************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Jan 22 09:42:02 2020 Host name : nazare014.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/BF/QZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=5.0 Atoms=1 B 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 2.000 ******************************************************************* *********** 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: 5.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 5 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" Atomic type no. 2 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/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 ---------------------------- 9 : 0.00000000 0.00000000 0.73376514 Isotope 1 5 : 0.00000000 0.00000000 -1.26623486 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 --------------- B 11.009305 F 18.998403 Total mass: 30.007708 amu Natural abundance: 80.100 % 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 ---------------------------------------------------------------------- B 1 5.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] F 1 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] ---------------------------------------------------------------------- total: 2 14.0000 166 140 ---------------------------------------------------------------------- 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 B : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.2662348621 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.7337651379 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 B z 3 2 F z 6 Symmetry B1 ( 2) 3 B x 1 4 F x 4 Symmetry B2 ( 3) 5 B y 2 6 F y 5 Interatomic separations (in Angstrom): -------------------------------------- B F ------ ------ B : 0.000000 F : 1.058354 0.000000 Max interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F B 1.058354 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 7.807400 0.000000 1.000000 0.000000 IC 7.807400 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 64730.77 MHz ( 2.159186 cm-1) @ Nuclear repulsion energy : 22.500000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 60 32 32 16 Symmetry A1 ( 1) 1 B s 1 2 B s 2 3 B s 3 4 B s 4 5 B s 5 6 B pz 8 7 B pz 11 8 B pz 14 9 B pz 17 10 B dxx 18 11 B dyy 21 12 B dzz 23 13 B dxx 24 14 B dyy 27 15 B dzz 29 16 B dxx 30 17 B dyy 33 18 B dzz 35 19 B fxxz 38 20 B fyyz 43 21 B fzzz 45 22 B fxxz 48 23 B fyyz 53 24 B fzzz 55 25 B g500 56 26 B g500 59 27 B g500 61 28 B g500 66 29 B g500 68 30 B g500 70 31 F s 71 32 F s 72 33 F s 73 34 F s 74 35 F s 75 36 F pz 78 37 F pz 81 38 F pz 84 39 F pz 87 40 F dxx 88 41 F dyy 91 42 F dzz 93 43 F dxx 94 44 F dyy 97 45 F dzz 99 46 F dxx 100 47 F dyy 103 48 F dzz 105 49 F fxxz 108 50 F fyyz 113 51 F fzzz 115 52 F fxxz 118 53 F fyyz 123 54 F fzzz 125 55 F g500 126 56 F g500 129 57 F g500 131 58 F g500 136 59 F g500 138 60 F g500 140 Symmetry B1 ( 2) 61 B px 6 62 B px 9 63 B px 12 64 B px 15 65 B dxz 20 66 B dxz 26 67 B dxz 32 68 B fxxx 36 69 B fxyy 39 70 B fxzz 41 71 B fxxx 46 72 B fxyy 49 73 B fxzz 51 74 B g500 58 75 B g500 63 76 B g500 65 77 F px 76 78 F px 79 79 F px 82 80 F px 85 81 F dxz 90 82 F dxz 96 83 F dxz 102 84 F fxxx 106 85 F fxyy 109 86 F fxzz 111 87 F fxxx 116 88 F fxyy 119 89 F fxzz 121 90 F g500 128 91 F g500 133 92 F g500 135 Symmetry B2 ( 3) 93 B py 7 94 B py 10 95 B py 13 96 B py 16 97 B dyz 22 98 B dyz 28 99 B dyz 34 100 B fxxy 37 101 B fyyy 42 102 B fyzz 44 103 B fxxy 47 104 B fyyy 52 105 B fyzz 54 106 B g500 60 107 B g500 67 108 B g500 69 109 F py 77 110 F py 80 111 F py 83 112 F py 86 113 F dyz 92 114 F dyz 98 115 F dyz 104 116 F fxxy 107 117 F fyyy 112 118 F fyzz 114 119 F fxxy 117 120 F fyyy 122 121 F fyzz 124 122 F g500 130 123 F g500 137 124 F g500 139 Symmetry A2 ( 4) 125 B dxy 19 126 B dxy 25 127 B dxy 31 128 B fxyz 40 129 B fxyz 50 130 B g500 57 131 B g500 62 132 B g500 64 133 F dxy 89 134 F dxy 95 135 F dxy 101 136 F fxyz 110 137 F fxyz 120 138 F g500 127 139 F g500 132 140 F g500 134 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 0.27271193 0.69316454 2.31214804 Time used in DERHAM is 0.12 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% ) HERMIT - Megabytes written: 133.668 Time used in TWOINT is 4.27 seconds Total CPU time used in HERMIT: 4.58 seconds Total wall time used in HERMIT: 1.16 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: 6 2 2 0 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 -26.386388 -7.721805 -1.774466 -0.789546 -0.372247 -0.140648 Huckel EWMO eigenvalues for symmetry : 2 -0.790918 -0.248982 Huckel EWMO eigenvalues for symmetry : 3 -0.790918 -0.248982 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 09:42:03 2020 Host name : nazare014.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 14 @ 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 140 | 60 32 32 16 @ Number of basis functions 140 | 60 32 32 16 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 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 1.14 seconds WALL time used in FORMSUP is 0.56 seconds @ 1 -123.814541209 2.62D+00 -1.24D+02 5 1 1 0 Virial theorem: -V/T = 1.996500 @ MULPOP B 0.10; F -0.10; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -124.089117592 6.06D-01 -2.75D-01 5 1 1 0 Virial theorem: -V/T = 1.988573 @ MULPOP B -0.08; F 0.08; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -124.106095497 1.69D-01 -1.70D-02 5 1 1 0 Virial theorem: -V/T = 1.995015 @ MULPOP B -0.13; F 0.13; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -124.108009101 7.21D-02 -1.91D-03 5 1 1 0 Virial theorem: -V/T = 1.992759 @ MULPOP B -0.10; F 0.10; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -124.108295865 1.33D-02 -2.87D-04 5 1 1 0 Virial theorem: -V/T = 1.993588 @ MULPOP B -0.10; F 0.10; ----------------------------------------------------------------------------- @ 6 -124.108316155 2.05D-03 -2.03D-05 5 1 1 0 Virial theorem: -V/T = 1.993494 @ MULPOP B -0.10; F 0.10; ----------------------------------------------------------------------------- @ 7 -124.108316656 1.76D-04 -5.01D-07 5 1 1 0 Virial theorem: -V/T = 1.993508 @ MULPOP B -0.10; F 0.10; ----------------------------------------------------------------------------- @ 8 -124.108316660 2.68D-05 -4.00D-09 5 1 1 0 Virial theorem: -V/T = 1.993507 @ MULPOP B -0.10; F 0.10; ----------------------------------------------------------------------------- @ 9 -124.108316660 5.38D-06 -9.25D-11 5 1 1 0 Virial theorem: -V/T = 1.993507 @ MULPOP B -0.10; F 0.10; ----------------------------------------------------------------------------- @ 10 -124.108316660 8.38D-07 -2.56D-12 5 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -124.108316660134 8.38D-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 : 14 Orbital occupations : 5 1 1 0 Sym Hartree-Fock orbital energies 1 A1 -26.42136222 -7.65747078 -1.81868524 -0.93924156 -0.38026535 0.11171072 0.16130729 0.35467576 0.37482863 0.46871376 0.55525699 0.63286295 0.93206952 1.05792405 1.19621240 1.19652352 1.23602235 1.39589211 1.46239483 1.98216398 2.02937855 2.21258384 2.41666064 2.45558996 2.76421589 2 B1 -0.83458198 0.09836877 0.25294262 0.44938747 0.64241875 0.75716310 1.21601811 1.22175226 1.48225569 1.52619096 2.08440362 2.51935562 2.88365991 3.33843782 3.80855239 3.94802930 4.08681822 4.65905306 4.83333562 5.07623034 5.36795711 3 B2 -0.83458198 0.09836877 0.25294262 0.44938747 0.64241875 0.75716310 1.21601811 1.22175226 1.48225569 1.52619096 2.08440362 2.51935562 2.88365991 3.33843782 3.80855239 3.94802930 4.08681822 4.65905306 4.83333562 5.07623034 5.36795711 4 A2 0.37482863 1.05792405 1.19621240 1.98216398 2.41666064 3.40489776 3.77321502 3.82575658 5.06331011 5.49139583 6.00833780 11.82593221 12.31385288 14.91815843 15.81098336 31.46080508 E(LUMO) : 0.09836877 au (symmetry 3) - E(HOMO) : -0.38026535 au (symmetry 1) ------------------------------------------ gap : 0.47863412 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.323 0.859 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -124.108316660134 @ Nuclear repulsion: 22.500000000000 @ Electronic energy: -146.608316660134 @ Final gradient norm: 0.000000837946 Date and time (Linux) : Wed Jan 22 09:42:04 2020 Host name : nazare014.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 22Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :s -0.0000 1.0019 -0.0224 0.0084 -0.0040 -0.0988 0.1156 2 B :s 0.0001 0.0180 0.3547 -0.4783 0.7029 -0.5985 0.7857 3 B :s -0.0016 -0.0071 0.0242 -0.0949 -0.1231 -3.5001 3.7714 4 B :s 0.0006 -0.0009 -0.1933 0.2817 0.1505 2.8051 -5.1864 5 B :s 0.0000 -0.0056 -0.0974 0.1588 0.3037 6.5959 -5.5536 6 B :pz 0.0005 0.0333 0.3740 -0.4778 -0.6056 0.2383 -0.1006 7 B :pz -0.0017 -0.0208 -0.0266 -0.0276 -0.0009 0.1581 0.6466 8 B :pz 0.0003 -0.0161 -0.1768 0.2584 0.0766 -2.1685 -3.1523 9 B :pz -0.0001 -0.0085 -0.0937 0.1271 0.0932 0.9794 1.5423 10 B :dxx 0.0000 -0.0010 -0.0087 0.0103 0.0086 0.1377 -0.1597 11 B :dyy 0.0000 -0.0010 -0.0087 0.0103 0.0086 0.1377 -0.1597 12 B :dzz -0.0000 0.0001 0.0173 -0.0182 -0.0059 0.1287 -0.1604 13 B :dxx -0.0001 -0.0020 0.0017 -0.0112 -0.0225 -1.1044 1.3021 14 B :dyy -0.0001 -0.0020 0.0017 -0.0112 -0.0225 -1.1044 1.3021 15 B :dzz -0.0003 -0.0046 0.0080 -0.0411 -0.0419 -1.2674 1.2644 16 B :dxx -0.0000 -0.0003 -0.0013 -0.0047 -0.0203 -1.2207 1.1822 17 B :dyy -0.0000 -0.0003 -0.0013 -0.0047 -0.0203 -1.2207 1.1822 18 B :dzz 0.0000 -0.0004 0.0024 -0.0051 -0.0402 -1.3509 1.1797 19 B :fxxz 0.0000 0.0002 -0.0029 0.0049 0.0024 0.0142 0.0189 20 B :fyyz 0.0000 0.0002 -0.0029 0.0049 0.0024 0.0142 0.0189 21 B :fzzz 0.0001 0.0007 0.0061 -0.0063 -0.0017 0.0009 0.0183 22 B :fxxz -0.0001 0.0000 -0.0001 -0.0064 0.0020 0.1573 0.2932 23 B :fyyz -0.0001 0.0000 -0.0001 -0.0064 0.0020 0.1573 0.2932 24 B :fzzz -0.0001 -0.0003 0.0039 -0.0114 -0.0003 0.1374 0.3083 25 B :g500 0.0000 0.0000 -0.0006 0.0009 0.0014 0.0443 -0.0545 26 B :g500 0.0000 0.0000 -0.0013 0.0017 0.0029 0.0886 -0.1090 27 B :g500 -0.0000 -0.0000 -0.0007 0.0024 0.0026 0.0970 -0.1052 28 B :g500 0.0000 0.0000 -0.0006 0.0009 0.0014 0.0443 -0.0545 29 B :g500 -0.0000 -0.0000 -0.0007 0.0024 0.0026 0.0970 -0.1052 30 B :g500 0.0000 0.0001 0.0021 -0.0011 0.0002 0.0496 -0.0494 31 F :s 1.0018 -0.0008 -0.0101 0.0001 -0.0000 0.0051 -0.0018 32 F :s 0.0080 0.0055 0.9063 0.2553 -0.1145 -0.1018 -0.0966 33 F :s 0.0004 0.0017 0.0151 -0.0048 -0.0112 -0.1196 -0.0096 34 F :s -0.0022 -0.0001 -0.0703 0.1055 0.0198 -0.0270 -0.1816 35 F :s -0.0040 -0.0002 -0.0763 0.1186 0.0269 1.5061 0.4322 36 F :pz -0.0052 -0.0056 -0.1706 0.9195 0.1366 -0.0935 0.0189 37 F :pz 0.0033 0.0026 -0.0015 0.0095 0.0048 -0.0190 -0.0844 38 F :pz -0.0005 -0.0150 0.0434 -0.1283 -0.0319 0.0375 0.3910 39 F :pz 0.0012 0.0007 0.0298 -0.0757 -0.0146 -0.5016 -0.2969 45 F :dzz 0.0006 0.0001 0.0035 -0.0077 -0.0031 -0.0117 -0.0049 46 F :dxx 0.0003 0.0011 0.0048 0.0076 -0.0028 -0.1026 -0.0408 47 F :dyy 0.0003 0.0011 0.0048 0.0076 -0.0028 -0.1026 -0.0408 48 F :dzz 0.0008 0.0029 0.0075 0.0087 -0.0000 -0.0490 -0.0229 52 F :fxxz 0.0002 0.0016 -0.0003 0.0057 0.0004 -0.0123 -0.0405 53 F :fyyz 0.0002 0.0016 -0.0003 0.0057 0.0004 -0.0123 -0.0405 54 F :fzzz 0.0001 0.0012 -0.0020 0.0069 0.0013 -0.0199 -0.0402 Orbital 8 9 10 11 12 13 14 1 B :s -0.1675 -0.0000 -0.1039 0.2926 -0.0190 -0.2691 0.0000 2 B :s -0.5811 -0.0000 -0.2769 0.7842 -0.0878 -1.3352 0.0000 3 B :s -4.6048 -0.0000 -4.7724 10.1987 -1.6398 -9.3028 0.0000 4 B :s 13.7719 0.0000 -1.4208 -20.7223 -4.1415 20.7612 -0.0000 5 B :s 3.4946 -0.0000 6.8537 -7.2663 1.7720 4.4412 0.0000 6 B :pz -0.0468 -0.0000 -0.1088 0.4226 -0.3907 0.8696 0.0000 7 B :pz 1.9689 -0.0000 0.0021 0.8775 -3.6961 2.3305 -0.0000 8 B :pz -1.2011 0.0000 -8.8538 -7.3803 7.1803 -5.9036 -0.0000 9 B :pz 0.4783 -0.0000 1.1163 1.1896 0.2721 0.6815 0.0000 10 B :dxx 0.2229 0.1321 0.1526 -0.4583 -0.0437 0.3804 -0.3223 11 B :dyy 0.2229 -0.1321 0.1526 -0.4583 -0.0437 0.3804 0.3223 12 B :dzz 0.1754 -0.0000 0.1823 -0.3471 0.2590 0.2571 0.0000 13 B :dxx -1.8456 -0.7575 -1.2630 3.5998 0.2746 -2.9763 2.2341 14 B :dyy -1.8456 0.7575 -1.2630 3.5998 0.2746 -2.9763 -2.2341 15 B :dzz -0.6486 0.0000 -2.3134 2.8926 -2.5941 -2.5700 -0.0000 16 B :dxx -1.5334 0.6624 -1.3745 2.4367 -0.4948 -1.8644 -0.5438 17 B :dyy -1.5334 -0.6624 -1.3745 2.4367 -0.4948 -1.8644 0.5438 18 B :dzz -0.1215 0.0000 -2.9345 2.3253 0.8068 -0.8119 -0.0000 19 B :fxxz 0.0141 -0.0011 0.0333 0.0314 -0.0131 0.0743 -0.0170 20 B :fyyz 0.0141 0.0011 0.0333 0.0314 -0.0131 0.0743 0.0170 21 B :fzzz 0.0505 -0.0000 -0.0152 0.0300 -0.0559 0.0558 0.0000 22 B :fxxz 0.4775 0.0175 0.4073 0.4973 -1.1016 1.0249 0.1868 23 B :fyyz 0.4775 -0.0175 0.4073 0.4973 -1.1016 1.0249 -0.1868 24 B :fzzz 0.7316 -0.0000 0.2033 0.4874 -1.2048 1.2477 -0.0000 25 B :g500 0.0771 0.0633 0.0472 -0.1541 -0.0302 0.1182 -0.1707 26 B :g500 0.1542 0.0000 0.0945 -0.3083 -0.0604 0.2364 -0.0000 27 B :g500 0.0906 0.0645 0.1519 -0.2537 0.1306 0.2089 -0.1652 28 B :g500 0.0771 -0.0633 0.0472 -0.1541 -0.0302 0.1182 0.1707 29 B :g500 0.0906 -0.0645 0.1519 -0.2537 0.1306 0.2089 0.1652 30 B :g500 0.0346 -0.0000 0.0824 -0.0991 0.1562 0.1069 0.0000 31 F :s -0.0245 0.0000 0.0492 0.0079 -0.0200 -0.0320 0.0000 32 F :s -0.0721 -0.0000 0.4588 0.1894 -0.0127 -0.1856 0.0000 33 F :s 0.4057 -0.0000 -0.7475 -0.1482 0.1050 0.3409 0.0000 34 F :s -0.0361 0.0000 -0.4420 -0.5800 0.7027 0.3890 -0.0000 35 F :s -9.1164 -0.0000 13.4128 5.1707 3.3863 -8.1507 0.0000 36 F :pz -0.1741 -0.0000 0.0586 -0.1058 0.0548 0.4250 -0.0000 37 F :pz -0.1427 -0.0000 0.0376 -0.1634 0.0193 -0.3305 0.0000 38 F :pz 0.9664 0.0000 -0.5364 0.7066 -0.1186 1.7116 -0.0000 39 F :pz 2.3610 0.0000 -2.7561 -1.9486 -4.4306 0.7810 -0.0000 40 F :dxx 0.0107 0.0010 -0.0191 -0.0024 0.0059 0.0112 0.0047 41 F :dyy 0.0107 -0.0010 -0.0191 -0.0024 0.0059 0.0112 -0.0047 42 F :dzz 0.0057 0.0000 -0.0117 -0.0013 0.0101 0.0096 -0.0000 43 F :dxx 0.0233 0.0028 -0.0508 -0.0093 0.0167 0.0241 0.0069 44 F :dyy 0.0233 -0.0028 -0.0508 -0.0093 0.0167 0.0241 -0.0069 45 F :dzz 0.0509 0.0000 -0.0734 -0.0236 -0.0173 0.0253 -0.0000 46 F :dxx 0.3339 0.0085 -0.7079 -0.2349 0.1647 0.2999 0.0426 47 F :dyy 0.3339 -0.0085 -0.7079 -0.2349 0.1647 0.2999 -0.0426 48 F :dzz 0.1996 -0.0000 -0.4878 -0.1495 0.4181 0.4299 0.0000 52 F :fxxz -0.0640 0.0011 0.0092 -0.0760 -0.0044 -0.1659 -0.0000 53 F :fyyz -0.0640 -0.0011 0.0092 -0.0760 -0.0044 -0.1659 0.0000 54 F :fzzz -0.0414 -0.0000 -0.0177 -0.0863 -0.0582 -0.1756 0.0000 56 F :g500 0.0098 -0.0000 -0.0160 -0.0018 0.0015 0.0087 0.0000 57 F :g500 0.0058 0.0001 -0.0121 -0.0039 0.0050 0.0062 0.0010 59 F :g500 0.0058 -0.0001 -0.0121 -0.0039 0.0050 0.0062 -0.0010 Orbital 15 10 B :dxx -0.1512 11 B :dyy 0.1512 13 B :dxx 1.0456 14 B :dyy -1.0456 16 B :dxx -0.2175 17 B :dyy 0.2175 19 B :fxxz 0.0508 20 B :fyyz -0.0508 22 B :fxxz -0.4759 23 B :fyyz 0.4759 25 B :g500 -0.0779 27 B :g500 -0.0974 28 B :g500 0.0779 29 B :g500 0.0974 52 F :fxxz -0.0194 53 F :fyyz 0.0194 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :px -0.3422 -0.3885 -0.6480 0.0501 -1.1702 -0.7610 -0.0942 2 B :px 0.0022 -0.4102 0.9342 -0.6335 -2.0966 -1.3926 0.0774 3 B :px 0.1547 1.9297 -4.4848 3.3948 8.1996 7.8373 0.9060 4 B :px 0.0763 -1.2211 1.5645 -0.4731 -1.0957 -0.2356 0.1302 5 B :dxz -0.0194 0.0120 0.0751 0.2938 -0.0135 -0.1572 0.7187 6 B :dxz -0.0533 -0.0560 -0.3868 -1.6868 -0.3730 1.5073 -4.4063 7 B :dxz -0.0049 -0.0016 0.2650 1.8151 -0.7886 1.2147 1.6581 8 B :fxxx 0.0009 -0.0119 0.0211 -0.0121 -0.0448 -0.0317 0.0034 9 B :fxyy 0.0009 -0.0119 0.0211 -0.0121 -0.0448 -0.0317 0.0034 10 B :fxzz -0.0087 -0.0140 0.0292 -0.0071 -0.0850 0.0189 0.0558 11 B :fxxx -0.0045 -0.2004 0.4248 -0.3115 -0.9210 -0.6994 -0.0716 12 B :fxyy -0.0045 -0.2004 0.4248 -0.3115 -0.9210 -0.6994 -0.0716 13 B :fxzz -0.0143 -0.2080 0.4495 -0.2189 -1.1072 -0.4051 0.3735 14 B :g500 0.0021 0.0046 0.0335 0.1411 0.0179 -0.1096 0.3448 15 B :g500 0.0021 0.0046 0.0335 0.1411 0.0179 -0.1096 0.3448 16 B :g500 -0.0007 0.0020 0.0378 0.1526 -0.0145 -0.0644 0.4060 17 F :px -0.9181 0.2569 0.2158 -0.3071 -0.0179 0.3173 0.3614 18 F :px -0.0038 0.0037 0.0427 -0.0587 0.1290 -0.5491 -0.2052 19 F :px 0.0316 -0.0177 -0.1915 0.1656 -0.6048 2.4982 0.8215 20 F :px 0.0347 0.1614 0.1979 -0.8979 1.6854 -3.7189 -1.7850 22 F :dxz 0.0065 0.0023 0.0055 -0.0030 0.0172 -0.0047 0.0106 23 F :dxz 0.0105 -0.0183 0.0479 0.0775 -0.1919 0.3267 0.4377 24 F :fxxx -0.0003 0.0006 0.0007 -0.0010 0.0059 -0.0140 -0.0060 25 F :fxyy -0.0003 0.0006 0.0007 -0.0010 0.0059 -0.0140 -0.0060 26 F :fxzz -0.0012 0.0004 0.0008 0.0014 0.0028 -0.0111 0.0008 27 F :fxxx -0.0026 0.0043 0.0199 -0.0204 0.0770 -0.2704 -0.0938 28 F :fxyy -0.0026 0.0043 0.0199 -0.0204 0.0770 -0.2704 -0.0938 29 F :fxzz -0.0055 0.0070 0.0130 -0.0352 0.1009 -0.3076 -0.1431 Orbital 8 9 10 11 1 B :px -0.0000 -0.1309 0.9930 0.5421 2 B :px 0.0000 1.0622 -2.2239 0.1732 3 B :px -0.0000 -0.8208 10.2026 2.1069 4 B :px 0.0000 0.2498 -1.2288 -0.0575 5 B :dxz 0.0000 -0.3508 0.0885 -0.6100 6 B :dxz 0.0000 3.7401 -0.5558 3.9299 7 B :dxz -0.0000 0.6859 0.1854 0.4557 8 B :fxxx -0.0265 0.0264 -0.0670 -0.0113 9 B :fxyy 0.0794 0.0264 -0.0670 -0.0113 10 B :fxzz -0.0000 0.1033 -0.1126 0.1258 11 B :fxxx 0.2177 0.0443 -1.5061 -0.2294 12 B :fxyy -0.6532 0.0443 -1.5061 -0.2294 13 B :fxzz 0.0000 1.8585 -1.3854 0.2867 14 B :g500 0.0033 -0.2323 0.0425 -0.3425 15 B :g500 -0.0100 -0.2323 0.0425 -0.3425 16 B :g500 0.0000 -0.0802 0.0245 -0.2362 17 F :px -0.0000 -0.3911 0.0618 -0.5705 18 F :px 0.0000 1.3366 -0.0577 -1.1210 19 F :px -0.0000 -5.9868 0.2410 4.6854 20 F :px 0.0000 -1.6927 -0.1634 -2.7162 21 F :dxz 0.0000 -0.0071 -0.0060 0.0133 22 F :dxz -0.0000 -0.0141 -0.0121 0.0730 23 F :dxz 0.0000 0.8920 -0.2273 1.4044 24 F :fxxx 0.0004 0.0071 0.0008 -0.0280 25 F :fxyy -0.0013 0.0071 0.0008 -0.0280 26 F :fxzz -0.0000 0.0143 0.0021 -0.0230 27 F :fxxx -0.0007 0.5100 -0.0145 -0.5534 28 F :fxyy 0.0020 0.5100 -0.0145 -0.5534 29 F :fxzz -0.0000 0.4109 0.0092 -0.6454 30 F :g500 0.0000 -0.0042 0.0019 -0.0144 31 F :g500 -0.0001 -0.0042 0.0019 -0.0144 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :py -0.3422 -0.3885 -0.6480 0.0501 -1.1702 -0.7610 -0.0942 2 B :py 0.0022 -0.4102 0.9342 -0.6335 -2.0966 -1.3926 0.0774 3 B :py 0.1547 1.9297 -4.4848 3.3948 8.1996 7.8373 0.9060 4 B :py 0.0763 -1.2211 1.5645 -0.4731 -1.0957 -0.2356 0.1302 5 B :dyz -0.0194 0.0120 0.0751 0.2938 -0.0135 -0.1572 0.7187 6 B :dyz -0.0533 -0.0560 -0.3868 -1.6868 -0.3730 1.5073 -4.4063 7 B :dyz -0.0049 -0.0016 0.2650 1.8151 -0.7886 1.2147 1.6581 8 B :fxxy 0.0009 -0.0119 0.0211 -0.0121 -0.0448 -0.0317 0.0034 9 B :fyyy 0.0009 -0.0119 0.0211 -0.0121 -0.0448 -0.0317 0.0034 10 B :fyzz -0.0087 -0.0140 0.0292 -0.0071 -0.0850 0.0189 0.0558 11 B :fxxy -0.0045 -0.2004 0.4248 -0.3115 -0.9210 -0.6994 -0.0716 12 B :fyyy -0.0045 -0.2004 0.4248 -0.3115 -0.9210 -0.6994 -0.0716 13 B :fyzz -0.0143 -0.2080 0.4495 -0.2189 -1.1072 -0.4051 0.3735 14 B :g500 0.0021 0.0046 0.0335 0.1411 0.0179 -0.1096 0.3448 15 B :g500 0.0021 0.0046 0.0335 0.1411 0.0179 -0.1096 0.3448 16 B :g500 -0.0007 0.0020 0.0378 0.1526 -0.0145 -0.0644 0.4060 17 F :py -0.9181 0.2569 0.2158 -0.3071 -0.0179 0.3173 0.3614 18 F :py -0.0038 0.0037 0.0427 -0.0587 0.1290 -0.5491 -0.2052 19 F :py 0.0316 -0.0177 -0.1915 0.1656 -0.6048 2.4982 0.8215 20 F :py 0.0347 0.1614 0.1979 -0.8979 1.6854 -3.7189 -1.7850 22 F :dyz 0.0065 0.0023 0.0055 -0.0030 0.0172 -0.0047 0.0106 23 F :dyz 0.0105 -0.0183 0.0479 0.0775 -0.1919 0.3267 0.4377 24 F :fxxy -0.0003 0.0006 0.0007 -0.0010 0.0059 -0.0140 -0.0060 25 F :fyyy -0.0003 0.0006 0.0007 -0.0010 0.0059 -0.0140 -0.0060 26 F :fyzz -0.0012 0.0004 0.0008 0.0014 0.0028 -0.0111 0.0008 27 F :fxxy -0.0026 0.0043 0.0199 -0.0204 0.0770 -0.2704 -0.0938 28 F :fyyy -0.0026 0.0043 0.0199 -0.0204 0.0770 -0.2704 -0.0938 29 F :fyzz -0.0055 0.0070 0.0130 -0.0352 0.1009 -0.3076 -0.1431 Orbital 8 9 10 11 1 B :py -0.0000 -0.1309 0.9930 0.5421 2 B :py 0.0000 1.0622 -2.2239 0.1732 3 B :py -0.0000 -0.8208 10.2026 2.1069 4 B :py 0.0000 0.2498 -1.2288 -0.0575 5 B :dyz 0.0000 -0.3508 0.0885 -0.6100 6 B :dyz 0.0000 3.7401 -0.5558 3.9299 7 B :dyz -0.0000 0.6859 0.1854 0.4557 8 B :fxxy 0.0794 0.0264 -0.0670 -0.0113 9 B :fyyy -0.0265 0.0264 -0.0670 -0.0113 10 B :fyzz -0.0000 0.1033 -0.1126 0.1258 11 B :fxxy -0.6532 0.0443 -1.5061 -0.2294 12 B :fyyy 0.2177 0.0443 -1.5061 -0.2294 13 B :fyzz 0.0000 1.8585 -1.3854 0.2867 14 B :g500 -0.0100 -0.2323 0.0425 -0.3425 15 B :g500 0.0033 -0.2323 0.0425 -0.3425 16 B :g500 0.0000 -0.0802 0.0245 -0.2362 17 F :py 0.0000 -0.3911 0.0618 -0.5705 18 F :py 0.0000 1.3366 -0.0577 -1.1210 19 F :py -0.0000 -5.9868 0.2410 4.6854 20 F :py 0.0000 -1.6927 -0.1634 -2.7162 21 F :dyz 0.0000 -0.0071 -0.0060 0.0133 22 F :dyz 0.0000 -0.0141 -0.0121 0.0730 23 F :dyz 0.0000 0.8920 -0.2273 1.4044 24 F :fxxy -0.0013 0.0071 0.0008 -0.0280 25 F :fyyy 0.0004 0.0071 0.0008 -0.0280 26 F :fyzz 0.0000 0.0143 0.0021 -0.0230 27 F :fxxy 0.0020 0.5100 -0.0145 -0.5534 28 F :fyyy -0.0007 0.5100 -0.0145 -0.5534 29 F :fyzz 0.0000 0.4109 0.0092 -0.6454 30 F :g500 -0.0001 -0.0042 0.0019 -0.0144 31 F :g500 0.0000 -0.0042 0.0019 -0.0144 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :dxy 0.2642 -0.6445 0.3024 -0.2422 1.5923 0.0000 -0.1748 2 B :dxy -1.5150 4.4683 -2.0912 1.6098 -6.9521 0.0000 0.9750 3 B :dxy 1.3248 -1.0876 0.4350 -0.0680 0.8539 0.0000 -0.0261 4 B :fxyz -0.0022 -0.0341 -0.1016 -0.0281 0.0476 0.0000 0.6430 5 B :fxyz 0.0351 0.3735 0.9517 0.8708 0.0063 -0.0000 0.0623 6 B :g500 0.1266 -0.3414 0.1558 -0.1149 0.7248 -0.2886 -0.1784 7 B :g500 0.1266 -0.3414 0.1558 -0.1149 0.7248 0.2886 -0.1784 8 B :g500 0.1289 -0.3304 0.1949 -0.0658 0.7377 -0.0000 0.5125 9 F :dxy 0.0019 0.0093 0.0083 0.0003 0.0022 -0.0000 0.0271 10 F :dxy 0.0057 0.0138 0.0061 -0.1337 0.0051 0.0000 0.0140 11 F :dxy 0.0170 0.0852 0.0183 -1.4558 -0.0705 -0.0000 -0.8177 13 F :fxyz 0.0021 -0.0000 0.0388 0.0289 -0.0065 0.0000 -0.1385 14 F :g500 0.0002 0.0005 0.0005 0.0289 0.0020 -0.0009 0.0235 15 F :g500 0.0002 0.0005 0.0005 0.0289 0.0020 0.0009 0.0235 16 F :g500 0.0002 0.0020 0.0022 0.0251 0.0021 0.0000 -0.0051 Orbital 8 9 10 1 B :dxy 0.0234 0.3537 0.0384 2 B :dxy 0.0570 5.3407 -1.3895 3 B :dxy 0.0271 -0.5035 0.0545 4 B :fxyz -0.7778 -0.0132 0.2126 5 B :fxyz 0.6978 -0.0469 -0.3491 6 B :g500 -0.0699 -0.6816 0.1384 7 B :g500 -0.0699 -0.6816 0.1384 8 B :g500 0.6006 -0.6925 0.1837 9 F :dxy -0.0088 -0.0276 -0.2393 10 F :dxy -0.0193 -0.0133 0.0233 11 F :dxy -0.5699 0.1589 0.9522 12 F :fxyz -0.0245 0.0026 0.0078 13 F :fxyz 0.2702 -0.0552 -0.0962 14 F :g500 -0.0055 -0.0186 -0.1511 15 F :g500 -0.0055 -0.0186 -0.1511 16 F :g500 -0.0189 -0.0083 -0.1545 Total CPU time used in SIRIUS : 2.43 seconds Total wall time used in SIRIUS : 0.89 seconds Date and time (Linux) : Wed Jan 22 09:42:04 2020 Host name : nazare014.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 337 Number of t2 amplitudes : 118408 Total number of amplitudes in ccsd : 118745 Iter. 1: Coupled cluster MP2 energy : -124.5240106515357468 Iter. 1: Coupled cluster CC2 energy : -124.5238944514621977 Iter. 2: Coupled cluster CC2 energy : -124.5270095839771187 Iter. 3: Coupled cluster CC2 energy : -124.5276858164007194 Iter. 4: Coupled cluster CC2 energy : -124.5275915224650873 Iter. 5: Coupled cluster CC2 energy : -124.5275880759335791 Iter. 6: Coupled cluster CC2 energy : -124.5275951844910480 Iter. 7: Coupled cluster CC2 energy : -124.5275955395714647 Iter. 8: Coupled cluster CC2 energy : -124.5275953459979803 Iter. 9: Coupled cluster CC2 energy : -124.5275953531649122 CC2 energy converged to within 0.10D-07 is -124.527595353165 Final 2-norm of the CC vector function: 1.18784897D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1083166601 Total MP2 energy: -124.5240106515 Total CC2 energy: -124.5275953532 +--------------------------------------------+ ! 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: 118745 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.221 Start vector guessed from diagonal ... selected element no.222 Start vector guessed from diagonal ... selected element no.223 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3078503019 8.3770328455 2 0.3519470352 9.5769659961 3 0.5082391665 13.8298912301 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.219745051215710 @@ 1 2 -124.175648317976595 @@ 1 3 -124.019356186667594 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2314 % Double Excitation Contribution : 2.7686 % ||T1||/||T2|| : 5.9262 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.951998 | | 1 1 | 2 5 | 222 | | 0.209598 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.082241 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.034931 | | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.039949 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | 0.050102 | | 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.036139 | | 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.036139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.197212 Printed all double excitations greater than 0.033278 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4937 % Double Excitation Contribution : 2.5063 % ||T1||/||T2|| : 6.2369 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | -0.228083 | | 1 1 | 2 5 | 222 | | 0.952912 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.069955 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.073614 | | 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | 0.039429 | | 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | -0.038186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.197478 Printed all double excitations greater than 0.031663 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0864 % Double Excitation Contribution : 2.9136 % ||T1||/||T2|| : 5.7725 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 223 | | 0.967126 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.048474 | | 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | 0.059405 | | 1 1 1 1 | 5 3 5 5 | 225 223 | 25423 | 0.040627 | | 1 1 1 1 | 6 3 5 5 | 226 223 | 25648 | -0.040371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.197065 Printed all double excitations greater than 0.034138 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 237153 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.221 Start vector guessed from diagonal ... selected element no.222 Start vector guessed from diagonal ... selected element no.223 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2776520488 7.5552965765 2 0.3194496576 8.6926673693 3 0.4714686844 12.8293155139 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.249943304367903 @@ 1 2 -124.208145695543337 @@ 1 3 -124.056126668774525 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4568 % Double Excitation Contribution (+/-): 0.1102 % / 0.4330 % ||T1||/||T2|| : 13.5315 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.947377 | | 1 1 | 3 5 | 223 | | -0.224194 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.023132 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.020268 | | 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | 0.018714 | | 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.017653 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.015841 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.015841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.199456 Printed all double excitations greater than 0.014740 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5497 % Double Excitation Contribution (+/-): 0.0624 % / 0.3879 % ||T1||/||T2|| : 14.8688 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.967355 | | 1 1 | 6 5 | 226 | | -0.200031 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.031199 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.015951 | | 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | 0.015464 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | -0.021343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.199549 Printed all double excitations greater than 0.013421 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3177 % Double Excitation Contribution (+/-): 0.1270 % / 0.5552 % ||T1||/||T2|| : 12.0654 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.249287 | | 1 1 | 3 5 | 223 | | 0.929143 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.017195 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.039463 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.017468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.199317 Printed all double excitations greater than 0.016520 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no.126 Start vector guessed from diagonal ... selected element no.127 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2575108588 7.0072269163 2 0.3810677200 10.3693801400 3 0.5696405915 15.5007089973 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.270084494390474 @@ 2 2 -124.146527633127533 @@ 2 3 -123.957954761650981 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9803 % Double Excitation Contribution : 3.0197 % ||T1||/||T2|| : 5.6671 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.920127 | | 2 1 | 2 5 | 126 | | 0.330689 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.065109 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.039368 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.051854 | | 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | -0.036893 | | 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | -0.036893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.196957 Printed all double excitations greater than 0.034754 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0677 % Double Excitation Contribution : 2.9323 % ||T1||/||T2|| : 5.7536 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | -0.334715 | | 2 1 | 2 5 | 126 | | 0.901790 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.079035 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.071446 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.041163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.197046 Printed all double excitations greater than 0.034248 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3287 % Double Excitation Contribution : 3.6713 % ||T1||/||T2|| : 5.1223 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 5 | 127 | | 0.966921 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.039490 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.060969 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.039840 | | 1 1 2 1 | 40 24 1 4 | 195 189 | 42683 | -0.064907 | | 1 1 2 1 | 41 24 1 4 | 196 189 | 42684 | 0.058543 | | 1 1 2 1 | 44 24 1 4 | 199 189 | 42687 | 0.046682 | | 1 1 2 1 | 45 24 1 4 | 200 189 | 42688 | -0.040585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.196294 Printed all double excitations greater than 0.038321 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no.126 Start vector guessed from diagonal ... selected element no.127 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1567905817 4.2664887588 2 0.3581831341 9.7466588795 3 0.5621317969 15.2963843012 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.370804771476500 @@ 2 2 -124.169412219064000 @@ 2 3 -123.965463556298147 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6907 % Double Excitation Contribution (+/-): 0.0623 % / 0.2470 % ||T1||/||T2|| : 17.9540 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.792621 | | 2 1 | 2 5 | 126 | | 0.590517 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.015744 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.012216 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | -0.011352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.199690 Printed all double excitations greater than 0.011122 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3793 % Double Excitation Contribution (+/-): 0.0878 % / 0.5329 % ||T1||/||T2|| : 12.6534 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | -0.597412 | | 2 1 | 2 5 | 126 | | 0.772513 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.028683 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.019932 | | 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.016873 | | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.018956 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.017753 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.016691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.199378 Printed all double excitations greater than 0.015757 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3960 % Double Excitation Contribution (+/-): 0.1025 % / 0.5015 % ||T1||/||T2|| : 12.8282 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 5 | 127 | | 0.979452 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 40 24 1 4 | 195 189 | (-) 42683 | 0.027632 | | 1 1 2 1 | 41 24 1 4 | 196 189 | (-) 42684 | -0.022577 | | 1 1 2 1 | 42 24 1 4 | 197 189 | (-) 42685 | -0.017338 | | 1 1 2 1 | 44 24 1 4 | 199 189 | (-) 42687 | -0.017019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.199395 Printed all double excitations greater than 0.015543 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no.126 Start vector guessed from diagonal ... selected element no.127 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2575108588 7.0072269164 2 0.3810677200 10.3693801400 3 0.5696405915 15.5007089973 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.270084494390389 @@ 3 2 -124.146527633127207 @@ 3 3 -123.957954761650669 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9803 % Double Excitation Contribution : 3.0197 % ||T1||/||T2|| : 5.6671 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.920127 | | 3 1 | 2 5 | 126 | | 0.330689 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.065109 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.039368 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.051854 | | 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | 0.036893 | | 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | -0.036893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.196957 Printed all double excitations greater than 0.034754 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0677 % Double Excitation Contribution : 2.9323 % ||T1||/||T2|| : 5.7536 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | -0.334715 | | 3 1 | 2 5 | 126 | | 0.901790 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.079035 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.071446 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.041163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.197046 Printed all double excitations greater than 0.034248 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3287 % Double Excitation Contribution : 3.6713 % ||T1||/||T2|| : 5.1223 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 5 | 127 | | 0.966921 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.039490 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.060969 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.039840 | | 1 1 3 1 | 24 24 1 4 | 195 189 | 42683 | -0.064907 | | 1 1 3 1 | 25 24 1 4 | 196 189 | 42684 | 0.058543 | | 1 1 3 1 | 28 24 1 4 | 199 189 | 42687 | 0.046682 | | 1 1 3 1 | 29 24 1 4 | 200 189 | 42688 | -0.040585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.196294 Printed all double excitations greater than 0.038321 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no.126 Start vector guessed from diagonal ... selected element no.127 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1567905817 4.2664887588 2 0.3581831341 9.7466588796 3 0.5621317969 15.2963843012 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.370804771476500 @@ 3 2 -124.169412219063830 @@ 3 3 -123.965463556298118 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6907 % Double Excitation Contribution (+/-): 0.0623 % / 0.2470 % ||T1||/||T2|| : 17.9540 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.792621 | | 3 1 | 2 5 | 126 | | 0.590517 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.015744 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.012216 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | -0.011352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.199690 Printed all double excitations greater than 0.011122 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3793 % Double Excitation Contribution (+/-): 0.0878 % / 0.5329 % ||T1||/||T2|| : 12.6534 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | -0.597412 | | 3 1 | 2 5 | 126 | | 0.772513 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.028683 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.019932 | | 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.016873 | | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.018956 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.017753 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.016691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.199378 Printed all double excitations greater than 0.015757 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3960 % Double Excitation Contribution (+/-): 0.1025 % / 0.5015 % ||T1||/||T2|| : 12.8282 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 5 | 127 | | 0.979452 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 24 24 1 4 | 195 189 | (-) 42683 | 0.027632 | | 1 1 3 1 | 25 24 1 4 | 196 189 | (-) 42684 | -0.022577 | | 1 1 3 1 | 26 24 1 4 | 197 189 | (-) 42685 | -0.017338 | | 1 1 3 1 | 28 24 1 4 | 199 189 | (-) 42687 | -0.017019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.199395 Printed all double excitations greater than 0.015543 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 99072 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 65 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no. 81 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4952290581 13.4758681716 2 0.5709156355 15.5354047083 3 0.5723443277 15.5742814016 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.032366295077466 @@ 4 2 -123.956679717692225 @@ 4 3 -123.955251025458054 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7212 % Double Excitation Contribution : 4.2788 % ||T1||/||T2|| : 4.7298 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.974931 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.102433 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.052553 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.052553 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.041432 | | 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.074943 | | 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | 0.045659 | | 4 1 1 1 | 1 44 5 3 | 65 154 | 72867 | 0.059770 | | 4 1 1 1 | 3 44 5 3 | 67 154 | 72869 | 0.043477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.195674 Printed all double excitations greater than 0.041370 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1671 % Double Excitation Contribution : 4.8329 % ||T1||/||T2|| : 4.4375 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 | 112 | | 0.576329 | | 2 3 | 2 1 | 113 | | 0.354972 | | 3 2 | 1 1 | 81 | | -0.576329 | | 3 2 | 2 1 | 82 | | -0.354972 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 15 1 1 3 | 170 63 | 14182 | 0.009180 | | 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | -0.016318 | | 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | -0.013400 | | 1 2 3 1 | 43 1 1 3 | 214 63 | 14226 | 0.009180 | | 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | -0.016318 | | 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | -0.013400 | | 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | 0.016318 | | 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | 0.013400 | | 3 1 1 2 | 1 4 3 1 | 63 159 | 35771 | -0.009180 | | 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | -0.016318 | | 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | -0.013400 | | 3 1 1 2 | 1 31 3 1 | 63 186 | 41873 | 0.009180 | | 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | 0.012849 | | 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | 0.016089 | | 4 1 1 1 | 8 27 1 4 | 8 192 | 78206 | -0.010351 | | 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | -0.022086 | | 4 1 1 1 | 14 27 1 4 | 14 192 | 78212 | 0.010727 | | 4 1 1 1 | 3 27 2 4 | 19 192 | 78217 | 0.015274 | | 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | -0.011409 | | 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.011282 | | 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | 0.011427 | | 4 1 1 1 | 16 27 4 4 | 64 192 | 78262 | 0.015130 | | 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | -0.011372 | | 4 1 1 1 | 6 27 5 4 | 70 192 | 78268 | 0.010255 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.041824 | | 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | 0.031201 | | 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | -0.028029 | | 4 1 1 1 | 7 28 1 4 | 7 193 | 78347 | 0.022563 | | 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | 0.014065 | | 4 1 1 1 | 12 28 1 4 | 12 193 | 78352 | -0.010367 | | 4 1 1 1 | 16 29 4 4 | 64 194 | 78546 | -0.012259 | | 4 1 1 1 | 8 29 5 4 | 72 194 | 78554 | 0.009019 | | 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | 0.022575 | | 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | 0.023162 | | 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | -0.015495 | | 4 1 1 1 | 13 30 2 4 | 29 195 | 78653 | 0.014736 | | 4 1 1 1 | 14 30 2 4 | 30 195 | 78654 | 0.009024 | | 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | 0.023270 | | 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | 0.023162 | | 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | -0.013952 | | 4 1 1 1 | 12 30 4 4 | 60 195 | 78684 | 0.012683 | | 4 1 1 1 | 13 30 4 4 | 61 195 | 78685 | 0.008883 | | 4 1 1 1 | 2 45 3 5 | 34 265 | 88598 | 0.012271 | | 4 1 1 1 | 9 45 3 5 | 41 265 | 88605 | 0.012473 | | 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | -0.011427 | | 4 1 1 1 | 3 46 1 5 | 3 266 | 88709 | -0.015130 | | 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | 0.011372 | | 4 1 1 1 | 9 46 1 5 | 9 266 | 88715 | -0.010255 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.041824 | | 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | -0.031201 | | 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | 0.028029 | | 4 1 1 1 | 9 46 4 5 | 57 266 | 88763 | -0.022563 | | 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | -0.014065 | | 4 1 1 1 | 14 46 4 5 | 62 266 | 88768 | 0.010367 | | 4 1 1 1 | 3 48 1 5 | 3 268 | 88993 | 0.012259 | | 4 1 1 1 | 11 48 1 5 | 11 268 | 89001 | -0.009019 | | 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | 0.016003 | | 4 1 1 1 | 5 48 4 5 | 53 268 | 89043 | -0.010447 | | 4 1 1 1 | 7 48 4 5 | 55 268 | 89045 | -0.012442 | | 4 1 1 1 | 10 48 4 5 | 58 268 | 89048 | 0.008894 | | 3 1 2 1 | 15 26 1 4 | 95 191 | 78151 | -0.012271 | | 3 1 2 1 | 22 26 1 4 | 102 191 | 78158 | -0.012473 | | 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | -0.012849 | | 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | -0.016089 | | 3 1 2 1 | 9 45 1 5 | 89 265 | 88653 | 0.010351 | | 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | 0.022086 | | 3 1 2 1 | 15 45 1 5 | 95 265 | 88659 | -0.010727 | | 3 1 2 1 | 20 45 1 5 | 100 265 | 88664 | -0.015274 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.041824 | | 3 1 2 1 | 5 46 1 5 | 85 266 | 88791 | -0.031896 | | 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | 0.030932 | | 3 1 2 1 | 8 46 1 5 | 88 266 | 88794 | -0.026036 | | 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | -0.014822 | | 3 1 2 1 | 13 46 1 5 | 93 266 | 88799 | 0.012094 | | 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.023270 | | 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | -0.023162 | | 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | 0.013952 | | 3 1 2 1 | 30 48 1 5 | 110 268 | 89100 | -0.012683 | | 3 1 2 1 | 31 48 1 5 | 111 268 | 89101 | -0.008883 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.041824 | | 2 1 3 1 | 4 27 1 4 | 115 192 | 78313 | 0.031896 | | 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | -0.030932 | | 2 1 3 1 | 7 27 1 4 | 118 192 | 78316 | 0.026036 | | 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | 0.014822 | | 2 1 3 1 | 12 27 1 4 | 123 192 | 78321 | -0.012094 | | 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | -0.016003 | | 2 1 3 1 | 3 29 1 4 | 114 194 | 78596 | 0.010447 | | 2 1 3 1 | 5 29 1 4 | 116 194 | 78598 | 0.012442 | | 2 1 3 1 | 8 29 1 4 | 119 194 | 78601 | -0.008894 | | 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | 0.011409 | | 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.011282 | | 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.022575 | | 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | -0.023162 | | 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | 0.015495 | | 2 1 3 1 | 30 48 1 5 | 141 268 | 89131 | -0.014736 | | 2 1 3 1 | 31 48 1 5 | 142 268 | 89132 | -0.009024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.195107 Printed all double excitations greater than 0.008794 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6491 % Double Excitation Contribution : 5.3509 % ||T1||/||T2|| : 4.2058 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 | 112 | | 0.577495 | | 2 3 | 2 1 | 113 | | 0.351781 | | 3 2 | 1 1 | 81 | | 0.577495 | | 3 2 | 2 1 | 82 | | 0.351781 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.048394 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.048394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.194576 Printed all double excitations greater than 0.046264 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 198002 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 65 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no. 81 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4832475639 13.1498351294 2 0.5578063940 15.1786841029 3 0.5701038849 15.5133158505 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.044347789278305 @@ 4 2 -123.969788959127499 @@ 4 3 -123.957491468306060 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4866 % Double Excitation Contribution (+/-): 0.0815 % / 0.4318 % ||T1||/||T2|| : 13.9209 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.979519 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.027720 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.020440 | | 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.017707 | | 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | -0.017754 | | 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | 0.015652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.199486 Printed all double excitations greater than 0.014330 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4935 % Double Excitation Contribution (+/-): 0.3962 % / 1.1103 % ||T1||/||T2|| : 8.0858 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 | 112 | | 0.568982 | | 2 3 | 2 1 | 113 | | 0.365470 | | 3 2 | 1 1 | 81 | | 0.568982 | | 3 2 | 2 1 | 82 | | 0.365470 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.005058 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.005058 | | 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | 0.006108 | | 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | 0.005674 | | 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.009275 | | 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | -0.007592 | | 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.009275 | | 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | 0.007592 | | 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | 0.006108 | | 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | 0.005674 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | -0.005837 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | 0.006217 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | -0.006679 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.007793 | | 4 1 1 1 | 8 27 1 4 | 8 192 | (-) 78206 | -0.005013 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.009916 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.010748 | | 4 1 1 1 | 14 27 1 4 | 14 192 | (+) 78212 | -0.005098 | | 4 1 1 1 | 14 27 1 4 | 14 192 | (-) 78212 | 0.005231 | | 4 1 1 1 | 3 27 2 4 | 19 192 | (+) 78217 | -0.006942 | | 4 1 1 1 | 3 27 2 4 | 19 192 | (-) 78217 | 0.007449 | | 4 1 1 1 | 11 27 4 4 | 59 192 | (+) 78257 | 0.005322 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.005543 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | -0.005277 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | -0.008586 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | 0.005317 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | 0.005529 | | 4 1 1 1 | 16 27 4 4 | 64 192 | (+) 78262 | -0.007369 | | 4 1 1 1 | 16 27 4 4 | 64 192 | (-) 78262 | 0.007161 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | 0.006880 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | -0.005501 | | 4 1 1 1 | 6 27 5 4 | 70 192 | (-) 78268 | 0.004983 | | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.017222 | | 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | 0.013489 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | 0.011902 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | -0.013174 | | 4 1 1 1 | 7 28 1 4 | 7 193 | (+) 78347 | -0.009733 | | 4 1 1 1 | 7 28 1 4 | 7 193 | (-) 78347 | 0.010752 | | 4 1 1 1 | 8 28 1 4 | 8 193 | (+) 78348 | -0.007930 | | 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | 0.006769 | | 4 1 1 1 | 12 28 1 4 | 12 193 | (-) 78352 | -0.005022 | | 4 1 1 1 | 16 29 4 4 | 64 194 | (+) 78546 | 0.005096 | | 4 1 1 1 | 16 29 4 4 | 64 194 | (-) 78546 | -0.006239 | | 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.010743 | | 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | 0.010473 | | 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | -0.007876 | | 4 1 1 1 | 13 30 2 4 | 29 195 | (-) 78653 | 0.007320 | | 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.009598 | | 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | 0.010461 | | 4 1 1 1 | 10 30 4 4 | 58 195 | (+) 78682 | 0.005967 | | 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | -0.006784 | | 4 1 1 1 | 12 30 4 4 | 60 195 | (-) 78684 | 0.006285 | | 4 1 1 1 | 13 30 4 4 | 61 195 | (+) 78685 | -0.005462 | | 4 1 1 1 | 2 45 3 5 | 34 265 | (+) 88598 | 0.005352 | | 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | -0.005974 | | 4 1 1 1 | 9 45 3 5 | 41 265 | (-) 88605 | -0.006097 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | 0.005529 | | 4 1 1 1 | 3 46 1 5 | 3 266 | (+) 88709 | -0.007369 | | 4 1 1 1 | 3 46 1 5 | 3 266 | (-) 88709 | 0.007161 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | 0.006880 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | -0.005501 | | 4 1 1 1 | 9 46 1 5 | 9 266 | (-) 88715 | 0.004983 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.017222 | | 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | 0.013489 | | 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | -0.013174 | | 4 1 1 1 | 9 46 4 5 | 57 266 | (-) 88763 | 0.010752 | | 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | 0.006769 | | 4 1 1 1 | 14 46 4 5 | 62 266 | (-) 88768 | -0.005022 | | 4 1 1 1 | 3 48 1 5 | 3 268 | (+) 88993 | 0.005096 | | 4 1 1 1 | 3 48 1 5 | 3 268 | (-) 88993 | -0.006239 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | 0.007407 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | -0.007924 | | 4 1 1 1 | 5 48 4 5 | 53 268 | (+) 89043 | -0.007515 | | 4 1 1 1 | 5 48 4 5 | 53 268 | (-) 89043 | 0.005121 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | -0.005621 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | 0.006221 | | 4 1 1 1 | 10 48 4 5 | 58 268 | (+) 89048 | 0.006404 | | 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | -0.011902 | | 4 1 1 1 | 2 51 2 5 | 18 271 | (+) 89434 | -0.005967 | | 3 1 2 1 | 15 26 1 4 | 95 191 | (+) 78151 | 0.005352 | | 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | -0.005974 | | 3 1 2 1 | 22 26 1 4 | 102 191 | (-) 78158 | -0.006097 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | -0.005837 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | 0.006217 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | -0.006679 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.007793 | | 3 1 2 1 | 9 45 1 5 | 89 265 | (-) 88653 | -0.005013 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | 0.009916 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.010748 | | 3 1 2 1 | 15 45 1 5 | 95 265 | (+) 88659 | -0.005098 | | 3 1 2 1 | 15 45 1 5 | 95 265 | (-) 88659 | 0.005231 | | 3 1 2 1 | 20 45 1 5 | 100 265 | (+) 88664 | -0.006942 | | 3 1 2 1 | 20 45 1 5 | 100 265 | (-) 88664 | 0.007449 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.019676 | | 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | 0.014906 | | 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | -0.015026 | | 3 1 2 1 | 8 46 1 5 | 88 266 | (-) 88794 | 0.012852 | | 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | 0.007426 | | 3 1 2 1 | 13 46 1 5 | 93 266 | (-) 88799 | -0.005928 | | 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.009598 | | 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | 0.010461 | | 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | -0.006784 | | 3 1 2 1 | 30 48 1 5 | 110 268 | (-) 89100 | 0.006285 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.019676 | | 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | 0.014906 | | 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | -0.015026 | | 2 1 3 1 | 7 27 1 4 | 118 192 | (-) 78316 | 0.012852 | | 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | 0.007426 | | 2 1 3 1 | 12 27 1 4 | 123 192 | (-) 78321 | -0.005928 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | 0.007407 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | -0.007924 | | 2 1 3 1 | 3 29 1 4 | 114 194 | (+) 78596 | -0.007515 | | 2 1 3 1 | 3 29 1 4 | 114 194 | (-) 78596 | 0.005121 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | -0.005621 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | 0.006221 | | 2 1 3 1 | 8 29 1 4 | 119 194 | (+) 78601 | 0.006404 | | 2 1 3 1 | 29 45 1 5 | 140 265 | (+) 88704 | 0.005322 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | 0.005543 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | -0.005277 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | -0.008586 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | 0.005317 | | 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.010743 | | 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | 0.010473 | | 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | -0.007876 | | 2 1 3 1 | 30 48 1 5 | 141 268 | (-) 89131 | 0.007320 | | 2 1 3 1 | 12 55 1 5 | 123 275 | (+) 90107 | 0.009733 | | 4 2 1 2 | 2 3 3 1 | 34 278 | (+) 90444 | 0.007930 | | 4 2 1 2 | 3 3 3 1 | 35 278 | (+) 90445 | 0.005462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.198488 Printed all double excitations greater than 0.004910 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2560 % Double Excitation Contribution (+/-): 0.4396 % / 1.3044 % ||T1||/||T2|| : 7.5061 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 | 112 | | -0.586174 | | 2 3 | 2 1 | 113 | | -0.359619 | | 3 2 | 1 1 | 81 | | 0.586174 | | 3 2 | 2 1 | 82 | | 0.359619 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.015814 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.010885 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.010885 | | 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | -0.007076 | | 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | 0.006728 | | 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | 0.005962 | | 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | 0.006728 | | 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | 0.005962 | | 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.006728 | | 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | 0.005962 | | 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | -0.006728 | | 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | -0.005962 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | -0.006122 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | 0.006532 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | -0.007031 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.008180 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.010378 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.011226 | | 4 1 1 1 | 14 27 1 4 | 14 192 | (+) 78212 | -0.005301 | | 4 1 1 1 | 14 27 1 4 | 14 192 | (-) 78212 | 0.005451 | | 4 1 1 1 | 3 27 2 4 | 19 192 | (+) 78217 | -0.007241 | | 4 1 1 1 | 3 27 2 4 | 19 192 | (-) 78217 | 0.007763 | | 4 1 1 1 | 11 27 4 4 | 59 192 | (+) 78257 | 0.005676 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.006029 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | -0.005803 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | -0.009099 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | 0.005724 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | 0.005799 | | 4 1 1 1 | 16 27 4 4 | 64 192 | (+) 78262 | -0.007910 | | 4 1 1 1 | 16 27 4 4 | 64 192 | (-) 78262 | 0.007696 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | 0.007197 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | -0.005778 | | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.018712 | | 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | 0.014731 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | 0.013103 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | -0.013809 | | 4 1 1 1 | 7 28 1 4 | 7 193 | (+) 78347 | -0.010416 | | 4 1 1 1 | 7 28 1 4 | 7 193 | (-) 78347 | 0.011063 | | 4 1 1 1 | 8 28 1 4 | 8 193 | (+) 78348 | -0.008680 | | 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | 0.006852 | | 4 1 1 1 | 16 29 4 4 | 64 194 | (-) 78546 | -0.006205 | | 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.012900 | | 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | 0.011719 | | 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | -0.008136 | | 4 1 1 1 | 13 30 2 4 | 29 195 | (-) 78653 | 0.007434 | | 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.010305 | | 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | 0.011751 | | 4 1 1 1 | 10 30 4 4 | 58 195 | (+) 78682 | 0.006297 | | 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | -0.006762 | | 4 1 1 1 | 12 30 4 4 | 60 195 | (-) 78684 | 0.006441 | | 4 1 1 1 | 13 30 4 4 | 61 195 | (+) 78685 | -0.005890 | | 4 1 1 1 | 2 45 3 5 | 34 265 | (+) 88598 | -0.005584 | | 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | 0.006238 | | 4 1 1 1 | 9 45 3 5 | 41 265 | (-) 88605 | 0.006339 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | -0.005799 | | 4 1 1 1 | 3 46 1 5 | 3 266 | (+) 88709 | 0.007910 | | 4 1 1 1 | 3 46 1 5 | 3 266 | (-) 88709 | -0.007696 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | -0.007197 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | 0.005778 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.018712 | | 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | -0.014731 | | 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.013809 | | 4 1 1 1 | 9 46 4 5 | 57 266 | (-) 88763 | -0.011063 | | 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | -0.006852 | | 4 1 1 1 | 3 48 1 5 | 3 268 | (-) 88993 | 0.006205 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | -0.007579 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | 0.008118 | | 4 1 1 1 | 5 48 4 5 | 53 268 | (+) 89043 | 0.007636 | | 4 1 1 1 | 5 48 4 5 | 53 268 | (-) 89043 | -0.005294 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | 0.005646 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | -0.006309 | | 4 1 1 1 | 10 48 4 5 | 58 268 | (+) 89048 | -0.006460 | | 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.013103 | | 4 1 1 1 | 2 51 2 5 | 18 271 | (+) 89434 | 0.006297 | | 3 1 2 1 | 15 26 1 4 | 95 191 | (+) 78151 | 0.005584 | | 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | -0.006238 | | 3 1 2 1 | 22 26 1 4 | 102 191 | (-) 78158 | -0.006339 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | 0.006122 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | -0.006532 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | 0.007031 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | -0.008180 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | -0.010378 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | 0.011226 | | 3 1 2 1 | 15 45 1 5 | 95 265 | (+) 88659 | 0.005301 | | 3 1 2 1 | 15 45 1 5 | 95 265 | (-) 88659 | -0.005451 | | 3 1 2 1 | 20 45 1 5 | 100 265 | (+) 88664 | 0.007241 | | 3 1 2 1 | 20 45 1 5 | 100 265 | (-) 88664 | -0.007763 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.023794 | | 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | -0.017326 | | 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.016166 | | 3 1 2 1 | 8 46 1 5 | 88 266 | (-) 88794 | -0.013641 | | 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | -0.007829 | | 3 1 2 1 | 13 46 1 5 | 93 266 | (-) 88799 | 0.006203 | | 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | -0.010305 | | 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | -0.011751 | | 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | 0.006762 | | 3 1 2 1 | 30 48 1 5 | 110 268 | (-) 89100 | -0.006441 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.023794 | | 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | 0.017326 | | 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | -0.016166 | | 2 1 3 1 | 7 27 1 4 | 118 192 | (-) 78316 | 0.013641 | | 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | 0.007829 | | 2 1 3 1 | 12 27 1 4 | 123 192 | (-) 78321 | -0.006203 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | 0.007579 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | -0.008118 | | 2 1 3 1 | 3 29 1 4 | 114 194 | (+) 78596 | -0.007636 | | 2 1 3 1 | 3 29 1 4 | 114 194 | (-) 78596 | 0.005294 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | -0.005646 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | 0.006309 | | 2 1 3 1 | 8 29 1 4 | 119 194 | (+) 78601 | 0.006460 | | 2 1 3 1 | 29 45 1 5 | 140 265 | (+) 88704 | -0.005676 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | -0.006029 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | 0.005803 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.009099 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.005724 | | 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | -0.012900 | | 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | -0.011719 | | 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.008136 | | 2 1 3 1 | 30 48 1 5 | 141 268 | (-) 89131 | -0.007434 | | 2 1 3 1 | 12 55 1 5 | 123 275 | (+) 90107 | -0.010416 | | 4 2 1 2 | 2 3 3 1 | 34 278 | (+) 90444 | -0.008680 | | 4 2 1 2 | 3 3 3 1 | 35 278 | (+) 90445 | -0.005890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.198248 Printed all double excitations greater than 0.005282 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 337 Number of t2 amplitudes : 118408 Total number of amplitudes in ccsd : 118745 Iter. 1: Coupled cluster RSTAR energy : -124.5275953531649122 Iter. 1: Coupled cluster CCSD energy : -124.5280814450799909 Iter. 2: Coupled cluster CCSD energy : -124.5356257351433555 Iter. 3: Coupled cluster CCSD energy : -124.5359866411314300 Iter. 4: Coupled cluster CCSD energy : -124.5356173091867760 Iter. 5: Coupled cluster CCSD energy : -124.5356536427140810 Iter. 6: Coupled cluster CCSD energy : -124.5356490572033863 Iter. 7: Coupled cluster CCSD energy : -124.5356486957246034 Iter. 8: Coupled cluster CCSD energy : -124.5356487706489901 Iter. 9: Coupled cluster CCSD energy : -124.5356489074602280 Iter. 10: Coupled cluster CCSD energy : -124.5356488819892888 Iter. 11: Coupled cluster CCSD energy : -124.5356488929121213 Iter. 12: Coupled cluster CCSD energy : -124.5356488923972194 CCSD energy converged to within 0.10D-07 is -124.535648892397 Final 2-norm of the CC vector function: 1.69494491D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1083166601 Total RSTAR energy: -124.5275953532 Total CCSD energy: -124.5356488924 +--------------------------------------------+ ! 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: 118745 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 0.3087521452 8.4015732499 2 0.3504776575 9.5369821966 3 0.5050304803 13.7425784382 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.226896747151812 @@ 1 2 -124.185171234848639 @@ 1 3 -124.030618412059454 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5096 % Double Excitation Contribution : 4.4904 % ||T1||/||T2|| : 4.6119 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.946930 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.091822 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.045980 | | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.069281 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | 0.066612 | | 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | -0.049563 | | 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.045492 | | 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.045492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.195458 Printed all double excitations greater than 0.042381 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0515 % Double Excitation Contribution : 4.9485 % ||T1||/||T2|| : 4.3827 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | -0.201286 | | 1 1 | 2 5 | 222 | | 0.944958 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.091590 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.089073 | | 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | 0.057537 | | 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | -0.064423 | | 1 1 1 1 | 8 2 5 5 | 228 222 | 26100 | -0.046748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.194989 Printed all double excitations greater than 0.044490 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2561 % Double Excitation Contribution : 10.7439 % ||T1||/||T2|| : 2.8823 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 223 | | 0.928110 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | 0.080061 | | 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | 0.111435 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.146492 | | 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | 0.111435 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.146492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.188951 Printed all double excitations greater than 0.065556 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 237153 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 0.2807670700 7.6400606163 2 0.3224322951 8.7738290636 3 0.4731136433 12.8740771218 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.254881822359394 @@ 1 2 -124.213216597299294 @@ 1 3 -124.062535249135578 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1223 % Double Excitation Contribution (+/-): 0.1258 % / 0.7519 % ||T1||/||T2|| : 10.6270 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.948599 | | 1 1 | 3 5 | 223 | | -0.221896 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.028348 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.025938 | | 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | 0.023317 | | 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.027078 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.020894 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.020894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.199120 Printed all double excitations greater than 0.018737 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1968 % Double Excitation Contribution (+/-): 0.0630 % / 0.7402 % ||T1||/||T2|| : 11.1130 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.968198 | | 1 1 | 6 5 | 226 | | -0.200238 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.040206 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.026169 | | 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | 0.022485 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | -0.025626 | | 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | -0.021431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.199195 Printed all double excitations greater than 0.017924 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8998 % Double Excitation Contribution (+/-): 0.1373 % / 0.9629 % ||T1||/||T2|| : 9.4811 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.240091 | | 1 1 | 3 5 | 223 | | 0.930483 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.050611 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.022852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.198897 Printed all double excitations greater than 0.020978 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 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 0.2568842250 6.9901753441 2 0.3811117225 10.3705775088 3 0.5599700663 15.2375606203 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.278764667393574 @@ 2 2 -124.154537169861356 @@ 2 3 -123.975678826094139 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8821 % Double Excitation Contribution : 5.1179 % ||T1||/||T2|| : 4.3057 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.908567 | | 2 1 | 2 5 | 126 | | 0.331169 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.084870 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.045443 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.075437 | | 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | 0.046609 | | 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | -0.053883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.194815 Printed all double excitations greater than 0.045246 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4839 % Double Excitation Contribution : 5.5161 % ||T1||/||T2|| : 4.1387 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | -0.327166 | | 2 1 | 2 5 | 126 | | 0.888163 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.048096 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.093450 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.113344 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.065766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.194406 Printed all double excitations greater than 0.046973 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.1708 % Double Excitation Contribution : 15.8292 % ||T1||/||T2|| : 2.3060 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 5 | 127 | | 0.895337 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.086590 | | 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.191030 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.105482 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.195706 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.087144 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.091000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.183489 Printed all double excitations greater than 0.079572 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 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 0.1603191701 4.3625065349 2 0.3592758426 9.7763929901 3 0.5612744588 15.2730549470 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.375329722255714 @@ 2 2 -124.176373049807736 @@ 2 3 -123.974374433548064 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4839 % Double Excitation Contribution (+/-): 0.0658 % / 0.4503 % ||T1||/||T2|| : 13.8843 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.792606 | | 2 1 | 2 5 | 126 | | 0.588806 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.023609 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.016256 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.015410 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | -0.016456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.199483 Printed all double excitations greater than 0.014368 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9024 % Double Excitation Contribution (+/-): 0.0973 % / 1.0002 % ||T1||/||T2|| : 9.4927 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | -0.593554 | | 2 1 | 2 5 | 126 | | 0.772306 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.021468 | | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.042861 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.027736 | | 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.027974 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.021036 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.022451 | | 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | -0.022909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.198899 Printed all double excitations greater than 0.020953 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5025 % Double Excitation Contribution (+/-): 0.1142 % / 1.3833 % ||T1||/||T2|| : 8.1105 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 5 | 127 | | 0.978020 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.032649 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.030030 | | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.026170 | | 1 1 2 1 | 40 24 1 4 | 195 189 | (-) 42683 | 0.039528 | | 1 1 2 1 | 41 24 1 4 | 196 189 | (-) 42684 | -0.032981 | | 1 1 2 1 | 42 24 1 4 | 197 189 | (-) 42685 | -0.027317 | | 1 1 2 1 | 44 24 1 4 | 199 189 | (-) 42687 | -0.026779 | | 1 1 2 1 | 47 24 1 4 | 202 189 | (-) 42690 | 0.025072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.198497 Printed all double excitations greater than 0.024474 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 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 0.2568842250 6.9901753441 2 0.3811117225 10.3705775088 3 0.5599700663 15.2375606202 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.278764667393560 @@ 3 2 -124.154537169861172 @@ 3 3 -123.975678826094182 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8821 % Double Excitation Contribution : 5.1179 % ||T1||/||T2|| : 4.3057 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.908567 | | 3 1 | 2 5 | 126 | | 0.331169 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.084870 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.045443 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.075437 | | 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | 0.046609 | | 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | -0.053883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.194815 Printed all double excitations greater than 0.045246 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4839 % Double Excitation Contribution : 5.5161 % ||T1||/||T2|| : 4.1387 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | -0.327166 | | 3 1 | 2 5 | 126 | | 0.888163 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.048096 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.093450 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.113344 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.065766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.194406 Printed all double excitations greater than 0.046973 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.1708 % Double Excitation Contribution : 15.8292 % ||T1||/||T2|| : 2.3060 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 5 | 127 | | 0.895337 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.086590 | | 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.191030 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.105482 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.195706 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.087144 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.091000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.183489 Printed all double excitations greater than 0.079572 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 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 0.1603191701 4.3625065349 2 0.3592758426 9.7763929901 3 0.5612744588 15.2730549470 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.375329722255699 @@ 3 2 -124.176373049807580 @@ 3 3 -123.974374433548121 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4839 % Double Excitation Contribution (+/-): 0.0658 % / 0.4503 % ||T1||/||T2|| : 13.8843 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.792606 | | 3 1 | 2 5 | 126 | | 0.588806 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.023609 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.016256 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.015410 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | -0.016456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.199483 Printed all double excitations greater than 0.014368 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9024 % Double Excitation Contribution (+/-): 0.0973 % / 1.0002 % ||T1||/||T2|| : 9.4927 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | -0.593554 | | 3 1 | 2 5 | 126 | | 0.772306 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.021468 | | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.042861 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.027736 | | 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.027974 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.021036 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.022451 | | 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | -0.022909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.198899 Printed all double excitations greater than 0.020953 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5025 % Double Excitation Contribution (+/-): 0.1142 % / 1.3833 % ||T1||/||T2|| : 8.1105 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 5 | 127 | | 0.978020 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.032649 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.030030 | | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.026170 | | 1 1 3 1 | 24 24 1 4 | 195 189 | (-) 42683 | 0.039528 | | 1 1 3 1 | 25 24 1 4 | 196 189 | (-) 42684 | -0.032981 | | 1 1 3 1 | 26 24 1 4 | 197 189 | (-) 42685 | -0.027317 | | 1 1 3 1 | 28 24 1 4 | 199 189 | (-) 42687 | -0.026779 | | 1 1 3 1 | 31 24 1 4 | 202 189 | (-) 42690 | 0.025072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.198497 Printed all double excitations greater than 0.024474 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 99072 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 0.4566919716 12.4272207051 2 0.5478903495 14.9088548061 3 0.5737430648 15.6123429732 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.078956920785430 @@ 4 2 -123.987758542862750 @@ 4 3 -123.961905827629394 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 55.5530 % Double Excitation Contribution : 44.4470 % ||T1||/||T2|| : 1.1180 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.724765 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.402030 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.320107 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.320107 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.212703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.149068 Printed all double excitations greater than 0.133337 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.5738 % Double Excitation Contribution : 34.4262 % ||T1||/||T2|| : 1.3801 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 | 112 | | 0.319184 | | 2 3 | 2 1 | 113 | | 0.192821 | | 3 2 | 1 1 | 81 | | 0.319184 | | 3 2 | 2 1 | 82 | | 0.192821 | | 4 1 | 1 5 | 65 | | 0.605515 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.342912 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.266755 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.266755 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.135914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.161955 Printed all double excitations greater than 0.117348 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9445 % Double Excitation Contribution : 6.0555 % ||T1||/||T2|| : 3.9388 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 | 112 | | 0.565531 | | 2 3 | 2 1 | 113 | | 0.359553 | | 3 2 | 1 1 | 81 | | -0.565531 | | 3 2 | 2 1 | 82 | | -0.359553 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.054388 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.054388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.193850 Printed all double excitations greater than 0.049216 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 198002 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 0.4830156596 13.1435246938 2 0.4884200947 13.2905868531 3 0.5586374536 15.2012983841 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.052633232761750 @@ 4 2 -124.047228797683147 @@ 4 3 -123.977011438794236 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8836 % Double Excitation Contribution (+/-): 0.0948 % / 1.0216 % ||T1||/||T2|| : 9.4113 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.979050 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.022916 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.022916 | | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.041693 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.030621 | | 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.030697 | | 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | -0.027380 | | 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | 0.027088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.198880 Printed all double excitations greater than 0.021132 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.2772 % Double Excitation Contribution (+/-): 0.5388 % / 72.1839 % ||T1||/||T2|| : 0.6124 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 | 112 | | -0.303713 | | 2 3 | 2 1 | 113 | | -0.199487 | | 3 2 | 1 1 | 81 | | 0.303713 | | 3 2 | 2 1 | 82 | | 0.199487 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.513967 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.414394 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.414394 | | 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | -0.271294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.104455 Printed all double excitations greater than 0.170555 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2013 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1443 % Double Excitation Contribution (+/-): 0.3672 % / 1.4885 % ||T1||/||T2|| : 7.2724 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 | 112 | | 0.562957 | | 2 3 | 2 1 | 113 | | 0.371810 | | 3 2 | 1 1 | 81 | | 0.562957 | | 3 2 | 2 1 | 82 | | 0.371810 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.028596 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.028596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.198136 Printed all double excitations greater than 0.027245 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 337 Number of t2 amplitudes : 118408 Total number of amplitudes in ccsd : 118745 Iter. 1: Coupled cluster RSTAR energy : -124.5356488923972194 Iter. 1: Coupled cluster CC3 energy : -124.5477220691939095 Iter. 2: Coupled cluster CC3 energy : -124.5475338168703985 Iter. 3: Coupled cluster CC3 energy : -124.5479867448674725 Iter. 4: Coupled cluster CC3 energy : -124.5480986486213197 Iter. 5: Coupled cluster CC3 energy : -124.5480800847000467 Iter. 6: Coupled cluster CC3 energy : -124.5480810932771334 Iter. 7: Coupled cluster CC3 energy : -124.5480816864737790 Iter. 8: Coupled cluster CC3 energy : -124.5480815018523373 Iter. 9: Coupled cluster CC3 energy : -124.5480815203453631 Iter. 10: Coupled cluster CC3 energy : -124.5480815160646131 CC3 energy converged to within 0.10D-07 is -124.548081516065 Final 2-norm of the CC vector function: 3.68192085D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1083166601 Total RSTAR energy: -124.5356488924 Total CC3 energy: -124.5480815161 +--------------------------------------------+ ! 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: 118745 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= 0.505030 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3035772305 8.2607566564 2 0.3476584697 9.4602681935 3 0.4925636996 13.4033400770 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.244504285568624 @@ 1 2 -124.200423046342635 @@ 1 3 -124.055517816489470 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6005 % Double Excitation Contribution : 5.3995 % ||T1||/||T2|| : 4.1857 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.941165 | | 1 1 | 2 5 | 222 | | 0.197263 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.101795 | | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.071137 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | 0.073618 | | 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | -0.049410 | | 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.055875 | | 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.055875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.194526 Printed all double excitations greater than 0.046474 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2656 % Double Excitation Contribution : 5.7344 % ||T1||/||T2|| : 4.0544 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | -0.196709 | | 1 1 | 2 5 | 222 | | 0.941847 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.096957 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.092062 | | 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | 0.059490 | | 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | -0.065975 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.048917 | | 2 2 1 1 | 2 2 5 5 | 126 126 | 64954 | -0.048846 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.048917 | | 3 3 1 1 | 2 2 5 5 | 126 126 | 90605 | -0.048846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.194181 Printed all double excitations greater than 0.047893 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 61.0320 % Double Excitation Contribution : 38.9680 % ||T1||/||T2|| : 1.2515 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 223 | | 0.758724 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | 0.242509 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.329688 | | 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | 0.242509 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.329688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.156246 Printed all double excitations greater than 0.124849 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= 0.492564 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.303617 8.261849 2 0.347675 9.460715 3 0.492645 13.405559 Converged root to diff. -0.000082 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.055436287263404 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6046 % Double Excitation Contribution : 5.3954 % ||T1||/||T2|| : 4.1874 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.941192 | | 1 1 | 2 5 | 222 | | 0.197218 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.101734 | | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.071136 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | 0.073586 | | 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | -0.049417 | | 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.055837 | | 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.055837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.194530 Printed all double excitations greater than 0.046456 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2666 % Double Excitation Contribution : 5.7334 % ||T1||/||T2|| : 4.0548 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | -0.196730 | | 1 1 | 2 5 | 222 | | 0.941849 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.096956 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.092062 | | 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | 0.059490 | | 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | -0.065974 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.048880 | | 2 2 1 1 | 2 2 5 5 | 126 126 | 64954 | -0.048841 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.048880 | | 3 3 1 1 | 2 2 5 5 | 126 126 | 90605 | -0.048841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.194182 Printed all double excitations greater than 0.047889 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 61.1929 % Double Excitation Contribution : 38.8071 % ||T1||/||T2|| : 1.2557 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 223 | | 0.759778 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | 0.241937 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.328951 | | 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | 0.241937 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.328951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.156452 Printed all double excitations greater than 0.124591 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= 0.347675 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.304049 8.273590 2 0.347908 9.467047 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= 0.347908 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.304048 8.273576 2 0.347907 9.467039 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.200174214912948 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6572 % Double Excitation Contribution : 5.3428 % ||T1||/||T2|| : 4.2091 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.941557 | | 1 1 | 2 5 | 222 | | 0.196705 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.101112 | | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.071039 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | 0.073206 | | 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | -0.049455 | | 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.055249 | | 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.055249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.194584 Printed all double excitations greater than 0.046229 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3058 % Double Excitation Contribution : 5.6942 % ||T1||/||T2|| : 4.0696 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | -0.196912 | | 1 1 | 2 5 | 222 | | 0.942005 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.096608 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.091873 | | 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | 0.059402 | | 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | -0.065914 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.048518 | | 2 2 1 1 | 2 2 5 5 | 126 126 | 64954 | -0.048648 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.048518 | | 3 3 1 1 | 2 2 5 5 | 126 126 | 90605 | -0.048648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.194222 Printed all double excitations greater than 0.047725 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.304048 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.304171 8.276921 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.304171 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.304171 8.276914 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.243910506200294 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6713 % Double Excitation Contribution : 5.3287 % ||T1||/||T2|| : 4.2150 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.941634 | | 1 1 | 2 5 | 222 | | 0.196656 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.100928 | | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.071037 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | 0.073101 | | 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | -0.049474 | | 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.055093 | | 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.055093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.194598 Printed all double excitations greater than 0.046168 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 237153 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= 0.473114 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2766222649 7.5272747305 2 0.3206991675 8.7266682637 3 0.4694631066 12.7747409659 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.271459251189995 @@ 1 2 -124.227382348527783 @@ 1 3 -124.078618409471957 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9206 % Double Excitation Contribution (+/-): 0.1653 % / 0.9141 % ||T1||/||T2|| : 9.5731 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.950374 | | 1 1 | 3 5 | 223 | | -0.216434 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.030911 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.027747 | | 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | 0.024295 | | 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.027751 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.025673 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.025673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.198918 Printed all double excitations greater than 0.020779 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0680 % Double Excitation Contribution (+/-): 0.0798 % / 0.8522 % ||T1||/||T2|| : 10.3102 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.970176 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.042740 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.026625 | | 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | 0.024123 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | -0.026117 | | 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | -0.021569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.199066 Printed all double excitations greater than 0.019308 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6536 % Double Excitation Contribution (+/-): 0.1744 % / 1.1720 % ||T1||/||T2|| : 8.5598 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.226610 | | 1 1 | 3 5 | 223 | | 0.934341 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.055125 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.023895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.198649 Printed all double excitations greater than 0.023207 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= 0.469463 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.276629 7.527447 2 0.320702 8.726746 3 0.469468 12.774867 Converged root to diff. -0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.078613772669229 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9206 % Double Excitation Contribution (+/-): 0.1653 % / 0.9141 % ||T1||/||T2|| : 9.5731 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.950372 | | 1 1 | 3 5 | 223 | | -0.216438 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.030910 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.027746 | | 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | 0.024295 | | 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.027751 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.025673 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.025673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.198918 Printed all double excitations greater than 0.020779 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0680 % Double Excitation Contribution (+/-): 0.0798 % / 0.8522 % ||T1||/||T2|| : 10.3101 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.970174 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.042741 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.026625 | | 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | 0.024123 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | -0.026117 | | 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | -0.021569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.199066 Printed all double excitations greater than 0.019308 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6535 % Double Excitation Contribution (+/-): 0.1744 % / 1.1720 % ||T1||/||T2|| : 8.5597 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.226622 | | 1 1 | 3 5 | 223 | | 0.934339 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.055125 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.023894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.198649 Printed all double excitations greater than 0.023207 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= 0.320702 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277011 7.537843 2 0.320902 8.732201 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= 0.320902 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277010 7.537834 2 0.320902 8.732197 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.227179170408235 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9317 % Double Excitation Contribution (+/-): 0.1632 % / 0.9051 % ||T1||/||T2|| : 9.6232 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.950285 | | 1 1 | 3 5 | 223 | | -0.216729 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.030731 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.027654 | | 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | 0.024256 | | 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.027732 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.025401 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.025401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.198929 Printed all double excitations greater than 0.020672 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0745 % Double Excitation Contribution (+/-): 0.0789 % / 0.8466 % ||T1||/||T2|| : 10.3464 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.970084 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.042592 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.026612 | | 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | 0.024041 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | -0.026081 | | 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | -0.021576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.199072 Printed all double excitations greater than 0.019241 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.277010 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277113 7.540619 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.277113 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277113 7.540615 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.270969000904799 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9341 % Double Excitation Contribution (+/-): 0.1627 % / 0.9031 % ||T1||/||T2|| : 9.6343 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.950290 | | 1 1 | 3 5 | 223 | | -0.216766 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.030693 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.027618 | | 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | 0.024235 | | 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.027729 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.025354 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.025354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.198931 Printed all double excitations greater than 0.020648 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 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= 0.559970 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2540810369 6.9138967159 2 0.3781459261 10.2898740815 3 0.5496711040 14.9573115994 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.294000479153098 @@ 2 2 -124.169935590003973 @@ 2 3 -123.998410412087892 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1028 % Double Excitation Contribution : 5.8972 % ||T1||/||T2|| : 3.9947 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.907900 | | 2 1 | 2 5 | 126 | | 0.321617 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.094942 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.080094 | | 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | 0.050547 | | 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | -0.055353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.194013 Printed all double excitations greater than 0.048568 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2899 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4483 % Double Excitation Contribution : 6.5517 % ||T1||/||T2|| : 3.7767 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | -0.316296 | | 2 1 | 2 5 | 126 | | 0.886712 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.051196 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.105290 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.124279 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.068944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.193337 Printed all double excitations greater than 0.051193 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.1830 % Double Excitation Contribution : 30.8170 % ||T1||/||T2|| : 1.4983 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 5 | 127 | | 0.808833 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.209554 | | 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.244035 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.228627 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.253168 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.120295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9426 Printed all single excitations greater than 0.166353 Printed all double excitations greater than 0.111026 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= 0.549671 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254102 6.914481 2 0.378166 10.290410 3 0.549727 14.958834 Converged root to diff. -0.000056 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.998354455119426 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1037 % Double Excitation Contribution : 5.8963 % ||T1||/||T2|| : 3.9950 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.907895 | | 2 1 | 2 5 | 126 | | 0.321644 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.094915 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.080089 | | 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | 0.050535 | | 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | -0.055352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.194014 Printed all double excitations greater than 0.048565 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4483 % Double Excitation Contribution : 6.5517 % ||T1||/||T2|| : 3.7767 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | -0.316298 | | 2 1 | 2 5 | 126 | | 0.886712 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.051196 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.105277 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.124289 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.068947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.193337 Printed all double excitations greater than 0.051193 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.2582 % Double Excitation Contribution : 30.7418 % ||T1||/||T2|| : 1.5010 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 5 | 127 | | 0.809274 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.209072 | | 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.243812 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.228109 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.252891 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.120229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9426 Printed all single excitations greater than 0.166443 Printed all double excitations greater than 0.110891 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= 0.378166 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254476 6.924653 2 0.378517 10.299984 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= 0.378517 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254476 6.924636 2 0.378517 10.299968 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -124.169564631915378 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1508 % Double Excitation Contribution : 5.8492 % ||T1||/||T2|| : 4.0120 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.907997 | | 2 1 | 2 5 | 126 | | 0.322092 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.094272 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.079863 | | 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | 0.050321 | | 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | -0.055325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.194063 Printed all double excitations greater than 0.048370 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5154 % Double Excitation Contribution : 6.4846 % ||T1||/||T2|| : 3.7975 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | -0.316703 | | 2 1 | 2 5 | 126 | | 0.886902 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.051050 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.104312 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.123625 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.068809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.193407 Printed all double excitations greater than 0.050930 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.254476 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254717 6.931200 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.254717 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254717 6.931189 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -124.293365010715618 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1796 % Double Excitation Contribution : 5.8204 % ||T1||/||T2|| : 4.0225 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.908097 | | 2 1 | 2 5 | 126 | | 0.322273 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.093882 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.079724 | | 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | 0.050195 | | 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | -0.055312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.194092 Printed all double excitations greater than 0.048251 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 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= 0.561274 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1601080731 4.3567622935 2 0.3562864728 9.6950481015 3 0.5571454004 15.1606975499 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.387973442919247 @@ 2 2 -124.191795043217667 @@ 2 3 -123.990936115707370 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3876 % Double Excitation Contribution (+/-): 0.0787 % / 0.5338 % ||T1||/||T2|| : 12.7391 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.796230 | | 2 1 | 2 5 | 126 | | 0.583528 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.026574 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.016850 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.016566 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | -0.017992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.199387 Printed all double excitations greater than 0.015652 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6965 % Double Excitation Contribution (+/-): 0.1283 % / 1.1752 % ||T1||/||T2|| : 8.7015 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | -0.587754 | | 2 1 | 2 5 | 126 | | 0.775614 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.026861 | | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.047341 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.028720 | | 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.029498 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.023453 | | 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | -0.022984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.198692 Printed all double excitations greater than 0.022834 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5716 % Double Excitation Contribution (+/-): 0.1689 % / 3.2595 % ||T1||/||T2|| : 5.3073 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 5 | 127 | | 0.970469 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.077314 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.058375 | | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.073270 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.049633 | | 1 1 2 1 | 40 24 1 4 | 195 189 | (-) 42683 | 0.040118 | | 1 1 2 1 | 41 24 1 4 | 196 189 | (-) 42684 | -0.037419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.196542 Printed all double excitations greater than 0.037032 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= 0.557145 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160112 4.356874 2 0.356291 9.695178 3 0.557151 15.160838 Converged root to diff. -0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.990930947745937 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3876 % Double Excitation Contribution (+/-): 0.0787 % / 0.5338 % ||T1||/||T2|| : 12.7391 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.796226 | | 2 1 | 2 5 | 126 | | 0.583533 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.026574 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.016850 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.016566 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | -0.017992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.199387 Printed all double excitations greater than 0.015652 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6965 % Double Excitation Contribution (+/-): 0.1283 % / 1.1752 % ||T1||/||T2|| : 8.7015 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | -0.587757 | | 2 1 | 2 5 | 126 | | 0.775612 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.026861 | | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.047341 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.028720 | | 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.029498 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.023453 | | 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | -0.022984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.198692 Printed all double excitations greater than 0.022834 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5716 % Double Excitation Contribution (+/-): 0.1689 % / 3.2595 % ||T1||/||T2|| : 5.3073 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 5 | 127 | | 0.970470 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.077315 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.058375 | | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.073269 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.049634 | | 1 1 2 1 | 40 24 1 4 | 195 189 | (-) 42683 | 0.040118 | | 1 1 2 1 | 41 24 1 4 | 196 189 | (-) 42684 | -0.037418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.196542 Printed all double excitations greater than 0.037032 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= 0.356291 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160375 4.364027 2 0.356690 9.706041 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= 0.356690 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160375 4.364018 2 0.356690 9.706030 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -124.191391461455851 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3932 % Double Excitation Contribution (+/-): 0.0780 % / 0.5289 % ||T1||/||T2|| : 12.7981 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.796002 | | 2 1 | 2 5 | 126 | | 0.583875 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.026387 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.016794 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.016523 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | -0.017908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.199392 Printed all double excitations greater than 0.015580 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7117 % Double Excitation Contribution (+/-): 0.1260 % / 1.1623 % ||T1||/||T2|| : 8.7534 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | -0.588135 | | 2 1 | 2 5 | 126 | | 0.775415 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.026461 | | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.047080 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.028664 | | 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.029432 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.023365 | | 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | -0.022986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.198708 Printed all double excitations greater than 0.022701 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.160375 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160600 4.370157 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.160600 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160600 4.370152 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -124.387481380244324 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3980 % Double Excitation Contribution (+/-): 0.0774 % / 0.5246 % ||T1||/||T2|| : 12.8501 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.795883 | | 2 1 | 2 5 | 126 | | 0.584079 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.026227 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.016754 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.016483 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | -0.017842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.199397 Printed all double excitations greater than 0.015517 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 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= 0.559970 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2540810369 6.9138967159 2 0.3781459261 10.2898740815 3 0.5496711040 14.9573115994 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.294000479153127 @@ 3 2 -124.169935590004016 @@ 3 3 -123.998410412087892 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1028 % Double Excitation Contribution : 5.8972 % ||T1||/||T2|| : 3.9947 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.907900 | | 3 1 | 2 5 | 126 | | 0.321617 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.094942 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.080094 | | 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | 0.050547 | | 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | -0.055353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.194013 Printed all double excitations greater than 0.048568 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2899 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4483 % Double Excitation Contribution : 6.5517 % ||T1||/||T2|| : 3.7767 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | -0.316296 | | 3 1 | 2 5 | 126 | | 0.886712 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.051196 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.105290 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.124279 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.068944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.193337 Printed all double excitations greater than 0.051193 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.1830 % Double Excitation Contribution : 30.8170 % ||T1||/||T2|| : 1.4983 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 5 | 127 | | 0.808833 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.209554 | | 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.244035 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.228627 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.253168 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.120295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9426 Printed all single excitations greater than 0.166353 Printed all double excitations greater than 0.111026 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= 0.549671 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254102 6.914481 2 0.378166 10.290410 3 0.549727 14.958834 Converged root to diff. -0.000056 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.998354455119411 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1037 % Double Excitation Contribution : 5.8963 % ||T1||/||T2|| : 3.9950 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.907895 | | 3 1 | 2 5 | 126 | | 0.321644 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.094915 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.080089 | | 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | 0.050535 | | 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | -0.055352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.194014 Printed all double excitations greater than 0.048565 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4483 % Double Excitation Contribution : 6.5517 % ||T1||/||T2|| : 3.7767 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | -0.316298 | | 3 1 | 2 5 | 126 | | 0.886712 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.051196 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.105277 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.124289 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.068947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.193337 Printed all double excitations greater than 0.051193 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.2582 % Double Excitation Contribution : 30.7418 % ||T1||/||T2|| : 1.5010 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 5 | 127 | | 0.809274 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.209072 | | 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.243812 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.228109 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.252891 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.120229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9426 Printed all single excitations greater than 0.166443 Printed all double excitations greater than 0.110891 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= 0.378166 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254476 6.924653 2 0.378517 10.299984 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= 0.378517 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254476 6.924636 2 0.378517 10.299968 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -124.169564631915435 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1508 % Double Excitation Contribution : 5.8492 % ||T1||/||T2|| : 4.0120 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.907997 | | 3 1 | 2 5 | 126 | | 0.322092 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.094272 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.079863 | | 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | 0.050321 | | 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | -0.055325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.194063 Printed all double excitations greater than 0.048370 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5154 % Double Excitation Contribution : 6.4846 % ||T1||/||T2|| : 3.7975 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | -0.316703 | | 3 1 | 2 5 | 126 | | 0.886902 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.051050 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.104312 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.123625 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.068809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.193407 Printed all double excitations greater than 0.050930 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.254476 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254717 6.931200 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.254717 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254717 6.931189 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -124.293365010715647 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1796 % Double Excitation Contribution : 5.8204 % ||T1||/||T2|| : 4.0225 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.908097 | | 3 1 | 2 5 | 126 | | 0.322273 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.093882 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.079724 | | 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | 0.050195 | | 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | -0.055312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.194092 Printed all double excitations greater than 0.048251 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 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= 0.561274 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1601080731 4.3567622935 2 0.3562864728 9.6950481014 3 0.5571454004 15.1606975499 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.387973442919275 @@ 3 2 -124.191795043217709 @@ 3 3 -123.990936115707370 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3876 % Double Excitation Contribution (+/-): 0.0787 % / 0.5338 % ||T1||/||T2|| : 12.7391 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.796230 | | 3 1 | 2 5 | 126 | | 0.583528 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.026574 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.016850 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.016566 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | -0.017992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.199387 Printed all double excitations greater than 0.015652 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6965 % Double Excitation Contribution (+/-): 0.1283 % / 1.1752 % ||T1||/||T2|| : 8.7015 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | -0.587754 | | 3 1 | 2 5 | 126 | | 0.775614 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.026861 | | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.047341 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.028720 | | 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.029498 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.023453 | | 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | -0.022984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.198692 Printed all double excitations greater than 0.022834 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5716 % Double Excitation Contribution (+/-): 0.1689 % / 3.2595 % ||T1||/||T2|| : 5.3073 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 5 | 127 | | 0.970469 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.077314 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.058375 | | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.073270 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.049633 | | 1 1 3 1 | 24 24 1 4 | 195 189 | (-) 42683 | 0.040118 | | 1 1 3 1 | 25 24 1 4 | 196 189 | (-) 42684 | -0.037419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.196542 Printed all double excitations greater than 0.037032 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= 0.557145 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160112 4.356874 2 0.356291 9.695178 3 0.557151 15.160838 Converged root to diff. -0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.990930947745937 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3876 % Double Excitation Contribution (+/-): 0.0787 % / 0.5338 % ||T1||/||T2|| : 12.7391 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.796226 | | 3 1 | 2 5 | 126 | | 0.583533 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.026574 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.016850 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.016566 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | -0.017992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.199387 Printed all double excitations greater than 0.015652 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6965 % Double Excitation Contribution (+/-): 0.1283 % / 1.1752 % ||T1||/||T2|| : 8.7015 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | -0.587757 | | 3 1 | 2 5 | 126 | | 0.775612 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.026861 | | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.047341 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.028720 | | 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.029498 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.023453 | | 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | -0.022984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.198692 Printed all double excitations greater than 0.022834 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5716 % Double Excitation Contribution (+/-): 0.1689 % / 3.2595 % ||T1||/||T2|| : 5.3073 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 5 | 127 | | 0.970470 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.077315 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.058375 | | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.073269 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.049634 | | 1 1 3 1 | 24 24 1 4 | 195 189 | (-) 42683 | 0.040118 | | 1 1 3 1 | 25 24 1 4 | 196 189 | (-) 42684 | -0.037418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.196542 Printed all double excitations greater than 0.037032 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= 0.356291 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160375 4.364027 2 0.356690 9.706041 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= 0.356690 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160375 4.364018 2 0.356690 9.706030 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -124.191391461455879 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3932 % Double Excitation Contribution (+/-): 0.0780 % / 0.5289 % ||T1||/||T2|| : 12.7981 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.796002 | | 3 1 | 2 5 | 126 | | 0.583875 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.026387 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.016794 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.016523 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | -0.017908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.199392 Printed all double excitations greater than 0.015580 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7117 % Double Excitation Contribution (+/-): 0.1260 % / 1.1623 % ||T1||/||T2|| : 8.7534 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | -0.588135 | | 3 1 | 2 5 | 126 | | 0.775415 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.026461 | | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.047080 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.028664 | | 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.029432 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.023365 | | 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | -0.022986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.198708 Printed all double excitations greater than 0.022701 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.160375 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160600 4.370157 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.160600 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160600 4.370152 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -124.387481380244353 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3980 % Double Excitation Contribution (+/-): 0.0774 % / 0.5246 % ||T1||/||T2|| : 12.8501 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.795883 | | 3 1 | 2 5 | 126 | | 0.584079 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.026227 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.016754 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.016483 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | -0.017842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.199397 Printed all double excitations greater than 0.015517 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 99072 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= 0.573743 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4333481678 11.7920034906 2 0.5324518348 14.4887514488 3 0.5688831655 15.4800983878 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.114733348266185 @@ 4 2 -124.015629681310344 @@ 4 3 -123.979198350534915 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.4512 % Double Excitation Contribution : 63.5488 % ||T1||/||T2|| : 0.7574 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.577567 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.489534 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.384929 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.384929 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.250741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.120750 Printed all double excitations greater than 0.159435 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.6655 % Double Excitation Contribution : 31.3345 % ||T1||/||T2|| : 1.4803 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 | 112 | | 0.208852 | | 3 2 | 1 1 | 81 | | 0.208852 | | 4 1 | 1 5 | 65 | | 0.751924 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.323901 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.244879 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.244879 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.113652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9436 Printed all single excitations greater than 0.165729 Printed all double excitations greater than 0.111954 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0339 % Double Excitation Contribution : 8.9661 % ||T1||/||T2|| : 3.1864 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 | 112 | | 0.556163 | | 2 3 | 2 1 | 113 | | 0.355060 | | 3 2 | 1 1 | 81 | | -0.556163 | | 3 2 | 2 1 | 82 | | -0.355060 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.074418 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.074418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9391 Printed all single excitations greater than 0.190823 Printed all double excitations greater than 0.059887 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= 0.568883 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.433388 11.793084 2 0.532476 14.489412 3 0.568894 15.480388 Converged root to diff. -0.000011 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -123.979187702539804 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.4719 % Double Excitation Contribution : 63.5281 % ||T1||/||T2|| : 0.7577 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.577765 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.489445 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.384864 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.384864 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.250709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.120784 Printed all double excitations greater than 0.159409 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.6509 % Double Excitation Contribution : 31.3491 % ||T1||/||T2|| : 1.4798 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 | 112 | | 0.208891 | | 3 2 | 1 1 | 81 | | 0.208891 | | 4 1 | 1 5 | 65 | | 0.751799 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.323996 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.244961 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.244961 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.113699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9436 Printed all single excitations greater than 0.165712 Printed all double excitations greater than 0.111980 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0381 % Double Excitation Contribution : 8.9619 % ||T1||/||T2|| : 3.1872 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 | 112 | | 0.556181 | | 2 3 | 2 1 | 113 | | 0.355062 | | 3 2 | 1 1 | 81 | | -0.556181 | | 3 2 | 2 1 | 82 | | -0.355062 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.074411 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.074411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9391 Printed all single excitations greater than 0.190828 Printed all double excitations greater than 0.059873 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= 0.532476 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.433683 11.801109 2 0.532657 14.494344 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= 0.532657 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.433681 11.801070 2 0.532657 14.494321 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.015424992410658 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.6499 % Double Excitation Contribution : 63.3501 % ||T1||/||T2|| : 0.7606 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.579293 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.488532 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.384378 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.384378 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.250545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.121078 Printed all double excitations greater than 0.159186 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.5900 % Double Excitation Contribution : 31.4100 % ||T1||/||T2|| : 1.4777 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 | 112 | | 0.209791 | | 3 2 | 1 1 | 81 | | 0.209791 | | 4 1 | 1 5 | 65 | | 0.750681 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.324256 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.245398 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.245398 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.114194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9435 Printed all single excitations greater than 0.165638 Printed all double excitations greater than 0.112089 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.433681 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.434441 11.821752 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.434441 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.434436 11.821601 Converged root to diff. 0.000006 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.113645662387015 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.1088 % Double Excitation Contribution : 62.8912 % ||T1||/||T2|| : 0.7681 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.583232 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.486251 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.383086 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.383086 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.250046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.121834 Printed all double excitations greater than 0.158608 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 198002 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= 0.558637 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4467567390 12.1568692724 2 0.4804386734 13.0734013317 3 0.5553817856 15.1127071515 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.101324777099776 @@ 4 2 -124.067642842647885 @@ 4 3 -123.992699730452330 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.9580 % Double Excitation Contribution (+/-): 0.7639 % / 85.2781 % ||T1||/||T2|| : 0.4028 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 | 112 | | -0.216716 | | 2 3 | 2 1 | 113 | | -0.143432 | | 3 2 | 1 1 | 81 | | 0.216716 | | 3 2 | 2 1 | 82 | | 0.143432 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.558260 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.447989 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.447989 | | 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | -0.299962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.074721 Printed all double excitations greater than 0.185518 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6498 % Double Excitation Contribution (+/-): 0.1236 % / 1.2266 % ||T1||/||T2|| : 8.5476 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.978416 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.027857 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.027857 | | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.045293 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.031588 | | 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.031820 | | 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | -0.029011 | | 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | 0.027450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.198645 Printed all double excitations greater than 0.023240 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2567 % Double Excitation Contribution (+/-): 0.5262 % / 2.2171 % ||T1||/||T2|| : 5.9542 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 | 112 | | 0.560469 | | 2 3 | 2 1 | 113 | | 0.369891 | | 3 2 | 1 1 | 81 | | 0.560469 | | 3 2 | 2 1 | 82 | | 0.369891 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.038460 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.038460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.197238 Printed all double excitations greater than 0.033126 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= 0.555382 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.446791 12.157804 2 0.480442 13.073485 3 0.555373 15.112466 Converged root to diff. 0.000009 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -123.992708589237026 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.9580 % Double Excitation Contribution (+/-): 0.7639 % / 85.2781 % ||T1||/||T2|| : 0.4028 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 | 112 | | -0.216716 | | 2 3 | 2 1 | 113 | | -0.143432 | | 3 2 | 1 1 | 81 | | 0.216716 | | 3 2 | 2 1 | 82 | | 0.143432 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.558260 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.447989 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.447989 | | 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | -0.299962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.074721 Printed all double excitations greater than 0.185518 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6498 % Double Excitation Contribution (+/-): 0.1236 % / 1.2266 % ||T1||/||T2|| : 8.5476 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.978412 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.027856 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.027856 | | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.045292 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.031588 | | 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.031820 | | 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | -0.029011 | | 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | 0.027450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.198645 Printed all double excitations greater than 0.023240 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2567 % Double Excitation Contribution (+/-): 0.5262 % / 2.2171 % ||T1||/||T2|| : 5.9542 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 | 112 | | 0.560469 | | 2 3 | 2 1 | 113 | | 0.369890 | | 3 2 | 1 1 | 81 | | 0.560469 | | 3 2 | 2 1 | 82 | | 0.369890 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.038460 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.038460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.197238 Printed all double excitations greater than 0.033126 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= 0.480442 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.447684 12.182112 2 0.480572 13.077025 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= 0.480572 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.447683 12.182076 2 0.480572 13.077022 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.067509776362229 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.1043 % Double Excitation Contribution (+/-): 0.7568 % / 85.1389 % ||T1||/||T2|| : 0.4052 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 | 112 | | -0.217812 | | 2 3 | 2 1 | 113 | | -0.144249 | | 3 2 | 1 1 | 81 | | 0.217812 | | 3 2 | 2 1 | 82 | | 0.144249 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.557464 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.447794 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.447794 | | 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | -0.299965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.075111 Printed all double excitations greater than 0.185360 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6554 % Double Excitation Contribution (+/-): 0.1228 % / 1.2218 % ||T1||/||T2|| : 8.5658 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.978429 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.027791 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.027791 | | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.045187 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.031555 | | 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.031795 | | 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | -0.028969 | | 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | 0.027447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.198651 Printed all double excitations greater than 0.023191 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.447683 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.448056 12.192236 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.448056 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.448053 12.192138 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.100028687512690 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.1611 % Double Excitation Contribution (+/-): 0.7540 % / 85.0850 % ||T1||/||T2|| : 0.4062 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 | 112 | | -0.218241 | | 2 3 | 2 1 | 113 | | -0.144561 | | 3 2 | 1 1 | 81 | | 0.218241 | | 3 2 | 2 1 | 82 | | 0.144561 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.557153 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.447725 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.447725 | | 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | -0.299959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.075262 Printed all double excitations greater than 0.185299 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -124.1083166601 Total MP2 energy: -124.5240106515 Total CC2 energy: -124.5275953532 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3078503 | 8.37703 | 67565.331 | 97.23 | | ^1A1 | 2 | 0.3519470 | 9.57697 | 77243.445 | 97.49 | | ^1A1 | 3 | 0.5082392 | 13.82989 | 111545.603 | 97.09 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2776520 | 7.55530 | 60937.580 | 99.46 | | ^3A1 | 2 | 0.3194497 | 8.69267 | 70111.095 | 99.55 | | ^3A1 | 3 | 0.4714687 | 12.82932 | 103475.415 | 99.32 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2575109 | 7.00723 | 56517.100 | 96.98 | | ^1B1 | 2 | 0.3810677 | 10.36938 | 83634.697 | 97.07 | | ^1B1 | 3 | 0.5696406 | 15.50071 | 125021.658 | 96.33 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1567906 | 4.26649 | 34411.555 | 99.69 | | ^3B1 | 2 | 0.3581831 | 9.74666 | 78612.111 | 99.38 | | ^3B1 | 3 | 0.5621318 | 15.29638 | 123373.668 | 99.40 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2575109 | 7.00723 | 56517.100 | 96.98 | | ^1B2 | 2 | 0.3810677 | 10.36938 | 83634.697 | 97.07 | | ^1B2 | 3 | 0.5696406 | 15.50071 | 125021.658 | 96.33 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1567906 | 4.26649 | 34411.555 | 99.69 | | ^3B2 | 2 | 0.3581831 | 9.74666 | 78612.111 | 99.38 | | ^3B2 | 3 | 0.5621318 | 15.29638 | 123373.668 | 99.40 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4952291 | 13.47587 | 108690.214 | 95.72 | | ^1A2 | 2 | 0.5709156 | 15.53540 | 125301.497 | 95.17 | | ^1A2 | 3 | 0.5723443 | 15.57428 | 125615.059 | 94.65 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4832476 | 13.14984 | 106060.580 | 99.49 | | ^3A2 | 2 | 0.5578064 | 15.17868 | 122424.352 | 98.49 | | ^3A2 | 3 | 0.5701039 | 15.51332 | 125123.339 | 98.26 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.2197450512 2 ^1A1 -124.1756483180 3 ^1A1 -124.0193561867 1 ^3A1 -124.2499433044 2 ^3A1 -124.2081456955 3 ^3A1 -124.0561266688 1 ^1B1 -124.2700844944 2 ^1B1 -124.1465276331 3 ^1B1 -123.9579547617 1 ^3B1 -124.3708047715 2 ^3B1 -124.1694122191 3 ^3B1 -123.9654635563 1 ^1B2 -124.2700844944 2 ^1B2 -124.1465276331 3 ^1B2 -123.9579547617 1 ^3B2 -124.3708047715 2 ^3B2 -124.1694122191 3 ^3B2 -123.9654635563 1 ^1A2 -124.0323662951 2 ^1A2 -123.9566797177 3 ^1A2 -123.9552510255 1 ^3A2 -124.0443477893 2 ^3A2 -123.9697889591 3 ^3A2 -123.9574914683 Total SCF energy: -124.1083166601 Total RSTAR energy: -124.5275953532 Total CCSD energy: -124.5356488924 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3087521 | 8.40157 | 67763.263 | 95.51 | | ^1A1 | 2 | 0.3504777 | 9.53698 | 76920.954 | 95.05 | | ^1A1 | 3 | 0.5050305 | 13.74258 | 110841.377 | 89.26 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2807671 | 7.64006 | 61621.249 | 99.12 | | ^3A1 | 2 | 0.3224323 | 8.77383 | 70765.708 | 99.20 | | ^3A1 | 3 | 0.4731136 | 12.87408 | 103836.441 | 98.90 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2568842 | 6.99018 | 56379.570 | 94.88 | | ^1B1 | 2 | 0.3811117 | 10.37058 | 83644.354 | 94.48 | | ^1B1 | 3 | 0.5599701 | 15.23756 | 122899.223 | 84.17 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1603192 | 4.36251 | 35185.990 | 99.48 | | ^3B1 | 2 | 0.3592758 | 9.77639 | 78851.932 | 98.90 | | ^3B1 | 3 | 0.5612745 | 15.27305 | 123185.504 | 98.50 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2568842 | 6.99018 | 56379.570 | 94.88 | | ^1B2 | 2 | 0.3811117 | 10.37058 | 83644.354 | 94.48 | | ^1B2 | 3 | 0.5599701 | 15.23756 | 122899.223 | 84.17 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1603192 | 4.36251 | 35185.990 | 99.48 | | ^3B2 | 2 | 0.3592758 | 9.77639 | 78851.932 | 98.90 | | ^3B2 | 3 | 0.5612745 | 15.27305 | 123185.504 | 98.50 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4566920 | 12.42722 | 100232.301 | 55.55 | | ^1A2 | 2 | 0.5478903 | 14.90885 | 120248.031 | 65.57 | | ^1A2 | 3 | 0.5737431 | 15.61234 | 125922.046 | 93.94 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4830157 | 13.14352 | 106009.683 | 98.88 | | ^3A2 | 2 | 0.4884201 | 13.29059 | 107195.819 | 27.28 | | ^3A2 | 3 | 0.5586375 | 15.20130 | 122606.748 | 98.14 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.2268967472 2 ^1A1 -124.1851712348 3 ^1A1 -124.0306184121 1 ^3A1 -124.2548818224 2 ^3A1 -124.2132165973 3 ^3A1 -124.0625352491 1 ^1B1 -124.2787646674 2 ^1B1 -124.1545371699 3 ^1B1 -123.9756788261 1 ^3B1 -124.3753297223 2 ^3B1 -124.1763730498 3 ^3B1 -123.9743744335 1 ^1B2 -124.2787646674 2 ^1B2 -124.1545371699 3 ^1B2 -123.9756788261 1 ^3B2 -124.3753297223 2 ^3B2 -124.1763730498 3 ^3B2 -123.9743744335 1 ^1A2 -124.0789569208 2 ^1A2 -123.9877585429 3 ^1A2 -123.9619058276 1 ^3A2 -124.0526332328 2 ^3A2 -124.0472287977 3 ^3A2 -123.9770114388 Total SCF energy: -124.1083166601 Total RSTAR energy: -124.5356488924 Total CC3 energy: -124.5480815161 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3041710 | 8.27691 | 66757.820 | 94.67 | | ^1A1 | 2 | 0.3479073 | 9.46704 | 76356.826 | 94.31 | | ^1A1 | 3 | 0.4926452 | 13.40556 | 108123.129 | 61.19 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2771125 | 7.54062 | 60819.167 | 98.93 | | ^3A1 | 2 | 0.3209023 | 8.73220 | 70429.923 | 99.07 | | ^3A1 | 3 | 0.4694677 | 12.77487 | 103036.259 | 98.65 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2547165 | 6.93119 | 55903.811 | 94.18 | | ^1B1 | 2 | 0.3785169 | 10.29997 | 83074.853 | 93.52 | | ^1B1 | 3 | 0.5497271 | 14.95883 | 120651.143 | 69.26 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1606001 | 4.37015 | 35247.655 | 99.40 | | ^3B1 | 2 | 0.3566901 | 9.70603 | 78284.418 | 98.71 | | ^3B1 | 3 | 0.5571506 | 15.16084 | 122280.414 | 96.57 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2547165 | 6.93119 | 55903.811 | 94.18 | | ^1B2 | 2 | 0.3785169 | 10.29997 | 83074.853 | 93.52 | | ^1B2 | 3 | 0.5497271 | 14.95883 | 120651.143 | 69.26 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1606001 | 4.37015 | 35247.655 | 99.40 | | ^3B2 | 2 | 0.3566901 | 9.70603 | 78284.418 | 98.71 | | ^3B2 | 3 | 0.5571506 | 15.16084 | 122280.414 | 96.57 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4344359 | 11.82160 | 95347.648 | 37.11 | | ^1A2 | 2 | 0.5326565 | 14.49432 | 116904.593 | 68.59 | | ^1A2 | 3 | 0.5688938 | 15.48039 | 124857.759 | 91.04 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4480528 | 12.19214 | 98336.228 | 14.16 | | ^3A2 | 2 | 0.4805717 | 13.07702 | 105473.304 | 98.66 | | ^3A2 | 3 | 0.5553729 | 15.11247 | 121890.267 | 97.26 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.2439105062 2 ^1A1 -124.2001742149 3 ^1A1 -124.0554362873 1 ^3A1 -124.2709690009 2 ^3A1 -124.2271791704 3 ^3A1 -124.0786137727 1 ^1B1 -124.2933650107 2 ^1B1 -124.1695646319 3 ^1B1 -123.9983544551 1 ^3B1 -124.3874813802 2 ^3B1 -124.1913914615 3 ^3B1 -123.9909309477 1 ^1B2 -124.2933650107 2 ^1B2 -124.1695646319 3 ^1B2 -123.9983544551 1 ^3B2 -124.3874813802 2 ^3B2 -124.1913914615 3 ^3B2 -123.9909309477 1 ^1A2 -124.1136456624 2 ^1A2 -124.0154249924 3 ^1A2 -123.9791877025 1 ^3A2 -124.1000286875 2 ^3A2 -124.0675097764 3 ^3A2 -123.9927085892 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 73223.826 18472.791 Date and time (Linux) : Wed Jan 22 14:49:57 2020 Host name : nazare014.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 20 hours 20 minutes 31 seconds Total wall time used in DALTON: 5 hours 7 minutes 55 seconds Date and time (Linux) : Wed Jan 22 14:49:57 2020 Host name : nazare014.cluster