************************************************************************ *************** 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) : Thu Jan 23 07:29:25 2020 Host name : nazare034.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 1.600 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 1.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 1 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" Atomic type no. 2 -------------------- Nuclear charge: 17.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 17 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 17 : 0.00000000 0.00000000 0.04482126 Isotope 1 1 : 0.00000000 0.00000000 -1.55517874 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- H 1.007825 Cl 34.968853 Total mass: 35.976678 amu Natural abundance: 75.759 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVQZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- H 1 1.0000 37 35 [6s3p2d1f|4s3p2d1f] Cl 1 17.0000 102 74 [16s11p3d2f1g|6s5p3d2f1g] ---------------------------------------------------------------------- total: 2 18.0000 139 109 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 H : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.5551787411 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0448212589 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 H z 3 2 Cl z 6 Symmetry B1 ( 2) 3 H x 1 4 Cl x 4 Symmetry B2 ( 3) 5 H y 2 6 Cl y 5 Interatomic separations (in Angstrom): -------------------------------------- H Cl ------ ------ H : 0.000000 Cl : 0.846684 0.000000 Max interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Cl H 0.846684 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 0.702243 0.000000 1.000000 0.000000 IC 0.702243 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 719663.56 MHz ( 24.005392 cm-1) @ Nuclear repulsion energy : 10.625000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 48 25 25 11 Symmetry A1 ( 1) 1 H s 1 2 H s 2 3 H s 3 4 H s 4 5 H pz 7 6 H pz 10 7 H pz 13 8 H dxx 14 9 H dyy 17 10 H dzz 19 11 H dxx 20 12 H dyy 23 13 H dzz 25 14 H fxxz 28 15 H fyyz 33 16 H fzzz 35 17 Cl s 36 18 Cl s 37 19 Cl s 38 20 Cl s 39 21 Cl s 40 22 Cl s 41 23 Cl pz 44 24 Cl pz 47 25 Cl pz 50 26 Cl pz 53 27 Cl pz 56 28 Cl dxx 57 29 Cl dyy 60 30 Cl dzz 62 31 Cl dxx 63 32 Cl dyy 66 33 Cl dzz 68 34 Cl dxx 69 35 Cl dyy 72 36 Cl dzz 74 37 Cl fxxz 77 38 Cl fyyz 82 39 Cl fzzz 84 40 Cl fxxz 87 41 Cl fyyz 92 42 Cl fzzz 94 43 Cl g500 95 44 Cl g500 98 45 Cl g500 100 46 Cl g500 105 47 Cl g500 107 48 Cl g500 109 Symmetry B1 ( 2) 49 H px 5 50 H px 8 51 H px 11 52 H dxz 16 53 H dxz 22 54 H fxxx 26 55 H fxyy 29 56 H fxzz 31 57 Cl px 42 58 Cl px 45 59 Cl px 48 60 Cl px 51 61 Cl px 54 62 Cl dxz 59 63 Cl dxz 65 64 Cl dxz 71 65 Cl fxxx 75 66 Cl fxyy 78 67 Cl fxzz 80 68 Cl fxxx 85 69 Cl fxyy 88 70 Cl fxzz 90 71 Cl g500 97 72 Cl g500 102 73 Cl g500 104 Symmetry B2 ( 3) 74 H py 6 75 H py 9 76 H py 12 77 H dyz 18 78 H dyz 24 79 H fxxy 27 80 H fyyy 32 81 H fyzz 34 82 Cl py 43 83 Cl py 46 84 Cl py 49 85 Cl py 52 86 Cl py 55 87 Cl dyz 61 88 Cl dyz 67 89 Cl dyz 73 90 Cl fxxy 76 91 Cl fyyy 81 92 Cl fyzz 83 93 Cl fxxy 86 94 Cl fyyy 91 95 Cl fyzz 93 96 Cl g500 99 97 Cl g500 106 98 Cl g500 108 Symmetry A2 ( 4) 99 H dxy 15 100 H dxy 21 101 H fxyz 30 102 Cl dxy 58 103 Cl dxy 64 104 Cl dxy 70 105 Cl fxyz 79 106 Cl fxyz 89 107 Cl g500 96 108 Cl g500 101 109 Cl g500 103 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z -0.79321734 -2.01615724 -6.72517667 Time used in DERHAM is 0.12 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 4120188 ( 22.9% ) HERMIT - Megabytes written: 47.178 Time used in TWOINT is 1.87 seconds Total CPU time used in HERMIT: 2.18 seconds Total wall time used in HERMIT: 0.56 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 9 3 3 1 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -104.884812 -10.706323 -8.075391 -2.609830 -0.666014 -0.253254 -0.222224 -0.044792 -0.013508 Huckel EWMO eigenvalues for symmetry : 2 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 3 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 4 -0.055556 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Thu Jan 23 07:29:26 2020 Host name : nazare034.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 0.80 seconds WALL time used in FORMSUP is 0.22 seconds @ 1 -459.586854862 2.38D+00 -4.60D+02 5 2 2 0 Virial theorem: -V/T = 2.001008 @ MULPOP H 0.19; Cl -0.19; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -459.823979525 5.41D-01 -2.37D-01 5 2 2 0 Virial theorem: -V/T = 1.994997 @ MULPOP H 0.23; Cl -0.23; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -459.837616853 1.26D-01 -1.36D-02 5 2 2 0 Virial theorem: -V/T = 1.996684 @ MULPOP H 0.27; Cl -0.27; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -459.838997624 2.93D-02 -1.38D-03 5 2 2 0 Virial theorem: -V/T = 1.996354 @ MULPOP H 0.29; Cl -0.29; ----------------------------------------------------------------------------- @ 5 -459.839099841 3.89D-03 -1.02D-04 5 2 2 0 Virial theorem: -V/T = 1.996375 @ MULPOP H 0.30; Cl -0.30; ----------------------------------------------------------------------------- @ 6 -459.839102000 6.86D-04 -2.16D-06 5 2 2 0 Virial theorem: -V/T = 1.996376 @ MULPOP H 0.30; Cl -0.30; ----------------------------------------------------------------------------- @ 7 -459.839102071 1.43D-04 -7.09D-08 5 2 2 0 Virial theorem: -V/T = 1.996376 @ MULPOP H 0.30; Cl -0.30; ----------------------------------------------------------------------------- @ 8 -459.839102074 2.51D-05 -3.51D-09 5 2 2 0 Virial theorem: -V/T = 1.996376 @ MULPOP H 0.30; Cl -0.30; ----------------------------------------------------------------------------- @ 9 -459.839102075 1.76D-06 -1.05D-10 5 2 2 0 Virial theorem: -V/T = 1.996376 @ MULPOP H 0.30; Cl -0.30; ----------------------------------------------------------------------------- @ 10 -459.839102075 4.29D-07 -5.68D-13 5 2 2 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -459.839102074515 4.29D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 18 Orbital occupations : 5 2 2 0 Sym Hartree-Fock orbital energies 1 A1 -104.81130872 -10.56339387 -8.03620927 -1.24632163 -0.70307351 0.12284688 0.23681747 0.29784995 0.49949304 0.50950868 0.74268997 0.93040615 0.99518471 1.20630376 1.46347653 1.52427785 1.70132389 1.71752069 2.12662320 2.30506012 2.50082137 2.59922191 3.07567094 3.37785023 3.92889994 2 B1 -8.02399618 -0.48919180 0.29315094 0.45931089 0.87991767 1.11735945 1.35997676 1.54808013 1.79792605 2.28481211 2.34975011 3.49390041 3.82570135 3.90254183 4.28277073 4.43387473 5.06321631 5.47377212 6.53035475 6.85638684 8.12594173 8.98019968 3 B2 -8.02399618 -0.48919180 0.29315094 0.45931089 0.87991767 1.11735945 1.35997676 1.54808013 1.79792605 2.28481211 2.34975011 3.49390041 3.82570135 3.90254183 4.28277073 4.43387473 5.06321631 5.47377212 6.53035475 6.85638684 8.12594173 8.98019968 4 A2 0.50950868 1.46347653 1.52427785 2.59922191 3.92889994 4.00108900 4.23231213 4.50042594 7.88849402 8.48542721 8.76451865 E(LUMO) : 0.12284688 au (symmetry 1) - E(HOMO) : -0.48919180 au (symmetry 3) ------------------------------------------ gap : 0.61203868 au --- Writing SIRIFC interface file CPU and wall time for SCF : 1.333 0.351 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -459.839102074515 @ Nuclear repulsion: 10.625000000000 @ Electronic energy: -470.464102074515 @ Final gradient norm: 0.000000428981 Date and time (Linux) : Thu Jan 23 07:29:26 2020 Host name : nazare034.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 23Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :s 0.0000 0.0125 0.0286 -0.9271 -0.8109 0.0223 -0.1287 2 H :s -0.0007 -0.0033 -0.0057 0.0858 0.0889 0.2837 0.1232 3 H :s -0.0001 -0.0101 -0.0233 0.4183 0.4111 1.2699 -5.7662 4 H :s -0.0000 -0.0043 -0.0077 0.2693 0.2340 4.1466 -0.6391 5 H :pz 0.0002 0.0015 0.0001 -0.0195 -0.0139 0.0628 -0.1011 6 H :pz -0.0010 -0.0017 0.0074 0.0026 0.0155 -0.1840 0.3790 7 H :pz -0.0000 -0.0012 -0.0015 0.0034 0.0578 0.8148 -1.2761 11 H :dxx -0.0000 -0.0002 0.0002 0.0011 0.0062 0.0641 0.0742 12 H :dyy -0.0000 -0.0002 0.0002 0.0011 0.0062 0.0641 0.0742 13 H :dzz -0.0001 -0.0002 0.0015 -0.0008 0.0096 0.1287 0.0930 14 H :fxxz 0.0001 0.0002 -0.0007 -0.0021 -0.0014 0.0235 -0.0277 15 H :fyyz 0.0001 0.0002 -0.0007 -0.0021 -0.0014 0.0235 -0.0277 16 H :fzzz 0.0001 0.0002 -0.0004 -0.0023 -0.0011 0.0321 -0.0290 17 Cl :s -1.0001 0.0003 0.0000 0.0002 0.0002 -0.0016 -0.0030 18 Cl :s -0.0017 1.0075 -0.0050 0.0128 0.0075 -0.0356 -0.0455 19 Cl :s -0.0042 0.0254 0.0075 -0.8625 0.4171 -0.3217 0.0297 20 Cl :s -0.0007 -0.0091 -0.0020 -0.0224 -0.0063 1.0485 0.0066 21 Cl :s 0.0029 0.0190 0.0034 0.0521 -0.1331 -0.6208 3.4819 22 Cl :s 0.0010 -0.0025 -0.0052 0.1061 0.2084 -7.6681 -0.6117 23 Cl :pz 0.0028 0.0013 -0.9864 -0.0173 -0.0159 -0.1234 0.2372 24 Cl :pz 0.0092 0.0224 0.0402 0.2982 0.8400 -0.3236 1.0339 25 Cl :pz -0.0057 -0.0148 -0.0207 -0.0012 0.0193 0.9160 -1.8225 26 Cl :pz -0.0051 -0.0170 -0.0400 -0.0805 -0.0045 -0.7829 2.7580 27 Cl :pz -0.0021 -0.0054 -0.0082 -0.0626 -0.0972 1.6794 -2.7742 28 Cl :dxx 0.0004 -0.0040 -0.0012 0.0145 0.0224 0.0223 0.0527 29 Cl :dyy 0.0004 -0.0040 -0.0012 0.0145 0.0224 0.0223 0.0527 30 Cl :dzz 0.0004 -0.0011 0.0018 -0.0361 -0.0489 0.0020 -0.0339 31 Cl :dxx -0.0001 0.0010 0.0013 -0.0236 -0.0246 0.1648 -0.0381 32 Cl :dyy -0.0001 0.0010 0.0013 -0.0236 -0.0246 0.1648 -0.0381 33 Cl :dzz 0.0000 -0.0075 -0.0078 0.0503 0.0622 0.1320 0.0646 34 Cl :dxx 0.0000 -0.0017 0.0007 -0.0054 -0.0043 0.7313 0.4765 35 Cl :dyy 0.0000 -0.0017 0.0007 -0.0054 -0.0043 0.7313 0.4765 36 Cl :dzz 0.0001 -0.0009 0.0022 -0.0205 -0.0592 0.4190 1.1035 37 Cl :fxxz 0.0002 0.0009 0.0019 -0.0030 -0.0040 0.0036 -0.0268 38 Cl :fyyz 0.0002 0.0009 0.0019 -0.0030 -0.0040 0.0036 -0.0268 39 Cl :fzzz 0.0002 0.0009 0.0015 0.0015 0.0019 0.0025 -0.0200 40 Cl :fxxz 0.0001 0.0005 0.0022 0.0008 -0.0028 0.1946 -0.5592 41 Cl :fyyz 0.0001 0.0005 0.0022 0.0008 -0.0028 0.1946 -0.5592 42 Cl :fzzz 0.0000 0.0004 0.0019 0.0049 0.0065 0.2213 -0.6216 43 Cl :g500 0.0000 -0.0006 -0.0002 0.0026 0.0041 0.0064 0.0122 44 Cl :g500 0.0001 -0.0013 -0.0004 0.0052 0.0081 0.0127 0.0244 45 Cl :g500 0.0001 -0.0004 0.0005 -0.0042 -0.0048 0.0120 0.0003 46 Cl :g500 0.0000 -0.0006 -0.0002 0.0026 0.0041 0.0064 0.0122 47 Cl :g500 0.0001 -0.0004 0.0005 -0.0042 -0.0048 0.0120 0.0003 48 Cl :g500 0.0000 0.0002 0.0008 -0.0077 -0.0100 0.0072 -0.0053 Orbital 8 9 10 11 12 13 14 1 H :s 0.1615 0.1246 0.0000 -0.9058 0.7118 1.5550 0.7411 2 H :s -1.4313 -0.7737 0.0000 1.5114 6.2213 5.5584 5.6418 3 H :s -4.5346 -7.5623 0.0000 16.4062 29.4890 5.0076 36.8736 4 H :s 3.3557 -5.5456 0.0000 0.2924 -1.7622 -0.9030 4.2391 5 H :pz 0.0791 -0.1527 -0.0000 -0.4976 -0.4717 -0.8062 -0.2311 6 H :pz -0.8796 0.4015 0.0000 2.0097 4.0167 4.4203 2.5826 7 H :pz -1.7922 -3.0023 0.0000 1.3370 8.6154 -0.0921 12.7656 8 H :dxx -0.0045 -0.0002 -0.0029 -0.0099 0.0054 0.0168 0.0017 9 H :dyy -0.0045 -0.0002 0.0029 -0.0099 0.0054 0.0168 0.0017 10 H :dzz -0.0232 -0.0186 -0.0000 -0.0146 0.0663 0.0392 0.0547 11 H :dxx -0.1165 -0.1273 0.0102 0.0148 0.4730 0.7190 0.5186 12 H :dyy -0.1165 -0.1273 -0.0102 0.0148 0.4730 0.7190 0.5186 13 H :dzz -0.3317 -0.2158 0.0000 -0.2708 1.1185 0.7636 1.1806 14 H :fxxz 0.0271 -0.0455 -0.0004 -0.1814 -0.1708 -0.2685 -0.0910 15 H :fyyz 0.0271 -0.0455 0.0004 -0.1814 -0.1708 -0.2685 -0.0910 16 H :fzzz 0.0168 -0.0635 -0.0000 -0.2156 -0.1592 -0.3006 -0.0623 17 Cl :s -0.0123 0.0082 -0.0000 -0.0059 0.0217 -0.0022 -0.0240 18 Cl :s -0.2187 0.1359 -0.0000 -0.1112 0.4223 -0.0385 -0.4711 19 Cl :s -0.4371 0.0483 -0.0000 -0.4020 1.5912 -0.2034 -1.7799 20 Cl :s 4.4167 -5.4561 0.0000 4.6934 -6.7352 0.5930 15.5868 21 Cl :s 5.1471 6.8405 -0.0000 -12.9254 -20.6812 -8.1238 -46.6952 22 Cl :s -18.4904 20.3735 -0.0000 -6.1455 17.8612 0.7057 -23.7053 23 Cl :pz -0.0314 0.3286 0.0000 0.1528 0.2127 0.7712 0.0336 24 Cl :pz 0.1288 1.4888 0.0000 0.7674 1.1463 2.3687 0.4508 25 Cl :pz -0.2700 -2.4582 -0.0000 -1.2235 0.5762 -6.6582 2.1401 26 Cl :pz -3.7788 1.2987 0.0000 8.9336 20.0267 26.1272 18.6064 27 Cl :pz 1.4470 -3.9866 0.0000 1.8146 0.1402 -1.8624 3.5417 28 Cl :dxx 0.0814 -0.1424 -0.0696 0.1236 -0.2375 -0.0009 0.2080 29 Cl :dyy 0.0814 -0.1424 0.0696 0.1236 -0.2375 -0.0009 0.2080 30 Cl :dzz 0.2060 0.0184 0.0000 -0.0544 -0.1355 0.0540 0.3422 31 Cl :dxx 0.5503 -0.7523 -0.0484 0.5585 -0.5845 0.2159 2.4907 32 Cl :dyy 0.5503 -0.7523 0.0484 0.5585 -0.5845 0.2159 2.4907 33 Cl :dzz 0.9130 -0.8174 -0.0000 0.6098 -2.5588 -0.8943 0.9023 34 Cl :dxx 2.6784 -2.5431 -0.4886 0.9321 -4.3301 0.3104 3.3512 35 Cl :dyy 2.6784 -2.5431 0.4886 0.9321 -4.3301 0.3104 3.3512 36 Cl :dzz 3.5162 -0.8759 -0.0000 -2.1848 -8.9599 -2.6120 -2.2137 37 Cl :fxxz 0.0163 -0.0174 -0.0003 0.0060 -0.0318 -0.0766 -0.0068 38 Cl :fyyz 0.0163 -0.0174 0.0003 0.0060 -0.0318 -0.0766 -0.0068 39 Cl :fzzz -0.0311 -0.0132 0.0000 0.0345 0.1282 0.0036 0.0979 40 Cl :fxxz 0.1627 -0.5748 0.0141 -0.4311 -0.6914 -2.6739 -0.0639 41 Cl :fyyz 0.1627 -0.5748 -0.0141 -0.4311 -0.6914 -2.6739 -0.0639 42 Cl :fzzz 0.0328 -0.7245 -0.0000 0.0376 0.0382 -2.0431 0.5785 43 Cl :g500 0.0254 -0.0368 0.0078 0.0321 -0.0591 0.0060 0.0717 44 Cl :g500 0.0508 -0.0736 -0.0000 0.0642 -0.1182 0.0120 0.1435 45 Cl :g500 0.0578 -0.0551 0.0045 0.0401 -0.0460 0.0325 0.2026 46 Cl :g500 0.0254 -0.0368 -0.0078 0.0321 -0.0591 0.0060 0.0717 47 Cl :g500 0.0578 -0.0551 -0.0045 0.0401 -0.0460 0.0325 0.2026 48 Cl :g500 0.0453 -0.0118 0.0000 -0.0467 -0.0539 -0.0278 0.0864 Orbital 15 11 H :dxx -0.0557 12 H :dyy 0.0557 28 Cl :dxx -0.4536 29 Cl :dyy 0.4536 31 Cl :dxx 0.7917 32 Cl :dyy -0.7917 34 Cl :dxx 0.5226 35 Cl :dyy -0.5226 43 Cl :g500 -0.1474 45 Cl :g500 -0.1412 46 Cl :g500 0.1474 47 Cl :g500 0.1412 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :px 0.0003 -0.0126 -0.1430 -0.3474 -0.3666 0.3900 -0.8403 2 H :px -0.0006 0.0051 0.6150 1.1124 0.8023 -1.9819 3.0589 3 H :px -0.0002 -0.0264 -0.0101 -0.9164 -4.6436 -1.4149 -0.4413 4 H :dxz 0.0002 -0.0025 -0.0024 -0.0076 -0.0160 -0.0052 0.0014 5 H :dxz -0.0002 -0.0026 0.1171 -0.1184 -0.7977 -0.6427 -0.1454 6 H :fxxx -0.0000 -0.0020 -0.0506 -0.1285 -0.1378 0.1418 -0.3289 7 H :fxyy -0.0000 -0.0020 -0.0506 -0.1285 -0.1378 0.1418 -0.3289 8 H :fxzz 0.0001 -0.0026 -0.0495 -0.1392 -0.2120 0.1136 -0.3367 9 Cl :px 0.9904 0.0068 -1.0725 0.2072 0.0494 2.8574 0.2835 10 Cl :px -0.0327 -0.9567 -4.1670 0.7956 0.3259 9.1014 0.8861 11 Cl :px 0.0190 -0.0172 4.9191 -0.8569 0.1461 -14.5828 -1.6311 12 Cl :px 0.0200 0.0298 -8.6067 1.7171 2.6536 27.4799 3.1337 13 Cl :px 0.0069 -0.0192 3.1690 -0.2245 0.5371 -4.4051 -0.3653 14 Cl :dxz -0.0035 0.0157 0.0400 0.1716 -0.0443 -0.0263 -0.7588 15 Cl :dxz 0.0095 -0.0193 -0.0037 -0.1532 -0.8786 -0.4149 1.1519 16 Cl :dxz -0.0003 0.0093 0.0422 0.5269 -2.5724 -0.8959 1.0348 17 Cl :fxxx -0.0010 0.0005 0.0233 -0.0036 -0.0058 -0.0856 -0.0197 18 Cl :fxyy -0.0010 0.0005 0.0233 -0.0036 -0.0058 -0.0856 -0.0197 19 Cl :fxzz -0.0007 -0.0018 0.0015 0.0173 0.1022 0.0039 0.0370 20 Cl :fxxx -0.0006 -0.0027 1.1268 -0.1947 -0.0968 -3.5916 -0.4394 21 Cl :fxyy -0.0006 -0.0027 1.1268 -0.1947 -0.0968 -3.5916 -0.4394 22 Cl :fxzz -0.0006 -0.0070 1.0613 -0.1549 0.4038 -3.2130 -0.4026 23 Cl :g500 -0.0009 0.0029 0.0127 0.0131 0.0586 0.0024 -0.2282 24 Cl :g500 -0.0009 0.0029 0.0127 0.0131 0.0586 0.0024 -0.2282 25 Cl :g500 -0.0010 0.0031 0.0269 0.0020 -0.0248 -0.0678 -0.2462 Orbital 8 9 10 11 12 1 H :px -0.0000 -0.6758 -1.0335 1.8290 -1.6717 2 H :px 0.0000 3.7752 3.7382 -6.6514 9.3659 3 H :px -0.0000 4.3569 -0.9477 2.1529 3.8089 4 H :dxz -0.0000 0.0365 -0.0191 0.0091 0.0228 5 H :dxz 0.0000 1.5089 -0.6086 1.0298 3.8647 6 H :fxxx 0.0018 -0.2275 -0.3769 0.6695 -0.5744 7 H :fxyy -0.0055 -0.2275 -0.3769 0.6695 -0.5744 8 H :fxzz -0.0000 -0.1338 -0.4687 0.7815 -0.3475 9 Cl :px 0.0000 0.5151 -0.7434 -0.7671 1.5900 10 Cl :px 0.0000 1.8190 -3.6082 -3.2244 5.1351 11 Cl :px -0.0000 -1.5033 9.2655 7.2586 -7.5629 12 Cl :px -0.0000 -4.5336 -24.6306 -20.1907 1.5591 13 Cl :px -0.0000 -0.7518 2.2893 1.5555 -1.7213 14 Cl :dxz -0.0000 -0.1292 0.2972 -0.5303 0.3621 15 Cl :dxz 0.0000 1.4718 -1.1302 1.8051 2.7588 16 Cl :dxz -0.0000 2.7507 -0.0770 0.4736 1.9115 17 Cl :fxxx 0.0215 0.0251 0.1296 0.1430 -0.0306 18 Cl :fxyy -0.0644 0.0251 0.1296 0.1430 -0.0306 19 Cl :fxzz 0.0000 -0.1511 0.2910 -0.1163 -0.2397 20 Cl :fxxx -0.2170 0.3814 3.4326 2.6012 -0.6371 21 Cl :fxyy 0.6509 0.3814 3.4326 2.6012 -0.6371 22 Cl :fxzz -0.0000 -1.5893 3.1214 2.9815 -2.4888 23 Cl :g500 0.0019 -0.0817 0.1311 -0.2228 0.0615 24 Cl :g500 -0.0058 -0.0817 0.1311 -0.2228 0.0615 25 Cl :g500 -0.0000 0.0962 0.0927 -0.1533 0.2915 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :py 0.0003 -0.0126 -0.1430 -0.3474 -0.3666 0.3900 -0.8403 2 H :py -0.0006 0.0051 0.6150 1.1124 0.8023 -1.9819 3.0589 3 H :py -0.0002 -0.0264 -0.0101 -0.9164 -4.6436 -1.4149 -0.4413 4 H :dyz 0.0002 -0.0025 -0.0024 -0.0076 -0.0160 -0.0052 0.0014 5 H :dyz -0.0002 -0.0026 0.1171 -0.1184 -0.7977 -0.6427 -0.1454 6 H :fxxy -0.0000 -0.0020 -0.0506 -0.1285 -0.1378 0.1418 -0.3289 7 H :fyyy -0.0000 -0.0020 -0.0506 -0.1285 -0.1378 0.1418 -0.3289 8 H :fyzz 0.0001 -0.0026 -0.0495 -0.1392 -0.2120 0.1136 -0.3367 9 Cl :py 0.9904 0.0068 -1.0725 0.2072 0.0494 2.8574 0.2835 10 Cl :py -0.0327 -0.9567 -4.1670 0.7956 0.3259 9.1014 0.8861 11 Cl :py 0.0190 -0.0172 4.9191 -0.8569 0.1461 -14.5828 -1.6311 12 Cl :py 0.0200 0.0298 -8.6067 1.7171 2.6536 27.4799 3.1337 13 Cl :py 0.0069 -0.0192 3.1690 -0.2245 0.5371 -4.4051 -0.3653 14 Cl :dyz -0.0035 0.0157 0.0400 0.1716 -0.0443 -0.0263 -0.7588 15 Cl :dyz 0.0095 -0.0193 -0.0037 -0.1532 -0.8786 -0.4149 1.1519 16 Cl :dyz -0.0003 0.0093 0.0422 0.5269 -2.5724 -0.8959 1.0348 17 Cl :fxxy -0.0010 0.0005 0.0233 -0.0036 -0.0058 -0.0856 -0.0197 18 Cl :fyyy -0.0010 0.0005 0.0233 -0.0036 -0.0058 -0.0856 -0.0197 19 Cl :fyzz -0.0007 -0.0018 0.0015 0.0173 0.1022 0.0039 0.0370 20 Cl :fxxy -0.0006 -0.0027 1.1268 -0.1947 -0.0968 -3.5916 -0.4394 21 Cl :fyyy -0.0006 -0.0027 1.1268 -0.1947 -0.0968 -3.5916 -0.4394 22 Cl :fyzz -0.0006 -0.0070 1.0613 -0.1549 0.4038 -3.2130 -0.4026 23 Cl :g500 -0.0009 0.0029 0.0127 0.0131 0.0586 0.0024 -0.2282 24 Cl :g500 -0.0009 0.0029 0.0127 0.0131 0.0586 0.0024 -0.2282 25 Cl :g500 -0.0010 0.0031 0.0269 0.0020 -0.0248 -0.0678 -0.2462 Orbital 8 9 10 11 12 1 H :py 0.0000 -0.6758 -1.0335 1.8290 -1.6717 2 H :py -0.0000 3.7752 3.7382 -6.6514 9.3659 3 H :py -0.0000 4.3569 -0.9477 2.1529 3.8089 4 H :dyz 0.0000 0.0365 -0.0191 0.0091 0.0228 5 H :dyz -0.0000 1.5089 -0.6086 1.0298 3.8647 6 H :fxxy -0.0055 -0.2275 -0.3769 0.6695 -0.5744 7 H :fyyy 0.0018 -0.2275 -0.3769 0.6695 -0.5744 8 H :fyzz 0.0000 -0.1338 -0.4687 0.7815 -0.3475 9 Cl :py -0.0000 0.5151 -0.7434 -0.7671 1.5900 10 Cl :py -0.0000 1.8190 -3.6082 -3.2244 5.1351 11 Cl :py 0.0000 -1.5033 9.2655 7.2586 -7.5629 12 Cl :py 0.0000 -4.5336 -24.6306 -20.1907 1.5591 13 Cl :py 0.0000 -0.7518 2.2893 1.5555 -1.7213 14 Cl :dyz -0.0000 -0.1292 0.2972 -0.5303 0.3621 15 Cl :dyz 0.0000 1.4718 -1.1302 1.8051 2.7588 16 Cl :dyz -0.0000 2.7507 -0.0770 0.4736 1.9115 17 Cl :fxxy -0.0644 0.0251 0.1296 0.1430 -0.0306 18 Cl :fyyy 0.0215 0.0251 0.1296 0.1430 -0.0306 19 Cl :fyzz -0.0000 -0.1511 0.2910 -0.1163 -0.2397 20 Cl :fxxy 0.6509 0.3814 3.4326 2.6012 -0.6371 21 Cl :fyyy -0.2170 0.3814 3.4326 2.6012 -0.6371 22 Cl :fyzz -0.0000 -1.5893 3.1214 2.9815 -2.4888 23 Cl :g500 -0.0058 -0.0817 0.1311 -0.2228 0.0615 24 Cl :g500 0.0019 -0.0817 0.1311 -0.2228 0.0615 25 Cl :g500 -0.0000 0.0962 0.0927 -0.1533 0.2915 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :dxy 0.0057 0.0126 0.0050 -0.1472 0.0000 -0.0109 -0.0673 2 H :dxy -0.0204 -0.1115 0.0669 1.8505 0.0000 0.0187 -0.3067 3 H :fxyz 0.0008 -0.0043 0.0221 0.1081 0.0000 -0.0106 -0.1210 4 Cl :dxy 0.1392 -0.9073 0.0566 -0.2146 0.0000 -0.3716 0.0052 5 Cl :dxy 0.0968 1.5834 -0.1068 0.1587 -0.0000 -2.4487 0.0858 6 Cl :dxy 0.9772 1.0452 -0.0504 -0.3383 0.0000 -0.6102 0.0289 7 Cl :fxyz 0.0006 0.0005 -0.0902 0.0340 0.0000 0.0399 1.1201 8 Cl :fxyz -0.0283 -0.0055 1.0943 1.0515 0.0000 -0.0134 -0.8226 9 Cl :g500 -0.0156 -0.2948 0.0192 -0.0621 -0.2887 0.4422 -0.0359 10 Cl :g500 -0.0156 -0.2948 0.0192 -0.0621 0.2887 0.4422 -0.0359 11 Cl :g500 -0.0090 -0.2825 -0.0110 -0.1789 0.0000 0.3118 0.2844 Orbital 8 9 10 1 H :dxy 0.0071 -0.4858 1.1158 2 H :dxy -1.3932 1.7169 0.0678 3 H :fxyz -0.2031 1.5132 0.6877 4 Cl :dxy -0.0367 -0.0564 -2.9943 5 Cl :dxy -0.2045 -1.0470 9.8331 6 Cl :dxy 0.1323 -0.1366 -0.0400 7 Cl :fxyz -0.5001 0.8310 0.6960 8 Cl :fxyz -0.5588 0.5945 -0.0092 9 Cl :g500 -0.0428 0.0906 -0.9855 10 Cl :g500 -0.0428 0.0906 -0.9855 11 Cl :g500 1.0056 -0.4791 -1.4155 Total CPU time used in SIRIUS : 1.40 seconds Total wall time used in SIRIUS : 0.37 seconds Date and time (Linux) : Thu Jan 23 07:29:26 2020 Host name : nazare034.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 -104.8113 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5634 Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0362 Freezing HF-orbital 74 of symmetry 3 and with orbital energy -8.0240 Freezing HF-orbital 49 of symmetry 2 and with orbital energy -8.0240 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 : -460.0624068544235001 Iter. 1: Coupled cluster CC2 energy : -460.0623836029854488 Iter. 2: Coupled cluster CC2 energy : -460.0628768685622845 Iter. 3: Coupled cluster CC2 energy : -460.0629366483487956 Iter. 4: Coupled cluster CC2 energy : -460.0629312651637974 Iter. 5: Coupled cluster CC2 energy : -460.0629310558675229 Iter. 6: Coupled cluster CC2 energy : -460.0629312572460208 Iter. 7: Coupled cluster CC2 energy : -460.0629312421893360 Iter. 8: Coupled cluster CC2 energy : -460.0629312402081723 CC2 energy converged to within 0.10D-07 is -460.062931240208 Final 2-norm of the CC vector function: 5.40815447D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.8391020745 Total MP2 energy: -460.0624068544 Total CC2 energy: -460.0629312402 +--------------------------------------------+ ! 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. 87 Start vector guessed from diagonal ... selected element no.110 Start vector guessed from diagonal ... selected element no. 44 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5238699222 14.2552257301 2 0.5623745455 15.3029898264 3 0.5704912725 15.5238572056 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.539061317969981 @@ 1 2 -459.500556694747843 @@ 1 3 -459.492439967664950 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6736 % Double Excitation Contribution : 2.3264 % ||T1||/||T2|| : 6.4796 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 | | -0.695012 | | 3 3 | 1 1 | 110 | | 0.695012 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.047773 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.047773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.197660 Printed all double excitations greater than 0.030505 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4744 % Double Excitation Contribution : 3.5256 % ||T1||/||T2|| : 5.2311 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 | | 0.851256 | | 2 2 | 1 1 | 87 | | -0.323648 | | 3 3 | 1 1 | 110 | | -0.323648 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | 0.043536 | | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | 0.054078 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.054078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.196443 Printed all double excitations greater than 0.037553 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4396 % Double Excitation Contribution : 3.5604 % ||T1||/||T2|| : 5.2045 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 | | 0.454037 | | 1 1 | 2 2 | 45 | | -0.259454 | | 2 2 | 1 1 | 87 | | 0.577972 | | 3 3 | 1 1 | 110 | | 0.577972 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.042638 | | 3 2 3 2 | 1 1 1 1 | 110 87 | 6082 | 0.065873 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.042638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.196407 Printed all double excitations greater than 0.037738 -------------------------- 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. 87 Start vector guessed from diagonal ... selected element no.110 Start vector guessed from diagonal ... selected element no. 44 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4904096663 13.3447258503 2 0.5117930966 13.9265985876 3 0.5151431698 14.0177587171 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.572521573895415 @@ 1 2 -459.551138143606693 @@ 1 3 -459.547788070389288 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4282 % Double Excitation Contribution (+/-): 0.2317 % / 0.3401 % ||T1||/||T2|| : 13.1866 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 | | 0.670591 | | 3 3 | 1 1 | 110 | | 0.670591 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.028806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9488 Printed all single excitations greater than 0.199427 Printed all double excitations greater than 0.015123 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2471 % Double Excitation Contribution (+/-): 0.1855 % / 0.5674 % ||T1||/||T2|| : 11.4810 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 | | 0.696867 | | 3 3 | 1 1 | 110 | | -0.696867 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | 0.036244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.199246 Printed all double excitations greater than 0.017354 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4688 % Double Excitation Contribution (+/-): 0.1622 % / 0.3689 % ||T1||/||T2|| : 13.6847 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 | | -0.666495 | | 3 3 | 2 1 | 111 | | -0.666495 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 1 1 | 88 1 | (-) 3829 | 0.003449 | | 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | -0.003591 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | 0.004513 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | 0.003968 | | 2 1 2 1 | 5 3 1 1 | 91 3 | (-) 4098 | -0.003135 | | 2 1 2 1 | 2 4 1 1 | 88 4 | (-) 3832 | 0.007068 | | 2 1 2 1 | 2 5 1 1 | 88 5 | (+) 3833 | 0.004879 | | 2 1 2 1 | 2 9 1 1 | 88 9 | (-) 3837 | 0.003706 | | 2 1 2 1 | 1 2 1 2 | 87 45 | (-) 3786 | -0.003049 | | 2 1 2 1 | 2 2 1 2 | 88 45 | (-) 3873 | 0.004748 | | 2 1 2 1 | 5 2 1 2 | 91 45 | (+) 4140 | -0.003095 | | 2 1 2 1 | 5 2 1 2 | 91 45 | (-) 4140 | 0.003160 | | 2 1 2 1 | 2 3 1 2 | 88 46 | (+) 3874 | -0.005223 | | 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | -0.004480 | | 2 1 2 1 | 3 3 1 2 | 89 46 | (-) 3962 | 0.004595 | | 2 1 2 1 | 7 3 1 2 | 93 46 | (+) 4324 | -0.003530 | | 2 1 2 1 | 7 3 1 2 | 93 46 | (-) 4324 | 0.004357 | | 2 1 2 1 | 3 4 1 2 | 89 47 | (+) 3963 | -0.003731 | | 2 1 2 1 | 3 4 1 2 | 89 47 | (-) 3963 | 0.005034 | | 2 1 2 1 | 7 4 1 2 | 93 47 | (-) 4325 | 0.003724 | | 2 1 2 1 | 2 5 1 2 | 88 48 | (+) 3876 | -0.003070 | | 2 1 2 1 | 2 6 1 2 | 88 49 | (+) 3877 | -0.003097 | | 2 1 2 1 | 2 7 1 2 | 88 50 | (+) 3878 | -0.003651 | | 2 1 2 1 | 5 8 1 2 | 91 51 | (+) 4146 | 0.003356 | | 2 1 2 1 | 2 11 1 2 | 88 54 | (+) 3882 | -0.003116 | | 2 1 2 1 | 2 13 1 2 | 88 56 | (+) 3884 | -0.004112 | | 3 1 3 1 | 2 1 1 1 | 111 1 | (-) 6106 | 0.003449 | | 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | -0.003591 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | 0.004513 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | 0.003968 | | 3 1 3 1 | 5 3 1 1 | 114 3 | (-) 6444 | -0.003135 | | 3 1 3 1 | 2 4 1 1 | 111 4 | (-) 6109 | 0.007068 | | 3 1 3 1 | 2 5 1 1 | 111 5 | (+) 6110 | -0.004879 | | 3 1 3 1 | 2 9 1 1 | 111 9 | (-) 6114 | 0.003706 | | 3 1 3 1 | 1 2 1 2 | 110 45 | (-) 6040 | -0.003049 | | 3 1 3 1 | 2 2 1 2 | 111 45 | (-) 6150 | 0.004748 | | 3 1 3 1 | 5 2 1 2 | 114 45 | (+) 6486 | -0.003095 | | 3 1 3 1 | 5 2 1 2 | 114 45 | (-) 6486 | 0.003160 | | 3 1 3 1 | 2 3 1 2 | 111 46 | (+) 6151 | -0.005223 | | 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | -0.004480 | | 3 1 3 1 | 3 3 1 2 | 112 46 | (-) 6262 | 0.004595 | | 3 1 3 1 | 7 3 1 2 | 116 46 | (+) 6716 | -0.003530 | | 3 1 3 1 | 7 3 1 2 | 116 46 | (-) 6716 | 0.004357 | | 3 1 3 1 | 3 4 1 2 | 112 47 | (+) 6263 | -0.003731 | | 3 1 3 1 | 3 4 1 2 | 112 47 | (-) 6263 | 0.005034 | | 3 1 3 1 | 7 4 1 2 | 116 47 | (-) 6717 | 0.003724 | | 3 1 3 1 | 2 5 1 2 | 111 48 | (+) 6153 | 0.003070 | | 3 1 3 1 | 2 6 1 2 | 111 49 | (+) 6154 | -0.003097 | | 3 1 3 1 | 2 7 1 2 | 111 50 | (+) 6155 | -0.003651 | | 3 1 3 1 | 5 8 1 2 | 114 51 | (+) 6492 | 0.003356 | | 3 1 3 1 | 2 11 1 2 | 111 54 | (+) 6159 | 0.003116 | | 3 1 3 1 | 2 13 1 2 | 111 56 | (+) 6161 | -0.004112 | | 2 2 2 2 | 2 1 1 1 | 88 87 | (-) 3915 | 0.010014 | | 2 2 2 2 | 5 1 1 1 | 91 87 | (-) 4182 | 0.003294 | | 2 2 2 2 | 4 2 1 1 | 90 88 | (-) 4093 | -0.005033 | | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.006767 | | 3 2 3 2 | 2 1 1 1 | 111 87 | (+) 6192 | -0.004977 | | 3 2 3 2 | 2 1 1 1 | 111 87 | (-) 6192 | 0.007284 | | 3 2 3 2 | 5 1 1 1 | 114 87 | (+) 6528 | -0.004650 | | 3 2 3 2 | 5 1 1 1 | 114 87 | (-) 6528 | 0.002980 | | 3 2 3 2 | 1 2 1 1 | 110 88 | (+) 6083 | -0.004977 | | 3 2 3 2 | 1 2 1 1 | 110 88 | (-) 6083 | -0.007284 | | 3 2 3 2 | 3 2 1 1 | 112 88 | (+) 6304 | 0.007176 | | 3 2 3 2 | 4 2 1 1 | 113 88 | (+) 6416 | -0.003220 | | 3 2 3 2 | 4 2 1 1 | 113 88 | (-) 6416 | -0.004058 | | 3 2 3 2 | 7 2 1 1 | 116 88 | (+) 6758 | 0.004721 | | 3 2 3 2 | 2 3 1 1 | 111 89 | (+) 6194 | 0.007176 | | 3 2 3 2 | 2 4 1 1 | 111 90 | (+) 6195 | -0.003220 | | 3 2 3 2 | 2 4 1 1 | 111 90 | (-) 6195 | 0.004058 | | 3 2 3 2 | 5 4 1 1 | 114 90 | (+) 6531 | -0.003519 | | 3 2 3 2 | 1 5 1 1 | 110 91 | (+) 6086 | -0.004650 | | 3 2 3 2 | 1 5 1 1 | 110 91 | (-) 6086 | -0.002980 | | 3 2 3 2 | 4 5 1 1 | 113 91 | (+) 6419 | -0.003519 | | 3 2 3 2 | 2 7 1 1 | 111 93 | (+) 6198 | 0.004721 | | 3 3 3 3 | 2 1 1 1 | 111 110 | (-) 6215 | 0.010014 | | 3 3 3 3 | 5 1 1 1 | 114 110 | (-) 6551 | 0.003294 | | 3 3 3 3 | 4 2 1 1 | 113 111 | (-) 6439 | -0.005033 | | 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 8780 | 0.003788 | | 2 2 1 1 | 2 2 2 1 | 25 2 | (-) 9080 | -0.004524 | | 2 2 1 1 | 5 2 2 1 | 28 2 | (-) 9158 | 0.004335 | | 1 2 2 1 | 2 2 1 1 | 48 2 | (-) 9908 | 0.003569 | | 1 2 2 1 | 3 2 1 1 | 49 2 | (-) 9956 | -0.004660 | | 1 2 2 1 | 4 2 1 1 | 50 2 | (-) 10005 | -0.003140 | | 1 2 2 1 | 5 2 1 1 | 51 2 | (-) 10055 | -0.011267 | | 1 2 2 1 | 10 2 1 1 | 56 2 | (-) 10320 | -0.005390 | | 1 2 2 1 | 5 2 1 2 | 51 25 | (-) 10078 | 0.007074 | | 1 2 2 1 | 8 2 1 2 | 54 25 | (-) 10234 | -0.003300 | | 1 2 2 1 | 10 2 1 2 | 56 25 | (-) 10343 | 0.003572 | | 1 2 2 1 | 11 2 1 2 | 57 25 | (-) 10399 | -0.007135 | | 1 2 2 1 | 13 2 1 2 | 59 25 | (-) 10514 | -0.003007 | | 4 2 3 1 | 1 2 1 1 | 90 2 | (+) 12785 | 0.004879 | | 4 2 3 1 | 1 2 1 1 | 90 2 | (-) 12785 | 0.011267 | | 4 2 3 1 | 2 2 1 1 | 91 2 | (-) 12875 | -0.005390 | | 4 2 3 1 | 1 2 1 2 | 90 25 | (+) 12808 | -0.003070 | | 4 2 3 1 | 1 2 1 2 | 90 25 | (-) 12808 | -0.007074 | | 4 2 3 1 | 2 2 1 2 | 91 25 | (-) 12898 | 0.003572 | | 4 2 3 1 | 3 2 1 2 | 92 25 | (+) 12989 | 0.003116 | | 4 2 3 1 | 3 2 1 2 | 92 25 | (-) 12989 | -0.007135 | | 1 1 2 2 | 11 5 1 1 | 57 51 | (-) 10425 | -0.003741 | | 4 1 3 2 | 3 5 1 1 | 92 51 | (+) 13015 | 0.010377 | | 4 1 3 2 | 3 10 1 1 | 92 56 | (+) 13020 | 0.003432 | | 4 1 3 2 | 1 11 1 1 | 90 57 | (+) 12840 | -0.010377 | | 4 1 3 2 | 2 11 1 1 | 91 57 | (+) 12930 | 0.003432 | | 4 4 3 3 | 3 1 1 1 | 92 90 | (-) 13054 | 0.003741 | | 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 13830 | 0.003788 | | 3 3 1 1 | 2 2 2 1 | 25 2 | (-) 14130 | -0.004524 | | 3 3 1 1 | 5 2 2 1 | 28 2 | (-) 14208 | 0.004335 | | 4 3 2 1 | 1 2 1 1 | 47 2 | (+) 14911 | 0.004879 | | 4 3 2 1 | 1 2 1 1 | 47 2 | (-) 14911 | 0.011267 | | 4 3 2 1 | 2 2 1 1 | 48 2 | (-) 14958 | -0.005390 | | 4 3 2 1 | 1 2 1 2 | 47 25 | (+) 14934 | -0.003070 | | 4 3 2 1 | 1 2 1 2 | 47 25 | (-) 14934 | -0.007074 | | 4 3 2 1 | 2 2 1 2 | 48 25 | (-) 14981 | 0.003572 | | 4 3 2 1 | 3 2 1 2 | 49 25 | (+) 15029 | 0.003116 | | 4 3 2 1 | 3 2 1 2 | 49 25 | (-) 15029 | -0.007135 | | 1 3 3 1 | 2 2 1 1 | 59 2 | (-) 15541 | 0.003569 | | 1 3 3 1 | 3 2 1 1 | 60 2 | (-) 15600 | -0.004660 | | 1 3 3 1 | 4 2 1 1 | 61 2 | (-) 15660 | -0.003140 | | 1 3 3 1 | 5 2 1 1 | 62 2 | (-) 15721 | 0.011267 | | 1 3 3 1 | 10 2 1 1 | 67 2 | (-) 16041 | 0.005390 | | 1 3 3 1 | 5 2 1 2 | 62 25 | (-) 15744 | -0.007074 | | 1 3 3 1 | 8 2 1 2 | 65 25 | (-) 15933 | -0.003300 | | 1 3 3 1 | 10 2 1 2 | 67 25 | (-) 16064 | -0.003572 | | 1 3 3 1 | 11 2 1 2 | 68 25 | (-) 16131 | 0.007135 | | 1 3 3 1 | 13 2 1 2 | 70 25 | (-) 16268 | -0.003007 | | 4 4 2 2 | 3 1 1 1 | 49 47 | (-) 15051 | 0.003741 | | 1 1 3 3 | 11 5 1 1 | 68 62 | (-) 16168 | -0.003741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9443 Printed all single excitations greater than 0.199468 Printed all double excitations greater than 0.002915 ******************************************************************************* -------------------------- 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 0.3770612189 10.2603576991 2 0.4494174325 12.2292704266 3 0.4992741584 13.5859409502 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.685870021273900 @@ 2 2 -459.613513807701565 @@ 2 3 -459.563657081813574 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9291 % Double Excitation Contribution : 3.0709 % ||T1||/||T2|| : 5.6182 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 | | 0.967827 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.076267 | | 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | 0.058175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.196905 Printed all double excitations greater than 0.035048 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4535 % Double Excitation Contribution : 2.5465 % ||T1||/||T2|| : 6.1863 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 | | 0.761260 | | 1 2 | 3 1 | 49 | | -0.557531 | | 1 2 | 4 1 | 50 | | -0.217924 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.035126 | | 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | 0.036055 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.045124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.197437 Printed all double excitations greater than 0.031915 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0668 % Double Excitation Contribution : 2.9332 % ||T1||/||T2|| : 5.7526 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 | | 0.601933 | | 1 2 | 3 1 | 49 | | 0.751398 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.040275 | | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.052297 | | 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | 0.037830 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.048474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.197045 Printed all double excitations greater than 0.034253 ******************************************************************************* -------------------------- 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 0.3675788957 10.0023305591 2 0.4124643498 11.2237258965 3 0.4884530470 13.2914835305 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.695352344479886 @@ 2 2 -459.650466890366374 @@ 2 3 -459.574478193204243 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0770 % Double Excitation Contribution (+/-): 0.2540 % / 0.6690 % ||T1||/||T2|| : 10.3604 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 | | 0.967445 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.031154 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.022500 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.028560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.199075 Printed all double excitations greater than 0.019215 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4021 % Double Excitation Contribution (+/-): 0.1433 % / 0.4546 % ||T1||/||T2|| : 12.8939 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 | | -0.634029 | | 1 2 | 3 1 | 49 | | 0.678612 | | 1 2 | 4 1 | 50 | | 0.293044 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.016070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.199401 Printed all double excitations greater than 0.015465 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1264 % Double Excitation Contribution (+/-): 0.2286 % / 0.6450 % ||T1||/||T2|| : 10.6522 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 | | 0.736594 | | 1 2 | 3 1 | 49 | | 0.634965 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | 0.020330 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.022932 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.026673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.199124 Printed all double excitations greater than 0.018693 ******************************************************************************* -------------------------- 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 0.3770612189 10.2603576991 2 0.4494174325 12.2292704266 3 0.4992741584 13.5859409502 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.685870021273900 @@ 3 2 -459.613513807701565 @@ 3 3 -459.563657081813631 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9291 % Double Excitation Contribution : 3.0709 % ||T1||/||T2|| : 5.6182 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 | | 0.967827 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | 0.058175 | | 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.076267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.196905 Printed all double excitations greater than 0.035048 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4535 % Double Excitation Contribution : 2.5465 % ||T1||/||T2|| : 6.1863 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 | | 0.761260 | | 1 3 | 3 1 | 60 | | -0.557531 | | 1 3 | 4 1 | 61 | | -0.217924 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | 0.036055 | | 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.035126 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.045124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.197437 Printed all double excitations greater than 0.031915 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0668 % Double Excitation Contribution : 2.9332 % ||T1||/||T2|| : 5.7526 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 | | 0.601933 | | 1 3 | 3 1 | 60 | | 0.751398 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | 0.037830 | | 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.040275 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.048474 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.052297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.197045 Printed all double excitations greater than 0.034253 ******************************************************************************* -------------------------- 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 0.3675788957 10.0023305591 2 0.4124643498 11.2237258965 3 0.4884530470 13.2914835305 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.695352344479943 @@ 3 2 -459.650466890366374 @@ 3 3 -459.574478193204300 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0770 % Double Excitation Contribution (+/-): 0.2540 % / 0.6690 % ||T1||/||T2|| : 10.3604 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 | | 0.967445 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.028560 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.031154 | | 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.022500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.199075 Printed all double excitations greater than 0.019215 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4021 % Double Excitation Contribution (+/-): 0.1433 % / 0.4546 % ||T1||/||T2|| : 12.8939 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 | | -0.634029 | | 1 3 | 3 1 | 60 | | 0.678612 | | 1 3 | 4 1 | 61 | | 0.293044 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.016070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.199401 Printed all double excitations greater than 0.015465 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1264 % Double Excitation Contribution (+/-): 0.2286 % / 0.6450 % ||T1||/||T2|| : 10.6522 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 | | 0.736594 | | 1 3 | 3 1 | 60 | | 0.634965 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.022932 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.026673 | | 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | -0.020330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.199124 Printed all double excitations greater than 0.018693 ******************************************************************************* -------------------------- 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 0.5238701240 14.2552312209 2 0.5275374475 14.3550241695 3 0.5751777098 15.6513816512 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.539061116184939 @@ 4 2 -459.535393792690400 @@ 4 3 -459.487753530377574 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1695 % Double Excitation Contribution : 2.8305 % ||T1||/||T2|| : 5.8592 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 | | 0.693215 | | 3 2 | 1 1 | 23 | | 0.693217 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.044845 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.050445 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.044845 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.050445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.197149 Printed all double excitations greater than 0.033648 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3123 % Double Excitation Contribution : 2.6877 % ||T1||/||T2|| : 6.0172 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 | | 0.692842 | | 3 2 | 1 1 | 23 | | -0.692835 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.042197 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.042196 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.042197 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.042197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.197294 Printed all double excitations greater than 0.032788 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6688 % Double Excitation Contribution : 2.3312 % ||T1||/||T2|| : 6.4727 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 | | 0.693094 | | 3 2 | 2 1 | 24 | | -0.693101 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.007319 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 101 | -0.007319 | | 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | -0.009712 | | 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | 0.009098 | | 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | 0.009711 | | 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | -0.009098 | | 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | 0.006657 | | 4 2 2 1 | 3 2 1 1 | 49 2 | 149 | -0.008824 | | 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | -0.012065 | | 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | -0.024604 | | 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | -0.011704 | | 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | -0.008624 | | 4 2 2 1 | 3 2 1 2 | 49 25 | 2449 | 0.009866 | | 4 2 2 1 | 4 2 1 2 | 50 25 | 2450 | 0.006246 | | 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | 0.017120 | | 4 2 2 1 | 10 2 1 2 | 56 25 | 2456 | 0.007187 | | 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | -0.015238 | | 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | 0.024604 | | 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | -0.011704 | | 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | -0.017120 | | 1 2 3 1 | 34 2 1 2 | 91 25 | 2491 | 0.007187 | | 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | -0.015238 | | 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | -0.024603 | | 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | 0.017122 | | 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | 0.011704 | | 3 1 1 2 | 2 2 2 1 | 25 48 | 4725 | -0.007188 | | 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | 0.015238 | | 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | -0.006657 | | 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | 0.008623 | | 3 1 1 2 | 2 14 1 1 | 2 60 | 5902 | 0.008824 | | 3 1 1 2 | 2 14 2 1 | 25 60 | 5925 | -0.009866 | | 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | 0.012065 | | 3 1 1 2 | 2 15 2 1 | 25 61 | 6025 | -0.006246 | | 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | -0.024603 | | 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | 0.017122 | | 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | -0.011704 | | 3 1 1 2 | 2 21 2 1 | 25 67 | 6625 | 0.007187 | | 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | -0.015238 | | 4 1 2 2 | 3 1 1 1 | 49 47 | 4649 | -0.007911 | | 4 1 2 2 | 8 1 1 1 | 54 47 | 4654 | -0.012750 | | 4 1 2 2 | 5 14 1 1 | 51 60 | 5951 | -0.007912 | | 4 1 2 2 | 3 16 1 1 | 49 62 | 6149 | -0.007911 | | 4 1 2 2 | 8 16 1 1 | 54 62 | 6154 | -0.012750 | | 4 1 2 2 | 11 16 1 1 | 57 62 | 6157 | 0.007836 | | 4 1 2 2 | 5 19 1 1 | 51 65 | 6451 | -0.012750 | | 4 1 2 2 | 5 22 1 1 | 51 68 | 6751 | -0.007835 | | 1 1 3 2 | 35 1 1 1 | 92 47 | 4692 | 0.007835 | | 1 1 3 2 | 33 3 1 1 | 90 49 | 4890 | -0.007835 | | 1 1 3 2 | 33 14 1 1 | 90 60 | 5990 | 0.007913 | | 1 1 3 2 | 33 19 1 1 | 90 65 | 6490 | 0.012750 | | 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | -0.012792 | | 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | 0.007501 | | 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | -0.009061 | | 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | 0.008055 | | 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | -0.013510 | | 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.009332 | | 4 1 1 1 | 7 5 2 2 | 18 48 | 13214 | -0.009501 | | 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | -0.010848 | | 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | 0.016786 | | 4 1 1 1 | 9 9 1 2 | 9 52 | 13477 | -0.008209 | | 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | -0.011093 | | 4 1 1 1 | 9 10 1 2 | 9 53 | 13545 | -0.008592 | | 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | 0.012950 | | 4 1 1 1 | 2 13 1 2 | 2 56 | 13742 | -0.008308 | | 4 1 1 1 | 3 13 1 2 | 3 56 | 13743 | -0.007577 | | 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | 0.012792 | | 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | -0.007501 | | 3 1 2 1 | 22 23 1 1 | 44 23 | 11540 | 0.010266 | | 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | 0.008503 | | 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | -0.006513 | | 3 1 2 1 | 2 3 1 2 | 24 46 | 13084 | 0.010265 | | 3 1 2 1 | 3 3 1 2 | 25 46 | 13085 | -0.008667 | | 3 1 2 1 | 8 3 1 2 | 30 46 | 13090 | -0.008504 | | 3 1 2 1 | 10 3 1 2 | 32 46 | 13092 | -0.006948 | | 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | 0.012950 | | 3 1 2 1 | 22 13 1 2 | 44 56 | 13784 | 0.007388 | | 2 1 3 1 | 22 23 1 1 | 67 23 | 11563 | -0.010265 | | 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | -0.008504 | | 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | -0.012280 | | 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | -0.012792 | | 2 1 3 1 | 8 2 1 2 | 53 45 | 13045 | -0.007511 | | 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | -0.007501 | | 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | -0.022155 | | 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | 0.011342 | | 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.011087 | | 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | -0.012950 | | 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | 0.011129 | | 2 1 3 1 | 6 9 1 2 | 51 52 | 13519 | -0.009774 | | 2 1 3 1 | 9 9 1 2 | 54 52 | 13522 | -0.007648 | | 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | -0.012950 | | 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | 0.011799 | | 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | 0.006513 | | 4 2 1 2 | 1 5 1 1 | 1 91 | 16121 | 0.008667 | | 4 2 1 2 | 6 5 1 1 | 6 91 | 16126 | -0.008504 | | 4 2 1 2 | 8 5 1 1 | 8 91 | 16128 | 0.006948 | | 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | -0.011798 | | 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | 0.012279 | | 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | -0.012792 | | 3 2 2 2 | 7 4 1 1 | 29 90 | 16081 | 0.007511 | | 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | -0.007501 | | 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | 0.013508 | | 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.009331 | | 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | -0.012950 | | 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | -0.016786 | | 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | 0.011093 | | 3 2 2 2 | 8 11 1 1 | 30 97 | 16558 | 0.008592 | | 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | -0.012950 | | 3 2 2 2 | 21 15 1 1 | 43 101 | 16843 | -0.007388 | | 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | 0.009061 | | 2 2 3 2 | 23 4 1 1 | 68 90 | 16120 | 0.010266 | | 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | 0.022153 | | 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | -0.011341 | | 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.011086 | | 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | 0.012950 | | 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | -0.008054 | | 2 2 3 2 | 17 6 1 1 | 62 92 | 16250 | 0.009501 | | 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | 0.010847 | | 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | -0.011128 | | 2 2 3 2 | 8 10 1 1 | 53 96 | 16513 | 0.008208 | | 2 2 3 2 | 5 11 1 1 | 50 97 | 16578 | 0.009774 | | 2 2 3 2 | 8 11 1 1 | 53 97 | 16581 | 0.007648 | | 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | 0.012950 | | 2 2 3 2 | 1 14 1 1 | 46 100 | 16778 | 0.008308 | | 2 2 3 2 | 2 14 1 1 | 47 100 | 16779 | 0.007577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.197655 Printed all double excitations greater than 0.006107 ******************************************************************************* -------------------------- 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 0.5117934785 13.9266089798 2 0.5287196559 14.3871936969 3 0.5476804286 14.9031425682 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.551137761701455 @@ 4 2 -459.534211584277386 @@ 4 3 -459.515250811562112 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2471 % Double Excitation Contribution (+/-): 0.1855 % / 0.5674 % ||T1||/||T2|| : 11.4811 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 | | 0.696866 | | 3 2 | 1 1 | 23 | | 0.696867 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.019506 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.019506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.199246 Printed all double excitations greater than 0.017354 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1357 % Double Excitation Contribution (+/-): 0.1941 % / 0.6701 % ||T1||/||T2|| : 10.7100 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 | | 0.699901 | | 3 2 | 1 1 | 23 | | -0.699900 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.024188 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.024188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.199134 Printed all double excitations greater than 0.018593 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4548 % Double Excitation Contribution (+/-): 0.1228 % / 0.4224 % ||T1||/||T2|| : 13.5064 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 | | 0.693622 | | 3 2 | 2 1 | 24 | | 0.693618 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003653 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | -0.003653 | | 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.004774 | | 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | 0.004446 | | 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.004774 | | 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | -0.004446 | | 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | 0.003311 | | 4 2 2 1 | 3 2 1 1 | 49 2 | (-) 149 | -0.004223 | | 4 2 2 1 | 4 2 1 1 | 50 2 | (-) 150 | -0.002996 | | 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | -0.006653 | | 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | -0.004155 | | 4 2 2 1 | 5 2 1 2 | 51 25 | (-) 2451 | 0.005041 | | 4 2 2 1 | 8 2 1 2 | 54 25 | (-) 2454 | -0.003707 | | 4 2 2 1 | 11 2 1 2 | 57 25 | (-) 2457 | 0.003150 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | -0.004526 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | 0.011461 | | 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | -0.005644 | | 1 2 3 1 | 2 2 1 2 | 59 25 | (-) 2459 | -0.003051 | | 1 2 3 1 | 33 2 1 2 | 90 25 | (+) 2490 | 0.004032 | | 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | -0.007313 | | 1 2 3 1 | 34 2 1 2 | 91 25 | (-) 2491 | 0.003428 | | 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | -0.006844 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | -0.004525 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | -0.011460 | | 3 1 1 2 | 2 1 2 1 | 25 47 | (+) 4625 | 0.004032 | | 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | 0.007313 | | 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | 0.005644 | | 3 1 1 2 | 2 2 2 1 | 25 48 | (-) 4725 | -0.003428 | | 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | 0.006844 | | 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | -0.003311 | | 3 1 1 2 | 2 14 1 1 | 2 60 | (-) 5902 | 0.004222 | | 3 1 1 2 | 2 15 1 1 | 2 61 | (-) 6002 | 0.002996 | | 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | -0.006653 | | 3 1 1 2 | 2 16 2 1 | 25 62 | (-) 6125 | 0.005041 | | 3 1 1 2 | 2 19 2 1 | 25 65 | (-) 6425 | 0.003707 | | 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | -0.004155 | | 3 1 1 2 | 2 22 2 1 | 25 68 | (-) 6725 | 0.003151 | | 3 1 1 2 | 2 24 2 1 | 25 70 | (-) 6925 | 0.003051 | | 4 1 2 2 | 8 1 1 1 | 54 47 | (-) 4654 | 0.003268 | | 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | -0.005106 | | 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | 0.004921 | | 4 1 2 2 | 5 14 1 1 | 51 60 | (-) 5951 | 0.004195 | | 4 1 2 2 | 2 16 1 1 | 48 62 | (+) 6148 | -0.002972 | | 4 1 2 2 | 3 16 1 1 | 49 62 | (+) 6149 | 0.004252 | | 4 1 2 2 | 3 16 1 1 | 49 62 | (-) 6149 | 0.004194 | | 4 1 2 2 | 8 16 1 1 | 54 62 | (-) 6154 | 0.006194 | | 4 1 2 2 | 11 16 1 1 | 57 62 | (-) 6157 | -0.003859 | | 4 1 2 2 | 5 19 1 1 | 51 65 | (+) 6451 | -0.006411 | | 4 1 2 2 | 5 19 1 1 | 51 65 | (-) 6451 | 0.006194 | | 4 1 2 2 | 3 22 1 1 | 49 68 | (+) 6749 | -0.004864 | | 4 1 2 2 | 4 22 1 1 | 50 68 | (+) 6750 | -0.003878 | | 4 1 2 2 | 5 22 1 1 | 51 68 | (-) 6751 | 0.003859 | | 4 1 2 2 | 5 24 1 1 | 51 70 | (-) 6951 | 0.003078 | | 1 1 3 2 | 35 1 1 1 | 92 47 | (-) 4692 | 0.003674 | | 1 1 3 2 | 33 3 1 1 | 90 49 | (-) 4890 | -0.003674 | | 1 1 3 2 | 2 16 1 1 | 59 62 | (-) 6159 | 0.003078 | | 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | 0.004921 | | 1 1 3 2 | 33 19 1 1 | 90 65 | (-) 6490 | -0.003268 | | 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | -0.005106 | | 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | -0.004327 | | 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | 0.005810 | | 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | -0.006450 | | 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | 0.004206 | | 4 1 1 1 | 10 4 2 2 | 21 47 | (+) 13149 | 0.003879 | | 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.004524 | | 4 1 1 1 | 7 5 2 2 | 18 48 | (+) 13214 | 0.003690 | | 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | -0.004529 | | 4 1 1 1 | 8 5 2 2 | 19 48 | (+) 13215 | 0.003389 | | 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | -0.005221 | | 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | 0.006587 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (+) 13477 | 0.003404 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | -0.003964 | | 4 1 1 1 | 4 9 2 2 | 15 52 | (+) 13483 | -0.003168 | | 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | -0.005495 | | 4 1 1 1 | 9 10 1 2 | 9 53 | (-) 13545 | -0.004263 | | 4 1 1 1 | 2 13 1 2 | 2 56 | (+) 13742 | 0.003184 | | 4 1 1 1 | 2 13 1 2 | 2 56 | (-) 13742 | -0.004070 | | 4 1 1 1 | 3 13 1 2 | 3 56 | (-) 13743 | -0.003711 | | 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | -0.005771 | | 3 1 2 1 | 4 2 1 2 | 26 45 | (+) 13018 | -0.003527 | | 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | -0.003153 | | 3 1 2 1 | 2 3 1 2 | 24 46 | (+) 13084 | 0.003054 | | 3 1 2 1 | 2 3 1 2 | 24 46 | (-) 13084 | 0.005030 | | 3 1 2 1 | 3 3 1 2 | 25 46 | (-) 13085 | -0.004263 | | 3 1 2 1 | 4 3 1 2 | 26 46 | (+) 13086 | 0.003651 | | 3 1 2 1 | 8 3 1 2 | 30 46 | (+) 13090 | -0.003165 | | 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | -0.004190 | | 3 1 2 1 | 10 3 1 2 | 32 46 | (+) 13092 | 0.003155 | | 3 1 2 1 | 10 3 1 2 | 32 46 | (-) 13092 | -0.003480 | | 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.006390 | | 3 1 2 1 | 2 4 1 2 | 24 47 | (+) 13152 | 0.003218 | | 3 1 2 1 | 22 13 1 2 | 44 56 | (-) 13784 | 0.003385 | | 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | -0.006000 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | -0.005600 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | -0.006306 | | 2 1 3 1 | 8 2 1 2 | 53 45 | (-) 13045 | -0.003670 | | 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | -0.003719 | | 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | -0.011043 | | 2 1 3 1 | 20 3 1 2 | 65 46 | (-) 13125 | 0.004061 | | 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.005138 | | 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.004391 | | 2 1 3 1 | 15 5 1 2 | 60 48 | (-) 13256 | 0.005094 | | 2 1 3 1 | 6 9 1 2 | 51 52 | (-) 13519 | -0.003915 | | 2 1 3 1 | 9 9 1 2 | 54 52 | (-) 13522 | -0.003083 | | 2 1 3 1 | 22 13 1 2 | 67 56 | (-) 13807 | 0.004540 | | 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | -0.003153 | | 4 2 1 2 | 1 5 1 1 | 1 91 | (-) 16121 | -0.004263 | | 4 2 1 2 | 2 5 1 1 | 2 91 | (+) 16122 | 0.003651 | | 4 2 1 2 | 6 5 1 1 | 6 91 | (+) 16126 | 0.003165 | | 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | 0.004190 | | 4 2 1 2 | 8 5 1 1 | 8 91 | (+) 16128 | 0.003155 | | 4 2 1 2 | 8 5 1 1 | 8 91 | (-) 16128 | -0.003480 | | 4 2 1 2 | 9 15 2 1 | 20 101 | (+) 16820 | -0.003218 | | 4 2 1 2 | 9 15 2 1 | 20 101 | (-) 16820 | 0.004541 | | 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | -0.006000 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | 0.005600 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | 0.006306 | | 3 2 2 2 | 7 4 1 1 | 29 90 | (-) 16081 | -0.003670 | | 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | 0.003719 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | 0.005772 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | -0.006452 | | 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.004524 | | 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.006390 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | -0.004206 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | 0.006587 | | 3 2 2 2 | 10 9 1 1 | 32 95 | (+) 16424 | -0.003879 | | 3 2 2 2 | 5 11 1 1 | 27 97 | (+) 16555 | 0.003527 | | 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | -0.005495 | | 3 2 2 2 | 8 11 1 1 | 30 97 | (-) 16558 | -0.004263 | | 3 2 2 2 | 21 15 1 1 | 43 101 | (-) 16843 | 0.003385 | | 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | -0.004327 | | 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | 0.005811 | | 2 2 3 2 | 23 4 1 1 | 68 90 | (+) 16120 | -0.003054 | | 2 2 3 2 | 23 4 1 1 | 68 90 | (-) 16120 | -0.005030 | | 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | -0.011045 | | 2 2 3 2 | 19 5 1 1 | 64 91 | (-) 16184 | 0.004061 | | 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.005138 | | 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.004391 | | 2 2 3 2 | 17 6 1 1 | 62 92 | (+) 16250 | 0.003690 | | 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | -0.004529 | | 2 2 3 2 | 18 6 1 1 | 63 92 | (+) 16251 | 0.003389 | | 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | -0.005221 | | 2 2 3 2 | 14 7 1 1 | 59 93 | (-) 16315 | 0.005094 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (+) 16513 | 0.003404 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | -0.003964 | | 2 2 3 2 | 14 10 1 1 | 59 96 | (+) 16519 | -0.003169 | | 2 2 3 2 | 5 11 1 1 | 50 97 | (-) 16578 | -0.003915 | | 2 2 3 2 | 8 11 1 1 | 53 97 | (-) 16581 | -0.003083 | | 2 2 3 2 | 1 14 1 1 | 46 100 | (+) 16778 | 0.003184 | | 2 2 3 2 | 1 14 1 1 | 46 100 | (-) 16778 | -0.004070 | | 2 2 3 2 | 2 14 1 1 | 47 100 | (-) 16779 | -0.003712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.199454 Printed all double excitations greater than 0.002953 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 : -460.0629312402081723 Iter. 1: Coupled cluster CCSD energy : -460.0765600545671532 Iter. 2: Coupled cluster CCSD energy : -460.0805857803464960 Iter. 3: Coupled cluster CCSD energy : -460.0805933307084388 Iter. 4: Coupled cluster CCSD energy : -460.0805776585888225 Iter. 5: Coupled cluster CCSD energy : -460.0805770611904677 Iter. 6: Coupled cluster CCSD energy : -460.0805769506143861 Iter. 7: Coupled cluster CCSD energy : -460.0805773978826778 Iter. 8: Coupled cluster CCSD energy : -460.0805773928547069 CCSD energy converged to within 0.10D-07 is -460.080577392855 Final 2-norm of the CC vector function: 1.68262418D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.8391020745 Total RSTAR energy: -460.0629312402 Total CCSD energy: -460.0805773929 +--------------------------------------------+ ! 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 0.5207145842 14.1693646132 2 0.5576349277 15.1740182663 3 0.5673554513 15.4385271696 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.559862808699791 @@ 1 2 -459.522942465163624 @@ 1 3 -459.513221941531526 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7514 % Double Excitation Contribution : 3.2486 % ||T1||/||T2|| : 5.4573 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 | | -0.691502 | | 3 3 | 1 1 | 110 | | 0.691502 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.054315 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.054315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.196725 Printed all double excitations greater than 0.036048 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1740 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7407 % Double Excitation Contribution : 5.2593 % ||T1||/||T2|| : 4.2443 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 | | 0.920659 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | 0.053455 | | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | 0.057962 | | 2 1 2 1 | 2 1 1 2 | 88 44 | 3872 | -0.048047 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.057962 | | 3 1 3 1 | 2 1 1 2 | 111 44 | 6149 | -0.048047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9283 Printed all single excitations greater than 0.194670 Printed all double excitations greater than 0.045866 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5368 % Double Excitation Contribution : 4.4632 % ||T1||/||T2|| : 4.6266 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 | | 0.238385 | | 1 1 | 2 2 | 45 | | -0.292827 | | 2 2 | 1 1 | 87 | | 0.627645 | | 3 3 | 1 1 | 110 | | 0.627645 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.049639 | | 3 2 3 2 | 1 1 1 1 | 110 87 | 6082 | 0.071390 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.049639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.195486 Printed all double excitations greater than 0.042253 -------------------------- 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 0.4892247378 13.3124823058 2 0.5097186140 13.8701490442 3 0.5121070644 13.9351420863 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.591352655035848 @@ 1 2 -459.570858778865841 @@ 1 3 -459.568470328445926 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2757 % Double Excitation Contribution (+/-): 0.2738 % / 0.4505 % ||T1||/||T2|| : 11.7077 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 | | 0.667598 | | 3 3 | 1 1 | 110 | | 0.667598 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.032171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9447 Printed all single excitations greater than 0.199274 Printed all double excitations greater than 0.017021 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0432 % Double Excitation Contribution (+/-): 0.1732 % / 0.7836 % ||T1||/||T2|| : 10.1741 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 | | 0.695566 | | 3 3 | 1 1 | 110 | | -0.695566 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | 0.040457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.199041 Printed all double excitations greater than 0.019564 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2621 % Double Excitation Contribution (+/-): 0.1792 % / 0.5587 % ||T1||/||T2|| : 11.5984 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 | | -0.663119 | | 3 3 | 2 1 | 111 | | -0.663119 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 1 1 | 88 1 | (-) 3829 | 0.004011 | | 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | -0.004716 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | 0.004094 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | 0.005306 | | 2 1 2 1 | 5 3 1 1 | 91 3 | (-) 4098 | -0.004030 | | 2 1 2 1 | 2 4 1 1 | 88 4 | (-) 3832 | 0.008925 | | 2 1 2 1 | 2 5 1 1 | 88 5 | (+) 3833 | 0.004685 | | 2 1 2 1 | 2 9 1 1 | 88 9 | (-) 3837 | 0.004623 | | 2 1 2 1 | 2 2 1 2 | 88 45 | (-) 3873 | 0.005798 | | 2 1 2 1 | 2 3 1 2 | 88 46 | (+) 3874 | -0.005039 | | 2 1 2 1 | 2 3 1 2 | 88 46 | (-) 3874 | -0.003478 | | 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | -0.004697 | | 2 1 2 1 | 3 3 1 2 | 89 46 | (-) 3962 | 0.005533 | | 2 1 2 1 | 7 3 1 2 | 93 46 | (+) 4324 | -0.003786 | | 2 1 2 1 | 7 3 1 2 | 93 46 | (-) 4324 | 0.005439 | | 2 1 2 1 | 3 4 1 2 | 89 47 | (+) 3963 | -0.004214 | | 2 1 2 1 | 3 4 1 2 | 89 47 | (-) 3963 | 0.006133 | | 2 1 2 1 | 7 4 1 2 | 93 47 | (-) 4325 | 0.004486 | | 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | 0.003866 | | 2 1 2 1 | 2 7 1 2 | 88 50 | (+) 3878 | -0.003576 | | 2 1 2 1 | 5 8 1 2 | 91 51 | (+) 4146 | 0.003599 | | 2 1 2 1 | 2 13 1 2 | 88 56 | (+) 3884 | -0.004377 | | 3 1 3 1 | 2 1 1 1 | 111 1 | (-) 6106 | 0.004011 | | 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | -0.004716 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | 0.004094 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | 0.005306 | | 3 1 3 1 | 5 3 1 1 | 114 3 | (-) 6444 | -0.004030 | | 3 1 3 1 | 2 4 1 1 | 111 4 | (-) 6109 | 0.008925 | | 3 1 3 1 | 2 5 1 1 | 111 5 | (+) 6110 | -0.004685 | | 3 1 3 1 | 2 9 1 1 | 111 9 | (-) 6114 | 0.004623 | | 3 1 3 1 | 2 2 1 2 | 111 45 | (-) 6150 | 0.005798 | | 3 1 3 1 | 2 3 1 2 | 111 46 | (+) 6151 | -0.005039 | | 3 1 3 1 | 2 3 1 2 | 111 46 | (-) 6151 | -0.003478 | | 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | -0.004697 | | 3 1 3 1 | 3 3 1 2 | 112 46 | (-) 6262 | 0.005533 | | 3 1 3 1 | 7 3 1 2 | 116 46 | (+) 6716 | -0.003786 | | 3 1 3 1 | 7 3 1 2 | 116 46 | (-) 6716 | 0.005439 | | 3 1 3 1 | 3 4 1 2 | 112 47 | (+) 6263 | -0.004214 | | 3 1 3 1 | 3 4 1 2 | 112 47 | (-) 6263 | 0.006133 | | 3 1 3 1 | 7 4 1 2 | 116 47 | (-) 6717 | 0.004486 | | 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | 0.003866 | | 3 1 3 1 | 2 7 1 2 | 111 50 | (+) 6155 | -0.003576 | | 3 1 3 1 | 5 8 1 2 | 114 51 | (+) 6492 | 0.003599 | | 3 1 3 1 | 2 13 1 2 | 111 56 | (+) 6161 | -0.004377 | | 2 2 2 2 | 2 1 1 1 | 88 87 | (-) 3915 | 0.013185 | | 2 2 2 2 | 4 2 1 1 | 90 88 | (-) 4093 | -0.006058 | | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.007874 | | 3 2 3 2 | 2 1 1 1 | 111 87 | (+) 6192 | -0.006105 | | 3 2 3 2 | 2 1 1 1 | 111 87 | (-) 6192 | 0.008380 | | 3 2 3 2 | 5 1 1 1 | 114 87 | (+) 6528 | -0.004560 | | 3 2 3 2 | 1 2 1 1 | 110 88 | (+) 6083 | -0.006105 | | 3 2 3 2 | 1 2 1 1 | 110 88 | (-) 6083 | -0.008380 | | 3 2 3 2 | 2 2 1 1 | 111 88 | (+) 6193 | 0.003704 | | 3 2 3 2 | 3 2 1 1 | 112 88 | (+) 6304 | 0.007595 | | 3 2 3 2 | 4 2 1 1 | 113 88 | (-) 6416 | -0.004297 | | 3 2 3 2 | 7 2 1 1 | 116 88 | (+) 6758 | 0.005095 | | 3 2 3 2 | 2 3 1 1 | 111 89 | (+) 6194 | 0.007595 | | 3 2 3 2 | 2 4 1 1 | 111 90 | (-) 6195 | 0.004297 | | 3 2 3 2 | 5 4 1 1 | 114 90 | (+) 6531 | -0.003675 | | 3 2 3 2 | 1 5 1 1 | 110 91 | (+) 6086 | -0.004560 | | 3 2 3 2 | 4 5 1 1 | 113 91 | (+) 6419 | -0.003675 | | 3 2 3 2 | 2 7 1 1 | 111 93 | (+) 6198 | 0.005095 | | 3 3 3 3 | 2 1 1 1 | 111 110 | (-) 6215 | 0.013185 | | 3 3 3 3 | 4 2 1 1 | 113 111 | (-) 6439 | -0.006058 | | 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 8780 | 0.004006 | | 2 2 1 1 | 2 2 2 1 | 25 2 | (-) 9080 | -0.004585 | | 2 2 1 1 | 5 2 2 1 | 28 2 | (-) 9158 | 0.005134 | | 1 2 2 1 | 2 2 1 1 | 48 2 | (-) 9908 | 0.004705 | | 1 2 2 1 | 3 2 1 1 | 49 2 | (-) 9956 | -0.005505 | | 1 2 2 1 | 4 2 1 1 | 50 2 | (-) 10005 | -0.004301 | | 1 2 2 1 | 5 2 1 1 | 51 2 | (-) 10055 | -0.013868 | | 1 2 2 1 | 10 2 1 1 | 56 2 | (-) 10320 | -0.007148 | | 1 2 2 1 | 2 2 1 2 | 48 25 | (-) 9931 | -0.003532 | | 1 2 2 1 | 5 2 1 2 | 51 25 | (-) 10078 | 0.009665 | | 1 2 2 1 | 8 2 1 2 | 54 25 | (-) 10234 | -0.003851 | | 1 2 2 1 | 10 2 1 2 | 56 25 | (-) 10343 | 0.004876 | | 1 2 2 1 | 11 2 1 2 | 57 25 | (-) 10399 | -0.008877 | | 1 2 2 1 | 13 2 1 2 | 59 25 | (-) 10514 | -0.003908 | | 4 2 3 1 | 1 2 1 1 | 90 2 | (+) 12785 | 0.004685 | | 4 2 3 1 | 1 2 1 1 | 90 2 | (-) 12785 | 0.013868 | | 4 2 3 1 | 2 2 1 1 | 91 2 | (-) 12875 | -0.007148 | | 4 2 3 1 | 1 2 1 2 | 90 25 | (-) 12808 | -0.009665 | | 4 2 3 1 | 2 2 1 2 | 91 25 | (-) 12898 | 0.004876 | | 4 2 3 1 | 3 2 1 2 | 92 25 | (-) 12989 | -0.008877 | | 1 1 2 2 | 11 5 1 1 | 57 51 | (-) 10425 | -0.003912 | | 4 1 3 2 | 3 5 1 1 | 92 51 | (+) 13015 | 0.010961 | | 4 1 3 2 | 3 10 1 1 | 92 56 | (+) 13020 | 0.003762 | | 4 1 3 2 | 1 11 1 1 | 90 57 | (+) 12840 | -0.010961 | | 4 1 3 2 | 2 11 1 1 | 91 57 | (+) 12930 | 0.003762 | | 4 4 3 3 | 3 1 1 1 | 92 90 | (-) 13054 | 0.003912 | | 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 13830 | 0.004006 | | 3 3 1 1 | 2 2 2 1 | 25 2 | (-) 14130 | -0.004585 | | 3 3 1 1 | 5 2 2 1 | 28 2 | (-) 14208 | 0.005134 | | 4 3 2 1 | 1 2 1 1 | 47 2 | (+) 14911 | 0.004685 | | 4 3 2 1 | 1 2 1 1 | 47 2 | (-) 14911 | 0.013868 | | 4 3 2 1 | 2 2 1 1 | 48 2 | (-) 14958 | -0.007148 | | 4 3 2 1 | 1 2 1 2 | 47 25 | (-) 14934 | -0.009665 | | 4 3 2 1 | 2 2 1 2 | 48 25 | (-) 14981 | 0.004876 | | 4 3 2 1 | 3 2 1 2 | 49 25 | (-) 15029 | -0.008877 | | 1 3 3 1 | 2 2 1 1 | 59 2 | (-) 15541 | 0.004705 | | 1 3 3 1 | 3 2 1 1 | 60 2 | (-) 15600 | -0.005505 | | 1 3 3 1 | 4 2 1 1 | 61 2 | (-) 15660 | -0.004301 | | 1 3 3 1 | 5 2 1 1 | 62 2 | (-) 15721 | 0.013868 | | 1 3 3 1 | 10 2 1 1 | 67 2 | (-) 16041 | 0.007148 | | 1 3 3 1 | 2 2 1 2 | 59 25 | (-) 15564 | -0.003532 | | 1 3 3 1 | 5 2 1 2 | 62 25 | (-) 15744 | -0.009665 | | 1 3 3 1 | 8 2 1 2 | 65 25 | (-) 15933 | -0.003851 | | 1 3 3 1 | 10 2 1 2 | 67 25 | (-) 16064 | -0.004876 | | 1 3 3 1 | 11 2 1 2 | 68 25 | (-) 16131 | 0.008877 | | 1 3 3 1 | 13 2 1 2 | 70 25 | (-) 16268 | -0.003908 | | 4 4 2 2 | 3 1 1 1 | 49 47 | (-) 15051 | 0.003912 | | 1 1 3 3 | 11 5 1 1 | 68 62 | (-) 16168 | -0.003912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9402 Printed all single excitations greater than 0.199261 Printed all double excitations greater than 0.003436 ******************************************************************************* -------------------------- 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 0.3762502041 10.2382888625 2 0.4458944144 12.1334042271 3 0.4962830107 13.5045476819 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.704327188766626 @@ 2 2 -459.634682978461683 @@ 2 3 -459.584294382124710 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2344 % Double Excitation Contribution : 3.7656 % ||T1||/||T2|| : 5.0553 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 | | 0.962882 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.080818 | | 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | 0.057767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.196198 Printed all double excitations greater than 0.038810 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3892 % Double Excitation Contribution : 3.6108 % ||T1||/||T2|| : 5.1667 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 | | 0.745112 | | 1 2 | 3 1 | 49 | | -0.565995 | | 1 2 | 4 1 | 50 | | -0.223354 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | 0.039085 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.049704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.196356 Printed all double excitations greater than 0.038004 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0497 % Double Excitation Contribution : 3.9503 % ||T1||/||T2|| : 4.9310 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 | | 0.611769 | | 1 2 | 3 1 | 49 | | 0.735244 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.042040 | | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.059342 | | 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | 0.040572 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.053283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.196010 Printed all double excitations greater than 0.039751 ******************************************************************************* -------------------------- 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 0.3666115282 9.9760071509 2 0.4097638476 11.1502414926 3 0.4862069156 13.2303631857 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.713965864608497 @@ 2 2 -459.670813545247825 @@ 2 3 -459.594370477262657 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9210 % Double Excitation Contribution (+/-): 0.2368 % / 0.8422 % ||T1||/||T2|| : 9.5748 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 | | 0.965081 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.033604 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.021519 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.029308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.198918 Printed all double excitations greater than 0.020775 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1858 % Double Excitation Contribution (+/-): 0.1470 % / 0.6672 % ||T1||/||T2|| : 11.0374 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 | | -0.628569 | | 1 2 | 3 1 | 49 | | 0.680905 | | 1 2 | 4 1 | 50 | | 0.296383 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.018448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.199184 Printed all double excitations greater than 0.018046 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9144 % Double Excitation Contribution (+/-): 0.2187 % / 0.8668 % ||T1||/||T2|| : 9.5456 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 | | 0.738867 | | 1 2 | 3 1 | 49 | | 0.629103 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.024311 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.029316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.198911 Printed all double excitations greater than 0.020838 ******************************************************************************* -------------------------- 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 0.3762502041 10.2382888625 2 0.4458944144 12.1334042271 3 0.4962830107 13.5045476819 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.704327188766626 @@ 3 2 -459.634682978461683 @@ 3 3 -459.584294382124710 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2344 % Double Excitation Contribution : 3.7656 % ||T1||/||T2|| : 5.0553 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 | | 0.962882 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | 0.057767 | | 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.080818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.196198 Printed all double excitations greater than 0.038810 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3892 % Double Excitation Contribution : 3.6108 % ||T1||/||T2|| : 5.1667 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 | | 0.745112 | | 1 3 | 3 1 | 60 | | -0.565995 | | 1 3 | 4 1 | 61 | | -0.223354 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | 0.039085 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.049704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.196356 Printed all double excitations greater than 0.038004 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0497 % Double Excitation Contribution : 3.9503 % ||T1||/||T2|| : 4.9310 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 | | 0.611769 | | 1 3 | 3 1 | 60 | | 0.735244 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | 0.040572 | | 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.042040 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.053283 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.059342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.196010 Printed all double excitations greater than 0.039751 ******************************************************************************* -------------------------- 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 0.3666115282 9.9760071509 2 0.4097638476 11.1502414926 3 0.4862069156 13.2303631857 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.713965864608554 @@ 3 2 -459.670813545247825 @@ 3 3 -459.594370477262771 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9210 % Double Excitation Contribution (+/-): 0.2368 % / 0.8422 % ||T1||/||T2|| : 9.5748 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 | | 0.965081 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.029308 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.033604 | | 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.021519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.198918 Printed all double excitations greater than 0.020775 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1858 % Double Excitation Contribution (+/-): 0.1470 % / 0.6672 % ||T1||/||T2|| : 11.0374 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 | | -0.628569 | | 1 3 | 3 1 | 60 | | 0.680905 | | 1 3 | 4 1 | 61 | | 0.296383 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.018448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.199184 Printed all double excitations greater than 0.018046 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9144 % Double Excitation Contribution (+/-): 0.2187 % / 0.8668 % ||T1||/||T2|| : 9.5456 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 | | 0.738867 | | 1 3 | 3 1 | 60 | | 0.629103 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.024311 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.029316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.198911 Printed all double excitations greater than 0.020838 ******************************************************************************* -------------------------- 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 0.5207142319 14.1693550284 2 0.5244139298 14.2700289275 3 0.5691494921 15.4873455021 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.559863160934924 @@ 4 2 -459.556163463102735 @@ 4 3 -459.511427900767615 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1019 % Double Excitation Contribution : 3.8981 % ||T1||/||T2|| : 4.9652 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 | | 0.689177 | | 3 2 | 1 1 | 23 | | 0.689176 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.049430 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.058836 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.049430 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.058836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.196063 Printed all double excitations greater than 0.039487 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3059 % Double Excitation Contribution : 3.6941 % ||T1||/||T2|| : 5.1059 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 | | 0.688747 | | 3 2 | 1 1 | 23 | | -0.688747 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.046571 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.046571 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.046571 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.046571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.196271 Printed all double excitations greater than 0.038440 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3726 % Double Excitation Contribution : 3.6274 % ||T1||/||T2|| : 5.1544 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 | | 0.688019 | | 3 2 | 2 1 | 24 | | -0.688027 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.007659 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 101 | -0.007659 | | 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | -0.009143 | | 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | 0.010639 | | 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | 0.009143 | | 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | -0.010639 | | 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | 0.008276 | | 4 2 2 1 | 3 2 1 1 | 49 2 | 149 | -0.010660 | | 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | -0.016226 | | 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | -0.029749 | | 4 2 2 1 | 9 2 1 1 | 55 2 | 155 | -0.008171 | | 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | -0.015485 | | 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | -0.011629 | | 4 2 2 1 | 3 2 1 2 | 49 25 | 2449 | 0.012622 | | 4 2 2 1 | 4 2 1 2 | 50 25 | 2450 | 0.009509 | | 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | 0.022999 | | 4 2 2 1 | 6 2 1 2 | 52 25 | 2452 | -0.008431 | | 4 2 2 1 | 10 2 1 2 | 56 25 | 2456 | 0.010017 | | 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | -0.018569 | | 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | 0.029749 | | 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | -0.015485 | | 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | -0.022999 | | 1 2 3 1 | 34 2 1 2 | 91 25 | 2491 | 0.010017 | | 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | -0.018569 | | 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | -0.029749 | | 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | 0.022999 | | 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | 0.015485 | | 3 1 1 2 | 2 2 2 1 | 25 48 | 4725 | -0.010017 | | 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | 0.018569 | | 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | -0.008276 | | 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | 0.011629 | | 3 1 1 2 | 2 14 1 1 | 2 60 | 5902 | 0.010660 | | 3 1 1 2 | 2 14 2 1 | 25 60 | 5925 | -0.012621 | | 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | 0.016226 | | 3 1 1 2 | 2 15 2 1 | 25 61 | 6025 | -0.009509 | | 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | -0.029749 | | 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | 0.022999 | | 3 1 1 2 | 2 17 2 1 | 25 63 | 6225 | 0.008431 | | 3 1 1 2 | 2 20 1 1 | 2 66 | 6502 | 0.008171 | | 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | -0.015485 | | 3 1 1 2 | 2 21 2 1 | 25 67 | 6625 | 0.010017 | | 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | -0.018569 | | 4 1 2 2 | 3 1 1 1 | 49 47 | 4649 | -0.011821 | | 4 1 2 2 | 8 1 1 1 | 54 47 | 4654 | -0.014696 | | 4 1 2 2 | 5 14 1 1 | 51 60 | 5951 | -0.011820 | | 4 1 2 2 | 3 16 1 1 | 49 62 | 6149 | -0.011821 | | 4 1 2 2 | 8 16 1 1 | 54 62 | 6154 | -0.014696 | | 4 1 2 2 | 11 16 1 1 | 57 62 | 6157 | 0.007904 | | 4 1 2 2 | 5 19 1 1 | 51 65 | 6451 | -0.014696 | | 4 1 2 2 | 5 22 1 1 | 51 68 | 6751 | -0.007904 | | 1 1 3 2 | 35 1 1 1 | 92 47 | 4692 | 0.007904 | | 1 1 3 2 | 33 3 1 1 | 90 49 | 4890 | -0.007904 | | 1 1 3 2 | 33 14 1 1 | 90 60 | 5990 | 0.011820 | | 1 1 3 2 | 33 19 1 1 | 90 65 | 6490 | 0.014696 | | 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | -0.018697 | | 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | 0.011413 | | 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | -0.011906 | | 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | 0.012014 | | 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | -0.014579 | | 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.009443 | | 4 1 1 1 | 7 5 2 2 | 18 48 | 13214 | -0.009995 | | 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | -0.012301 | | 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | 0.018820 | | 4 1 1 1 | 9 9 1 2 | 9 52 | 13477 | -0.007806 | | 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | -0.011288 | | 4 1 1 1 | 9 10 1 2 | 9 53 | 13545 | -0.008982 | | 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | 0.018346 | | 4 1 1 1 | 2 13 1 2 | 2 56 | 13742 | -0.009013 | | 4 1 1 1 | 3 13 1 2 | 3 56 | 13743 | -0.008427 | | 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | 0.018697 | | 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | -0.011413 | | 3 1 2 1 | 22 23 1 1 | 44 23 | 11540 | 0.017077 | | 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | 0.011224 | | 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | -0.008041 | | 3 1 2 1 | 2 3 1 2 | 24 46 | 13084 | 0.017077 | | 3 1 2 1 | 3 3 1 2 | 25 46 | 13085 | -0.011475 | | 3 1 2 1 | 8 3 1 2 | 30 46 | 13090 | -0.011224 | | 3 1 2 1 | 10 3 1 2 | 32 46 | 13092 | -0.009141 | | 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | 0.018346 | | 2 1 3 1 | 22 23 1 1 | 67 23 | 11563 | -0.017077 | | 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | -0.011224 | | 2 1 3 1 | 23 1 1 2 | 68 44 | 12992 | 0.009961 | | 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | -0.016402 | | 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | -0.018698 | | 2 1 3 1 | 8 2 1 2 | 53 45 | 13045 | -0.009515 | | 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | -0.011413 | | 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | -0.030503 | | 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | 0.015710 | | 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.013671 | | 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | -0.018346 | | 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | 0.010244 | | 2 1 3 1 | 6 9 1 2 | 51 52 | 13519 | -0.008108 | | 2 1 3 1 | 9 9 1 2 | 54 52 | 13522 | -0.007831 | | 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | -0.018346 | | 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | 0.013435 | | 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | 0.008041 | | 4 2 1 2 | 1 5 1 1 | 1 91 | 16121 | 0.011475 | | 4 2 1 2 | 6 5 1 1 | 6 91 | 16126 | -0.011224 | | 4 2 1 2 | 8 5 1 1 | 8 91 | 16128 | 0.009141 | | 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | -0.013435 | | 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | 0.016402 | | 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | -0.018697 | | 3 2 2 2 | 7 4 1 1 | 29 90 | 16081 | 0.009515 | | 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | -0.011413 | | 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | 0.014578 | | 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.009443 | | 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | -0.018346 | | 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | -0.018819 | | 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | 0.011288 | | 3 2 2 2 | 8 11 1 1 | 30 97 | 16558 | 0.008982 | | 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | -0.018346 | | 2 2 3 2 | 22 3 1 1 | 67 89 | 16051 | -0.009961 | | 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | 0.011906 | | 2 2 3 2 | 23 4 1 1 | 68 90 | 16120 | 0.017077 | | 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | 0.030503 | | 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | -0.015710 | | 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.013671 | | 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | 0.018346 | | 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | -0.012014 | | 2 2 3 2 | 17 6 1 1 | 62 92 | 16250 | 0.009994 | | 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | 0.012301 | | 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | -0.010244 | | 2 2 3 2 | 8 10 1 1 | 53 96 | 16513 | 0.007806 | | 2 2 3 2 | 5 11 1 1 | 50 97 | 16578 | 0.008108 | | 2 2 3 2 | 8 11 1 1 | 53 97 | 16581 | 0.007831 | | 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | 0.018346 | | 2 2 3 2 | 1 14 1 1 | 46 100 | 16778 | 0.009013 | | 2 2 3 2 | 2 14 1 1 | 47 100 | 16779 | 0.008427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.196339 Printed all double excitations greater than 0.007618 ******************************************************************************* -------------------------- 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 0.5097174041 13.8701161211 2 0.5250481881 14.2872879755 3 0.5438741962 14.7995697138 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.570859988769143 @@ 4 2 -459.555529204741333 @@ 4 3 -459.536703196687085 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0431 % Double Excitation Contribution (+/-): 0.1733 % / 0.7836 % ||T1||/||T2|| : 10.1740 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 | | 0.695563 | | 3 2 | 1 1 | 23 | | 0.695564 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.022132 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.022132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.199041 Printed all double excitations greater than 0.019564 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8603 % Double Excitation Contribution (+/-): 0.1862 % / 0.9536 % ||T1||/||T2|| : 9.3134 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 | | 0.698775 | | 3 2 | 1 1 | 23 | | -0.698775 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.028323 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.028323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198857 Printed all double excitations greater than 0.021352 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2138 % Double Excitation Contribution (+/-): 0.1279 % / 0.6583 % ||T1||/||T2|| : 11.2334 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 | | 0.692545 | | 3 2 | 2 1 | 24 | | 0.692545 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003888 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | -0.003888 | | 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.005034 | | 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | 0.005457 | | 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.005034 | | 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | -0.005457 | | 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | 0.004260 | | 4 2 2 1 | 3 2 1 1 | 49 2 | (-) 149 | -0.004863 | | 4 2 2 1 | 4 2 1 1 | 50 2 | (-) 150 | -0.004161 | | 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | -0.007348 | | 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | -0.005166 | | 4 2 2 1 | 5 2 1 2 | 51 25 | (-) 2451 | 0.005489 | | 4 2 2 1 | 8 2 1 2 | 54 25 | (-) 2454 | -0.004028 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | -0.004338 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | 0.014947 | | 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | -0.007822 | | 1 2 3 1 | 2 2 1 2 | 59 25 | (-) 2459 | -0.003782 | | 1 2 3 1 | 33 2 1 2 | 90 25 | (+) 2490 | 0.004377 | | 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | -0.010794 | | 1 2 3 1 | 34 2 1 2 | 91 25 | (-) 2491 | 0.004993 | | 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | -0.008840 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | -0.004338 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | -0.014947 | | 3 1 1 2 | 2 1 2 1 | 25 47 | (+) 4625 | 0.004377 | | 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | 0.010794 | | 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | 0.007822 | | 3 1 1 2 | 2 2 2 1 | 25 48 | (-) 4725 | -0.004993 | | 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | 0.008840 | | 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | -0.004260 | | 3 1 1 2 | 2 14 1 1 | 2 60 | (-) 5902 | 0.004863 | | 3 1 1 2 | 2 15 1 1 | 2 61 | (-) 6002 | 0.004161 | | 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | -0.007348 | | 3 1 1 2 | 2 16 2 1 | 25 62 | (-) 6125 | 0.005489 | | 3 1 1 2 | 2 19 2 1 | 25 65 | (-) 6425 | 0.004028 | | 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | -0.005166 | | 3 1 1 2 | 2 24 2 1 | 25 70 | (-) 6925 | 0.003782 | | 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | -0.005622 | | 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | 0.005151 | | 4 1 2 2 | 5 14 1 1 | 51 60 | (-) 5951 | 0.006379 | | 4 1 2 2 | 2 16 1 1 | 48 62 | (+) 6148 | -0.004249 | | 4 1 2 2 | 3 16 1 1 | 49 62 | (+) 6149 | 0.004617 | | 4 1 2 2 | 3 16 1 1 | 49 62 | (-) 6149 | 0.006379 | | 4 1 2 2 | 8 16 1 1 | 54 62 | (-) 6154 | 0.007494 | | 4 1 2 2 | 11 16 1 1 | 57 62 | (-) 6157 | -0.004229 | | 4 1 2 2 | 5 19 1 1 | 51 65 | (+) 6451 | -0.006274 | | 4 1 2 2 | 5 19 1 1 | 51 65 | (-) 6451 | 0.007494 | | 4 1 2 2 | 3 22 1 1 | 49 68 | (+) 6749 | -0.005244 | | 4 1 2 2 | 4 22 1 1 | 50 68 | (+) 6750 | -0.004153 | | 4 1 2 2 | 5 22 1 1 | 51 68 | (-) 6751 | 0.004229 | | 4 1 2 2 | 5 24 1 1 | 51 70 | (-) 6951 | 0.003790 | | 1 1 3 2 | 35 1 1 1 | 92 47 | (-) 4692 | 0.003758 | | 1 1 3 2 | 33 3 1 1 | 90 49 | (-) 4890 | -0.003758 | | 1 1 3 2 | 2 16 1 1 | 59 62 | (-) 6159 | 0.003790 | | 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | 0.005151 | | 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | -0.005622 | | 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | -0.005806 | | 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | 0.006061 | | 4 1 1 1 | 1 4 1 2 | 1 47 | (-) 13129 | 0.004007 | | 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | -0.007529 | | 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | 0.004519 | | 4 1 1 1 | 9 4 2 2 | 20 47 | (-) 13148 | 0.003654 | | 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.004811 | | 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | -0.005059 | | 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | -0.006254 | | 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | 0.006992 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (+) 13477 | 0.003637 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | -0.004059 | | 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | -0.005779 | | 4 1 1 1 | 9 10 1 2 | 9 53 | (-) 13545 | -0.004645 | | 4 1 1 1 | 2 13 1 2 | 2 56 | (-) 13742 | -0.004768 | | 4 1 1 1 | 3 13 1 2 | 3 56 | (-) 13743 | -0.004392 | | 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | -0.004913 | | 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | -0.004047 | | 3 1 2 1 | 2 3 1 2 | 24 46 | (+) 13084 | 0.003583 | | 3 1 2 1 | 2 3 1 2 | 24 46 | (-) 13084 | 0.008799 | | 3 1 2 1 | 3 3 1 2 | 25 46 | (-) 13085 | -0.005751 | | 3 1 2 1 | 7 3 1 2 | 29 46 | (-) 13089 | 0.003826 | | 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | -0.005777 | | 3 1 2 1 | 10 3 1 2 | 32 46 | (-) 13092 | -0.004618 | | 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.009339 | | 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | -0.008321 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | -0.005826 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | -0.009669 | | 2 1 3 1 | 8 2 1 2 | 53 45 | (-) 13045 | -0.004820 | | 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | -0.005756 | | 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | -0.015132 | | 2 1 3 1 | 20 3 1 2 | 65 46 | (-) 13125 | 0.005407 | | 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.006443 | | 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.005984 | | 2 1 3 1 | 15 5 1 2 | 60 48 | (-) 13256 | 0.005104 | | 2 1 3 1 | 3 11 1 2 | 48 54 | (-) 13652 | -0.003793 | | 2 1 3 1 | 22 13 1 2 | 67 56 | (-) 13807 | 0.004859 | | 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | -0.004047 | | 4 2 1 2 | 1 5 1 1 | 1 91 | (-) 16121 | -0.005751 | | 4 2 1 2 | 5 5 1 1 | 5 91 | (-) 16125 | -0.003826 | | 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | 0.005777 | | 4 2 1 2 | 8 5 1 1 | 8 91 | (-) 16128 | -0.004618 | | 4 2 1 2 | 9 15 2 1 | 20 101 | (-) 16820 | 0.004859 | | 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | -0.008321 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | 0.005826 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | 0.009669 | | 3 2 2 2 | 7 4 1 1 | 29 90 | (-) 16081 | -0.004820 | | 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | 0.005756 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | 0.004913 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | -0.007529 | | 3 2 2 2 | 19 5 1 1 | 41 91 | (-) 16161 | 0.003654 | | 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.004811 | | 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.009339 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | -0.004519 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | 0.006992 | | 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | -0.005779 | | 3 2 2 2 | 8 11 1 1 | 30 97 | (-) 16558 | -0.004645 | | 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | -0.005806 | | 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | 0.006061 | | 2 2 3 2 | 23 4 1 1 | 68 90 | (+) 16120 | -0.003583 | | 2 2 3 2 | 23 4 1 1 | 68 90 | (-) 16120 | -0.008799 | | 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | -0.015132 | | 2 2 3 2 | 19 5 1 1 | 64 91 | (-) 16184 | 0.005407 | | 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.006443 | | 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.005984 | | 2 2 3 2 | 23 5 1 1 | 68 91 | (-) 16188 | 0.004007 | | 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | -0.005059 | | 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | -0.006254 | | 2 2 3 2 | 14 7 1 1 | 59 93 | (-) 16315 | 0.005104 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (+) 16513 | 0.003637 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | -0.004059 | | 2 2 3 2 | 2 13 1 1 | 47 99 | (-) 16711 | -0.003793 | | 2 2 3 2 | 1 14 1 1 | 46 100 | (-) 16778 | -0.004768 | | 2 2 3 2 | 2 14 1 1 | 47 100 | (-) 16779 | -0.004392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.199212 Printed all double excitations greater than 0.003547 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 : -460.0805773928547069 Iter. 1: Coupled cluster CC3 energy : -460.0890672398683705 Iter. 2: Coupled cluster CC3 energy : -460.0895294445231798 Iter. 3: Coupled cluster CC3 energy : -460.0896300308560285 Iter. 4: Coupled cluster CC3 energy : -460.0896314855112905 Iter. 5: Coupled cluster CC3 energy : -460.0896297202943970 Iter. 6: Coupled cluster CC3 energy : -460.0896299683539610 Iter. 7: Coupled cluster CC3 energy : -460.0896300418496025 Iter. 8: Coupled cluster CC3 energy : -460.0896300464207229 CC3 energy converged to within 0.10D-07 is -460.089630046421 Final 2-norm of the CC vector function: 5.09424964D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.8391020745 Total RSTAR energy: -460.0805773929 Total CC3 energy: -460.0896300464 +--------------------------------------------+ ! 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= 0.567355 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5188689372 14.1191420044 2 0.5546855554 15.0937617633 3 0.5639970001 15.3471390617 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.570761109232933 @@ 1 2 -459.534944491035276 @@ 1 3 -459.525633046369308 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2121 % Double Excitation Contribution : 3.7879 % ||T1||/||T2|| : 5.0399 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 | | -0.689617 | | 3 3 | 1 1 | 110 | | 0.689617 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.060243 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.060243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.196176 Printed all double excitations greater than 0.038925 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3199 % Double Excitation Contribution : 6.6801 % ||T1||/||T2|| : 3.7376 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 | | 0.919437 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | 0.061785 | | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | 0.070136 | | 2 1 2 1 | 2 1 1 2 | 88 44 | 3872 | -0.056266 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.070136 | | 3 1 3 1 | 2 1 1 2 | 111 44 | 6149 | -0.056266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9302 Printed all single excitations greater than 0.193204 Printed all double excitations greater than 0.051692 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5522 % Double Excitation Contribution : 5.4478 % ||T1||/||T2|| : 4.1661 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 | | 0.198335 | | 1 1 | 2 2 | 45 | | -0.281969 | | 2 2 | 1 1 | 87 | | 0.634135 | | 3 3 | 1 1 | 110 | | 0.634135 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.056684 | | 3 2 3 2 | 1 1 1 1 | 110 87 | 6082 | 0.086535 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.056684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.194476 Printed all double excitations greater than 0.046681 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= 0.563997 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.518870 14.119183 2 0.554686 15.093786 3 0.563997 15.347148 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.525632720620536 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2121 % Double Excitation Contribution : 3.7879 % ||T1||/||T2|| : 5.0399 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 | | -0.689617 | | 3 3 | 1 1 | 110 | | 0.689617 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.060243 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.060243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.196176 Printed all double excitations greater than 0.038925 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3200 % Double Excitation Contribution : 6.6800 % ||T1||/||T2|| : 3.7377 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 | | 0.919431 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | 0.061784 | | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | 0.070135 | | 2 1 2 1 | 2 1 1 2 | 88 44 | 3872 | -0.056266 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.070135 | | 3 1 3 1 | 2 1 1 2 | 111 44 | 6149 | -0.056266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9302 Printed all single excitations greater than 0.193205 Printed all double excitations greater than 0.051691 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5520 % Double Excitation Contribution : 5.4480 % ||T1||/||T2|| : 4.1660 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 | | 0.198402 | | 1 1 | 2 2 | 45 | | -0.281969 | | 2 2 | 1 1 | 87 | | 0.634123 | | 3 3 | 1 1 | 110 | | 0.634123 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.056683 | | 3 2 3 2 | 1 1 1 1 | 110 87 | 6082 | 0.086534 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.056683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.194476 Printed all double excitations greater than 0.046682 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= 0.554686 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.518875 14.119296 2 0.554701 15.094189 Converged root to diff. -0.000015 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.534928782197710 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2121 % Double Excitation Contribution : 3.7879 % ||T1||/||T2|| : 5.0399 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 | | -0.689617 | | 3 3 | 1 1 | 110 | | 0.689617 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.060243 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.060243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.196176 Printed all double excitations greater than 0.038925 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3269 % Double Excitation Contribution : 6.6731 % ||T1||/||T2|| : 3.7397 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 | | 0.919472 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | 0.061744 | | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | 0.070066 | | 2 1 2 1 | 2 1 1 2 | 88 44 | 3872 | -0.056228 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.070066 | | 3 1 3 1 | 2 1 1 2 | 111 44 | 6149 | -0.056228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9303 Printed all single excitations greater than 0.193212 Printed all double excitations greater than 0.051665 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.518875 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.518925 14.120674 Converged root to diff. -0.000051 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.570704791236892 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2228 % Double Excitation Contribution : 3.7772 % ||T1||/||T2|| : 5.0472 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 | | -0.689655 | | 3 3 | 1 1 | 110 | | 0.689655 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.060108 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.060108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.196186 Printed all double excitations greater than 0.038870 -------------------------- 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= 0.512107 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4886601280 13.2971184902 2 0.5083398052 13.8326297491 3 0.5118766702 13.9288727417 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.600969918455405 @@ 1 2 -459.581290241198587 @@ 1 3 -459.577753376193186 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1522 % Double Excitation Contribution (+/-): 0.3399 % / 0.5079 % ||T1||/||T2|| : 10.8145 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 | | 0.668178 | | 3 3 | 1 1 | 110 | | 0.668178 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.037666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9457 Printed all single excitations greater than 0.199150 Printed all double excitations greater than 0.018415 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8590 % Double Excitation Contribution (+/-): 0.2072 % / 0.9338 % ||T1||/||T2|| : 9.3082 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 | | 0.695147 | | 3 3 | 1 1 | 110 | | -0.695147 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | 0.046891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.198856 Printed all double excitations greater than 0.021364 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1657 % Double Excitation Contribution (+/-): 0.2054 % / 0.6289 % ||T1||/||T2|| : 10.9023 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 | | -0.663602 | | 3 3 | 2 1 | 111 | | -0.663602 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 1 1 | 88 1 | (-) 3829 | 0.004398 | | 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | -0.005210 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | 0.004522 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | 0.005893 | | 2 1 2 1 | 5 3 1 1 | 91 3 | (-) 4098 | -0.004228 | | 2 1 2 1 | 2 4 1 1 | 88 4 | (-) 3832 | 0.009649 | | 2 1 2 1 | 2 5 1 1 | 88 5 | (+) 3833 | 0.005020 | | 2 1 2 1 | 2 9 1 1 | 88 9 | (-) 3837 | 0.004860 | | 2 1 2 1 | 1 2 1 2 | 87 45 | (-) 3786 | -0.003775 | | 2 1 2 1 | 2 2 1 2 | 88 45 | (-) 3873 | 0.006523 | | 2 1 2 1 | 2 3 1 2 | 88 46 | (+) 3874 | -0.005774 | | 2 1 2 1 | 2 3 1 2 | 88 46 | (-) 3874 | -0.003857 | | 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | -0.005181 | | 2 1 2 1 | 3 3 1 2 | 89 46 | (-) 3962 | 0.005953 | | 2 1 2 1 | 7 3 1 2 | 93 46 | (+) 4324 | -0.003990 | | 2 1 2 1 | 7 3 1 2 | 93 46 | (-) 4324 | 0.005606 | | 2 1 2 1 | 3 4 1 2 | 89 47 | (+) 3963 | -0.004547 | | 2 1 2 1 | 3 4 1 2 | 89 47 | (-) 3963 | 0.006571 | | 2 1 2 1 | 7 4 1 2 | 93 47 | (-) 4325 | 0.004646 | | 2 1 2 1 | 2 6 1 2 | 88 49 | (+) 3877 | -0.003686 | | 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | 0.004082 | | 2 1 2 1 | 2 7 1 2 | 88 50 | (+) 3878 | -0.003918 | | 2 1 2 1 | 5 8 1 2 | 91 51 | (+) 4146 | 0.003767 | | 2 1 2 1 | 2 13 1 2 | 88 56 | (+) 3884 | -0.004627 | | 3 1 3 1 | 2 1 1 1 | 111 1 | (-) 6106 | 0.004398 | | 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | -0.005210 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | 0.004522 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | 0.005893 | | 3 1 3 1 | 5 3 1 1 | 114 3 | (-) 6444 | -0.004228 | | 3 1 3 1 | 2 4 1 1 | 111 4 | (-) 6109 | 0.009649 | | 3 1 3 1 | 2 5 1 1 | 111 5 | (+) 6110 | -0.005020 | | 3 1 3 1 | 2 9 1 1 | 111 9 | (-) 6114 | 0.004860 | | 3 1 3 1 | 1 2 1 2 | 110 45 | (-) 6040 | -0.003775 | | 3 1 3 1 | 2 2 1 2 | 111 45 | (-) 6150 | 0.006523 | | 3 1 3 1 | 2 3 1 2 | 111 46 | (+) 6151 | -0.005774 | | 3 1 3 1 | 2 3 1 2 | 111 46 | (-) 6151 | -0.003857 | | 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | -0.005181 | | 3 1 3 1 | 3 3 1 2 | 112 46 | (-) 6262 | 0.005953 | | 3 1 3 1 | 7 3 1 2 | 116 46 | (+) 6716 | -0.003990 | | 3 1 3 1 | 7 3 1 2 | 116 46 | (-) 6716 | 0.005606 | | 3 1 3 1 | 3 4 1 2 | 112 47 | (+) 6263 | -0.004547 | | 3 1 3 1 | 3 4 1 2 | 112 47 | (-) 6263 | 0.006571 | | 3 1 3 1 | 7 4 1 2 | 116 47 | (-) 6717 | 0.004646 | | 3 1 3 1 | 2 6 1 2 | 111 49 | (+) 6154 | -0.003686 | | 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | 0.004082 | | 3 1 3 1 | 2 7 1 2 | 111 50 | (+) 6155 | -0.003918 | | 3 1 3 1 | 5 8 1 2 | 114 51 | (+) 6492 | 0.003767 | | 3 1 3 1 | 2 13 1 2 | 111 56 | (+) 6161 | -0.004627 | | 2 2 2 2 | 2 1 1 1 | 88 87 | (-) 3915 | 0.014558 | | 2 2 2 2 | 4 2 1 1 | 90 88 | (-) 4093 | -0.006350 | | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.008808 | | 3 2 3 2 | 2 1 1 1 | 111 87 | (+) 6192 | -0.007179 | | 3 2 3 2 | 2 1 1 1 | 111 87 | (-) 6192 | 0.009621 | | 3 2 3 2 | 5 1 1 1 | 114 87 | (+) 6528 | -0.004787 | | 3 2 3 2 | 1 2 1 1 | 110 88 | (+) 6083 | -0.007179 | | 3 2 3 2 | 1 2 1 1 | 110 88 | (-) 6083 | -0.009621 | | 3 2 3 2 | 2 2 1 1 | 111 88 | (+) 6193 | 0.004086 | | 3 2 3 2 | 3 2 1 1 | 112 88 | (+) 6304 | 0.008324 | | 3 2 3 2 | 4 2 1 1 | 113 88 | (-) 6416 | -0.004613 | | 3 2 3 2 | 7 2 1 1 | 116 88 | (+) 6758 | 0.005337 | | 3 2 3 2 | 2 3 1 1 | 111 89 | (+) 6194 | 0.008324 | | 3 2 3 2 | 2 4 1 1 | 111 90 | (-) 6195 | 0.004613 | | 3 2 3 2 | 5 4 1 1 | 114 90 | (+) 6531 | -0.003837 | | 3 2 3 2 | 1 5 1 1 | 110 91 | (+) 6086 | -0.004787 | | 3 2 3 2 | 4 5 1 1 | 113 91 | (+) 6419 | -0.003837 | | 3 2 3 2 | 2 7 1 1 | 111 93 | (+) 6198 | 0.005337 | | 3 3 3 3 | 2 1 1 1 | 111 110 | (-) 6215 | 0.014558 | | 3 3 3 3 | 4 2 1 1 | 113 111 | (-) 6439 | -0.006350 | | 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 8780 | 0.004065 | | 2 2 1 1 | 2 2 2 1 | 25 2 | (-) 9080 | -0.004822 | | 2 2 1 1 | 5 2 2 1 | 28 2 | (-) 9158 | 0.005257 | | 1 2 2 1 | 2 2 1 1 | 48 2 | (-) 9908 | 0.005024 | | 1 2 2 1 | 3 2 1 1 | 49 2 | (-) 9956 | -0.005997 | | 1 2 2 1 | 4 2 1 1 | 50 2 | (-) 10005 | -0.004547 | | 1 2 2 1 | 5 2 1 1 | 51 2 | (-) 10055 | -0.014842 | | 1 2 2 1 | 10 2 1 1 | 56 2 | (-) 10320 | -0.007421 | | 1 2 2 1 | 2 2 1 2 | 48 25 | (-) 9931 | -0.003935 | | 1 2 2 1 | 5 2 1 2 | 51 25 | (-) 10078 | 0.010540 | | 1 2 2 1 | 8 2 1 2 | 54 25 | (-) 10234 | -0.004095 | | 1 2 2 1 | 10 2 1 2 | 56 25 | (-) 10343 | 0.005057 | | 1 2 2 1 | 11 2 1 2 | 57 25 | (-) 10399 | -0.009198 | | 1 2 2 1 | 13 2 1 2 | 59 25 | (-) 10514 | -0.004041 | | 4 2 3 1 | 1 2 1 1 | 90 2 | (+) 12785 | 0.005020 | | 4 2 3 1 | 1 2 1 1 | 90 2 | (-) 12785 | 0.014842 | | 4 2 3 1 | 2 2 1 1 | 91 2 | (-) 12875 | -0.007421 | | 4 2 3 1 | 1 2 1 2 | 90 25 | (-) 12808 | -0.010540 | | 4 2 3 1 | 2 2 1 2 | 91 25 | (-) 12898 | 0.005057 | | 4 2 3 1 | 3 2 1 2 | 92 25 | (-) 12989 | -0.009198 | | 1 1 2 2 | 11 5 1 1 | 57 51 | (-) 10425 | -0.004015 | | 4 1 3 2 | 3 5 1 1 | 92 51 | (+) 13015 | 0.011535 | | 4 1 3 2 | 3 10 1 1 | 92 56 | (+) 13020 | 0.003859 | | 4 1 3 2 | 1 11 1 1 | 90 57 | (+) 12840 | -0.011535 | | 4 1 3 2 | 2 11 1 1 | 91 57 | (+) 12930 | 0.003859 | | 4 4 3 3 | 3 1 1 1 | 92 90 | (-) 13054 | 0.004015 | | 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 13830 | 0.004065 | | 3 3 1 1 | 2 2 2 1 | 25 2 | (-) 14130 | -0.004822 | | 3 3 1 1 | 5 2 2 1 | 28 2 | (-) 14208 | 0.005257 | | 4 3 2 1 | 1 2 1 1 | 47 2 | (+) 14911 | 0.005020 | | 4 3 2 1 | 1 2 1 1 | 47 2 | (-) 14911 | 0.014842 | | 4 3 2 1 | 2 2 1 1 | 48 2 | (-) 14958 | -0.007421 | | 4 3 2 1 | 1 2 1 2 | 47 25 | (-) 14934 | -0.010540 | | 4 3 2 1 | 2 2 1 2 | 48 25 | (-) 14981 | 0.005057 | | 4 3 2 1 | 3 2 1 2 | 49 25 | (-) 15029 | -0.009198 | | 1 3 3 1 | 2 2 1 1 | 59 2 | (-) 15541 | 0.005024 | | 1 3 3 1 | 3 2 1 1 | 60 2 | (-) 15600 | -0.005997 | | 1 3 3 1 | 4 2 1 1 | 61 2 | (-) 15660 | -0.004547 | | 1 3 3 1 | 5 2 1 1 | 62 2 | (-) 15721 | 0.014842 | | 1 3 3 1 | 10 2 1 1 | 67 2 | (-) 16041 | 0.007421 | | 1 3 3 1 | 2 2 1 2 | 59 25 | (-) 15564 | -0.003935 | | 1 3 3 1 | 5 2 1 2 | 62 25 | (-) 15744 | -0.010540 | | 1 3 3 1 | 8 2 1 2 | 65 25 | (-) 15933 | -0.004095 | | 1 3 3 1 | 10 2 1 2 | 67 25 | (-) 16064 | -0.005057 | | 1 3 3 1 | 11 2 1 2 | 68 25 | (-) 16131 | 0.009198 | | 1 3 3 1 | 13 2 1 2 | 70 25 | (-) 16268 | -0.004041 | | 4 4 2 2 | 3 1 1 1 | 49 47 | (-) 15051 | 0.004015 | | 1 1 3 3 | 11 5 1 1 | 68 62 | (-) 16168 | -0.004015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9413 Printed all single excitations greater than 0.199164 Printed all double excitations greater than 0.003654 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= 0.511877 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.488660 13.297117 2 0.508340 13.832628 3 0.511877 13.928874 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.577753336113290 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1522 % Double Excitation Contribution (+/-): 0.3399 % / 0.5079 % ||T1||/||T2|| : 10.8145 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 | | 0.668178 | | 3 3 | 1 1 | 110 | | 0.668178 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.037666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9457 Printed all single excitations greater than 0.199150 Printed all double excitations greater than 0.018415 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8590 % Double Excitation Contribution (+/-): 0.2072 % / 0.9338 % ||T1||/||T2|| : 9.3082 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 | | 0.695147 | | 3 3 | 1 1 | 110 | | -0.695147 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | 0.046891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.198856 Printed all double excitations greater than 0.021364 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1657 % Double Excitation Contribution (+/-): 0.2054 % / 0.6289 % ||T1||/||T2|| : 10.9023 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 | | -0.663602 | | 3 3 | 2 1 | 111 | | -0.663602 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 1 1 | 88 1 | (-) 3829 | 0.004398 | | 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | -0.005210 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | 0.004522 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | 0.005893 | | 2 1 2 1 | 5 3 1 1 | 91 3 | (-) 4098 | -0.004228 | | 2 1 2 1 | 2 4 1 1 | 88 4 | (-) 3832 | 0.009649 | | 2 1 2 1 | 2 5 1 1 | 88 5 | (+) 3833 | 0.005020 | | 2 1 2 1 | 2 9 1 1 | 88 9 | (-) 3837 | 0.004860 | | 2 1 2 1 | 1 2 1 2 | 87 45 | (-) 3786 | -0.003775 | | 2 1 2 1 | 2 2 1 2 | 88 45 | (-) 3873 | 0.006523 | | 2 1 2 1 | 2 3 1 2 | 88 46 | (+) 3874 | -0.005774 | | 2 1 2 1 | 2 3 1 2 | 88 46 | (-) 3874 | -0.003857 | | 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | -0.005181 | | 2 1 2 1 | 3 3 1 2 | 89 46 | (-) 3962 | 0.005953 | | 2 1 2 1 | 7 3 1 2 | 93 46 | (+) 4324 | -0.003990 | | 2 1 2 1 | 7 3 1 2 | 93 46 | (-) 4324 | 0.005606 | | 2 1 2 1 | 3 4 1 2 | 89 47 | (+) 3963 | -0.004547 | | 2 1 2 1 | 3 4 1 2 | 89 47 | (-) 3963 | 0.006571 | | 2 1 2 1 | 7 4 1 2 | 93 47 | (-) 4325 | 0.004646 | | 2 1 2 1 | 2 6 1 2 | 88 49 | (+) 3877 | -0.003686 | | 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | 0.004082 | | 2 1 2 1 | 2 7 1 2 | 88 50 | (+) 3878 | -0.003918 | | 2 1 2 1 | 5 8 1 2 | 91 51 | (+) 4146 | 0.003767 | | 2 1 2 1 | 2 13 1 2 | 88 56 | (+) 3884 | -0.004627 | | 3 1 3 1 | 2 1 1 1 | 111 1 | (-) 6106 | 0.004398 | | 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | -0.005210 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | 0.004522 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | 0.005893 | | 3 1 3 1 | 5 3 1 1 | 114 3 | (-) 6444 | -0.004228 | | 3 1 3 1 | 2 4 1 1 | 111 4 | (-) 6109 | 0.009649 | | 3 1 3 1 | 2 5 1 1 | 111 5 | (+) 6110 | -0.005020 | | 3 1 3 1 | 2 9 1 1 | 111 9 | (-) 6114 | 0.004860 | | 3 1 3 1 | 1 2 1 2 | 110 45 | (-) 6040 | -0.003775 | | 3 1 3 1 | 2 2 1 2 | 111 45 | (-) 6150 | 0.006523 | | 3 1 3 1 | 2 3 1 2 | 111 46 | (+) 6151 | -0.005774 | | 3 1 3 1 | 2 3 1 2 | 111 46 | (-) 6151 | -0.003857 | | 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | -0.005181 | | 3 1 3 1 | 3 3 1 2 | 112 46 | (-) 6262 | 0.005953 | | 3 1 3 1 | 7 3 1 2 | 116 46 | (+) 6716 | -0.003990 | | 3 1 3 1 | 7 3 1 2 | 116 46 | (-) 6716 | 0.005606 | | 3 1 3 1 | 3 4 1 2 | 112 47 | (+) 6263 | -0.004547 | | 3 1 3 1 | 3 4 1 2 | 112 47 | (-) 6263 | 0.006571 | | 3 1 3 1 | 7 4 1 2 | 116 47 | (-) 6717 | 0.004646 | | 3 1 3 1 | 2 6 1 2 | 111 49 | (+) 6154 | -0.003686 | | 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | 0.004082 | | 3 1 3 1 | 2 7 1 2 | 111 50 | (+) 6155 | -0.003918 | | 3 1 3 1 | 5 8 1 2 | 114 51 | (+) 6492 | 0.003767 | | 3 1 3 1 | 2 13 1 2 | 111 56 | (+) 6161 | -0.004627 | | 2 2 2 2 | 2 1 1 1 | 88 87 | (-) 3915 | 0.014558 | | 2 2 2 2 | 4 2 1 1 | 90 88 | (-) 4093 | -0.006350 | | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.008808 | | 3 2 3 2 | 2 1 1 1 | 111 87 | (+) 6192 | -0.007179 | | 3 2 3 2 | 2 1 1 1 | 111 87 | (-) 6192 | 0.009621 | | 3 2 3 2 | 5 1 1 1 | 114 87 | (+) 6528 | -0.004787 | | 3 2 3 2 | 1 2 1 1 | 110 88 | (+) 6083 | -0.007179 | | 3 2 3 2 | 1 2 1 1 | 110 88 | (-) 6083 | -0.009621 | | 3 2 3 2 | 2 2 1 1 | 111 88 | (+) 6193 | 0.004086 | | 3 2 3 2 | 3 2 1 1 | 112 88 | (+) 6304 | 0.008324 | | 3 2 3 2 | 4 2 1 1 | 113 88 | (-) 6416 | -0.004613 | | 3 2 3 2 | 7 2 1 1 | 116 88 | (+) 6758 | 0.005337 | | 3 2 3 2 | 2 3 1 1 | 111 89 | (+) 6194 | 0.008324 | | 3 2 3 2 | 2 4 1 1 | 111 90 | (-) 6195 | 0.004613 | | 3 2 3 2 | 5 4 1 1 | 114 90 | (+) 6531 | -0.003837 | | 3 2 3 2 | 1 5 1 1 | 110 91 | (+) 6086 | -0.004787 | | 3 2 3 2 | 4 5 1 1 | 113 91 | (+) 6419 | -0.003837 | | 3 2 3 2 | 2 7 1 1 | 111 93 | (+) 6198 | 0.005337 | | 3 3 3 3 | 2 1 1 1 | 111 110 | (-) 6215 | 0.014558 | | 3 3 3 3 | 4 2 1 1 | 113 111 | (-) 6439 | -0.006350 | | 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 8780 | 0.004065 | | 2 2 1 1 | 2 2 2 1 | 25 2 | (-) 9080 | -0.004822 | | 2 2 1 1 | 5 2 2 1 | 28 2 | (-) 9158 | 0.005257 | | 1 2 2 1 | 2 2 1 1 | 48 2 | (-) 9908 | 0.005024 | | 1 2 2 1 | 3 2 1 1 | 49 2 | (-) 9956 | -0.005997 | | 1 2 2 1 | 4 2 1 1 | 50 2 | (-) 10005 | -0.004547 | | 1 2 2 1 | 5 2 1 1 | 51 2 | (-) 10055 | -0.014842 | | 1 2 2 1 | 10 2 1 1 | 56 2 | (-) 10320 | -0.007421 | | 1 2 2 1 | 2 2 1 2 | 48 25 | (-) 9931 | -0.003935 | | 1 2 2 1 | 5 2 1 2 | 51 25 | (-) 10078 | 0.010540 | | 1 2 2 1 | 8 2 1 2 | 54 25 | (-) 10234 | -0.004095 | | 1 2 2 1 | 10 2 1 2 | 56 25 | (-) 10343 | 0.005057 | | 1 2 2 1 | 11 2 1 2 | 57 25 | (-) 10399 | -0.009198 | | 1 2 2 1 | 13 2 1 2 | 59 25 | (-) 10514 | -0.004041 | | 4 2 3 1 | 1 2 1 1 | 90 2 | (+) 12785 | 0.005020 | | 4 2 3 1 | 1 2 1 1 | 90 2 | (-) 12785 | 0.014842 | | 4 2 3 1 | 2 2 1 1 | 91 2 | (-) 12875 | -0.007421 | | 4 2 3 1 | 1 2 1 2 | 90 25 | (-) 12808 | -0.010540 | | 4 2 3 1 | 2 2 1 2 | 91 25 | (-) 12898 | 0.005057 | | 4 2 3 1 | 3 2 1 2 | 92 25 | (-) 12989 | -0.009198 | | 1 1 2 2 | 11 5 1 1 | 57 51 | (-) 10425 | -0.004015 | | 4 1 3 2 | 3 5 1 1 | 92 51 | (+) 13015 | 0.011535 | | 4 1 3 2 | 3 10 1 1 | 92 56 | (+) 13020 | 0.003859 | | 4 1 3 2 | 1 11 1 1 | 90 57 | (+) 12840 | -0.011535 | | 4 1 3 2 | 2 11 1 1 | 91 57 | (+) 12930 | 0.003859 | | 4 4 3 3 | 3 1 1 1 | 92 90 | (-) 13054 | 0.004015 | | 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 13830 | 0.004065 | | 3 3 1 1 | 2 2 2 1 | 25 2 | (-) 14130 | -0.004822 | | 3 3 1 1 | 5 2 2 1 | 28 2 | (-) 14208 | 0.005257 | | 4 3 2 1 | 1 2 1 1 | 47 2 | (+) 14911 | 0.005020 | | 4 3 2 1 | 1 2 1 1 | 47 2 | (-) 14911 | 0.014842 | | 4 3 2 1 | 2 2 1 1 | 48 2 | (-) 14958 | -0.007421 | | 4 3 2 1 | 1 2 1 2 | 47 25 | (-) 14934 | -0.010540 | | 4 3 2 1 | 2 2 1 2 | 48 25 | (-) 14981 | 0.005057 | | 4 3 2 1 | 3 2 1 2 | 49 25 | (-) 15029 | -0.009198 | | 1 3 3 1 | 2 2 1 1 | 59 2 | (-) 15541 | 0.005024 | | 1 3 3 1 | 3 2 1 1 | 60 2 | (-) 15600 | -0.005997 | | 1 3 3 1 | 4 2 1 1 | 61 2 | (-) 15660 | -0.004547 | | 1 3 3 1 | 5 2 1 1 | 62 2 | (-) 15721 | 0.014842 | | 1 3 3 1 | 10 2 1 1 | 67 2 | (-) 16041 | 0.007421 | | 1 3 3 1 | 2 2 1 2 | 59 25 | (-) 15564 | -0.003935 | | 1 3 3 1 | 5 2 1 2 | 62 25 | (-) 15744 | -0.010540 | | 1 3 3 1 | 8 2 1 2 | 65 25 | (-) 15933 | -0.004095 | | 1 3 3 1 | 10 2 1 2 | 67 25 | (-) 16064 | -0.005057 | | 1 3 3 1 | 11 2 1 2 | 68 25 | (-) 16131 | 0.009198 | | 1 3 3 1 | 13 2 1 2 | 70 25 | (-) 16268 | -0.004041 | | 4 4 2 2 | 3 1 1 1 | 49 47 | (-) 15051 | 0.004015 | | 1 1 3 3 | 11 5 1 1 | 68 62 | (-) 16168 | -0.004015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9413 Printed all single excitations greater than 0.199164 Printed all double excitations greater than 0.003654 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= 0.508340 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.488659 13.297096 2 0.508339 13.832601 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.581291283925736 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1522 % Double Excitation Contribution (+/-): 0.3399 % / 0.5079 % ||T1||/||T2|| : 10.8145 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 | | 0.668178 | | 3 3 | 1 1 | 110 | | 0.668178 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.037666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9457 Printed all single excitations greater than 0.199150 Printed all double excitations greater than 0.018415 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8590 % Double Excitation Contribution (+/-): 0.2072 % / 0.9338 % ||T1||/||T2|| : 9.3082 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 | | 0.695147 | | 3 3 | 1 1 | 110 | | -0.695147 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | 0.046891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.198856 Printed all double excitations greater than 0.021364 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.488659 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.488675 13.297520 Converged root to diff. -0.000016 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.600955159366663 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1533 % Double Excitation Contribution (+/-): 0.3394 % / 0.5073 % ||T1||/||T2|| : 10.8213 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 | | 0.668186 | | 3 3 | 1 1 | 110 | | 0.668186 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.037621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9457 Printed all single excitations greater than 0.199151 Printed all double excitations greater than 0.018404 ******************************************************************************* -------------------------- 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= 0.496283 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3741139750 10.1801591127 2 0.4444217783 12.0933317601 3 0.4941994419 13.4478508891 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.715516071396848 @@ 2 2 -459.645208268140038 @@ 2 3 -459.595430604548937 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4452 % Double Excitation Contribution : 4.5548 % ||T1||/||T2|| : 4.5776 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 | | 0.958810 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.092012 | | 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | 0.069228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.195392 Printed all double excitations greater than 0.042684 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8758 % Double Excitation Contribution : 4.1242 % ||T1||/||T2|| : 4.8215 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 | | 0.747312 | | 1 2 | 3 1 | 49 | | -0.560427 | | 1 2 | 4 1 | 50 | | -0.220992 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.041886 | | 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | 0.044466 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.056090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.195832 Printed all double excitations greater than 0.040616 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3332 % Double Excitation Contribution : 4.6668 % ||T1||/||T2|| : 4.5197 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 | | 0.604687 | | 1 2 | 3 1 | 49 | | 0.735951 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.049378 | | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.066426 | | 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | 0.045903 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.059236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.195277 Printed all double excitations greater than 0.043206 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= 0.494199 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.374115 10.180178 2 0.444423 12.093378 3 0.494201 13.447884 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 -459.595429394868802 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4452 % Double Excitation Contribution : 4.5548 % ||T1||/||T2|| : 4.5776 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 | | 0.958810 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.092012 | | 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | 0.069228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.195392 Printed all double excitations greater than 0.042684 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8758 % Double Excitation Contribution : 4.1242 % ||T1||/||T2|| : 4.8215 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 | | 0.747315 | | 1 2 | 3 1 | 49 | | -0.560423 | | 1 2 | 4 1 | 50 | | -0.220991 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.041886 | | 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | 0.044466 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.056090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.195832 Printed all double excitations greater than 0.040616 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3332 % Double Excitation Contribution : 4.6668 % ||T1||/||T2|| : 4.5197 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 | | 0.604680 | | 1 2 | 3 1 | 49 | | 0.735957 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.049377 | | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.066426 | | 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | 0.045902 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.059235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.195277 Printed all double excitations greater than 0.043206 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= 0.444423 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.374167 10.181590 2 0.444482 12.094976 Converged root to diff. -0.000059 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.645147827095514 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4636 % Double Excitation Contribution : 4.5364 % ||T1||/||T2|| : 4.5874 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 | | 0.958907 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.091717 | | 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | 0.068926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.195411 Printed all double excitations greater than 0.042598 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8850 % Double Excitation Contribution : 4.1150 % ||T1||/||T2|| : 4.8272 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 | | 0.747383 | | 1 2 | 3 1 | 49 | | -0.560434 | | 1 2 | 4 1 | 50 | | -0.220953 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.041757 | | 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | 0.044359 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.055964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.195842 Printed all double excitations greater than 0.040571 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.374167 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.374237 10.183502 Converged root to diff. -0.000070 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -459.715393230311690 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4872 % Double Excitation Contribution : 4.5128 % ||T1||/||T2|| : 4.5999 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 | | 0.959028 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.091342 | | 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | 0.068538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.195435 Printed all double excitations greater than 0.042487 ******************************************************************************* -------------------------- 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= 0.486207 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3649863723 9.9317844078 2 0.4092410591 11.1360156937 3 0.4845820327 13.1861478741 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.724643674129368 @@ 2 2 -459.680388987318111 @@ 2 3 -459.605048013682790 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6772 % Double Excitation Contribution (+/-): 0.3024 % / 1.0204 % ||T1||/||T2|| : 8.6371 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 | | 0.964059 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.038475 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.026364 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.035036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.198673 Printed all double excitations greater than 0.023002 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0681 % Double Excitation Contribution (+/-): 0.1724 % / 0.7595 % ||T1||/||T2|| : 10.3105 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 | | -0.632648 | | 1 2 | 3 1 | 49 | | 0.677773 | | 1 2 | 4 1 | 50 | | 0.294439 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.020946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.199066 Printed all double excitations greater than 0.019307 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6861 % Double Excitation Contribution (+/-): 0.2757 % / 1.0382 % ||T1||/||T2|| : 8.6666 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 | | 0.735558 | | 1 2 | 3 1 | 49 | | 0.631273 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | 0.024695 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.028529 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.033265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.198682 Printed all double excitations greater than 0.022925 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= 0.484582 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.364985 9.931746 2 0.409241 11.136021 3 0.484581 13.186122 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.605048964804894 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6772 % Double Excitation Contribution (+/-): 0.3024 % / 1.0204 % ||T1||/||T2|| : 8.6371 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 | | 0.964059 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.038475 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.026364 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.035036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.198673 Printed all double excitations greater than 0.023002 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0681 % Double Excitation Contribution (+/-): 0.1724 % / 0.7595 % ||T1||/||T2|| : 10.3104 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 | | -0.632650 | | 1 2 | 3 1 | 49 | | 0.677771 | | 1 2 | 4 1 | 50 | | 0.294438 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.020946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.199066 Printed all double excitations greater than 0.019307 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6861 % Double Excitation Contribution (+/-): 0.2757 % / 1.0382 % ||T1||/||T2|| : 8.6666 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 | | 0.735554 | | 1 2 | 3 1 | 49 | | 0.631277 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | 0.024695 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.028529 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.033265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.198682 Printed all double excitations greater than 0.022925 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= 0.409241 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.365049 9.933489 2 0.409308 11.137830 Converged root to diff. -0.000066 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.680322310946849 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6855 % Double Excitation Contribution (+/-): 0.3001 % / 1.0144 % ||T1||/||T2|| : 8.6646 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 | | 0.964102 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.038287 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.026168 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.034817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.198681 Printed all double excitations greater than 0.022930 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0709 % Double Excitation Contribution (+/-): 0.1717 % / 0.7574 % ||T1||/||T2|| : 10.3263 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 | | -0.632691 | | 1 2 | 3 1 | 49 | | 0.677772 | | 1 2 | 4 1 | 50 | | 0.294416 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.020879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.199069 Printed all double excitations greater than 0.019278 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.365049 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.365086 9.934499 Converged root to diff. -0.000037 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -459.724543920747294 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6898 % Double Excitation Contribution (+/-): 0.2989 % / 1.0113 % ||T1||/||T2|| : 8.6790 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.964127 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.038194 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.026077 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.034712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.198685 Printed all double excitations greater than 0.022893 ******************************************************************************* -------------------------- 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= 0.496283 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3741139750 10.1801591127 2 0.4444217783 12.0933317601 3 0.4941994419 13.4478508891 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.715516071396962 @@ 3 2 -459.645208268140095 @@ 3 3 -459.595430604548937 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4452 % Double Excitation Contribution : 4.5548 % ||T1||/||T2|| : 4.5776 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 | | 0.958810 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | 0.069228 | | 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.092012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.195392 Printed all double excitations greater than 0.042684 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8758 % Double Excitation Contribution : 4.1242 % ||T1||/||T2|| : 4.8215 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 | | 0.747312 | | 1 3 | 3 1 | 60 | | -0.560427 | | 1 3 | 4 1 | 61 | | -0.220992 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | 0.044466 | | 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.041886 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.056090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.195832 Printed all double excitations greater than 0.040616 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3332 % Double Excitation Contribution : 4.6668 % ||T1||/||T2|| : 4.5197 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 | | 0.604687 | | 1 3 | 3 1 | 60 | | 0.735951 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | 0.045903 | | 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.049378 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.059236 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.066426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.195277 Printed all double excitations greater than 0.043206 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= 0.494199 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.374115 10.180178 2 0.444423 12.093378 3 0.494201 13.447884 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 -459.595429394868802 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4452 % Double Excitation Contribution : 4.5548 % ||T1||/||T2|| : 4.5776 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 | | 0.958810 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | 0.069228 | | 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.092012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.195392 Printed all double excitations greater than 0.042684 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8758 % Double Excitation Contribution : 4.1242 % ||T1||/||T2|| : 4.8215 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 | | 0.747315 | | 1 3 | 3 1 | 60 | | -0.560423 | | 1 3 | 4 1 | 61 | | -0.220991 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | 0.044466 | | 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.041886 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.056090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.195832 Printed all double excitations greater than 0.040616 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3332 % Double Excitation Contribution : 4.6668 % ||T1||/||T2|| : 4.5197 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 | | 0.604680 | | 1 3 | 3 1 | 60 | | 0.735957 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | 0.045902 | | 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.049377 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.059235 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.066426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.195277 Printed all double excitations greater than 0.043206 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= 0.444423 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.374167 10.181590 2 0.444482 12.094976 Converged root to diff. -0.000059 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.645147827095684 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4636 % Double Excitation Contribution : 4.5364 % ||T1||/||T2|| : 4.5874 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 | | 0.958907 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | 0.068926 | | 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.091717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.195411 Printed all double excitations greater than 0.042598 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8850 % Double Excitation Contribution : 4.1150 % ||T1||/||T2|| : 4.8272 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 | | 0.747383 | | 1 3 | 3 1 | 60 | | -0.560434 | | 1 3 | 4 1 | 61 | | -0.220953 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | 0.044359 | | 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.041757 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.055964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.195842 Printed all double excitations greater than 0.040571 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.374167 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.374237 10.183502 Converged root to diff. -0.000070 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -459.715393230311747 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4872 % Double Excitation Contribution : 4.5128 % ||T1||/||T2|| : 4.5999 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 | | 0.959028 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | 0.068538 | | 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.091342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.195435 Printed all double excitations greater than 0.042487 ******************************************************************************* -------------------------- 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= 0.486207 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3649863723 9.9317844078 2 0.4092410591 11.1360156937 3 0.4845820327 13.1861478741 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.724643674129425 @@ 3 2 -459.680388987318167 @@ 3 3 -459.605048013683017 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6772 % Double Excitation Contribution (+/-): 0.3024 % / 1.0204 % ||T1||/||T2|| : 8.6371 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 | | 0.964059 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.035036 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.038475 | | 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.026364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.198673 Printed all double excitations greater than 0.023002 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0681 % Double Excitation Contribution (+/-): 0.1724 % / 0.7595 % ||T1||/||T2|| : 10.3105 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 | | -0.632648 | | 1 3 | 3 1 | 60 | | 0.677773 | | 1 3 | 4 1 | 61 | | 0.294439 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.020946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.199066 Printed all double excitations greater than 0.019307 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6861 % Double Excitation Contribution (+/-): 0.2757 % / 1.0382 % ||T1||/||T2|| : 8.6666 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 | | 0.735558 | | 1 3 | 3 1 | 60 | | 0.631273 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.028529 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.033265 | | 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | -0.024695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.198682 Printed all double excitations greater than 0.022925 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= 0.484582 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.364985 9.931746 2 0.409241 11.136021 3 0.484581 13.186122 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.605048964805064 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6772 % Double Excitation Contribution (+/-): 0.3024 % / 1.0204 % ||T1||/||T2|| : 8.6371 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 | | 0.964059 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.035036 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.038475 | | 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.026364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.198673 Printed all double excitations greater than 0.023002 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0681 % Double Excitation Contribution (+/-): 0.1724 % / 0.7595 % ||T1||/||T2|| : 10.3104 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 | | -0.632650 | | 1 3 | 3 1 | 60 | | 0.677771 | | 1 3 | 4 1 | 61 | | 0.294438 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.020946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.199066 Printed all double excitations greater than 0.019307 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6861 % Double Excitation Contribution (+/-): 0.2757 % / 1.0382 % ||T1||/||T2|| : 8.6666 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 | | 0.735554 | | 1 3 | 3 1 | 60 | | 0.631277 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.028529 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.033265 | | 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | -0.024695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.198682 Printed all double excitations greater than 0.022925 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= 0.409241 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.365049 9.933489 2 0.409308 11.137830 Converged root to diff. -0.000066 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.680322310946963 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6855 % Double Excitation Contribution (+/-): 0.3001 % / 1.0144 % ||T1||/||T2|| : 8.6646 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 | | 0.964102 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.034817 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.038287 | | 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.026168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.198681 Printed all double excitations greater than 0.022930 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0709 % Double Excitation Contribution (+/-): 0.1717 % / 0.7574 % ||T1||/||T2|| : 10.3263 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 | | -0.632691 | | 1 3 | 3 1 | 60 | | 0.677772 | | 1 3 | 4 1 | 61 | | 0.294416 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.020879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.199069 Printed all double excitations greater than 0.019278 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.365049 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.365086 9.934499 Converged root to diff. -0.000037 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -459.724543920747408 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6898 % Double Excitation Contribution (+/-): 0.2989 % / 1.0113 % ||T1||/||T2|| : 8.6790 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.964127 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.034712 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.038194 | | 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.026077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.198685 Printed all double excitations greater than 0.022893 ******************************************************************************* -------------------------- 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= 0.569149 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5188670433 14.1190904700 2 0.5225783510 14.2200802877 3 0.5683337979 15.4651493332 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.570763003089439 @@ 4 2 -459.567051695462737 @@ 4 3 -459.521296248555473 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4212 % Double Excitation Contribution : 4.5788 % ||T1||/||T2|| : 4.5650 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 | | 0.686776 | | 3 2 | 1 1 | 23 | | 0.686776 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.056274 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.063725 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.056274 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.063725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.195368 Printed all double excitations greater than 0.042796 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5937 % Double Excitation Contribution : 4.4063 % ||T1||/||T2|| : 4.6577 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 | | 0.686313 | | 3 2 | 1 1 | 23 | | -0.686313 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.053581 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.053581 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.053581 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.053581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.195544 Printed all double excitations greater than 0.041983 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9474 % Double Excitation Contribution : 4.0526 % ||T1||/||T2|| : 4.8657 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 | | 0.686713 | | 3 2 | 2 1 | 24 | | -0.686713 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | -0.009501 | | 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | 0.010853 | | 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | 0.009501 | | 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | -0.010853 | | 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | 0.008849 | | 4 2 2 1 | 3 2 1 1 | 49 2 | 149 | -0.011552 | | 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | -0.017063 | | 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | -0.031512 | | 4 2 2 1 | 9 2 1 1 | 55 2 | 155 | -0.008410 | | 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | -0.015939 | | 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | -0.012910 | | 4 2 2 1 | 3 2 1 2 | 49 25 | 2449 | 0.014034 | | 4 2 2 1 | 4 2 1 2 | 50 25 | 2450 | 0.010066 | | 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | 0.024845 | | 4 2 2 1 | 6 2 1 2 | 52 25 | 2452 | -0.008903 | | 4 2 2 1 | 10 2 1 2 | 56 25 | 2456 | 0.010360 | | 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | -0.019263 | | 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | 0.031512 | | 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | -0.015939 | | 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | -0.024845 | | 1 2 3 1 | 34 2 1 2 | 91 25 | 2491 | 0.010360 | | 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | -0.019263 | | 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | -0.031512 | | 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | 0.024845 | | 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | 0.015939 | | 3 1 1 2 | 2 2 2 1 | 25 48 | 4725 | -0.010360 | | 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | 0.019263 | | 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | -0.008849 | | 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | 0.012910 | | 3 1 1 2 | 2 14 1 1 | 2 60 | 5902 | 0.011552 | | 3 1 1 2 | 2 14 2 1 | 25 60 | 5925 | -0.014034 | | 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | 0.017063 | | 3 1 1 2 | 2 15 2 1 | 25 61 | 6025 | -0.010066 | | 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | -0.031512 | | 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | 0.024845 | | 3 1 1 2 | 2 17 2 1 | 25 63 | 6225 | 0.008903 | | 3 1 1 2 | 2 20 1 1 | 2 66 | 6502 | 0.008410 | | 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | -0.015939 | | 3 1 1 2 | 2 21 2 1 | 25 67 | 6625 | 0.010360 | | 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | -0.019263 | | 4 1 2 2 | 3 1 1 1 | 49 47 | 4649 | -0.013131 | | 4 1 2 2 | 8 1 1 1 | 54 47 | 4654 | -0.015685 | | 4 1 2 2 | 5 14 1 1 | 51 60 | 5951 | -0.013131 | | 4 1 2 2 | 3 16 1 1 | 49 62 | 6149 | -0.013131 | | 4 1 2 2 | 8 16 1 1 | 54 62 | 6154 | -0.015685 | | 4 1 2 2 | 11 16 1 1 | 57 62 | 6157 | 0.008417 | | 4 1 2 2 | 5 19 1 1 | 51 65 | 6451 | -0.015685 | | 4 1 2 2 | 5 22 1 1 | 51 68 | 6751 | -0.008417 | | 1 1 3 2 | 35 1 1 1 | 92 47 | 4692 | 0.008417 | | 1 1 3 2 | 33 3 1 1 | 90 49 | 4890 | -0.008417 | | 1 1 3 2 | 33 14 1 1 | 90 60 | 5990 | 0.013131 | | 1 1 3 2 | 33 19 1 1 | 90 65 | 6490 | 0.015685 | | 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | -0.019802 | | 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | 0.011813 | | 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | -0.013351 | | 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | 0.012363 | | 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | -0.017148 | | 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.010198 | | 4 1 1 1 | 7 5 2 2 | 18 48 | 13214 | -0.010888 | | 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | -0.013227 | | 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | 0.020470 | | 4 1 1 1 | 9 9 1 2 | 9 52 | 13477 | -0.008203 | | 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | -0.011868 | | 4 1 1 1 | 9 10 1 2 | 9 53 | 13545 | -0.009338 | | 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | 0.018907 | | 4 1 1 1 | 2 13 1 2 | 2 56 | 13742 | -0.009360 | | 4 1 1 1 | 3 13 1 2 | 3 56 | 13743 | -0.008760 | | 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | 0.019802 | | 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | -0.011813 | | 3 1 2 1 | 22 23 1 1 | 44 23 | 11540 | 0.018521 | | 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | 0.011590 | | 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | -0.008707 | | 3 1 2 1 | 2 3 1 2 | 24 46 | 13084 | 0.018521 | | 3 1 2 1 | 3 3 1 2 | 25 46 | 13085 | -0.012299 | | 3 1 2 1 | 8 3 1 2 | 30 46 | 13090 | -0.011590 | | 3 1 2 1 | 10 3 1 2 | 32 46 | 13092 | -0.009437 | | 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | 0.018907 | | 2 1 3 1 | 22 23 1 1 | 67 23 | 11563 | -0.018521 | | 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | -0.011590 | | 2 1 3 1 | 23 1 1 2 | 68 44 | 12992 | 0.009902 | | 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | -0.017418 | | 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | -0.019802 | | 2 1 3 1 | 8 2 1 2 | 53 45 | 13045 | -0.009864 | | 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | -0.011813 | | 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | -0.033733 | | 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | 0.016857 | | 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.014320 | | 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | -0.018907 | | 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | 0.011135 | | 2 1 3 1 | 6 9 1 2 | 51 52 | 13519 | -0.008414 | | 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | -0.018907 | | 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | 0.014050 | | 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | 0.008707 | | 4 2 1 2 | 1 5 1 1 | 1 91 | 16121 | 0.012299 | | 4 2 1 2 | 6 5 1 1 | 6 91 | 16126 | -0.011590 | | 4 2 1 2 | 8 5 1 1 | 8 91 | 16128 | 0.009437 | | 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | -0.014050 | | 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | 0.017418 | | 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | -0.019802 | | 3 2 2 2 | 7 4 1 1 | 29 90 | 16081 | 0.009864 | | 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | -0.011813 | | 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | 0.017148 | | 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.010198 | | 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | -0.018907 | | 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | -0.020470 | | 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | 0.011868 | | 3 2 2 2 | 8 11 1 1 | 30 97 | 16558 | 0.009338 | | 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | -0.018907 | | 2 2 3 2 | 22 3 1 1 | 67 89 | 16051 | -0.009902 | | 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | 0.013351 | | 2 2 3 2 | 23 4 1 1 | 68 90 | 16120 | 0.018521 | | 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | 0.033733 | | 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | -0.016857 | | 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.014320 | | 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | 0.018907 | | 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | -0.012363 | | 2 2 3 2 | 17 6 1 1 | 62 92 | 16250 | 0.010888 | | 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | 0.013226 | | 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | -0.011135 | | 2 2 3 2 | 8 10 1 1 | 53 96 | 16513 | 0.008203 | | 2 2 3 2 | 5 11 1 1 | 50 97 | 16578 | 0.008414 | | 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | 0.018907 | | 2 2 3 2 | 1 14 1 1 | 46 100 | 16778 | 0.009360 | | 2 2 3 2 | 2 14 1 1 | 47 100 | 16779 | 0.008760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.195905 Printed all double excitations greater than 0.008052 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= 0.568334 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.518868 14.119107 2 0.522579 14.220093 3 0.568334 15.465167 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 -459.521295589684769 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4212 % Double Excitation Contribution : 4.5788 % ||T1||/||T2|| : 4.5650 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 | | 0.686776 | | 3 2 | 1 1 | 23 | | 0.686776 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.056274 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.063725 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.056274 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.063725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.195368 Printed all double excitations greater than 0.042796 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5937 % Double Excitation Contribution : 4.4063 % ||T1||/||T2|| : 4.6577 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 | | 0.686313 | | 3 2 | 1 1 | 23 | | -0.686313 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.053581 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.053581 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.053581 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.053581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.195544 Printed all double excitations greater than 0.041983 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9474 % Double Excitation Contribution : 4.0526 % ||T1||/||T2|| : 4.8657 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 | | 0.686713 | | 3 2 | 2 1 | 24 | | -0.686713 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | -0.009501 | | 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | 0.010853 | | 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | 0.009501 | | 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | -0.010853 | | 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | 0.008849 | | 4 2 2 1 | 3 2 1 1 | 49 2 | 149 | -0.011552 | | 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | -0.017063 | | 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | -0.031512 | | 4 2 2 1 | 9 2 1 1 | 55 2 | 155 | -0.008410 | | 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | -0.015939 | | 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | -0.012910 | | 4 2 2 1 | 3 2 1 2 | 49 25 | 2449 | 0.014034 | | 4 2 2 1 | 4 2 1 2 | 50 25 | 2450 | 0.010066 | | 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | 0.024845 | | 4 2 2 1 | 6 2 1 2 | 52 25 | 2452 | -0.008903 | | 4 2 2 1 | 10 2 1 2 | 56 25 | 2456 | 0.010360 | | 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | -0.019263 | | 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | 0.031512 | | 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | -0.015939 | | 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | -0.024845 | | 1 2 3 1 | 34 2 1 2 | 91 25 | 2491 | 0.010360 | | 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | -0.019263 | | 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | -0.031512 | | 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | 0.024845 | | 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | 0.015939 | | 3 1 1 2 | 2 2 2 1 | 25 48 | 4725 | -0.010360 | | 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | 0.019263 | | 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | -0.008849 | | 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | 0.012910 | | 3 1 1 2 | 2 14 1 1 | 2 60 | 5902 | 0.011552 | | 3 1 1 2 | 2 14 2 1 | 25 60 | 5925 | -0.014034 | | 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | 0.017063 | | 3 1 1 2 | 2 15 2 1 | 25 61 | 6025 | -0.010066 | | 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | -0.031512 | | 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | 0.024845 | | 3 1 1 2 | 2 17 2 1 | 25 63 | 6225 | 0.008903 | | 3 1 1 2 | 2 20 1 1 | 2 66 | 6502 | 0.008410 | | 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | -0.015939 | | 3 1 1 2 | 2 21 2 1 | 25 67 | 6625 | 0.010360 | | 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | -0.019263 | | 4 1 2 2 | 3 1 1 1 | 49 47 | 4649 | -0.013131 | | 4 1 2 2 | 8 1 1 1 | 54 47 | 4654 | -0.015685 | | 4 1 2 2 | 5 14 1 1 | 51 60 | 5951 | -0.013131 | | 4 1 2 2 | 3 16 1 1 | 49 62 | 6149 | -0.013131 | | 4 1 2 2 | 8 16 1 1 | 54 62 | 6154 | -0.015685 | | 4 1 2 2 | 11 16 1 1 | 57 62 | 6157 | 0.008417 | | 4 1 2 2 | 5 19 1 1 | 51 65 | 6451 | -0.015685 | | 4 1 2 2 | 5 22 1 1 | 51 68 | 6751 | -0.008417 | | 1 1 3 2 | 35 1 1 1 | 92 47 | 4692 | 0.008417 | | 1 1 3 2 | 33 3 1 1 | 90 49 | 4890 | -0.008417 | | 1 1 3 2 | 33 14 1 1 | 90 60 | 5990 | 0.013131 | | 1 1 3 2 | 33 19 1 1 | 90 65 | 6490 | 0.015685 | | 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | -0.019802 | | 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | 0.011813 | | 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | -0.013351 | | 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | 0.012363 | | 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | -0.017148 | | 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.010198 | | 4 1 1 1 | 7 5 2 2 | 18 48 | 13214 | -0.010888 | | 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | -0.013227 | | 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | 0.020470 | | 4 1 1 1 | 9 9 1 2 | 9 52 | 13477 | -0.008203 | | 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | -0.011868 | | 4 1 1 1 | 9 10 1 2 | 9 53 | 13545 | -0.009338 | | 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | 0.018907 | | 4 1 1 1 | 2 13 1 2 | 2 56 | 13742 | -0.009360 | | 4 1 1 1 | 3 13 1 2 | 3 56 | 13743 | -0.008760 | | 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | 0.019802 | | 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | -0.011813 | | 3 1 2 1 | 22 23 1 1 | 44 23 | 11540 | 0.018521 | | 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | 0.011590 | | 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | -0.008707 | | 3 1 2 1 | 2 3 1 2 | 24 46 | 13084 | 0.018521 | | 3 1 2 1 | 3 3 1 2 | 25 46 | 13085 | -0.012299 | | 3 1 2 1 | 8 3 1 2 | 30 46 | 13090 | -0.011590 | | 3 1 2 1 | 10 3 1 2 | 32 46 | 13092 | -0.009437 | | 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | 0.018907 | | 2 1 3 1 | 22 23 1 1 | 67 23 | 11563 | -0.018521 | | 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | -0.011590 | | 2 1 3 1 | 23 1 1 2 | 68 44 | 12992 | 0.009902 | | 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | -0.017418 | | 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | -0.019802 | | 2 1 3 1 | 8 2 1 2 | 53 45 | 13045 | -0.009864 | | 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | -0.011813 | | 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | -0.033733 | | 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | 0.016857 | | 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.014320 | | 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | -0.018907 | | 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | 0.011135 | | 2 1 3 1 | 6 9 1 2 | 51 52 | 13519 | -0.008414 | | 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | -0.018907 | | 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | 0.014050 | | 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | 0.008707 | | 4 2 1 2 | 1 5 1 1 | 1 91 | 16121 | 0.012299 | | 4 2 1 2 | 6 5 1 1 | 6 91 | 16126 | -0.011590 | | 4 2 1 2 | 8 5 1 1 | 8 91 | 16128 | 0.009437 | | 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | -0.014050 | | 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | 0.017418 | | 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | -0.019802 | | 3 2 2 2 | 7 4 1 1 | 29 90 | 16081 | 0.009864 | | 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | -0.011813 | | 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | 0.017148 | | 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.010198 | | 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | -0.018907 | | 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | -0.020470 | | 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | 0.011868 | | 3 2 2 2 | 8 11 1 1 | 30 97 | 16558 | 0.009338 | | 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | -0.018907 | | 2 2 3 2 | 22 3 1 1 | 67 89 | 16051 | -0.009902 | | 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | 0.013351 | | 2 2 3 2 | 23 4 1 1 | 68 90 | 16120 | 0.018521 | | 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | 0.033733 | | 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | -0.016857 | | 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.014320 | | 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | 0.018907 | | 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | -0.012363 | | 2 2 3 2 | 17 6 1 1 | 62 92 | 16250 | 0.010888 | | 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | 0.013226 | | 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | -0.011135 | | 2 2 3 2 | 8 10 1 1 | 53 96 | 16513 | 0.008203 | | 2 2 3 2 | 5 11 1 1 | 50 97 | 16578 | 0.008414 | | 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | 0.018907 | | 2 2 3 2 | 1 14 1 1 | 46 100 | 16778 | 0.009360 | | 2 2 3 2 | 2 14 1 1 | 47 100 | 16779 | 0.008760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.195905 Printed all double excitations greater than 0.008052 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= 0.522579 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.518921 14.120557 2 0.522624 14.221321 Converged root to diff. -0.000045 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.567006113930290 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4346 % Double Excitation Contribution : 4.5654 % ||T1||/||T2|| : 4.5721 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 | | 0.686825 | | 3 2 | 1 1 | 23 | | 0.686825 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.056130 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.063612 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.056130 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.063612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.195381 Printed all double excitations greater than 0.042734 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6068 % Double Excitation Contribution : 4.3932 % ||T1||/||T2|| : 4.6650 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 | | 0.686362 | | 3 2 | 1 1 | 23 | | -0.686362 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.053440 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.053440 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.053440 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.053440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.195558 Printed all double excitations greater than 0.041920 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.518921 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.518924 14.120631 Converged root to diff. -0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.570706404282987 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4346 % Double Excitation Contribution : 4.5654 % ||T1||/||T2|| : 4.5721 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 | | 0.686825 | | 3 2 | 1 1 | 23 | | 0.686825 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.056130 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.063612 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.056130 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.063612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.195381 Printed all double excitations greater than 0.042734 ******************************************************************************* -------------------------- 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= 0.543874 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5083114906 13.8318592704 2 0.5235804756 14.2473494877 3 0.5437363058 14.7958175252 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.581318555772441 @@ 4 2 -459.566049570772350 @@ 4 3 -459.545893740652843 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8566 % Double Excitation Contribution (+/-): 0.2076 % / 0.9357 % ||T1||/||T2|| : 9.2984 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 | | 0.695137 | | 3 2 | 1 1 | 23 | | 0.695137 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.025663 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.025663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198853 Printed all double excitations greater than 0.021386 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6419 % Double Excitation Contribution (+/-): 0.2270 % / 1.1311 % ||T1||/||T2|| : 8.5224 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 | | 0.698061 | | 3 2 | 1 1 | 23 | | -0.698061 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.031006 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.031006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.198637 Printed all double excitations greater than 0.023308 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1147 % Double Excitation Contribution (+/-): 0.1474 % / 0.7379 % ||T1||/||T2|| : 10.5807 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 | | 0.692760 | | 3 2 | 2 1 | 24 | | 0.692760 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003915 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | -0.003915 | | 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.005190 | | 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | 0.005566 | | 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.005190 | | 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | -0.005566 | | 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | 0.004484 | | 4 2 2 1 | 3 2 1 1 | 49 2 | (-) 149 | -0.005237 | | 4 2 2 1 | 4 2 1 1 | 50 2 | (-) 150 | -0.004362 | | 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | -0.007793 | | 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | -0.005327 | | 4 2 2 1 | 5 2 1 2 | 51 25 | (-) 2451 | 0.006033 | | 4 2 2 1 | 8 2 1 2 | 54 25 | (-) 2454 | -0.004326 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | -0.004568 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | 0.015851 | | 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | -0.008073 | | 1 2 3 1 | 2 2 1 2 | 59 25 | (-) 2459 | -0.003935 | | 1 2 3 1 | 33 2 1 2 | 90 25 | (+) 2490 | 0.004698 | | 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | -0.011702 | | 1 2 3 1 | 34 2 1 2 | 91 25 | (-) 2491 | 0.005161 | | 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | -0.009164 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | -0.004568 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | -0.015851 | | 3 1 1 2 | 2 1 2 1 | 25 47 | (+) 4625 | 0.004698 | | 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | 0.011702 | | 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | 0.008073 | | 3 1 1 2 | 2 2 2 1 | 25 48 | (-) 4725 | -0.005161 | | 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | 0.009164 | | 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | -0.004484 | | 3 1 1 2 | 2 14 1 1 | 2 60 | (-) 5902 | 0.005237 | | 3 1 1 2 | 2 15 1 1 | 2 61 | (-) 6002 | 0.004362 | | 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | -0.007793 | | 3 1 1 2 | 2 16 2 1 | 25 62 | (-) 6125 | 0.006033 | | 3 1 1 2 | 2 19 2 1 | 25 65 | (-) 6425 | 0.004326 | | 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | -0.005327 | | 3 1 1 2 | 2 24 2 1 | 25 70 | (-) 6925 | 0.003935 | | 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | -0.005866 | | 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | 0.005419 | | 4 1 2 2 | 5 14 1 1 | 51 60 | (-) 5951 | 0.007144 | | 4 1 2 2 | 2 16 1 1 | 48 62 | (+) 6148 | -0.005051 | | 4 1 2 2 | 3 16 1 1 | 49 62 | (+) 6149 | 0.005298 | | 4 1 2 2 | 3 16 1 1 | 49 62 | (-) 6149 | 0.007144 | | 4 1 2 2 | 8 16 1 1 | 54 62 | (-) 6154 | 0.008064 | | 4 1 2 2 | 11 16 1 1 | 57 62 | (-) 6157 | -0.004401 | | 4 1 2 2 | 5 19 1 1 | 51 65 | (+) 6451 | -0.006896 | | 4 1 2 2 | 5 19 1 1 | 51 65 | (-) 6451 | 0.008064 | | 4 1 2 2 | 3 22 1 1 | 49 68 | (+) 6749 | -0.005589 | | 4 1 2 2 | 4 22 1 1 | 50 68 | (+) 6750 | -0.004392 | | 4 1 2 2 | 5 22 1 1 | 51 68 | (-) 6751 | 0.004401 | | 4 1 2 2 | 5 24 1 1 | 51 70 | (-) 6951 | 0.003947 | | 1 1 3 2 | 35 1 1 1 | 92 47 | (-) 4692 | 0.003954 | | 1 1 3 2 | 33 3 1 1 | 90 49 | (-) 4890 | -0.003954 | | 1 1 3 2 | 2 16 1 1 | 59 62 | (-) 6159 | 0.003947 | | 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | 0.005419 | | 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | -0.005866 | | 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | -0.006499 | | 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | 0.006856 | | 4 1 1 1 | 1 4 1 2 | 1 47 | (-) 13129 | 0.004168 | | 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | -0.008637 | | 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | 0.004951 | | 4 1 1 1 | 9 4 2 2 | 20 47 | (-) 13148 | 0.003936 | | 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.005138 | | 4 1 1 1 | 7 5 2 2 | 18 48 | (+) 13214 | 0.003901 | | 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | -0.005491 | | 4 1 1 1 | 8 5 2 2 | 19 48 | (+) 13215 | 0.003839 | | 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | -0.006718 | | 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | 0.007649 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (+) 13477 | 0.003881 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | -0.004266 | | 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | -0.006079 | | 4 1 1 1 | 9 10 1 2 | 9 53 | (-) 13545 | -0.004819 | | 4 1 1 1 | 2 13 1 2 | 2 56 | (-) 13742 | -0.004941 | | 4 1 1 1 | 3 13 1 2 | 3 56 | (-) 13743 | -0.004562 | | 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | -0.005888 | | 3 1 2 1 | 1 2 1 2 | 23 45 | (-) 13015 | 0.003970 | | 3 1 2 1 | 4 2 1 2 | 26 45 | (+) 13018 | -0.003788 | | 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | -0.004372 | | 3 1 2 1 | 2 3 1 2 | 24 46 | (+) 13084 | 0.003923 | | 3 1 2 1 | 2 3 1 2 | 24 46 | (-) 13084 | 0.009599 | | 3 1 2 1 | 3 3 1 2 | 25 46 | (-) 13085 | -0.006137 | | 3 1 2 1 | 4 3 1 2 | 26 46 | (+) 13086 | 0.003779 | | 3 1 2 1 | 7 3 1 2 | 29 46 | (-) 13089 | 0.004016 | | 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | -0.005988 | | 3 1 2 1 | 10 3 1 2 | 32 46 | (-) 13092 | -0.004757 | | 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.009649 | | 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | -0.008836 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | -0.006203 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | -0.010322 | | 2 1 3 1 | 8 2 1 2 | 53 45 | (-) 13045 | -0.005005 | | 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | -0.005989 | | 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | -0.016872 | | 2 1 3 1 | 20 3 1 2 | 65 46 | (-) 13125 | 0.005880 | | 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.006802 | | 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.006211 | | 2 1 3 1 | 15 5 1 2 | 60 48 | (-) 13256 | 0.005494 | | 2 1 3 1 | 3 11 1 2 | 48 54 | (-) 13652 | -0.003864 | | 2 1 3 1 | 22 13 1 2 | 67 56 | (-) 13807 | 0.005106 | | 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | -0.004372 | | 4 2 1 2 | 1 5 1 1 | 1 91 | (-) 16121 | -0.006137 | | 4 2 1 2 | 2 5 1 1 | 2 91 | (+) 16122 | 0.003779 | | 4 2 1 2 | 5 5 1 1 | 5 91 | (-) 16125 | -0.004016 | | 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | 0.005988 | | 4 2 1 2 | 8 5 1 1 | 8 91 | (-) 16128 | -0.004757 | | 4 2 1 2 | 9 15 2 1 | 20 101 | (-) 16820 | 0.005106 | | 3 2 2 2 | 22 3 1 1 | 44 89 | (-) 16028 | 0.003970 | | 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | -0.008836 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | 0.006203 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | 0.010322 | | 3 2 2 2 | 7 4 1 1 | 29 90 | (-) 16081 | -0.005005 | | 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | 0.005989 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | 0.005888 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | -0.008637 | | 3 2 2 2 | 19 5 1 1 | 41 91 | (-) 16161 | 0.003936 | | 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.005138 | | 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.009649 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | -0.004951 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | 0.007649 | | 3 2 2 2 | 5 11 1 1 | 27 97 | (+) 16555 | 0.003788 | | 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | -0.006079 | | 3 2 2 2 | 8 11 1 1 | 30 97 | (-) 16558 | -0.004819 | | 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | -0.006499 | | 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | 0.006856 | | 2 2 3 2 | 23 4 1 1 | 68 90 | (+) 16120 | -0.003923 | | 2 2 3 2 | 23 4 1 1 | 68 90 | (-) 16120 | -0.009599 | | 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | -0.016872 | | 2 2 3 2 | 19 5 1 1 | 64 91 | (-) 16184 | 0.005880 | | 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.006802 | | 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.006211 | | 2 2 3 2 | 23 5 1 1 | 68 91 | (-) 16188 | 0.004168 | | 2 2 3 2 | 17 6 1 1 | 62 92 | (+) 16250 | 0.003901 | | 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | -0.005491 | | 2 2 3 2 | 18 6 1 1 | 63 92 | (+) 16251 | 0.003839 | | 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | -0.006718 | | 2 2 3 2 | 14 7 1 1 | 59 93 | (-) 16315 | 0.005494 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (+) 16513 | 0.003881 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | -0.004266 | | 2 2 3 2 | 2 13 1 1 | 47 99 | (-) 16711 | -0.003864 | | 2 2 3 2 | 1 14 1 1 | 46 100 | (-) 16778 | -0.004941 | | 2 2 3 2 | 2 14 1 1 | 47 100 | (-) 16779 | -0.004562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.199113 Printed all double excitations greater than 0.003764 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= 0.543736 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.508311 13.831858 2 0.523580 14.247348 3 0.543736 14.795818 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 -459.545893713922965 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8566 % Double Excitation Contribution (+/-): 0.2076 % / 0.9357 % ||T1||/||T2|| : 9.2984 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 | | 0.695137 | | 3 2 | 1 1 | 23 | | 0.695137 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.025663 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.025663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198853 Printed all double excitations greater than 0.021386 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6419 % Double Excitation Contribution (+/-): 0.2270 % / 1.1311 % ||T1||/||T2|| : 8.5224 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 | | 0.698061 | | 3 2 | 1 1 | 23 | | -0.698061 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.031006 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.031006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.198637 Printed all double excitations greater than 0.023308 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1147 % Double Excitation Contribution (+/-): 0.1474 % / 0.7379 % ||T1||/||T2|| : 10.5807 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 | | 0.692760 | | 3 2 | 2 1 | 24 | | 0.692760 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003915 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | -0.003915 | | 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.005190 | | 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | 0.005566 | | 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.005190 | | 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | -0.005566 | | 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | 0.004484 | | 4 2 2 1 | 3 2 1 1 | 49 2 | (-) 149 | -0.005237 | | 4 2 2 1 | 4 2 1 1 | 50 2 | (-) 150 | -0.004362 | | 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | -0.007793 | | 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | -0.005327 | | 4 2 2 1 | 5 2 1 2 | 51 25 | (-) 2451 | 0.006033 | | 4 2 2 1 | 8 2 1 2 | 54 25 | (-) 2454 | -0.004326 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | -0.004568 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | 0.015851 | | 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | -0.008073 | | 1 2 3 1 | 2 2 1 2 | 59 25 | (-) 2459 | -0.003935 | | 1 2 3 1 | 33 2 1 2 | 90 25 | (+) 2490 | 0.004698 | | 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | -0.011702 | | 1 2 3 1 | 34 2 1 2 | 91 25 | (-) 2491 | 0.005161 | | 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | -0.009164 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | -0.004568 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | -0.015851 | | 3 1 1 2 | 2 1 2 1 | 25 47 | (+) 4625 | 0.004698 | | 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | 0.011702 | | 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | 0.008073 | | 3 1 1 2 | 2 2 2 1 | 25 48 | (-) 4725 | -0.005161 | | 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | 0.009164 | | 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | -0.004484 | | 3 1 1 2 | 2 14 1 1 | 2 60 | (-) 5902 | 0.005237 | | 3 1 1 2 | 2 15 1 1 | 2 61 | (-) 6002 | 0.004362 | | 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | -0.007793 | | 3 1 1 2 | 2 16 2 1 | 25 62 | (-) 6125 | 0.006033 | | 3 1 1 2 | 2 19 2 1 | 25 65 | (-) 6425 | 0.004326 | | 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | -0.005327 | | 3 1 1 2 | 2 24 2 1 | 25 70 | (-) 6925 | 0.003935 | | 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | -0.005866 | | 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | 0.005419 | | 4 1 2 2 | 5 14 1 1 | 51 60 | (-) 5951 | 0.007144 | | 4 1 2 2 | 2 16 1 1 | 48 62 | (+) 6148 | -0.005051 | | 4 1 2 2 | 3 16 1 1 | 49 62 | (+) 6149 | 0.005298 | | 4 1 2 2 | 3 16 1 1 | 49 62 | (-) 6149 | 0.007144 | | 4 1 2 2 | 8 16 1 1 | 54 62 | (-) 6154 | 0.008064 | | 4 1 2 2 | 11 16 1 1 | 57 62 | (-) 6157 | -0.004401 | | 4 1 2 2 | 5 19 1 1 | 51 65 | (+) 6451 | -0.006896 | | 4 1 2 2 | 5 19 1 1 | 51 65 | (-) 6451 | 0.008064 | | 4 1 2 2 | 3 22 1 1 | 49 68 | (+) 6749 | -0.005589 | | 4 1 2 2 | 4 22 1 1 | 50 68 | (+) 6750 | -0.004392 | | 4 1 2 2 | 5 22 1 1 | 51 68 | (-) 6751 | 0.004401 | | 4 1 2 2 | 5 24 1 1 | 51 70 | (-) 6951 | 0.003947 | | 1 1 3 2 | 35 1 1 1 | 92 47 | (-) 4692 | 0.003954 | | 1 1 3 2 | 33 3 1 1 | 90 49 | (-) 4890 | -0.003954 | | 1 1 3 2 | 2 16 1 1 | 59 62 | (-) 6159 | 0.003947 | | 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | 0.005419 | | 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | -0.005866 | | 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | -0.006499 | | 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | 0.006856 | | 4 1 1 1 | 1 4 1 2 | 1 47 | (-) 13129 | 0.004168 | | 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | -0.008637 | | 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | 0.004951 | | 4 1 1 1 | 9 4 2 2 | 20 47 | (-) 13148 | 0.003936 | | 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.005138 | | 4 1 1 1 | 7 5 2 2 | 18 48 | (+) 13214 | 0.003901 | | 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | -0.005491 | | 4 1 1 1 | 8 5 2 2 | 19 48 | (+) 13215 | 0.003839 | | 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | -0.006718 | | 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | 0.007649 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (+) 13477 | 0.003881 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | -0.004266 | | 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | -0.006079 | | 4 1 1 1 | 9 10 1 2 | 9 53 | (-) 13545 | -0.004819 | | 4 1 1 1 | 2 13 1 2 | 2 56 | (-) 13742 | -0.004941 | | 4 1 1 1 | 3 13 1 2 | 3 56 | (-) 13743 | -0.004562 | | 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | -0.005888 | | 3 1 2 1 | 1 2 1 2 | 23 45 | (-) 13015 | 0.003970 | | 3 1 2 1 | 4 2 1 2 | 26 45 | (+) 13018 | -0.003788 | | 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | -0.004372 | | 3 1 2 1 | 2 3 1 2 | 24 46 | (+) 13084 | 0.003923 | | 3 1 2 1 | 2 3 1 2 | 24 46 | (-) 13084 | 0.009599 | | 3 1 2 1 | 3 3 1 2 | 25 46 | (-) 13085 | -0.006137 | | 3 1 2 1 | 4 3 1 2 | 26 46 | (+) 13086 | 0.003779 | | 3 1 2 1 | 7 3 1 2 | 29 46 | (-) 13089 | 0.004016 | | 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | -0.005988 | | 3 1 2 1 | 10 3 1 2 | 32 46 | (-) 13092 | -0.004757 | | 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.009649 | | 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | -0.008836 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | -0.006203 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | -0.010322 | | 2 1 3 1 | 8 2 1 2 | 53 45 | (-) 13045 | -0.005005 | | 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | -0.005989 | | 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | -0.016872 | | 2 1 3 1 | 20 3 1 2 | 65 46 | (-) 13125 | 0.005880 | | 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.006802 | | 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.006211 | | 2 1 3 1 | 15 5 1 2 | 60 48 | (-) 13256 | 0.005494 | | 2 1 3 1 | 3 11 1 2 | 48 54 | (-) 13652 | -0.003864 | | 2 1 3 1 | 22 13 1 2 | 67 56 | (-) 13807 | 0.005106 | | 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | -0.004372 | | 4 2 1 2 | 1 5 1 1 | 1 91 | (-) 16121 | -0.006137 | | 4 2 1 2 | 2 5 1 1 | 2 91 | (+) 16122 | 0.003779 | | 4 2 1 2 | 5 5 1 1 | 5 91 | (-) 16125 | -0.004016 | | 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | 0.005988 | | 4 2 1 2 | 8 5 1 1 | 8 91 | (-) 16128 | -0.004757 | | 4 2 1 2 | 9 15 2 1 | 20 101 | (-) 16820 | 0.005106 | | 3 2 2 2 | 22 3 1 1 | 44 89 | (-) 16028 | 0.003970 | | 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | -0.008836 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | 0.006203 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | 0.010322 | | 3 2 2 2 | 7 4 1 1 | 29 90 | (-) 16081 | -0.005005 | | 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | 0.005989 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | 0.005888 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | -0.008637 | | 3 2 2 2 | 19 5 1 1 | 41 91 | (-) 16161 | 0.003936 | | 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.005138 | | 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.009649 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | -0.004951 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | 0.007649 | | 3 2 2 2 | 5 11 1 1 | 27 97 | (+) 16555 | 0.003788 | | 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | -0.006079 | | 3 2 2 2 | 8 11 1 1 | 30 97 | (-) 16558 | -0.004819 | | 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | -0.006499 | | 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | 0.006856 | | 2 2 3 2 | 23 4 1 1 | 68 90 | (+) 16120 | -0.003923 | | 2 2 3 2 | 23 4 1 1 | 68 90 | (-) 16120 | -0.009599 | | 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | -0.016872 | | 2 2 3 2 | 19 5 1 1 | 64 91 | (-) 16184 | 0.005880 | | 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.006802 | | 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.006211 | | 2 2 3 2 | 23 5 1 1 | 68 91 | (-) 16188 | 0.004168 | | 2 2 3 2 | 17 6 1 1 | 62 92 | (+) 16250 | 0.003901 | | 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | -0.005491 | | 2 2 3 2 | 18 6 1 1 | 63 92 | (+) 16251 | 0.003839 | | 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | -0.006718 | | 2 2 3 2 | 14 7 1 1 | 59 93 | (-) 16315 | 0.005494 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (+) 16513 | 0.003881 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | -0.004266 | | 2 2 3 2 | 2 13 1 1 | 47 99 | (-) 16711 | -0.003864 | | 2 2 3 2 | 1 14 1 1 | 46 100 | (-) 16778 | -0.004941 | | 2 2 3 2 | 2 14 1 1 | 47 100 | (-) 16779 | -0.004562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.199113 Printed all double excitations greater than 0.003764 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= 0.523580 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.508306 13.831699 2 0.523601 14.247903 Converged root to diff. -0.000020 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.566029212050466 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8566 % Double Excitation Contribution (+/-): 0.2076 % / 0.9357 % ||T1||/||T2|| : 9.2984 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 | | 0.695137 | | 3 2 | 1 1 | 23 | | 0.695137 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.025663 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.025663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198853 Printed all double excitations greater than 0.021386 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6436 % Double Excitation Contribution (+/-): 0.2267 % / 1.1297 % ||T1||/||T2|| : 8.5279 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 | | 0.698067 | | 3 2 | 1 1 | 23 | | -0.698067 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.030978 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.030978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.198639 Printed all double excitations greater than 0.023293 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.508306 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.508343 13.832727 Converged root to diff. -0.000038 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.581286666639016 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8591 % Double Excitation Contribution (+/-): 0.2071 % / 0.9338 % ||T1||/||T2|| : 9.3086 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 | | 0.695147 | | 3 2 | 1 1 | 23 | | 0.695147 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.025615 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.025615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198856 Printed all double excitations greater than 0.021363 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -459.8391020745 Total MP2 energy: -460.0624068544 Total CC2 energy: -460.0629312402 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5238699 | 14.25523 | 114976.157 | 97.67 | | ^1A1 | 2 | 0.5623745 | 15.30299 | 123426.945 | 96.47 | | ^1A1 | 3 | 0.5704913 | 15.52386 | 125208.361 | 96.44 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4904097 | 13.34473 | 107632.480 | 99.43 | | ^3A1 | 2 | 0.5117931 | 13.92660 | 112325.600 | 99.25 | | ^3A1 | 3 | 0.5151432 | 14.01776 | 113060.856 | 99.47 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3770612 | 10.26036 | 82755.371 | 96.93 | | ^1B1 | 2 | 0.4494174 | 12.22927 | 98635.724 | 97.45 | | ^1B1 | 3 | 0.4992742 | 13.58594 | 109578.011 | 97.07 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3675789 | 10.00233 | 80674.242 | 99.08 | | ^3B1 | 2 | 0.4124643 | 11.22373 | 90525.460 | 99.40 | | ^3B1 | 3 | 0.4884530 | 13.29148 | 107203.051 | 99.13 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3770612 | 10.26036 | 82755.371 | 96.93 | | ^1B2 | 2 | 0.4494174 | 12.22927 | 98635.724 | 97.45 | | ^1B2 | 3 | 0.4992742 | 13.58594 | 109578.011 | 97.07 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3675789 | 10.00233 | 80674.242 | 99.08 | | ^3B2 | 2 | 0.4124643 | 11.22373 | 90525.460 | 99.40 | | ^3B2 | 3 | 0.4884530 | 13.29148 | 107203.051 | 99.13 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5238701 | 14.25523 | 114976.201 | 97.17 | | ^1A2 | 2 | 0.5275374 | 14.35502 | 115781.086 | 97.31 | | ^1A2 | 3 | 0.5751777 | 15.65138 | 126236.915 | 97.67 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5117935 | 13.92661 | 112325.684 | 99.25 | | ^3A2 | 2 | 0.5287197 | 14.38719 | 116040.551 | 99.14 | | ^3A2 | 3 | 0.5476804 | 14.90314 | 120201.959 | 99.45 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.5390613180 2 ^1A1 -459.5005566947 3 ^1A1 -459.4924399677 1 ^3A1 -459.5725215739 2 ^3A1 -459.5511381436 3 ^3A1 -459.5477880704 1 ^1B1 -459.6858700213 2 ^1B1 -459.6135138077 3 ^1B1 -459.5636570818 1 ^3B1 -459.6953523445 2 ^3B1 -459.6504668904 3 ^3B1 -459.5744781932 1 ^1B2 -459.6858700213 2 ^1B2 -459.6135138077 3 ^1B2 -459.5636570818 1 ^3B2 -459.6953523445 2 ^3B2 -459.6504668904 3 ^3B2 -459.5744781932 1 ^1A2 -459.5390611162 2 ^1A2 -459.5353937927 3 ^1A2 -459.4877535304 1 ^3A2 -459.5511377617 2 ^3A2 -459.5342115843 3 ^3A2 -459.5152508116 Total SCF energy: -459.8391020745 Total RSTAR energy: -460.0629312402 Total CCSD energy: -460.0805773929 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5207146 | 14.16936 | 114283.640 | 96.75 | | ^1A1 | 2 | 0.5576349 | 15.17402 | 122386.719 | 94.74 | | ^1A1 | 3 | 0.5673555 | 15.43853 | 124520.127 | 95.54 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4892247 | 13.31248 | 107372.418 | 99.28 | | ^3A1 | 2 | 0.5097186 | 13.87015 | 111870.304 | 99.04 | | ^3A1 | 3 | 0.5121071 | 13.93514 | 112394.508 | 99.26 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3762502 | 10.23829 | 82577.374 | 96.23 | | ^1B1 | 2 | 0.4458944 | 12.13340 | 97862.511 | 96.39 | | ^1B1 | 3 | 0.4962830 | 13.50455 | 108921.530 | 96.05 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3666115 | 9.97601 | 80461.929 | 98.92 | | ^3B1 | 2 | 0.4097638 | 11.15024 | 89932.769 | 99.19 | | ^3B1 | 3 | 0.4862069 | 13.23036 | 106710.083 | 98.91 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3762502 | 10.23829 | 82577.374 | 96.23 | | ^1B2 | 2 | 0.4458944 | 12.13340 | 97862.511 | 96.39 | | ^1B2 | 3 | 0.4962830 | 13.50455 | 108921.530 | 96.05 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3666115 | 9.97601 | 80461.929 | 98.92 | | ^3B2 | 2 | 0.4097638 | 11.15024 | 89932.769 | 99.19 | | ^3B2 | 3 | 0.4862069 | 13.23036 | 106710.083 | 98.91 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5207142 | 14.16936 | 114283.563 | 96.10 | | ^1A2 | 2 | 0.5244139 | 14.27003 | 115095.553 | 96.31 | | ^1A2 | 3 | 0.5691495 | 15.48735 | 124913.874 | 96.37 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5097174 | 13.87012 | 111870.038 | 99.04 | | ^3A2 | 2 | 0.5250482 | 14.28729 | 115234.756 | 98.86 | | ^3A2 | 3 | 0.5438742 | 14.79957 | 119366.588 | 99.21 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.5598628087 2 ^1A1 -459.5229424652 3 ^1A1 -459.5132219415 1 ^3A1 -459.5913526550 2 ^3A1 -459.5708587789 3 ^3A1 -459.5684703284 1 ^1B1 -459.7043271888 2 ^1B1 -459.6346829785 3 ^1B1 -459.5842943821 1 ^3B1 -459.7139658646 2 ^3B1 -459.6708135452 3 ^3B1 -459.5943704773 1 ^1B2 -459.7043271888 2 ^1B2 -459.6346829785 3 ^1B2 -459.5842943821 1 ^3B2 -459.7139658646 2 ^3B2 -459.6708135452 3 ^3B2 -459.5943704773 1 ^1A2 -459.5598631609 2 ^1A2 -459.5561634631 3 ^1A2 -459.5114279008 1 ^3A2 -459.5708599888 2 ^3A2 -459.5555292047 3 ^3A2 -459.5367031967 Total SCF energy: -459.8391020745 Total RSTAR energy: -460.0805773929 Total CC3 energy: -460.0896300464 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5189253 | 14.12067 | 113890.928 | 96.22 | | ^1A1 | 2 | 0.5547013 | 15.09419 | 121742.854 | 93.33 | | ^1A1 | 3 | 0.5639973 | 15.34715 | 123783.104 | 94.55 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4886749 | 13.29752 | 107251.740 | 99.15 | | ^3A1 | 2 | 0.5083388 | 13.83260 | 111567.461 | 98.86 | | ^3A1 | 3 | 0.5118767 | 13.92887 | 112343.951 | 99.17 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3742368 | 10.18350 | 82135.487 | 95.49 | | ^1B1 | 2 | 0.4444822 | 12.09498 | 97552.570 | 95.89 | | ^1B1 | 3 | 0.4942007 | 13.44788 | 108464.505 | 95.33 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3650861 | 9.93450 | 80127.142 | 98.69 | | ^3B1 | 2 | 0.4093077 | 11.13783 | 89832.664 | 99.07 | | ^3B1 | 3 | 0.4845811 | 13.18612 | 106353.253 | 98.69 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3742368 | 10.18350 | 82135.487 | 95.49 | | ^1B2 | 2 | 0.4444822 | 12.09498 | 97552.570 | 95.89 | | ^1B2 | 3 | 0.4942007 | 13.44788 | 108464.505 | 95.33 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3650861 | 9.93450 | 80127.142 | 98.69 | | ^3B2 | 2 | 0.4093077 | 11.13783 | 89832.664 | 99.07 | | ^3B2 | 3 | 0.4845811 | 13.18612 | 106353.253 | 98.69 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5189236 | 14.12063 | 113890.574 | 95.43 | | ^1A2 | 2 | 0.5226239 | 14.22132 | 114702.694 | 95.61 | | ^1A2 | 3 | 0.5683345 | 15.46517 | 124734.994 | 95.95 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5083434 | 13.83273 | 111568.475 | 98.86 | | ^3A2 | 2 | 0.5236008 | 14.24790 | 114917.099 | 98.64 | | ^3A2 | 3 | 0.5437363 | 14.79582 | 119336.330 | 99.11 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.5707047912 2 ^1A1 -459.5349287822 3 ^1A1 -459.5256327206 1 ^3A1 -459.6009551594 2 ^3A1 -459.5812912839 3 ^3A1 -459.5777533361 1 ^1B1 -459.7153932303 2 ^1B1 -459.6451478271 3 ^1B1 -459.5954293949 1 ^3B1 -459.7245439207 2 ^3B1 -459.6803223109 3 ^3B1 -459.6050489648 1 ^1B2 -459.7153932303 2 ^1B2 -459.6451478271 3 ^1B2 -459.5954293949 1 ^3B2 -459.7245439207 2 ^3B2 -459.6803223109 3 ^3B2 -459.6050489648 1 ^1A2 -459.5707064043 2 ^1A2 -459.5670061139 3 ^1A2 -459.5212955897 1 ^3A2 -459.5812866666 2 ^3A2 -459.5660292121 3 ^3A2 -459.5458937139 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 6929.213 1749.176 Date and time (Linux) : Thu Jan 23 07:58:35 2020 Host name : nazare034.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 1 hour 55 minutes 33 seconds Total wall time used in DALTON: 29 minutes 10 seconds Date and time (Linux) : Thu Jan 23 07:58:35 2020 Host name : nazare034.cluster