / 1.2321 % ||T1||/||T2|| : 7.9069 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | -0.542412 | | 1 2 | 3 1 | 49 | | 0.810550 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.030388 | | 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | -0.031632 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | -0.028572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198419 Printed all double excitations greater than 0.025095 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= 0.404677 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242958 6.611232 2 0.404722 11.013043 Converged root to diff. -0.000045 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.954474077690747 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3847 % Double Excitation Contribution (+/-): 0.2397 % / 1.3755 % ||T1||/||T2|| : 7.8044 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.901918 | | 1 2 | 2 1 | 48 | | -0.308241 | | 1 2 | 4 1 | 50 | | -0.244514 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | -0.044207 | | 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | 0.028014 | | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.031569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.198378 Printed all double excitations greater than 0.025419 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5102 % Double Excitation Contribution (+/-): 0.3308 % / 1.1589 % ||T1||/||T2|| : 8.1317 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.296554 | | 1 2 | 2 1 | 48 | | 0.747814 | | 1 2 | 3 1 | 49 | | 0.550251 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | -0.030156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.198505 Printed all double excitations greater than 0.024411 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.242958 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243190 6.617545 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.243190 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243190 6.617547 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -460.116005617412611 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4053 % Double Excitation Contribution (+/-): 0.2365 % / 1.3582 % ||T1||/||T2|| : 7.8553 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.902138 | | 1 2 | 2 1 | 48 | | -0.308034 | | 1 2 | 4 1 | 50 | | -0.244423 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | -0.043653 | | 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | 0.027807 | | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.031209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.198399 Printed all double excitations greater than 0.025257 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.471822 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2623687802 7.1394176825 2 0.4233503264 11.5199483883 3 0.4696126454 12.7788101241 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.096827210399283 @@ 3 2 -459.935845664149326 @@ 3 3 -459.889583345182132 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2665 % Double Excitation Contribution : 6.7335 % ||T1||/||T2|| : 3.7217 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.899721 | | 1 3 | 2 1 | 59 | | -0.256911 | | 1 3 | 4 1 | 61 | | -0.214386 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 33 2 2 | 25 76 | 7525 | 0.054176 | | 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.060017 | | 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | 0.104720 | | 1 1 3 1 | 14 33 1 2 | 71 76 | 7571 | -0.060198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.193149 Printed all double excitations greater than 0.051898 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2866 % Double Excitation Contribution : 5.7134 % ||T1||/||T2|| : 4.0624 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.263988 | | 1 3 | 2 1 | 59 | | 0.772411 | | 1 3 | 3 1 | 60 | | 0.502604 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | 0.062980 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.070450 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.051939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.194203 Printed all double excitations greater than 0.047805 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7985 % Double Excitation Contribution : 5.2015 % ||T1||/||T2|| : 4.2691 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | -0.504376 | | 1 3 | 3 1 | 60 | | 0.820965 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.048198 | | 1 1 3 1 | 18 36 1 2 | 75 79 | 7875 | 0.056620 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.079332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.194729 Printed all double excitations greater than 0.045614 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= 0.469613 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262372 7.139498 2 0.423351 11.519965 3 0.469613 12.778827 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.889582737218234 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2665 % Double Excitation Contribution : 6.7335 % ||T1||/||T2|| : 3.7217 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.899724 | | 1 3 | 2 1 | 59 | | -0.256902 | | 1 3 | 4 1 | 61 | | -0.214386 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 33 2 2 | 25 76 | 7525 | 0.054176 | | 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.060018 | | 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | 0.104720 | | 1 1 3 1 | 14 33 1 2 | 71 76 | 7571 | -0.060198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.193149 Printed all double excitations greater than 0.051898 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2866 % Double Excitation Contribution : 5.7134 % ||T1||/||T2|| : 4.0624 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.263977 | | 1 3 | 2 1 | 59 | | 0.772419 | | 1 3 | 3 1 | 60 | | 0.502597 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | 0.062981 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.070451 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.051939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.194203 Printed all double excitations greater than 0.047805 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7985 % Double Excitation Contribution : 5.2015 % ||T1||/||T2|| : 4.2691 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | -0.504362 | | 1 3 | 3 1 | 60 | | 0.820974 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.048197 | | 1 1 3 1 | 18 36 1 2 | 75 79 | 7875 | 0.056621 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.079333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.194729 Printed all double excitations greater than 0.045614 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= 0.423351 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262463 7.141983 2 0.423404 11.521402 Converged root to diff. -0.000053 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.935792227616218 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2927 % Double Excitation Contribution : 6.7073 % ||T1||/||T2|| : 3.7295 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.899912 | | 1 3 | 2 1 | 59 | | -0.256798 | | 1 3 | 4 1 | 61 | | -0.214350 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 33 2 2 | 25 76 | 7525 | 0.054108 | | 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.059797 | | 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | 0.104354 | | 1 1 3 1 | 14 33 1 2 | 71 76 | 7571 | -0.060068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.193176 Printed all double excitations greater than 0.051797 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3108 % Double Excitation Contribution : 5.6892 % ||T1||/||T2|| : 4.0715 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.263914 | | 1 3 | 2 1 | 59 | | 0.772578 | | 1 3 | 3 1 | 60 | | 0.502625 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | 0.062732 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.070202 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.051801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.194228 Printed all double excitations greater than 0.047704 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.262463 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262760 7.150063 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.262760 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262760 7.150053 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -460.096436363297983 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3750 % Double Excitation Contribution : 6.6250 % ||T1||/||T2|| : 3.7542 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.900472 | | 1 3 | 2 1 | 59 | | -0.256529 | | 1 3 | 4 1 | 61 | | -0.214286 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 33 2 2 | 25 76 | 7525 | 0.053882 | | 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.059162 | | 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | 0.103118 | | 1 1 3 1 | 14 33 1 2 | 71 76 | 7571 | -0.059624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.193261 Printed all double excitations greater than 0.051478 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.463280 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2428734770 6.6089234960 2 0.4046792516 11.0118825984 3 0.4614530507 12.5567762566 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.116322513630507 @@ 3 2 -459.954516738945813 @@ 3 3 -459.897742939925081 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3768 % Double Excitation Contribution (+/-): 0.2411 % / 1.3821 % ||T1||/||T2|| : 7.7850 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.901818 | | 1 3 | 2 1 | 59 | | -0.308352 | | 1 3 | 4 1 | 61 | | -0.244560 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.031716 | | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | -0.044409 | | 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | 0.028086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.198370 Printed all double excitations greater than 0.025481 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5017 % Double Excitation Contribution (+/-): 0.3333 % / 1.1650 % ||T1||/||T2|| : 8.1082 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.296640 | | 1 3 | 2 1 | 59 | | 0.747702 | | 1 3 | 3 1 | 60 | | 0.550275 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | -0.030298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.198496 Printed all double excitations greater than 0.024481 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4257 % Double Excitation Contribution (+/-): 0.3422 % / 1.2321 % ||T1||/||T2|| : 7.9069 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | -0.542426 | | 1 3 | 3 1 | 60 | | 0.810539 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.030389 | | 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | -0.028572 | | 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | -0.031631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198419 Printed all double excitations greater than 0.025095 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= 0.461453 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242873 6.608900 2 0.404677 11.011819 3 0.461451 12.556716 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.897745154498466 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3768 % Double Excitation Contribution (+/-): 0.2411 % / 1.3821 % ||T1||/||T2|| : 7.7850 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.901821 | | 1 3 | 2 1 | 59 | | -0.308344 | | 1 3 | 4 1 | 61 | | -0.244560 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.031716 | | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | -0.044409 | | 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | 0.028087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.198370 Printed all double excitations greater than 0.025481 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5017 % Double Excitation Contribution (+/-): 0.3333 % / 1.1650 % ||T1||/||T2|| : 8.1082 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.296629 | | 1 3 | 2 1 | 59 | | 0.747713 | | 1 3 | 3 1 | 60 | | 0.550264 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | -0.030298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.198496 Printed all double excitations greater than 0.024481 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4257 % Double Excitation Contribution (+/-): 0.3422 % / 1.2321 % ||T1||/||T2|| : 7.9069 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | -0.542412 | | 1 3 | 3 1 | 60 | | 0.810550 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.030388 | | 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | -0.028572 | | 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | -0.031632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198419 Printed all double excitations greater than 0.025095 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= 0.404677 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242958 6.611232 2 0.404722 11.013043 Converged root to diff. -0.000045 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.954474077690804 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3847 % Double Excitation Contribution (+/-): 0.2397 % / 1.3755 % ||T1||/||T2|| : 7.8044 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.901918 | | 1 3 | 2 1 | 59 | | -0.308241 | | 1 3 | 4 1 | 61 | | -0.244514 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.031569 | | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | -0.044207 | | 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | 0.028014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.198378 Printed all double excitations greater than 0.025419 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5102 % Double Excitation Contribution (+/-): 0.3308 % / 1.1589 % ||T1||/||T2|| : 8.1317 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.296554 | | 1 3 | 2 1 | 59 | | 0.747814 | | 1 3 | 3 1 | 60 | | 0.550251 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | -0.030156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.198505 Printed all double excitations greater than 0.024411 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.242958 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243190 6.617545 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.243190 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243190 6.617547 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -460.116005617412668 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4053 % Double Excitation Contribution (+/-): 0.2365 % / 1.3582 % ||T1||/||T2|| : 7.8553 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.902138 | | 1 3 | 2 1 | 59 | | -0.308034 | | 1 3 | 4 1 | 61 | | -0.244423 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.031209 | | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | -0.043653 | | 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | 0.027807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.198399 Printed all double excitations greater than 0.025257 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 19044 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.545985 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5040006677 13.7145558108 2 0.5066359367 13.7862651290 3 0.5447555636 14.8235529425 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.855195322893394 @@ 4 2 -459.852560053859349 @@ 4 3 -459.814440426961937 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8136 % Double Excitation Contribution : 5.1864 % ||T1||/||T2|| : 4.2756 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.674135 | | 3 2 | 1 1 | 23 | | 0.674135 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.054305 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.062877 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.054305 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.062877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.194745 Printed all double excitations greater than 0.045547 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9993 % Double Excitation Contribution : 5.0007 % ||T1||/||T2|| : 4.3586 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.667722 | | 3 2 | 1 1 | 23 | | 0.667722 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.051279 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.051279 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.051279 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.051279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9499 Printed all single excitations greater than 0.194935 Printed all double excitations greater than 0.044725 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0711 % Double Excitation Contribution : 4.9289 % ||T1||/||T2|| : 4.3919 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.662781 | | 3 2 | 2 1 | 24 | | -0.662781 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | -0.010587 | | 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | -0.010960 | | 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | 0.010587 | | 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | 0.010960 | | 4 2 2 1 | 1 2 1 1 | 47 2 | 147 | -0.014328 | | 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | 0.016799 | | 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | 0.035930 | | 4 2 2 1 | 6 2 1 1 | 52 2 | 152 | -0.014652 | | 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | -0.016886 | | 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | -0.010679 | | 4 2 2 1 | 1 3 1 2 | 47 26 | 2547 | -0.009778 | | 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | -0.035930 | | 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | 0.016886 | | 1 2 3 1 | 1 2 1 2 | 58 25 | 2458 | 0.019068 | | 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | 0.010679 | | 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | 0.019068 | | 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | 0.035930 | | 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | -0.010679 | | 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | -0.016886 | | 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | -0.019068 | | 3 1 1 2 | 2 12 1 1 | 2 58 | 5702 | 0.014328 | | 3 1 1 2 | 3 12 2 1 | 26 58 | 5726 | 0.009778 | | 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | -0.016799 | | 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | 0.035930 | | 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | -0.010679 | | 3 1 1 2 | 2 17 1 1 | 2 63 | 6202 | 0.014652 | | 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | -0.016886 | | 3 1 1 2 | 2 23 2 1 | 25 69 | 6825 | 0.019068 | | 4 1 2 2 | 1 1 1 1 | 47 47 | 4647 | 0.025416 | | 4 1 2 2 | 2 1 1 1 | 48 47 | 4648 | -0.013844 | | 4 1 2 2 | 4 1 1 1 | 50 47 | 4650 | -0.013604 | | 4 1 2 2 | 9 1 1 1 | 55 47 | 4655 | 0.012868 | | 4 1 2 2 | 5 12 1 1 | 51 58 | 5751 | 0.025416 | | 4 1 2 2 | 5 13 1 1 | 51 59 | 5851 | -0.013844 | | 4 1 2 2 | 5 15 1 1 | 51 61 | 6051 | -0.013604 | | 4 1 2 2 | 1 16 1 1 | 47 62 | 6147 | 0.025416 | | 4 1 2 2 | 2 16 1 1 | 48 62 | 6148 | -0.013844 | | 4 1 2 2 | 4 16 1 1 | 50 62 | 6150 | -0.013604 | | 4 1 2 2 | 9 16 1 1 | 55 62 | 6155 | 0.012868 | | 4 1 2 2 | 5 20 1 1 | 51 66 | 6551 | 0.012868 | | 1 1 3 2 | 33 12 1 1 | 90 58 | 5790 | -0.025416 | | 1 1 3 2 | 33 13 1 1 | 90 59 | 5890 | 0.013844 | | 1 1 3 2 | 33 15 1 1 | 90 61 | 6090 | 0.013604 | | 1 1 3 2 | 33 20 1 1 | 90 66 | 6590 | -0.012868 | | 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | 0.022839 | | 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | -0.012409 | | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.014744 | | 4 1 1 1 | 9 3 2 2 | 20 46 | 13080 | -0.025989 | | 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | 0.010875 | | 4 1 1 1 | 11 3 2 2 | 22 46 | 13082 | 0.016341 | | 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | -0.011286 | | 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | -0.023625 | | 4 1 1 1 | 8 4 2 2 | 19 47 | 13147 | 0.010966 | | 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.013128 | | 4 1 1 1 | 5 5 2 2 | 16 48 | 13212 | -0.022252 | | 4 1 1 1 | 6 5 2 2 | 17 48 | 13213 | 0.014237 | | 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | 0.013783 | | 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | 0.014106 | | 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | 0.008999 | | 4 1 1 1 | 7 10 1 2 | 7 53 | 13543 | 0.009912 | | 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | 0.017147 | | 4 1 1 1 | 1 13 1 2 | 1 56 | 13741 | -0.009184 | | 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | -0.022839 | | 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | 0.012409 | | 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | -0.011961 | | 3 1 2 1 | 4 1 1 2 | 26 44 | 12950 | 0.009639 | | 3 1 2 1 | 1 2 1 2 | 23 45 | 13015 | -0.010700 | | 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | -0.018115 | | 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | 0.020074 | | 3 1 2 1 | 4 3 1 2 | 26 46 | 13086 | -0.009940 | | 3 1 2 1 | 5 3 1 2 | 27 46 | 13087 | -0.011686 | | 3 1 2 1 | 9 3 1 2 | 31 46 | 13091 | 0.011961 | | 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | 0.017147 | | 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | 0.011961 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.014744 | | 2 1 3 1 | 1 2 1 2 | 46 45 | 13038 | 0.013566 | | 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | 0.012216 | | 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | 0.022839 | | 2 1 3 1 | 5 2 1 2 | 50 45 | 13042 | -0.009116 | | 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | -0.012409 | | 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | -0.040502 | | 2 1 3 1 | 19 3 1 2 | 64 46 | 13124 | 0.010966 | | 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | 0.010483 | | 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.017880 | | 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | -0.017147 | | 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | -0.017147 | | 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | -0.011167 | | 4 2 1 2 | 2 3 1 1 | 2 89 | 15986 | -0.009639 | | 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | 0.018115 | | 4 2 1 2 | 11 4 2 1 | 22 90 | 16074 | -0.013566 | | 4 2 1 2 | 2 5 1 1 | 2 91 | 16122 | 0.009940 | | 4 2 1 2 | 3 5 1 1 | 3 91 | 16123 | 0.011686 | | 4 2 1 2 | 7 5 1 1 | 7 91 | 16127 | 0.011961 | | 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | 0.011167 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.014744 | | 3 2 2 2 | 22 3 1 1 | 44 89 | 16028 | 0.010700 | | 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | -0.012216 | | 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | 0.022839 | | 3 2 2 2 | 4 4 1 1 | 26 90 | 16078 | 0.009116 | | 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | -0.012409 | | 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | 0.023625 | | 3 2 2 2 | 18 5 1 1 | 40 91 | 16160 | -0.010966 | | 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.013128 | | 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | -0.017147 | | 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | -0.014106 | | 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | -0.008999 | | 3 2 2 2 | 6 11 1 1 | 28 97 | 16556 | -0.009912 | | 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | -0.017147 | | 3 2 2 2 | 23 14 1 1 | 45 100 | 16777 | 0.009184 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.014744 | | 2 2 3 2 | 19 4 1 1 | 64 90 | 16116 | 0.025989 | | 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | -0.010875 | | 2 2 3 2 | 21 4 1 1 | 66 90 | 16118 | -0.016341 | | 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | -0.020074 | | 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | 0.040502 | | 2 2 3 2 | 18 5 1 1 | 63 91 | 16183 | -0.010966 | | 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | -0.010483 | | 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.017880 | | 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | 0.017147 | | 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | 0.011286 | | 2 2 3 2 | 15 6 1 1 | 60 92 | 16248 | 0.022252 | | 2 2 3 2 | 16 6 1 1 | 61 92 | 16249 | -0.014237 | | 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | -0.013783 | | 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | 0.017147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.195009 Printed all double excitations greater than 0.008880 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= 0.544756 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.504001 13.714575 2 0.506636 13.786279 3 0.544756 14.823571 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 -459.814439745515813 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8136 % Double Excitation Contribution : 5.1864 % ||T1||/||T2|| : 4.2756 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.674135 | | 3 2 | 1 1 | 23 | | 0.674135 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.054305 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.062877 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.054305 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.062877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.194745 Printed all double excitations greater than 0.045547 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9993 % Double Excitation Contribution : 5.0007 % ||T1||/||T2|| : 4.3586 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.667722 | | 3 2 | 1 1 | 23 | | 0.667722 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.051279 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.051279 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.051279 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.051279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9499 Printed all single excitations greater than 0.194935 Printed all double excitations greater than 0.044725 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0711 % Double Excitation Contribution : 4.9289 % ||T1||/||T2|| : 4.3919 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.662782 | | 3 2 | 2 1 | 24 | | -0.662781 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | -0.010587 | | 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | -0.010960 | | 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | 0.010587 | | 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | 0.010960 | | 4 2 2 1 | 1 2 1 1 | 47 2 | 147 | -0.014328 | | 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | 0.016799 | | 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | 0.035930 | | 4 2 2 1 | 6 2 1 1 | 52 2 | 152 | -0.014652 | | 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | -0.016886 | | 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | -0.010679 | | 4 2 2 1 | 1 3 1 2 | 47 26 | 2547 | -0.009778 | | 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | -0.035930 | | 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | 0.016886 | | 1 2 3 1 | 1 2 1 2 | 58 25 | 2458 | 0.019068 | | 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | 0.010679 | | 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | 0.019068 | | 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | 0.035930 | | 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | -0.010679 | | 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | -0.016886 | | 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | -0.019068 | | 3 1 1 2 | 2 12 1 1 | 2 58 | 5702 | 0.014328 | | 3 1 1 2 | 3 12 2 1 | 26 58 | 5726 | 0.009778 | | 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | -0.016799 | | 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | 0.035930 | | 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | -0.010679 | | 3 1 1 2 | 2 17 1 1 | 2 63 | 6202 | 0.014652 | | 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | -0.016886 | | 3 1 1 2 | 2 23 2 1 | 25 69 | 6825 | 0.019068 | | 4 1 2 2 | 1 1 1 1 | 47 47 | 4647 | 0.025416 | | 4 1 2 2 | 2 1 1 1 | 48 47 | 4648 | -0.013844 | | 4 1 2 2 | 4 1 1 1 | 50 47 | 4650 | -0.013604 | | 4 1 2 2 | 9 1 1 1 | 55 47 | 4655 | 0.012868 | | 4 1 2 2 | 5 12 1 1 | 51 58 | 5751 | 0.025416 | | 4 1 2 2 | 5 13 1 1 | 51 59 | 5851 | -0.013844 | | 4 1 2 2 | 5 15 1 1 | 51 61 | 6051 | -0.013604 | | 4 1 2 2 | 1 16 1 1 | 47 62 | 6147 | 0.025416 | | 4 1 2 2 | 2 16 1 1 | 48 62 | 6148 | -0.013844 | | 4 1 2 2 | 4 16 1 1 | 50 62 | 6150 | -0.013604 | | 4 1 2 2 | 9 16 1 1 | 55 62 | 6155 | 0.012868 | | 4 1 2 2 | 5 20 1 1 | 51 66 | 6551 | 0.012868 | | 1 1 3 2 | 33 12 1 1 | 90 58 | 5790 | -0.025416 | | 1 1 3 2 | 33 13 1 1 | 90 59 | 5890 | 0.013844 | | 1 1 3 2 | 33 15 1 1 | 90 61 | 6090 | 0.013604 | | 1 1 3 2 | 33 20 1 1 | 90 66 | 6590 | -0.012868 | | 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | 0.022839 | | 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | -0.012409 | | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.014743 | | 4 1 1 1 | 9 3 2 2 | 20 46 | 13080 | -0.025989 | | 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | 0.010875 | | 4 1 1 1 | 11 3 2 2 | 22 46 | 13082 | 0.016341 | | 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | -0.011286 | | 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | -0.023625 | | 4 1 1 1 | 8 4 2 2 | 19 47 | 13147 | 0.010966 | | 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.013128 | | 4 1 1 1 | 5 5 2 2 | 16 48 | 13212 | -0.022252 | | 4 1 1 1 | 6 5 2 2 | 17 48 | 13213 | 0.014237 | | 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | 0.013783 | | 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | 0.014106 | | 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | 0.008999 | | 4 1 1 1 | 7 10 1 2 | 7 53 | 13543 | 0.009912 | | 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | 0.017147 | | 4 1 1 1 | 1 13 1 2 | 1 56 | 13741 | -0.009184 | | 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | -0.022839 | | 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | 0.012409 | | 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | -0.011961 | | 3 1 2 1 | 4 1 1 2 | 26 44 | 12950 | 0.009639 | | 3 1 2 1 | 1 2 1 2 | 23 45 | 13015 | -0.010700 | | 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | -0.018115 | | 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | 0.020074 | | 3 1 2 1 | 4 3 1 2 | 26 46 | 13086 | -0.009940 | | 3 1 2 1 | 5 3 1 2 | 27 46 | 13087 | -0.011686 | | 3 1 2 1 | 9 3 1 2 | 31 46 | 13091 | 0.011961 | | 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | 0.017147 | | 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | 0.011961 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.014743 | | 2 1 3 1 | 1 2 1 2 | 46 45 | 13038 | 0.013566 | | 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | 0.012216 | | 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | 0.022839 | | 2 1 3 1 | 5 2 1 2 | 50 45 | 13042 | -0.009116 | | 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | -0.012409 | | 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | -0.040502 | | 2 1 3 1 | 19 3 1 2 | 64 46 | 13124 | 0.010966 | | 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | 0.010483 | | 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.017880 | | 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | -0.017147 | | 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | -0.017147 | | 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | -0.011167 | | 4 2 1 2 | 2 3 1 1 | 2 89 | 15986 | -0.009639 | | 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | 0.018115 | | 4 2 1 2 | 11 4 2 1 | 22 90 | 16074 | -0.013566 | | 4 2 1 2 | 2 5 1 1 | 2 91 | 16122 | 0.009940 | | 4 2 1 2 | 3 5 1 1 | 3 91 | 16123 | 0.011686 | | 4 2 1 2 | 7 5 1 1 | 7 91 | 16127 | 0.011961 | | 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | 0.011167 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.014743 | | 3 2 2 2 | 22 3 1 1 | 44 89 | 16028 | 0.010700 | | 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | -0.012216 | | 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | 0.022839 | | 3 2 2 2 | 4 4 1 1 | 26 90 | 16078 | 0.009116 | | 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | -0.012409 | | 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | 0.023625 | | 3 2 2 2 | 18 5 1 1 | 40 91 | 16160 | -0.010966 | | 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.013128 | | 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | -0.017147 | | 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | -0.014106 | | 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | -0.008999 | | 3 2 2 2 | 6 11 1 1 | 28 97 | 16556 | -0.009912 | | 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | -0.017147 | | 3 2 2 2 | 23 14 1 1 | 45 100 | 16777 | 0.009184 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.014743 | | 2 2 3 2 | 19 4 1 1 | 64 90 | 16116 | 0.025989 | | 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | -0.010875 | | 2 2 3 2 | 21 4 1 1 | 66 90 | 16118 | -0.016341 | | 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | -0.020074 | | 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | 0.040502 | | 2 2 3 2 | 18 5 1 1 | 63 91 | 16183 | -0.010966 | | 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | -0.010483 | | 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.017880 | | 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | 0.017147 | | 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | 0.011286 | | 2 2 3 2 | 15 6 1 1 | 60 92 | 16248 | 0.022252 | | 2 2 3 2 | 16 6 1 1 | 61 92 | 16249 | -0.014237 | | 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | -0.013783 | | 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | 0.017147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.195009 Printed all double excitations greater than 0.008880 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= 0.506636 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.504046 13.715795 2 0.506674 13.787305 Converged root to diff. -0.000038 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.852521847134938 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8299 % Double Excitation Contribution : 5.1701 % ||T1||/||T2|| : 4.2828 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.674195 | | 3 2 | 1 1 | 23 | | 0.674195 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.054170 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.062759 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.054170 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.062759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.194761 Printed all double excitations greater than 0.045476 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0146 % Double Excitation Contribution : 4.9854 % ||T1||/||T2|| : 4.3656 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.667779 | | 3 2 | 1 1 | 23 | | 0.667779 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.051146 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.051146 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.051146 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.051146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9499 Printed all single excitations greater than 0.194951 Printed all double excitations greater than 0.044656 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.504046 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.504048 13.715836 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.855148266456922 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8299 % Double Excitation Contribution : 5.1701 % ||T1||/||T2|| : 4.2828 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.674195 | | 3 2 | 1 1 | 23 | | 0.674195 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.054170 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.062759 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.054170 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.062759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.194761 Printed all double excitations greater than 0.045476 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 38020 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.524744 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4915255047 13.3750893577 2 0.5078259419 13.8186468168 3 0.5241123674 14.2618229974 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.867670485881831 @@ 4 2 -459.851370048693411 @@ 4 3 -459.835083623234823 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6706 % Double Excitation Contribution (+/-): 0.2649 % / 1.0644 % ||T1||/||T2|| : 8.6154 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.670906 | | 3 2 | 1 1 | 23 | | 0.670906 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.024511 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.024511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.198666 Printed all double excitations greater than 0.023060 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4255 % Double Excitation Contribution (+/-): 0.2853 % / 1.2891 % ||T1||/||T2|| : 7.9066 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.682329 | | 3 2 | 1 1 | 23 | | 0.682329 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.030623 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.030623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.198419 Printed all double excitations greater than 0.025095 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7798 % Double Excitation Contribution (+/-): 0.2148 % / 1.0053 % ||T1||/||T2|| : 8.9976 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.662339 | | 3 2 | 2 1 | 24 | | 0.662339 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 1 | 25 1 | (-) 25 | -0.004488 | | 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.005633 | | 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | -0.005491 | | 3 2 1 1 | 1 2 1 2 | 1 25 | (-) 2401 | 0.004488 | | 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.005633 | | 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | 0.005491 | | 4 2 2 1 | 1 2 1 1 | 47 2 | (-) 147 | -0.004723 | | 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | 0.005736 | | 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | 0.009851 | | 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | -0.006531 | | 4 2 2 1 | 1 2 1 2 | 47 25 | (-) 2447 | -0.007914 | | 4 2 2 1 | 9 2 1 2 | 55 25 | (-) 2455 | -0.005936 | | 4 2 2 1 | 1 3 1 2 | 47 26 | (-) 2547 | 0.006542 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | 0.005920 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | -0.017953 | | 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | 0.008545 | | 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | 0.005031 | | 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | 0.009000 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | 0.005920 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | 0.017953 | | 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | -0.005031 | | 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | -0.008545 | | 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | -0.009000 | | 3 1 1 2 | 2 12 1 1 | 2 58 | (-) 5702 | 0.004723 | | 3 1 1 2 | 2 12 2 1 | 25 58 | (-) 5725 | 0.007914 | | 3 1 1 2 | 3 12 2 1 | 26 58 | (-) 5726 | -0.006542 | | 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | -0.005736 | | 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | 0.009851 | | 3 1 1 2 | 2 20 2 1 | 25 66 | (-) 6525 | 0.005936 | | 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | -0.006531 | | 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | 0.004876 | | 4 1 2 2 | 5 12 1 1 | 51 58 | (-) 5751 | -0.014701 | | 4 1 2 2 | 10 12 1 1 | 56 58 | (-) 5756 | 0.004547 | | 4 1 2 2 | 5 13 1 1 | 51 59 | (-) 5851 | 0.007410 | | 4 1 2 2 | 5 15 1 1 | 51 61 | (-) 6051 | 0.007801 | | 4 1 2 2 | 1 16 1 1 | 47 62 | (+) 6147 | -0.005006 | | 4 1 2 2 | 1 16 1 1 | 47 62 | (-) 6147 | -0.014701 | | 4 1 2 2 | 2 16 1 1 | 48 62 | (-) 6148 | 0.007410 | | 4 1 2 2 | 3 16 1 1 | 49 62 | (+) 6149 | -0.005279 | | 4 1 2 2 | 4 16 1 1 | 50 62 | (-) 6150 | 0.007801 | | 4 1 2 2 | 9 16 1 1 | 55 62 | (-) 6155 | -0.006597 | | 4 1 2 2 | 5 20 1 1 | 51 66 | (+) 6551 | 0.006133 | | 4 1 2 2 | 5 20 1 1 | 51 66 | (-) 6551 | -0.006597 | | 4 1 2 2 | 1 21 1 1 | 47 67 | (-) 6647 | 0.004547 | | 4 1 2 2 | 2 23 1 1 | 48 69 | (+) 6848 | -0.005095 | | 1 1 3 2 | 1 1 1 1 | 58 47 | (-) 4658 | -0.005479 | | 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | 0.004876 | | 1 1 3 2 | 33 23 1 1 | 90 69 | (-) 6890 | -0.005479 | | 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | -0.006974 | | 4 1 1 1 | 9 3 2 2 | 20 46 | (+) 13080 | 0.012404 | | 4 1 1 1 | 9 3 2 2 | 20 46 | (-) 13080 | -0.012204 | | 4 1 1 1 | 10 3 2 2 | 21 46 | (+) 13081 | -0.007284 | | 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | 0.005100 | | 4 1 1 1 | 11 3 2 2 | 22 46 | (-) 13082 | 0.008032 | | 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | -0.011950 | | 4 1 1 1 | 8 4 2 2 | 19 47 | (-) 13147 | 0.004842 | | 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.006613 | | 4 1 1 1 | 5 5 2 2 | 16 48 | (+) 13212 | 0.005249 | | 4 1 1 1 | 5 5 2 2 | 16 48 | (-) 13212 | -0.010635 | | 4 1 1 1 | 6 5 2 2 | 17 48 | (-) 13213 | 0.006816 | | 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | 0.006549 | | 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | 0.004737 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | 0.004620 | | 4 1 1 1 | 1 13 1 2 | 1 56 | (-) 13741 | -0.004631 | | 3 1 2 1 | 4 1 1 2 | 26 44 | (-) 12950 | 0.005578 | | 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | -0.006876 | | 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | -0.009135 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | -0.007943 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | 0.009686 | | 3 1 2 1 | 4 3 1 2 | 26 46 | (-) 13086 | -0.005027 | | 3 1 2 1 | 5 3 1 2 | 27 46 | (-) 13087 | -0.005766 | | 3 1 2 1 | 9 3 1 2 | 31 46 | (-) 13091 | 0.005959 | | 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.008714 | | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.007960 | | 2 1 3 1 | 1 2 1 2 | 46 45 | (-) 13038 | 0.006853 | | 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | 0.006032 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | 0.006893 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | 0.011840 | | 2 1 3 1 | 5 2 1 2 | 50 45 | (-) 13042 | -0.004565 | | 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | -0.006165 | | 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | -0.019130 | | 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.007931 | | 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.005956 | | 4 2 1 2 | 2 3 1 1 | 2 89 | (-) 15986 | 0.005578 | | 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | -0.009135 | | 4 2 1 2 | 11 4 2 1 | 22 90 | (-) 16074 | 0.006853 | | 4 2 1 2 | 2 5 1 1 | 2 91 | (-) 16122 | -0.005027 | | 4 2 1 2 | 3 5 1 1 | 3 91 | (-) 16123 | -0.005766 | | 4 2 1 2 | 7 5 1 1 | 7 91 | (-) 16127 | -0.005959 | | 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | -0.006974 | | 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | 0.006032 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | -0.006893 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | -0.011840 | | 3 2 2 2 | 4 4 1 1 | 26 90 | (-) 16078 | -0.004565 | | 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | 0.006165 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | 0.006876 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | -0.011950 | | 3 2 2 2 | 18 5 1 1 | 40 91 | (-) 16160 | 0.004842 | | 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.006613 | | 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.008714 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | 0.004737 | | 3 2 2 2 | 23 14 1 1 | 45 100 | (-) 16777 | -0.004631 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.007960 | | 2 2 3 2 | 19 4 1 1 | 64 90 | (+) 16116 | 0.012404 | | 2 2 3 2 | 19 4 1 1 | 64 90 | (-) 16116 | -0.012204 | | 2 2 3 2 | 20 4 1 1 | 65 90 | (+) 16117 | -0.007284 | | 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | 0.005100 | | 2 2 3 2 | 21 4 1 1 | 66 90 | (-) 16118 | 0.008032 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | -0.007943 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | 0.009686 | | 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | -0.019130 | | 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.007931 | | 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.005956 | | 2 2 3 2 | 15 6 1 1 | 60 92 | (+) 16248 | 0.005249 | | 2 2 3 2 | 15 6 1 1 | 60 92 | (-) 16248 | -0.010635 | | 2 2 3 2 | 16 6 1 1 | 61 92 | (-) 16249 | 0.006816 | | 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | 0.006549 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | 0.004620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9407 Printed all single excitations greater than 0.198776 Printed all double excitations greater than 0.004418 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= 0.524112 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.491525 13.375077 2 0.507825 13.818633 3 0.524112 14.261816 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 -459.835083875295425 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6706 % Double Excitation Contribution (+/-): 0.2649 % / 1.0644 % ||T1||/||T2|| : 8.6154 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.670906 | | 3 2 | 1 1 | 23 | | 0.670906 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.024511 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.024511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.198666 Printed all double excitations greater than 0.023060 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4255 % Double Excitation Contribution (+/-): 0.2853 % / 1.2891 % ||T1||/||T2|| : 7.9066 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.682329 | | 3 2 | 1 1 | 23 | | 0.682329 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.030623 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.030623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.198419 Printed all double excitations greater than 0.025095 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7798 % Double Excitation Contribution (+/-): 0.2148 % / 1.0053 % ||T1||/||T2|| : 8.9976 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.662339 | | 3 2 | 2 1 | 24 | | 0.662339 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 1 | 25 1 | (-) 25 | -0.004488 | | 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.005633 | | 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | -0.005491 | | 3 2 1 1 | 1 2 1 2 | 1 25 | (-) 2401 | 0.004488 | | 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.005633 | | 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | 0.005491 | | 4 2 2 1 | 1 2 1 1 | 47 2 | (-) 147 | -0.004723 | | 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | 0.005736 | | 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | 0.009851 | | 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | -0.006531 | | 4 2 2 1 | 1 2 1 2 | 47 25 | (-) 2447 | -0.007914 | | 4 2 2 1 | 9 2 1 2 | 55 25 | (-) 2455 | -0.005936 | | 4 2 2 1 | 1 3 1 2 | 47 26 | (-) 2547 | 0.006542 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | 0.005920 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | -0.017953 | | 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | 0.008545 | | 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | 0.005031 | | 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | 0.009000 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | 0.005920 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | 0.017953 | | 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | -0.005031 | | 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | -0.008545 | | 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | -0.009000 | | 3 1 1 2 | 2 12 1 1 | 2 58 | (-) 5702 | 0.004723 | | 3 1 1 2 | 2 12 2 1 | 25 58 | (-) 5725 | 0.007914 | | 3 1 1 2 | 3 12 2 1 | 26 58 | (-) 5726 | -0.006542 | | 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | -0.005736 | | 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | 0.009851 | | 3 1 1 2 | 2 20 2 1 | 25 66 | (-) 6525 | 0.005936 | | 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | -0.006531 | | 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | 0.004876 | | 4 1 2 2 | 5 12 1 1 | 51 58 | (-) 5751 | -0.014701 | | 4 1 2 2 | 10 12 1 1 | 56 58 | (-) 5756 | 0.004547 | | 4 1 2 2 | 5 13 1 1 | 51 59 | (-) 5851 | 0.007410 | | 4 1 2 2 | 5 15 1 1 | 51 61 | (-) 6051 | 0.007801 | | 4 1 2 2 | 1 16 1 1 | 47 62 | (+) 6147 | -0.005006 | | 4 1 2 2 | 1 16 1 1 | 47 62 | (-) 6147 | -0.014701 | | 4 1 2 2 | 2 16 1 1 | 48 62 | (-) 6148 | 0.007410 | | 4 1 2 2 | 3 16 1 1 | 49 62 | (+) 6149 | -0.005279 | | 4 1 2 2 | 4 16 1 1 | 50 62 | (-) 6150 | 0.007801 | | 4 1 2 2 | 9 16 1 1 | 55 62 | (-) 6155 | -0.006597 | | 4 1 2 2 | 5 20 1 1 | 51 66 | (+) 6551 | 0.006133 | | 4 1 2 2 | 5 20 1 1 | 51 66 | (-) 6551 | -0.006597 | | 4 1 2 2 | 1 21 1 1 | 47 67 | (-) 6647 | 0.004547 | | 4 1 2 2 | 2 23 1 1 | 48 69 | (+) 6848 | -0.005095 | | 1 1 3 2 | 1 1 1 1 | 58 47 | (-) 4658 | -0.005479 | | 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | 0.004876 | | 1 1 3 2 | 33 23 1 1 | 90 69 | (-) 6890 | -0.005479 | | 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | -0.006974 | | 4 1 1 1 | 9 3 2 2 | 20 46 | (+) 13080 | 0.012404 | | 4 1 1 1 | 9 3 2 2 | 20 46 | (-) 13080 | -0.012204 | | 4 1 1 1 | 10 3 2 2 | 21 46 | (+) 13081 | -0.007284 | | 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | 0.005100 | | 4 1 1 1 | 11 3 2 2 | 22 46 | (-) 13082 | 0.008032 | | 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | -0.011950 | | 4 1 1 1 | 8 4 2 2 | 19 47 | (-) 13147 | 0.004842 | | 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.006613 | | 4 1 1 1 | 5 5 2 2 | 16 48 | (+) 13212 | 0.005249 | | 4 1 1 1 | 5 5 2 2 | 16 48 | (-) 13212 | -0.010635 | | 4 1 1 1 | 6 5 2 2 | 17 48 | (-) 13213 | 0.006816 | | 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | 0.006549 | | 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | 0.004737 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | 0.004620 | | 4 1 1 1 | 1 13 1 2 | 1 56 | (-) 13741 | -0.004631 | | 3 1 2 1 | 4 1 1 2 | 26 44 | (-) 12950 | 0.005578 | | 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | -0.006876 | | 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | -0.009135 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | -0.007943 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | 0.009686 | | 3 1 2 1 | 4 3 1 2 | 26 46 | (-) 13086 | -0.005027 | | 3 1 2 1 | 5 3 1 2 | 27 46 | (-) 13087 | -0.005766 | | 3 1 2 1 | 9 3 1 2 | 31 46 | (-) 13091 | 0.005959 | | 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.008714 | | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.007960 | | 2 1 3 1 | 1 2 1 2 | 46 45 | (-) 13038 | 0.006853 | | 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | 0.006032 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | 0.006893 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | 0.011840 | | 2 1 3 1 | 5 2 1 2 | 50 45 | (-) 13042 | -0.004565 | | 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | -0.006165 | | 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | -0.019130 | | 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.007931 | | 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.005956 | | 4 2 1 2 | 2 3 1 1 | 2 89 | (-) 15986 | 0.005578 | | 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | -0.009135 | | 4 2 1 2 | 11 4 2 1 | 22 90 | (-) 16074 | 0.006853 | | 4 2 1 2 | 2 5 1 1 | 2 91 | (-) 16122 | -0.005027 | | 4 2 1 2 | 3 5 1 1 | 3 91 | (-) 16123 | -0.005766 | | 4 2 1 2 | 7 5 1 1 | 7 91 | (-) 16127 | -0.005959 | | 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | -0.006974 | | 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | 0.006032 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | -0.006893 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | -0.011840 | | 3 2 2 2 | 4 4 1 1 | 26 90 | (-) 16078 | -0.004565 | | 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | 0.006165 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | 0.006876 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | -0.011950 | | 3 2 2 2 | 18 5 1 1 | 40 91 | (-) 16160 | 0.004842 | | 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.006613 | | 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.008714 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | 0.004737 | | 3 2 2 2 | 23 14 1 1 | 45 100 | (-) 16777 | -0.004631 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.007960 | | 2 2 3 2 | 19 4 1 1 | 64 90 | (+) 16116 | 0.012404 | | 2 2 3 2 | 19 4 1 1 | 64 90 | (-) 16116 | -0.012204 | | 2 2 3 2 | 20 4 1 1 | 65 90 | (+) 16117 | -0.007284 | | 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | 0.005100 | | 2 2 3 2 | 21 4 1 1 | 66 90 | (-) 16118 | 0.008032 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | -0.007943 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | 0.009686 | | 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | -0.019130 | | 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.007931 | | 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.005956 | | 2 2 3 2 | 15 6 1 1 | 60 92 | (+) 16248 | 0.005249 | | 2 2 3 2 | 15 6 1 1 | 60 92 | (-) 16248 | -0.010635 | | 2 2 3 2 | 16 6 1 1 | 61 92 | (-) 16249 | 0.006816 | | 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | 0.006549 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | 0.004620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9407 Printed all single excitations greater than 0.198776 Printed all double excitations greater than 0.004418 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= 0.507825 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.491540 13.375479 2 0.507844 13.819148 Converged root to diff. -0.000019 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.851351637355663 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6723 % Double Excitation Contribution (+/-): 0.2645 % / 1.0631 % ||T1||/||T2|| : 8.6208 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.670912 | | 3 2 | 1 1 | 23 | | 0.670912 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.024488 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.024488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.198668 Printed all double excitations greater than 0.023045 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4277 % Double Excitation Contribution (+/-): 0.2848 % / 1.2874 % ||T1||/||T2|| : 7.9122 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.682342 | | 3 2 | 1 1 | 23 | | 0.682342 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.030598 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.030598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.198421 Printed all double excitations greater than 0.025078 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.491540 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.491529 13.375172 Converged root to diff. 0.000011 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.867667445822576 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6723 % Double Excitation Contribution (+/-): 0.2645 % / 1.0631 % ||T1||/||T2|| : 8.6208 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.670912 | | 3 2 | 1 1 | 23 | | 0.670912 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.024488 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.024488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.198668 Printed all double excitations greater than 0.023045 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -460.1048825613 Total MP2 energy: -460.3302075156 Total CC2 energy: -460.3309547354 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4336851 | 11.80117 | 95182.866 | 96.91 | | ^1A1 | 2 | 0.5091773 | 13.85542 | 111751.508 | 97.32 | | ^1A1 | 3 | 0.5526972 | 15.03966 | 121303.012 | 96.38 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3321099 | 9.03717 | 72889.698 | 99.38 | | ^3A1 | 2 | 0.4750372 | 12.92642 | 104258.615 | 99.29 | | ^3A1 | 3 | 0.4953517 | 13.47921 | 108717.139 | 99.13 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2699725 | 7.34633 | 59252.113 | 96.39 | | ^1B1 | 2 | 0.4280074 | 11.64667 | 93936.760 | 96.42 | | ^1B1 | 3 | 0.4736165 | 12.88776 | 103946.810 | 96.64 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2477830 | 6.74252 | 54382.081 | 99.04 | | ^3B1 | 2 | 0.4079284 | 11.10030 | 89529.943 | 99.00 | | ^3B1 | 3 | 0.4646271 | 12.64315 | 101973.865 | 98.94 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2699725 | 7.34633 | 59252.113 | 96.39 | | ^1B2 | 2 | 0.4280074 | 11.64667 | 93936.760 | 96.42 | | ^1B2 | 3 | 0.4736165 | 12.88776 | 103946.810 | 96.64 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2477830 | 6.74252 | 54382.081 | 99.04 | | ^3B2 | 2 | 0.4079284 | 11.10030 | 89529.943 | 99.00 | | ^3B2 | 3 | 0.4646271 | 12.64315 | 101973.865 | 98.94 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5091773 | 13.85542 | 111751.488 | 96.83 | | ^1A2 | 2 | 0.5119813 | 13.93172 | 112366.903 | 96.98 | | ^1A2 | 3 | 0.5515362 | 15.00806 | 121048.203 | 97.16 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4953512 | 13.47919 | 108717.020 | 99.13 | | ^3A2 | 2 | 0.5132672 | 13.96671 | 112649.126 | 99.00 | | ^3A2 | 3 | 0.5285249 | 14.38189 | 115997.814 | 99.25 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.8972696835 2 ^1A1 -459.8217773960 3 ^1A1 -459.7782575391 1 ^3A1 -459.9988448323 2 ^3A1 -459.8559175274 3 ^3A1 -459.8356029993 1 ^1B1 -460.0609822435 2 ^1B1 -459.9029473593 3 ^1B1 -459.8573382171 1 ^3B1 -460.0831717412 2 ^3B1 -459.9230262983 3 ^3B1 -459.8663276171 1 ^1B2 -460.0609822435 2 ^1B2 -459.9029473593 3 ^1B2 -459.8573382171 1 ^3B2 -460.0831717412 2 ^3B2 -459.9230262983 3 ^3B2 -459.8663276171 1 ^1A2 -459.8217774841 2 ^1A2 -459.8189734504 3 ^1A2 -459.7794185375 1 ^3A2 -459.8356035382 2 ^3A2 -459.8176875463 3 ^3A2 -459.8024298030 Total SCF energy: -460.1048825613 Total RSTAR energy: -460.3309547354 Total CCSD energy: -460.3490250507 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4306179 | 11.71771 | 94509.704 | 95.45 | | ^1A1 | 2 | 0.5057830 | 13.76306 | 111006.536 | 96.29 | | ^1A1 | 3 | 0.5496791 | 14.95753 | 120640.615 | 95.98 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3293114 | 8.96102 | 72275.503 | 99.15 | | ^3A1 | 2 | 0.4731118 | 12.87403 | 103836.047 | 99.10 | | ^3A1 | 3 | 0.4928121 | 13.41010 | 108159.763 | 98.91 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2659574 | 7.23707 | 58370.910 | 94.51 | | ^1B1 | 2 | 0.4256219 | 11.58176 | 93413.214 | 95.33 | | ^1B1 | 3 | 0.4718218 | 12.83892 | 103552.905 | 95.76 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2452034 | 6.67233 | 53815.936 | 98.68 | | ^3B1 | 2 | 0.4060811 | 11.05003 | 89124.495 | 98.80 | | ^3B1 | 3 | 0.4632802 | 12.60649 | 101678.239 | 98.76 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2659574 | 7.23707 | 58370.910 | 94.51 | | ^1B2 | 2 | 0.4256219 | 11.58176 | 93413.214 | 95.33 | | ^1B2 | 3 | 0.4718218 | 12.83892 | 103552.905 | 95.76 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2452034 | 6.67233 | 53815.936 | 98.68 | | ^3B2 | 2 | 0.4060811 | 11.05003 | 89124.495 | 98.80 | | ^3B2 | 3 | 0.4632802 | 12.60649 | 101678.239 | 98.76 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5057835 | 13.76307 | 111006.635 | 95.69 | | ^1A2 | 2 | 0.5084176 | 13.83475 | 111584.759 | 95.88 | | ^1A2 | 3 | 0.5459847 | 14.85700 | 119829.794 | 95.81 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4928106 | 13.41006 | 108159.423 | 98.91 | | ^3A2 | 2 | 0.5092535 | 13.85749 | 111768.232 | 98.72 | | ^3A2 | 3 | 0.5247437 | 14.27900 | 115167.919 | 98.98 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.9184071490 2 ^1A1 -459.8432420522 3 ^1A1 -459.7993459582 1 ^3A1 -460.0197136268 2 ^3A1 -459.8759132052 3 ^3A1 -459.8562129065 1 ^1B1 -460.0830676125 2 ^1B1 -459.9234031268 3 ^1B1 -459.8772032936 1 ^3B1 -460.1038216009 2 ^3B1 -459.9429439688 3 ^3B1 -459.8857449003 1 ^1B2 -460.0830676125 2 ^1B2 -459.9234031268 3 ^1B2 -459.8772032936 1 ^3B2 -460.1038216009 2 ^3B2 -459.9429439688 3 ^3B2 -459.8857449003 1 ^1A2 -459.8432416003 2 ^1A2 -459.8406074761 3 ^1A2 -459.8030403295 1 ^3A2 -459.8562144557 2 ^3A2 -459.8397715116 3 ^3A2 -459.8242813965 Total SCF energy: -460.1048825613 Total RSTAR energy: -460.3490250507 Total CC3 energy: -460.3591959906 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4282265 | 11.65264 | 93984.859 | 94.57 | | ^1A1 | 2 | 0.5040500 | 13.71590 | 110626.179 | 95.57 | | ^1A1 | 3 | 0.5484629 | 14.92444 | 120373.699 | 95.23 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3294843 | 8.96572 | 72313.434 | 99.00 | | ^3A1 | 2 | 0.4724540 | 12.85613 | 103691.671 | 98.91 | | ^3A1 | 3 | 0.4915518 | 13.37581 | 107883.151 | 98.67 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2627596 | 7.15005 | 57669.072 | 93.37 | | ^1B1 | 2 | 0.4234038 | 11.52140 | 92926.384 | 94.31 | | ^1B1 | 3 | 0.4696133 | 12.77883 | 103068.195 | 94.80 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2431904 | 6.61755 | 53374.117 | 98.41 | | ^3B1 | 2 | 0.4047219 | 11.01304 | 88826.192 | 98.51 | | ^3B1 | 3 | 0.4614508 | 12.55672 | 101276.751 | 98.43 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2627596 | 7.15005 | 57669.072 | 93.37 | | ^1B2 | 2 | 0.4234038 | 11.52140 | 92926.384 | 94.31 | | ^1B2 | 3 | 0.4696133 | 12.77883 | 103068.195 | 94.80 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2431904 | 6.61755 | 53374.117 | 98.41 | | ^3B2 | 2 | 0.4047219 | 11.01304 | 88826.192 | 98.51 | | ^3B2 | 3 | 0.4614508 | 12.55672 | 101276.751 | 98.43 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5040477 | 13.71584 | 110625.687 | 94.83 | | ^1A2 | 2 | 0.5066741 | 13.78730 | 111202.120 | 95.01 | | ^1A2 | 3 | 0.5447562 | 14.82357 | 119560.175 | 95.07 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4915285 | 13.37517 | 107878.045 | 98.67 | | ^3A2 | 2 | 0.5078444 | 13.81915 | 111458.951 | 98.43 | | ^3A2 | 3 | 0.5241121 | 14.26182 | 115029.312 | 98.78 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.9309694582 2 ^1A1 -459.8551460249 3 ^1A1 -459.8107330589 1 ^3A1 -460.0297117373 2 ^3A1 -459.8867419708 3 ^3A1 -459.8676441825 1 ^1B1 -460.0964363633 2 ^1B1 -459.9357922276 3 ^1B1 -459.8895827372 1 ^3B1 -460.1160056174 2 ^3B1 -459.9544740777 3 ^3B1 -459.8977451545 1 ^1B2 -460.0964363633 2 ^1B2 -459.9357922276 3 ^1B2 -459.8895827372 1 ^3B2 -460.1160056174 2 ^3B2 -459.9544740777 3 ^3B2 -459.8977451545 1 ^1A2 -459.8551482665 2 ^1A2 -459.8525218471 3 ^1A2 -459.8144397455 1 ^3A2 -459.8676674458 2 ^3A2 -459.8513516374 3 ^3A2 -459.8350838753 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 8624.453 2609.695 Date and time (Linux) : Wed Jan 22 19:21:50 2020 Host name : nazare086.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 2 hours 23 minutes 48 seconds Total wall time used in DALTON: 43 minutes 31 seconds Date and time (Linux) : Wed Jan 22 19:21:50 2020 Host name : nazare086.cluster