************************************************************************ *************** 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 09:40:54 2020 Host name : nazare013.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 1.700 ******************************************************************* *********** 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 0.62370037 Isotope 1 5 : 0.00000000 0.00000000 -1.07629963 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 -1.0762996327 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.6237003673 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 : 0.899601 0.000000 Max interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F B 0.899601 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 5.640847 0.000000 1.000000 0.000000 IC 5.640847 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 89592.76 MHz ( 2.988493 cm-1) @ Nuclear repulsion energy : 26.470588235294 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 0.23180514 0.58918986 1.96532583 Time used in DERHAM is 0.11 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 3.53 seconds Total CPU time used in HERMIT: 3.81 seconds Total wall time used in HERMIT: 0.97 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 -26.388337 -7.755253 -1.795357 -0.772690 -0.352796 -0.120668 Huckel EWMO eigenvalues for symmetry : 2 -0.812556 -0.227344 Huckel EWMO eigenvalues for symmetry : 3 -0.812556 -0.227344 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 09:40:55 2020 Host name : nazare013.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 1.08 seconds WALL time used in FORMSUP is 0.49 seconds @ 1 -123.405412078 3.55D+00 -1.23D+02 5 1 1 0 Virial theorem: -V/T = 1.990234 @ MULPOP B -0.20; F 0.20; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -123.824572157 9.56D-01 -4.19D-01 5 1 1 0 Virial theorem: -V/T = 1.970942 @ MULPOP B -0.24; F 0.24; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -123.853496986 2.45D-01 -2.89D-02 5 1 1 0 Virial theorem: -V/T = 1.983054 @ MULPOP B -0.30; F 0.30; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -123.857061977 7.86D-02 -3.56D-03 5 1 1 0 Virial theorem: -V/T = 1.980264 @ MULPOP B -0.24; F 0.24; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -123.857542091 1.59D-02 -4.80D-04 5 1 1 0 Virial theorem: -V/T = 1.980976 @ MULPOP B -0.24; F 0.24; ----------------------------------------------------------------------------- @ 6 -123.857587290 2.88D-03 -4.52D-05 5 1 1 0 Virial theorem: -V/T = 1.980915 @ MULPOP B -0.23; F 0.23; ----------------------------------------------------------------------------- @ 7 -123.857589018 4.62D-04 -1.73D-06 5 1 1 0 Virial theorem: -V/T = 1.980931 @ MULPOP B -0.23; F 0.23; ----------------------------------------------------------------------------- @ 8 -123.857589048 6.56D-05 -3.05D-08 5 1 1 0 Virial theorem: -V/T = 1.980928 @ MULPOP B -0.23; F 0.23; ----------------------------------------------------------------------------- @ 9 -123.857589049 9.27D-06 -5.42D-10 5 1 1 0 Virial theorem: -V/T = 1.980928 @ MULPOP B -0.23; F 0.23; ----------------------------------------------------------------------------- @ 10 -123.857589049 1.03D-06 -6.31D-12 5 1 1 0 Virial theorem: -V/T = 1.980928 @ MULPOP B -0.23; F 0.23; ----------------------------------------------------------------------------- @ 11 -123.857589049 2.99D-07 -1.42D-13 5 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -123.857589048979 2.99D-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 -26.44676370 -7.63414509 -1.91046683 -0.98954806 -0.36420041 0.10616055 0.16639014 0.35094106 0.37662637 0.46598418 0.56789670 0.63749444 0.94481013 1.04869617 1.20291587 1.21825995 1.29706883 1.41456395 1.53676472 2.05156064 2.05622276 2.40090506 2.41674074 2.55096176 2.81803635 2 B1 -0.92322878 0.10875527 0.28607278 0.44520297 0.63882819 0.79247416 1.22698070 1.24679855 1.48665620 1.55443335 2.09524886 2.57583835 3.12752965 3.34683329 3.83474318 3.94898450 4.08235434 4.69093948 5.03316278 5.08428903 5.62549761 3 B2 -0.92322878 0.10875527 0.28607278 0.44520297 0.63882819 0.79247416 1.22698070 1.24679855 1.48665620 1.55443335 2.09524886 2.57583835 3.12752965 3.34683329 3.83474318 3.94898450 4.08235434 4.69093948 5.03316278 5.08428903 5.62549761 4 A2 0.37662637 1.04869617 1.20291587 2.05622276 2.41674074 3.41588027 3.76010407 3.93227718 5.06518567 5.56254499 6.47492973 11.79516141 12.46454102 14.95846908 16.02886373 31.50363972 E(LUMO) : 0.10616055 au (symmetry 1) - E(HOMO) : -0.36420041 au (symmetry 1) ------------------------------------------ gap : 0.47036097 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.214 0.777 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -123.857589048979 @ Nuclear repulsion: 26.470588235294 @ Electronic energy: -150.328177284273 @ Final gradient norm: 0.000000298567 Date and time (Linux) : Wed Jan 22 09:40:56 2020 Host name : nazare013.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 0.0001 0.9996 -0.0406 0.0162 -0.0042 -0.1065 0.1120 2 B :s 0.0004 0.0225 0.4853 -0.5048 0.6620 -0.6184 0.7598 3 B :s -0.0028 -0.0210 -0.0277 -0.0976 -0.1460 -3.5974 3.7831 4 B :s 0.0006 -0.0042 -0.2928 0.3370 0.1440 2.8676 -5.8386 5 B :s -0.0001 -0.0070 -0.1384 0.1709 0.3566 6.2873 -5.9461 6 B :pz 0.0006 0.0616 0.5743 -0.6412 -0.6516 0.2349 -0.1411 7 B :pz -0.0022 -0.0475 -0.1224 0.0210 0.0153 0.0854 0.3938 8 B :pz 0.0000 -0.0267 -0.2742 0.3120 0.1111 -2.1884 -3.1532 9 B :pz -0.0001 -0.0158 -0.1451 0.1684 0.0985 1.0264 1.5113 10 B :dxx 0.0000 -0.0017 -0.0101 0.0121 0.0102 0.1443 -0.1602 11 B :dyy 0.0000 -0.0017 -0.0101 0.0121 0.0102 0.1443 -0.1602 12 B :dzz -0.0001 0.0023 0.0236 -0.0289 -0.0066 0.1221 -0.1794 13 B :dxx -0.0001 -0.0020 0.0037 -0.0136 -0.0274 -1.1075 1.3886 14 B :dyy -0.0001 -0.0020 0.0037 -0.0136 -0.0274 -1.1075 1.3886 15 B :dzz 0.0001 -0.0114 0.0011 -0.0221 -0.0455 -1.1890 1.3228 16 B :dxx -0.0000 -0.0003 -0.0003 -0.0047 -0.0223 -1.1754 1.2776 17 B :dyy -0.0000 -0.0003 -0.0003 -0.0047 -0.0223 -1.1754 1.2776 18 B :dzz 0.0001 -0.0001 0.0039 -0.0091 -0.0466 -1.2469 1.2757 19 B :fxxz 0.0000 0.0009 -0.0001 0.0038 0.0014 0.0185 0.0277 20 B :fyyz 0.0000 0.0009 -0.0001 0.0038 0.0014 0.0185 0.0277 21 B :fzzz 0.0001 0.0023 0.0108 -0.0093 -0.0032 0.0099 0.0247 22 B :fxxz 0.0000 -0.0006 -0.0004 -0.0030 0.0000 0.1682 0.2821 23 B :fyyz 0.0000 -0.0006 -0.0004 -0.0030 0.0000 0.1682 0.2821 24 B :fzzz 0.0000 -0.0013 0.0036 -0.0072 -0.0033 0.1641 0.2960 25 B :g500 0.0000 -0.0000 -0.0008 0.0012 0.0017 0.0458 -0.0568 26 B :g500 0.0000 -0.0001 -0.0015 0.0023 0.0035 0.0917 -0.1136 27 B :g500 -0.0001 0.0002 -0.0003 0.0005 0.0030 0.0925 -0.1116 28 B :g500 0.0000 -0.0000 -0.0008 0.0012 0.0017 0.0458 -0.0568 29 B :g500 -0.0001 0.0002 -0.0003 0.0005 0.0030 0.0925 -0.1116 30 B :g500 -0.0000 0.0006 0.0027 -0.0031 0.0002 0.0464 -0.0530 31 F :s 1.0019 -0.0017 -0.0107 -0.0006 -0.0003 0.0055 0.0014 32 F :s 0.0094 0.0173 0.9176 0.2455 -0.1366 -0.0893 -0.0811 33 F :s 0.0004 0.0039 0.0102 -0.0052 -0.0145 -0.1191 -0.0746 34 F :s -0.0011 -0.0013 -0.0974 0.1779 0.0350 0.0401 -0.0706 35 F :s -0.0049 -0.0009 -0.0829 0.1360 0.0700 1.4469 1.0765 36 F :pz -0.0055 -0.0167 -0.2287 0.9700 0.0874 -0.1083 -0.0076 37 F :pz 0.0031 0.0092 0.0142 0.0026 0.0009 0.0164 -0.0044 38 F :pz -0.0014 -0.0338 0.0045 -0.1547 -0.0295 -0.1838 0.0065 39 F :pz 0.0014 0.0018 0.0347 -0.0901 -0.0356 -0.3992 -0.4121 45 F :dzz 0.0004 0.0017 0.0010 -0.0056 -0.0027 -0.0165 -0.0075 46 F :dxx 0.0003 0.0036 0.0050 0.0084 -0.0042 -0.0985 -0.0797 47 F :dyy 0.0003 0.0036 0.0050 0.0084 -0.0042 -0.0985 -0.0797 48 F :dzz 0.0009 0.0073 0.0191 0.0097 -0.0066 -0.0380 -0.0091 52 F :fxxz 0.0003 0.0040 0.0056 0.0036 -0.0015 0.0073 -0.0107 53 F :fyyz 0.0003 0.0040 0.0056 0.0036 -0.0015 0.0073 -0.0107 54 F :fzzz 0.0002 0.0029 0.0010 0.0069 0.0008 0.0006 -0.0194 Orbital 8 9 10 11 12 13 14 1 B :s -0.1279 0.0000 0.1657 0.2615 0.0890 0.3249 -0.0000 2 B :s -0.3712 0.0000 0.5276 0.7141 0.4395 1.7887 -0.0000 3 B :s -3.1771 0.0000 6.4845 9.5583 3.3785 10.3508 -0.0000 4 B :s 16.0116 -0.0000 0.9540 -22.2509 7.4381 -29.3796 0.0000 5 B :s 3.0969 0.0000 -7.0825 -7.4187 -1.0030 -4.8651 0.0000 6 B :pz -0.0485 0.0000 0.0527 0.6061 0.1868 -0.4800 -0.0000 7 B :pz 3.1945 -0.0000 0.7862 0.3111 5.2184 -3.9673 0.0000 8 B :pz -1.4583 0.0000 8.4199 -8.2756 -7.3803 6.6133 -0.0000 9 B :pz 0.3566 -0.0000 -1.1397 1.1401 -0.3767 -0.6387 0.0000 10 B :dxx 0.1798 0.1330 -0.2265 -0.4258 -0.0139 -0.4804 -0.3157 11 B :dyy 0.1798 -0.1330 -0.2265 -0.4258 -0.0139 -0.4804 0.3157 12 B :dzz 0.1742 0.0000 -0.1787 -0.3856 -0.2765 -0.2161 -0.0000 13 B :dxx -1.6723 -0.7584 1.6249 3.5688 -0.1528 3.7013 2.1977 14 B :dyy -1.6723 0.7584 1.6249 3.5688 -0.1528 3.7013 -2.1977 15 B :dzz -0.2241 -0.0000 2.5012 2.9660 2.8214 1.8582 0.0000 16 B :dxx -1.5253 0.6622 1.4638 2.5320 0.2421 2.1722 -0.5362 17 B :dyy -1.5253 -0.6622 1.4638 2.5320 0.2421 2.1722 0.5362 18 B :dzz -0.1320 -0.0000 2.8124 2.2866 -1.3487 1.1411 0.0000 19 B :fxxz -0.0117 -0.0000 -0.0597 0.0617 -0.0197 -0.0722 -0.0156 20 B :fyyz -0.0117 0.0000 -0.0597 0.0617 -0.0197 -0.0722 0.0156 21 B :fzzz 0.0414 -0.0000 -0.0106 0.0554 0.0119 -0.0904 0.0000 22 B :fxxz 0.6674 0.0214 -0.3350 0.5290 1.2992 -1.5097 0.2096 23 B :fyyz 0.6674 -0.0214 -0.3350 0.5290 1.2992 -1.5097 -0.2096 24 B :fzzz 0.8989 -0.0000 -0.1890 0.5332 1.2908 -1.7891 0.0000 25 B :g500 0.0690 0.0633 -0.0666 -0.1484 0.0207 -0.1586 -0.1681 26 B :g500 0.1380 -0.0000 -0.1332 -0.2968 0.0414 -0.3172 0.0000 27 B :g500 0.0665 0.0657 -0.1689 -0.2582 -0.1461 -0.1912 -0.1580 28 B :g500 0.0690 -0.0633 -0.0666 -0.1484 0.0207 -0.1586 0.1681 29 B :g500 0.0665 -0.0657 -0.1689 -0.2582 -0.1461 -0.1912 0.1580 30 B :g500 0.0166 0.0000 -0.0880 -0.1074 -0.1774 -0.0565 -0.0000 31 F :s -0.0285 -0.0000 -0.0477 0.0186 0.0146 0.0328 0.0000 32 F :s -0.0812 -0.0000 -0.4341 0.2312 0.0000 0.1994 0.0000 33 F :s 0.4831 0.0000 0.7418 -0.3430 0.0224 -0.3910 -0.0000 34 F :s -0.2643 -0.0000 0.0714 -0.4670 -0.7572 -0.7568 0.0000 35 F :s -13.2797 0.0000 -14.5998 7.8997 -8.4713 15.8216 -0.0000 36 F :pz -0.1782 -0.0000 -0.1461 -0.0772 -0.0921 -0.2909 0.0000 37 F :pz -0.0434 0.0000 -0.0938 -0.0048 0.0580 0.0340 -0.0000 38 F :pz 1.0479 0.0000 1.1735 -0.1573 0.4391 -0.6918 0.0000 39 F :pz 3.1040 -0.0000 2.4283 -2.0061 6.5835 -2.7041 0.0000 40 F :dxx 0.0127 0.0011 0.0194 -0.0075 -0.0017 -0.0129 0.0061 41 F :dyy 0.0127 -0.0011 0.0194 -0.0075 -0.0017 -0.0129 -0.0061 42 F :dzz 0.0064 -0.0000 0.0087 -0.0028 -0.0122 -0.0080 0.0000 43 F :dxx 0.0291 0.0034 0.0474 -0.0250 -0.0121 -0.0306 0.0065 44 F :dyy 0.0291 -0.0034 0.0474 -0.0250 -0.0121 -0.0306 -0.0065 45 F :dzz 0.0494 0.0000 0.0815 -0.0328 0.0393 -0.0151 -0.0000 46 F :dxx 0.4250 0.0063 0.6972 -0.3899 -0.0306 -0.4447 0.0216 47 F :dyy 0.4250 -0.0063 0.6972 -0.3899 -0.0306 -0.4447 -0.0216 48 F :dzz 0.2511 -0.0000 0.4586 -0.1768 -0.4869 -0.5439 0.0000 52 F :fxxz -0.0491 0.0025 -0.0576 -0.0085 0.0114 0.0666 -0.0005 53 F :fyyz -0.0491 -0.0025 -0.0576 -0.0085 0.0114 0.0666 0.0005 54 F :fzzz -0.0215 0.0000 -0.0295 -0.0405 0.0733 0.0631 -0.0000 56 F :g500 0.0125 0.0000 0.0171 -0.0057 0.0043 -0.0110 -0.0000 57 F :g500 0.0051 0.0003 0.0103 -0.0070 -0.0070 -0.0049 0.0016 59 F :g500 0.0051 -0.0003 0.0103 -0.0070 -0.0070 -0.0049 -0.0016 Orbital 15 10 B :dxx -0.1624 11 B :dyy 0.1624 13 B :dxx 1.0717 14 B :dyy -1.0717 16 B :dxx -0.2320 17 B :dyy 0.2320 19 B :fxxz 0.0389 20 B :fyyz -0.0389 22 B :fxxz -0.5096 23 B :fyyz 0.5096 25 B :g500 -0.0808 27 B :g500 -0.1150 28 B :g500 0.0808 29 B :g500 0.1150 46 F :dxx 0.0748 47 F :dyy -0.0748 52 F :fxxz -0.0252 53 F :fyyz 0.0252 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :px -0.4811 -0.2443 -0.5869 0.0547 -1.0718 0.9152 0.0000 2 B :px 0.0144 -0.5233 0.9393 0.8141 -2.1614 1.1652 -0.0000 3 B :px 0.2305 2.2907 -4.2776 -5.2835 5.9759 -9.3586 0.0000 4 B :px 0.1145 -1.3996 1.3559 0.7661 -0.9353 0.3652 -0.0000 5 B :dxz -0.0315 0.0025 0.1276 -0.2875 -0.1030 0.1331 0.0000 6 B :dxz -0.0645 -0.0270 -0.5767 1.4125 -0.5857 -2.2222 -0.0000 7 B :dxz -0.0034 -0.0293 0.4675 -1.8417 -1.3497 -1.2688 -0.0000 8 B :fxxx 0.0013 -0.0131 0.0187 0.0235 -0.0266 0.0513 -0.0264 9 B :fxyy 0.0013 -0.0131 0.0187 0.0235 -0.0266 0.0513 0.0791 10 B :fxzz -0.0135 -0.0176 0.0344 -0.0037 -0.1248 -0.0630 -0.0000 11 B :fxxx -0.0057 -0.2379 0.3992 0.4708 -0.7691 0.7907 0.2178 12 B :fxyy -0.0057 -0.2379 0.3992 0.4708 -0.7691 0.7907 -0.6535 13 B :fxzz -0.0180 -0.2511 0.4493 0.3201 -1.0836 0.4116 -0.0000 14 B :g500 0.0024 0.0008 0.0531 -0.1268 0.0115 0.1414 0.0044 15 B :g500 0.0024 0.0008 0.0531 -0.1268 0.0115 0.1414 -0.0132 16 B :g500 -0.0019 -0.0020 0.0605 -0.1475 -0.0374 0.0867 0.0000 17 F :px -0.9118 0.2261 0.2467 0.3222 0.0249 -0.3405 0.0000 18 F :px -0.0132 -0.0127 0.0516 0.0815 0.0817 0.3943 -0.0000 19 F :px 0.0864 0.0824 -0.2748 -0.1481 -0.0915 -1.5195 0.0000 20 F :px 0.0687 0.1471 0.1725 1.3077 2.9250 4.4124 0.0000 22 F :dxz 0.0114 0.0026 0.0050 0.0087 0.0402 0.0218 -0.0000 23 F :dxz 0.0010 -0.0277 0.0807 -0.1719 -0.3912 -0.5158 -0.0000 24 F :fxxx -0.0002 0.0001 0.0009 0.0018 0.0055 0.0112 0.0007 25 F :fxyy -0.0002 0.0001 0.0009 0.0018 0.0055 0.0112 -0.0021 27 F :fxxx -0.0055 -0.0048 0.0240 0.0353 0.0549 0.1979 -0.0014 28 F :fxyy -0.0055 -0.0048 0.0240 0.0353 0.0549 0.1979 0.0041 29 F :fxzz -0.0078 -0.0005 0.0158 0.0530 0.1047 0.2629 -0.0000 Orbital 8 9 10 11 1 B :px -0.1877 0.8252 0.5395 0.4949 2 B :px 0.5822 -3.2223 0.3690 0.7491 3 B :px 2.2457 8.1494 5.3469 4.1725 4 B :px 0.0551 -1.1388 -0.5368 -0.1890 5 B :dxz 0.8413 0.2632 -0.3202 -0.2245 6 B :dxz -3.7281 -3.7117 4.3240 3.3283 7 B :dxz 1.8363 -0.4510 0.5860 0.6770 8 B :fxxx -0.0166 -0.0561 -0.0285 -0.0612 9 B :fxyy -0.0166 -0.0561 -0.0285 -0.0612 10 B :fxzz 0.1331 -0.2089 0.0679 0.2113 11 B :fxxx -0.2065 -1.2226 -0.7968 -0.4346 12 B :fxyy -0.2065 -1.2226 -0.7968 -0.4346 13 B :fxzz 0.5948 -2.3945 0.8523 -0.0271 14 B :g500 0.3396 0.2037 -0.2402 -0.2573 15 B :g500 0.3396 0.2037 -0.2402 -0.2573 16 B :g500 0.4383 0.0894 -0.1247 -0.1554 17 F :px 0.3271 0.3124 -0.3843 -0.5269 18 F :px 0.0197 -1.0445 1.3792 -1.2317 19 F :px -0.6577 5.1447 -6.5786 4.4521 20 F :px -2.5827 1.8289 -1.9675 -3.4282 21 F :dxz 0.0128 -0.0140 -0.0035 0.0312 22 F :dxz -0.0234 0.0061 -0.0409 0.0139 23 F :dxz 0.8178 -0.9113 0.6024 1.6983 24 F :fxxx -0.0044 -0.0065 0.0092 -0.0261 25 F :fxyy -0.0044 -0.0065 0.0092 -0.0261 26 F :fxzz 0.0028 -0.0060 0.0129 -0.0180 27 F :fxxx -0.0114 -0.3986 0.5303 -0.5648 28 F :fxyy -0.0114 -0.3986 0.5303 -0.5648 29 F :fxzz -0.0827 -0.3127 0.4647 -0.7264 32 F :g500 0.0087 -0.0089 0.0074 0.0148 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :py -0.4811 -0.2443 -0.5869 0.0547 -1.0718 0.9152 -0.0000 2 B :py 0.0144 -0.5233 0.9393 0.8141 -2.1614 1.1652 -0.0000 3 B :py 0.2305 2.2907 -4.2776 -5.2835 5.9759 -9.3586 0.0000 4 B :py 0.1145 -1.3996 1.3559 0.7661 -0.9353 0.3652 0.0000 5 B :dyz -0.0315 0.0025 0.1276 -0.2875 -0.1030 0.1331 0.0000 6 B :dyz -0.0645 -0.0270 -0.5767 1.4125 -0.5857 -2.2222 -0.0000 7 B :dyz -0.0034 -0.0293 0.4675 -1.8417 -1.3497 -1.2688 -0.0000 8 B :fxxy 0.0013 -0.0131 0.0187 0.0235 -0.0266 0.0513 0.0791 9 B :fyyy 0.0013 -0.0131 0.0187 0.0235 -0.0266 0.0513 -0.0264 10 B :fyzz -0.0135 -0.0176 0.0344 -0.0037 -0.1248 -0.0630 -0.0000 11 B :fxxy -0.0057 -0.2379 0.3992 0.4708 -0.7691 0.7907 -0.6535 12 B :fyyy -0.0057 -0.2379 0.3992 0.4708 -0.7691 0.7907 0.2178 13 B :fyzz -0.0180 -0.2511 0.4493 0.3201 -1.0836 0.4116 -0.0000 14 B :g500 0.0024 0.0008 0.0531 -0.1268 0.0115 0.1414 -0.0132 15 B :g500 0.0024 0.0008 0.0531 -0.1268 0.0115 0.1414 0.0044 16 B :g500 -0.0019 -0.0020 0.0605 -0.1475 -0.0374 0.0867 0.0000 17 F :py -0.9118 0.2261 0.2467 0.3222 0.0249 -0.3405 -0.0000 18 F :py -0.0132 -0.0127 0.0516 0.0815 0.0817 0.3943 0.0000 19 F :py 0.0864 0.0824 -0.2748 -0.1481 -0.0915 -1.5195 0.0000 20 F :py 0.0687 0.1471 0.1725 1.3077 2.9250 4.4124 0.0000 22 F :dyz 0.0114 0.0026 0.0050 0.0087 0.0402 0.0218 0.0000 23 F :dyz 0.0010 -0.0277 0.0807 -0.1719 -0.3912 -0.5158 -0.0000 24 F :fxxy -0.0002 0.0001 0.0009 0.0018 0.0055 0.0112 -0.0021 25 F :fyyy -0.0002 0.0001 0.0009 0.0018 0.0055 0.0112 0.0007 27 F :fxxy -0.0055 -0.0048 0.0240 0.0353 0.0549 0.1979 0.0041 28 F :fyyy -0.0055 -0.0048 0.0240 0.0353 0.0549 0.1979 -0.0014 29 F :fyzz -0.0078 -0.0005 0.0158 0.0530 0.1047 0.2629 -0.0000 Orbital 8 9 10 11 1 B :py -0.1877 0.8252 0.5395 0.4949 2 B :py 0.5822 -3.2223 0.3690 0.7491 3 B :py 2.2457 8.1494 5.3469 4.1725 4 B :py 0.0551 -1.1388 -0.5368 -0.1890 5 B :dyz 0.8413 0.2632 -0.3202 -0.2245 6 B :dyz -3.7281 -3.7117 4.3240 3.3283 7 B :dyz 1.8363 -0.4510 0.5860 0.6770 8 B :fxxy -0.0166 -0.0561 -0.0285 -0.0612 9 B :fyyy -0.0166 -0.0561 -0.0285 -0.0612 10 B :fyzz 0.1331 -0.2089 0.0679 0.2113 11 B :fxxy -0.2065 -1.2226 -0.7968 -0.4346 12 B :fyyy -0.2065 -1.2226 -0.7968 -0.4346 13 B :fyzz 0.5948 -2.3945 0.8523 -0.0271 14 B :g500 0.3396 0.2037 -0.2402 -0.2573 15 B :g500 0.3396 0.2037 -0.2402 -0.2573 16 B :g500 0.4383 0.0894 -0.1247 -0.1554 17 F :py 0.3271 0.3124 -0.3843 -0.5269 18 F :py 0.0197 -1.0445 1.3792 -1.2317 19 F :py -0.6577 5.1447 -6.5786 4.4521 20 F :py -2.5827 1.8289 -1.9675 -3.4282 21 F :dyz 0.0128 -0.0140 -0.0035 0.0312 22 F :dyz -0.0234 0.0061 -0.0409 0.0139 23 F :dyz 0.8178 -0.9113 0.6024 1.6983 24 F :fxxy -0.0044 -0.0065 0.0092 -0.0261 25 F :fyyy -0.0044 -0.0065 0.0092 -0.0261 26 F :fyzz 0.0028 -0.0060 0.0129 -0.0180 27 F :fxxy -0.0114 -0.3986 0.5303 -0.5648 28 F :fyyy -0.0114 -0.3986 0.5303 -0.5648 29 F :fyzz -0.0827 -0.3127 0.4647 -0.7264 32 F :g500 0.0087 -0.0089 0.0074 0.0148 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :dxy 0.2660 -0.6314 -0.3247 -0.3269 -1.5723 0.0000 -0.1203 2 B :dxy -1.5167 4.3953 2.1434 2.3952 6.7362 -0.0000 0.0158 3 B :dxy 1.3243 -1.0723 -0.4640 -0.1821 -0.8427 0.0000 -0.0414 4 B :fxyz -0.0001 -0.0313 0.0778 0.0677 -0.0868 0.0000 0.4935 5 B :fxyz 0.0427 0.4191 -1.0192 0.9845 -0.1101 -0.0000 -0.7531 6 B :g500 0.1267 -0.3362 -0.1615 -0.1702 -0.7112 -0.2887 0.0605 7 B :g500 0.1267 -0.3362 -0.1615 -0.1702 -0.7112 0.2887 0.0605 8 B :g500 0.1314 -0.3160 -0.2301 -0.0408 -0.7502 0.0000 -0.7834 9 F :dxy 0.0022 0.0121 -0.0092 0.0001 -0.0055 0.0000 0.0155 10 F :dxy 0.0068 0.0130 0.0038 -0.1394 -0.0042 -0.0000 -0.0130 11 F :dxy 0.0125 0.0432 0.1496 -1.7874 0.3087 0.0000 0.9162 12 F :fxyz -0.0014 -0.0023 0.0083 -0.0112 0.0089 -0.0000 0.0283 13 F :fxyz 0.0050 -0.0010 -0.0504 0.0983 -0.0202 -0.0000 -0.3446 14 F :g500 -0.0000 0.0024 -0.0027 0.0297 -0.0048 -0.0001 0.0134 15 F :g500 -0.0000 0.0024 -0.0027 0.0297 -0.0048 0.0001 0.0134 16 F :g500 0.0006 0.0033 -0.0063 0.0192 -0.0048 0.0000 0.0220 Orbital 8 9 10 1 B :dxy 0.1434 0.2908 -0.0645 2 B :dxy -1.4001 5.3586 -1.2902 3 B :dxy 0.0593 -0.5065 0.0503 4 B :fxyz -0.9575 -0.1938 -0.0518 5 B :fxyz -0.2225 -0.0650 -0.4613 6 B :g500 0.2000 -0.6854 0.1034 7 B :g500 0.2000 -0.6854 0.1034 8 B :g500 -0.5817 -0.7684 0.0517 9 F :dxy -0.0297 -0.0116 -0.2328 10 F :dxy -0.0751 -0.0210 0.0309 11 F :dxy 1.3493 0.3064 1.3402 12 F :fxyz 0.0075 0.0108 0.0426 13 F :fxyz -0.0460 -0.2134 -0.5736 14 F :g500 -0.0209 -0.0082 -0.1466 15 F :g500 -0.0209 -0.0082 -0.1466 16 F :g500 0.0233 0.0023 -0.1479 Total CPU time used in SIRIUS : 2.30 seconds Total wall time used in SIRIUS : 0.80 seconds Date and time (Linux) : Wed Jan 22 09:40:56 2020 Host name : nazare013.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | 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 : -124.2697381073333958 Iter. 1: Coupled cluster CC2 energy : -124.2696734625492070 Iter. 2: Coupled cluster CC2 energy : -124.2720022359475962 Iter. 3: Coupled cluster CC2 energy : -124.2723435259048443 Iter. 4: Coupled cluster CC2 energy : -124.2722677912943254 Iter. 5: Coupled cluster CC2 energy : -124.2722631621948750 Iter. 6: Coupled cluster CC2 energy : -124.2722675708581903 Iter. 7: Coupled cluster CC2 energy : -124.2722674757671513 Iter. 8: Coupled cluster CC2 energy : -124.2722673341800146 Iter. 9: Coupled cluster CC2 energy : -124.2722673440955106 CC2 energy converged to within 0.10D-07 is -124.272267344096 Final 2-norm of the CC vector function: 7.17266035D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -123.8575890490 Total MP2 energy: -124.2697381073 Total CC2 energy: -124.2722673441 +--------------------------------------------+ ! 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 0.2894958478 7.8775827425 2 0.3441177483 9.3639202616 3 0.4918845188 13.3848586271 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.982771496266281 @@ 1 2 -123.928149595825516 @@ 1 3 -123.780382825327109 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2707 % Double Excitation Contribution : 2.7293 % ||T1||/||T2|| : 5.9699 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 | | 0.964010 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.082551 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.045822 | | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.043443 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.051371 | | 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.033928 | | 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.033928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.197252 Printed all double excitations greater than 0.033041 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6029 % Double Excitation Contribution : 2.3971 % ||T1||/||T2|| : 6.3809 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 | | 0.965553 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.065181 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.079734 | | 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | -0.038742 | | 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | -0.040119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.197588 Printed all double excitations greater than 0.030965 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2294 % Double Excitation Contribution : 2.7706 % ||T1||/||T2|| : 5.9240 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 | | 0.974986 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.047364 | | 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | 0.066053 | | 1 1 1 1 | 5 3 5 5 | 225 223 | 25423 | -0.040236 | | 1 1 1 1 | 6 3 5 5 | 226 223 | 25648 | -0.044353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.197210 Printed all double excitations greater than 0.033290 -------------------------- 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 0.2631507781 7.1606969291 2 0.3100134958 8.4358963458 3 0.4554424868 12.3932204943 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.009116565954869 @@ 1 2 -123.962253848245581 @@ 1 3 -123.816824857279798 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4718 % Double Excitation Contribution (+/-): 0.0960 % / 0.4322 % ||T1||/||T2|| : 13.7236 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 | | 0.950396 | | 1 1 | 3 5 | 223 | | -0.202227 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.025520 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.022159 | | 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.019297 | | 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | -0.014681 | | 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | 0.017850 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.015147 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.015147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.199471 Printed all double excitations greater than 0.014535 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5664 % Double Excitation Contribution (+/-): 0.0536 % / 0.3800 % ||T1||/||T2|| : 15.1534 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 | | 0.965245 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.031825 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.016407 | | 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | -0.015704 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | -0.022832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.199566 Printed all double excitations greater than 0.013170 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3844 % Double Excitation Contribution (+/-): 0.0984 % / 0.5172 % ||T1||/||T2|| : 12.7060 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 | | 0.224854 | | 1 1 | 3 5 | 223 | | 0.947101 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.016048 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.038953 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.020525 | | 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | -0.015915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.199383 Printed all double excitations greater than 0.015692 ******************************************************************************* -------------------------- 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 0.2698697291 7.3435288865 2 0.3946769559 10.7397062849 3 0.5554253679 15.1138930852 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.002397614947640 @@ 2 2 -123.877590388228299 @@ 2 3 -123.716841976222028 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7551 % Double Excitation Contribution : 3.2449 % ||T1||/||T2|| : 5.4606 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 | | 0.953502 | | 2 1 | 2 5 | 126 | | 0.224249 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.079034 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.063648 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.056917 | | 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.039187 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.036434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.196728 Printed all double excitations greater than 0.036027 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4048 % Double Excitation Contribution : 2.5952 % ||T1||/||T2|| : 6.1264 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 | | -0.220850 | | 2 1 | 2 5 | 126 | | 0.937940 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.065918 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.056720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.197388 Printed all double excitations greater than 0.032219 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3078 % Double Excitation Contribution : 3.6922 % ||T1||/||T2|| : 5.1073 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 | | 0.967612 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.039425 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.065056 | | 1 1 2 1 | 40 24 1 4 | 195 189 | 42683 | -0.068227 | | 1 1 2 1 | 41 24 1 4 | 196 189 | 42684 | 0.059198 | | 1 1 2 1 | 42 24 1 4 | 197 189 | 42685 | 0.042543 | | 1 1 2 1 | 44 24 1 4 | 199 189 | 42687 | -0.050732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.196273 Printed all double excitations greater than 0.038430 ******************************************************************************* -------------------------- 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 0.1876422764 5.1060060779 2 0.3516360257 9.5685029981 3 0.5514188250 15.0048695065 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.084625067669208 @@ 2 2 -123.920631318367924 @@ 2 3 -123.720848519139992 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6769 % Double Excitation Contribution (+/-): 0.0574 % / 0.2657 % ||T1||/||T2|| : 17.5638 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 | | 0.790956 | | 2 1 | 2 5 | 126 | | 0.591702 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.017281 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.015906 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.012922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.199677 Printed all double excitations greater than 0.011369 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4111 % Double Excitation Contribution (+/-): 0.0794 % / 0.5095 % ||T1||/||T2|| : 12.9923 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 | | -0.596370 | | 2 1 | 2 5 | 126 | | 0.769722 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.026672 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.019724 | | 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.016647 | | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.019081 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.020342 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | -0.016160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.199410 Printed all double excitations greater than 0.015348 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4117 % Double Excitation Contribution (+/-): 0.0867 % / 0.5016 % ||T1||/||T2|| : 12.9995 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 | | 0.979698 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 40 24 1 4 | 195 189 | (-) 42683 | 0.027344 | | 1 1 2 1 | 41 24 1 4 | 196 189 | (-) 42684 | -0.026400 | | 1 1 2 1 | 42 24 1 4 | 197 189 | (-) 42685 | -0.018199 | | 1 1 2 1 | 44 24 1 4 | 199 189 | (-) 42687 | 0.016983 | | 1 1 2 1 | 45 24 1 4 | 200 189 | (-) 42688 | 0.016280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.199411 Printed all double excitations greater than 0.015340 ******************************************************************************* -------------------------- 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 0.2698697291 7.3435288865 2 0.3946769559 10.7397062849 3 0.5554253679 15.1138930852 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.002397614947668 @@ 3 2 -123.877590388228626 @@ 3 3 -123.716841976222284 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7551 % Double Excitation Contribution : 3.2449 % ||T1||/||T2|| : 5.4606 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 | | 0.953502 | | 3 1 | 2 5 | 126 | | 0.224249 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.079034 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.063648 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.056917 | | 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.039187 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.036434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.196728 Printed all double excitations greater than 0.036027 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4048 % Double Excitation Contribution : 2.5952 % ||T1||/||T2|| : 6.1264 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 | | -0.220850 | | 3 1 | 2 5 | 126 | | 0.937940 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.065918 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.056720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.197388 Printed all double excitations greater than 0.032219 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3078 % Double Excitation Contribution : 3.6922 % ||T1||/||T2|| : 5.1073 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 | | 0.967612 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.039425 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.065056 | | 1 1 3 1 | 24 24 1 4 | 195 189 | 42683 | -0.068227 | | 1 1 3 1 | 25 24 1 4 | 196 189 | 42684 | 0.059198 | | 1 1 3 1 | 26 24 1 4 | 197 189 | 42685 | 0.042543 | | 1 1 3 1 | 28 24 1 4 | 199 189 | 42687 | -0.050732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.196273 Printed all double excitations greater than 0.038430 ******************************************************************************* -------------------------- 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 0.1876422764 5.1060060779 2 0.3516360257 9.5685029981 3 0.5514188250 15.0048695065 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.084625067669208 @@ 3 2 -123.920631318368166 @@ 3 3 -123.720848519140247 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6769 % Double Excitation Contribution (+/-): 0.0574 % / 0.2657 % ||T1||/||T2|| : 17.5638 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 | | 0.790956 | | 3 1 | 2 5 | 126 | | 0.591702 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.017281 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.015906 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.012922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.199677 Printed all double excitations greater than 0.011369 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4111 % Double Excitation Contribution (+/-): 0.0794 % / 0.5095 % ||T1||/||T2|| : 12.9923 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 | | -0.596370 | | 3 1 | 2 5 | 126 | | 0.769722 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.026672 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.019724 | | 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.016647 | | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.019081 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.020342 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | -0.016160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.199410 Printed all double excitations greater than 0.015348 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4117 % Double Excitation Contribution (+/-): 0.0867 % / 0.5016 % ||T1||/||T2|| : 12.9995 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 | | 0.979698 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 24 24 1 4 | 195 189 | (-) 42683 | 0.027344 | | 1 1 3 1 | 25 24 1 4 | 196 189 | (-) 42684 | -0.026400 | | 1 1 3 1 | 26 24 1 4 | 197 189 | (-) 42685 | -0.018199 | | 1 1 3 1 | 28 24 1 4 | 199 189 | (-) 42687 | 0.016983 | | 1 1 3 1 | 29 24 1 4 | 200 189 | (-) 42688 | 0.016280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.199411 Printed all double excitations greater than 0.015340 ******************************************************************************* -------------------------- 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.*** 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 0.4832495073 13.1498880114 2 0.6932674892 18.8647680076 3 0.6944223644 18.8961937620 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.789017836833168 @@ 4 2 -123.578999854944641 @@ 4 3 -123.577844979685310 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9772 % Double Excitation Contribution : 4.0228 % ||T1||/||T2|| : 4.8845 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 | | 0.976619 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.086283 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.051135 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.051133 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.047218 | | 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.072779 | | 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | 0.050612 | | 4 1 1 1 | 1 44 5 3 | 65 154 | 72867 | 0.061755 | | 4 1 1 1 | 3 44 5 3 | 67 154 | 72869 | -0.044921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.195936 Printed all double excitations greater than 0.040114 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8015 % Double Excitation Contribution : 4.1985 % ||T1||/||T2|| : 4.7768 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 | | -0.577613 | | 2 3 | 2 1 | 113 | | -0.347614 | | 3 2 | 1 1 | 81 | | 0.577652 | | 3 2 | 2 1 | 82 | | 0.347640 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.014809 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.014808 | | 4 2 2 1 | 9 1 1 3 | 164 63 | 14176 | 0.008270 | | 4 2 2 1 | 16 1 1 3 | 171 63 | 14183 | -0.008815 | | 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | 0.016114 | | 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | 0.015262 | | 4 2 2 1 | 10 2 1 5 | 165 126 | 28415 | 0.008752 | | 1 2 3 1 | 41 1 1 3 | 212 63 | 14224 | 0.008270 | | 1 2 3 1 | 43 1 1 3 | 214 63 | 14226 | -0.008815 | | 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | 0.016113 | | 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | 0.015261 | | 1 2 3 1 | 42 2 1 5 | 213 126 | 28463 | 0.008752 | | 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | -0.016113 | | 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | -0.015261 | | 3 1 1 2 | 1 2 3 1 | 63 157 | 35319 | -0.008269 | | 3 1 1 2 | 2 3 5 1 | 126 158 | 35608 | -0.008752 | | 3 1 1 2 | 1 4 3 1 | 63 159 | 35771 | 0.008815 | | 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | 0.016112 | | 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | 0.015260 | | 3 1 1 2 | 1 25 3 1 | 63 180 | 40517 | 0.008269 | | 3 1 1 2 | 2 26 5 1 | 126 181 | 40806 | 0.008751 | | 3 1 1 2 | 1 32 3 1 | 63 187 | 42099 | -0.008815 | | 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | 0.008905 | | 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | -0.015291 | | 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | -0.014143 | | 4 1 1 1 | 8 27 1 4 | 8 192 | 78206 | -0.014951 | | 4 1 1 1 | 10 27 1 4 | 10 192 | 78208 | -0.008359 | | 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | -0.017254 | | 4 1 1 1 | 14 27 1 4 | 14 192 | 78212 | -0.011549 | | 4 1 1 1 | 2 27 2 4 | 18 192 | 78216 | 0.013112 | | 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | 0.020273 | | 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | 0.008905 | | 4 1 1 1 | 16 27 4 4 | 64 192 | 78262 | -0.022507 | | 4 1 1 1 | 6 27 5 4 | 70 192 | 78268 | 0.012405 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.032844 | | 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | -0.027655 | | 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | -0.028315 | | 4 1 1 1 | 7 28 1 4 | 7 193 | 78347 | 0.022033 | | 4 1 1 1 | 9 28 1 4 | 9 193 | 78349 | -0.012662 | | 4 1 1 1 | 12 28 1 4 | 12 193 | 78352 | 0.011080 | | 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.015385 | | 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | -0.019985 | | 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | -0.014079 | | 4 1 1 1 | 13 30 2 4 | 29 195 | 78653 | 0.014323 | | 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | -0.016642 | | 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | -0.019985 | | 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | -0.012677 | | 4 1 1 1 | 12 30 4 4 | 60 195 | 78684 | 0.012636 | | 4 1 1 1 | 2 45 3 5 | 34 265 | 88598 | 0.010557 | | 4 1 1 1 | 9 45 3 5 | 41 265 | 88605 | 0.009118 | | 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | 0.008905 | | 4 1 1 1 | 3 46 1 5 | 3 266 | 88709 | 0.022505 | | 4 1 1 1 | 9 46 1 5 | 9 266 | 88715 | -0.012404 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.032841 | | 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | 0.027653 | | 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | 0.028313 | | 4 1 1 1 | 9 46 4 5 | 57 266 | 88763 | -0.022032 | | 4 1 1 1 | 11 46 4 5 | 59 266 | 88765 | 0.012661 | | 4 1 1 1 | 14 46 4 5 | 62 266 | 88768 | -0.011079 | | 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | -0.013859 | | 4 1 1 1 | 5 48 4 5 | 53 268 | 89043 | 0.010242 | | 4 1 1 1 | 7 48 4 5 | 55 268 | 89045 | -0.010950 | | 3 1 2 1 | 15 26 1 4 | 95 191 | 78151 | -0.010558 | | 3 1 2 1 | 22 26 1 4 | 102 191 | 78158 | -0.009118 | | 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | 0.015290 | | 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | 0.014142 | | 3 1 2 1 | 9 45 1 5 | 89 265 | 88653 | 0.014950 | | 3 1 2 1 | 11 45 1 5 | 91 265 | 88655 | 0.008358 | | 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | 0.017253 | | 3 1 2 1 | 15 45 1 5 | 95 265 | 88659 | 0.011548 | | 3 1 2 1 | 19 45 1 5 | 99 265 | 88663 | -0.013111 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.032841 | | 3 1 2 1 | 5 46 1 5 | 85 266 | 88791 | 0.028910 | | 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | 0.031226 | | 3 1 2 1 | 8 46 1 5 | 88 266 | 88794 | -0.025278 | | 3 1 2 1 | 10 46 1 5 | 90 266 | 88796 | 0.013288 | | 3 1 2 1 | 13 46 1 5 | 93 266 | 88799 | -0.013141 | | 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | 0.016641 | | 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | 0.019983 | | 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | 0.012676 | | 3 1 2 1 | 30 48 1 5 | 110 268 | 89100 | -0.012635 | | 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | -0.008905 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.032844 | | 2 1 3 1 | 4 27 1 4 | 115 192 | 78313 | -0.028913 | | 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | -0.031228 | | 2 1 3 1 | 7 27 1 4 | 118 192 | 78316 | 0.025280 | | 2 1 3 1 | 9 27 1 4 | 120 192 | 78318 | -0.013289 | | 2 1 3 1 | 12 27 1 4 | 123 192 | 78321 | 0.013143 | | 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | 0.013860 | | 2 1 3 1 | 3 29 1 4 | 114 194 | 78596 | -0.010243 | | 2 1 3 1 | 5 29 1 4 | 116 194 | 78598 | 0.010950 | | 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | -0.020272 | | 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | 0.015383 | | 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | 0.019983 | | 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | 0.014077 | | 2 1 3 1 | 30 48 1 5 | 141 268 | 89131 | -0.014322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.195757 Printed all double excitations greater than 0.008196 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1804 % Double Excitation Contribution : 4.8196 % ||T1||/||T2|| : 4.4439 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 | | 0.581575 | | 2 3 | 2 1 | 113 | | 0.340199 | | 3 2 | 1 1 | 81 | | 0.581545 | | 3 2 | 2 1 | 82 | | 0.340185 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.045609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.195121 Printed all double excitations greater than 0.043907 ******************************************************************************* -------------------------- 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.*** 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 0.4707070835 12.8085912984 2 0.6777526374 18.4425874166 3 0.6921960440 18.8356125007 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.801560260635142 @@ 4 2 -123.594514706658885 @@ 4 3 -123.580071300138883 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5199 % Double Excitation Contribution (+/-): 0.0654 % / 0.4147 % ||T1||/||T2|| : 14.3976 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 | | 0.990156 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.026975 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.022751 | | 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.018354 | | 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.017839 | | 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | -0.015750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.199519 Printed all double excitations greater than 0.013858 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6718 % Double Excitation Contribution (+/-): 0.3660 % / 0.9622 % ||T1||/||T2|| : 8.6192 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 | | 0.565402 | | 2 3 | 2 1 | 113 | | 0.371222 | | 3 2 | 1 1 | 81 | | 0.565375 | | 3 2 | 2 1 | 82 | | 0.371205 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.007650 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.007668 | | 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | 0.005786 | | 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | 0.006482 | | 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.008374 | | 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | -0.007999 | | 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.008374 | | 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | 0.007998 | | 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | 0.005787 | | 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | 0.006483 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | -0.006740 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | 0.007292 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | -0.005921 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.006758 | | 4 1 1 1 | 8 27 1 4 | 8 192 | (+) 78206 | -0.006626 | | 4 1 1 1 | 8 27 1 4 | 8 192 | (-) 78206 | 0.007144 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | -0.007628 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | 0.008286 | | 4 1 1 1 | 14 27 1 4 | 14 192 | (+) 78212 | -0.005427 | | 4 1 1 1 | 14 27 1 4 | 14 192 | (-) 78212 | 0.005549 | | 4 1 1 1 | 2 27 2 4 | 18 192 | (+) 78216 | 0.005732 | | 4 1 1 1 | 2 27 2 4 | 18 192 | (-) 78216 | -0.006312 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.008299 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | -0.009342 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | -0.006938 | | 4 1 1 1 | 16 27 4 4 | 64 192 | (+) 78262 | -0.009367 | | 4 1 1 1 | 16 27 4 4 | 64 192 | (-) 78262 | 0.010565 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | -0.004655 | | 4 1 1 1 | 6 27 5 4 | 70 192 | (+) 78268 | 0.005018 | | 4 1 1 1 | 6 27 5 4 | 70 192 | (-) 78268 | -0.005932 | | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.013358 | | 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | 0.012026 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.011458 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.013142 | | 4 1 1 1 | 7 28 1 4 | 7 193 | (+) 78347 | 0.009708 | | 4 1 1 1 | 7 28 1 4 | 7 193 | (-) 78347 | -0.010392 | | 4 1 1 1 | 9 28 1 4 | 9 193 | (+) 78349 | -0.006839 | | 4 1 1 1 | 9 28 1 4 | 9 193 | (-) 78349 | 0.006034 | | 4 1 1 1 | 12 28 1 4 | 12 193 | (+) 78352 | 0.004988 | | 4 1 1 1 | 12 28 1 4 | 12 193 | (-) 78352 | -0.005309 | | 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.007673 | | 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | 0.009358 | | 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | 0.007447 | | 4 1 1 1 | 13 30 2 4 | 29 195 | (-) 78653 | -0.007386 | | 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.006640 | | 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | 0.009226 | | 4 1 1 1 | 10 30 4 4 | 58 195 | (+) 78682 | -0.005275 | | 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | 0.006319 | | 4 1 1 1 | 12 30 4 4 | 60 195 | (+) 78684 | 0.004614 | | 4 1 1 1 | 12 30 4 4 | 60 195 | (-) 78684 | -0.006459 | | 4 1 1 1 | 14 30 4 4 | 62 195 | (+) 78686 | -0.004772 | | 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | 0.005078 | | 4 1 1 1 | 3 46 1 5 | 3 266 | (+) 88709 | -0.009369 | | 4 1 1 1 | 3 46 1 5 | 3 266 | (-) 88709 | 0.010568 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | -0.004655 | | 4 1 1 1 | 9 46 1 5 | 9 266 | (+) 88715 | 0.005017 | | 4 1 1 1 | 9 46 1 5 | 9 266 | (-) 88715 | -0.005932 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.013361 | | 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | 0.012028 | | 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.013142 | | 4 1 1 1 | 9 46 4 5 | 57 266 | (-) 88763 | -0.010391 | | 4 1 1 1 | 11 46 4 5 | 59 266 | (-) 88765 | 0.006034 | | 4 1 1 1 | 14 46 4 5 | 62 266 | (-) 88768 | -0.005310 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | 0.006867 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | -0.006957 | | 4 1 1 1 | 5 48 4 5 | 53 268 | (+) 89043 | -0.007671 | | 4 1 1 1 | 5 48 4 5 | 53 268 | (-) 89043 | 0.005177 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | 0.004977 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | -0.005611 | | 4 1 1 1 | 10 48 4 5 | 58 268 | (+) 89048 | -0.005615 | | 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.011458 | | 4 1 1 1 | 2 51 2 5 | 18 271 | (+) 89434 | 0.005276 | | 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | 0.005078 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | -0.006742 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | 0.007293 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | -0.005921 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.006759 | | 3 1 2 1 | 9 45 1 5 | 89 265 | (+) 88653 | -0.006626 | | 3 1 2 1 | 9 45 1 5 | 89 265 | (-) 88653 | 0.007144 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | -0.007627 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | 0.008285 | | 3 1 2 1 | 15 45 1 5 | 95 265 | (+) 88659 | -0.005427 | | 3 1 2 1 | 15 45 1 5 | 95 265 | (-) 88659 | 0.005548 | | 3 1 2 1 | 19 45 1 5 | 99 265 | (+) 88663 | 0.005734 | | 3 1 2 1 | 19 45 1 5 | 99 265 | (-) 88663 | -0.006313 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.015328 | | 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | 0.013560 | | 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.014935 | | 3 1 2 1 | 8 46 1 5 | 88 266 | (-) 88794 | -0.012379 | | 3 1 2 1 | 10 46 1 5 | 90 266 | (-) 88796 | 0.006550 | | 3 1 2 1 | 13 46 1 5 | 93 266 | (-) 88799 | -0.006394 | | 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.006641 | | 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | 0.009227 | | 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | 0.006319 | | 3 1 2 1 | 30 48 1 5 | 110 268 | (-) 89100 | -0.006459 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.015324 | | 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | 0.013558 | | 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.014934 | | 2 1 3 1 | 7 27 1 4 | 118 192 | (-) 78316 | -0.012381 | | 2 1 3 1 | 9 27 1 4 | 120 192 | (-) 78318 | 0.006550 | | 2 1 3 1 | 12 27 1 4 | 123 192 | (-) 78321 | -0.006392 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | 0.006868 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | -0.006957 | | 2 1 3 1 | 3 29 1 4 | 114 194 | (+) 78596 | -0.007670 | | 2 1 3 1 | 3 29 1 4 | 114 194 | (-) 78596 | 0.005177 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | 0.004977 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | -0.005610 | | 2 1 3 1 | 8 29 1 4 | 119 194 | (+) 78601 | -0.005615 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | 0.008294 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | -0.009336 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | -0.006938 | | 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.007674 | | 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | 0.009358 | | 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.007448 | | 2 1 3 1 | 30 48 1 5 | 141 268 | (-) 89131 | -0.007387 | | 2 1 3 1 | 12 55 1 5 | 123 275 | (+) 90107 | -0.009707 | | 2 1 3 1 | 13 55 1 5 | 124 275 | (+) 90108 | -0.004614 | | 3 2 2 2 | 7 5 1 1 | 87 280 | (+) 90781 | 0.006839 | | 3 2 2 2 | 8 5 1 1 | 88 280 | (+) 90782 | 0.004773 | | 3 2 2 2 | 24 12 1 1 | 104 287 | (+) 91792 | -0.004989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.198667 Printed all double excitations greater than 0.004610 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4138 % Double Excitation Contribution (+/-): 0.4059 % / 1.1803 % ||T1||/||T2|| : 7.8768 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 | | -0.585528 | | 2 3 | 2 1 | 113 | | -0.351901 | | 3 2 | 1 1 | 81 | | 0.585582 | | 3 2 | 2 1 | 82 | | 0.351930 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.023178 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.015696 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.015712 | | 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | -0.009873 | | 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | 0.006143 | | 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | 0.006686 | | 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | 0.006142 | | 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | 0.006687 | | 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.006143 | | 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | 0.006686 | | 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | -0.006142 | | 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | -0.006686 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | -0.007153 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | 0.007744 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | -0.006289 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.007163 | | 4 1 1 1 | 8 27 1 4 | 8 192 | (+) 78206 | -0.007007 | | 4 1 1 1 | 8 27 1 4 | 8 192 | (-) 78206 | 0.007573 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | -0.008061 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | 0.008741 | | 4 1 1 1 | 14 27 1 4 | 14 192 | (+) 78212 | -0.005714 | | 4 1 1 1 | 14 27 1 4 | 14 192 | (-) 78212 | 0.005851 | | 4 1 1 1 | 2 27 2 4 | 18 192 | (+) 78216 | 0.006039 | | 4 1 1 1 | 2 27 2 4 | 18 192 | (-) 78216 | -0.006643 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.008899 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | -0.010259 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | -0.007264 | | 4 1 1 1 | 16 27 4 4 | 64 192 | (+) 78262 | -0.010002 | | 4 1 1 1 | 16 27 4 4 | 64 192 | (-) 78262 | 0.011397 | | 4 1 1 1 | 6 27 5 4 | 70 192 | (+) 78268 | 0.005337 | | 4 1 1 1 | 6 27 5 4 | 70 192 | (-) 78268 | -0.006284 | | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.014586 | | 4 1 1 1 | 4 28 1 4 | 4 193 | (+) 78344 | -0.005584 | | 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | 0.013031 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.012707 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.013954 | | 4 1 1 1 | 7 28 1 4 | 7 193 | (+) 78347 | 0.010523 | | 4 1 1 1 | 7 28 1 4 | 7 193 | (-) 78347 | -0.010735 | | 4 1 1 1 | 9 28 1 4 | 9 193 | (+) 78349 | -0.007494 | | 4 1 1 1 | 9 28 1 4 | 9 193 | (-) 78349 | 0.006196 | | 4 1 1 1 | 12 28 1 4 | 12 193 | (+) 78352 | 0.005250 | | 4 1 1 1 | 12 28 1 4 | 12 193 | (-) 78352 | -0.005538 | | 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.009390 | | 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | 0.010199 | | 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | 0.007484 | | 4 1 1 1 | 13 30 2 4 | 29 195 | (-) 78653 | -0.007271 | | 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.006808 | | 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | 0.010026 | | 4 1 1 1 | 10 30 4 4 | 58 195 | (+) 78682 | -0.005358 | | 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | 0.006045 | | 4 1 1 1 | 12 30 4 4 | 60 195 | (-) 78684 | -0.006366 | | 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | -0.005348 | | 4 1 1 1 | 3 46 1 5 | 3 266 | (+) 88709 | 0.010003 | | 4 1 1 1 | 3 46 1 5 | 3 266 | (-) 88709 | -0.011398 | | 4 1 1 1 | 9 46 1 5 | 9 266 | (+) 88715 | -0.005335 | | 4 1 1 1 | 9 46 1 5 | 9 266 | (-) 88715 | 0.006282 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.014587 | | 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | -0.013032 | | 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | -0.013953 | | 4 1 1 1 | 9 46 4 5 | 57 266 | (-) 88763 | 0.010733 | | 4 1 1 1 | 11 46 4 5 | 59 266 | (-) 88765 | -0.006194 | | 4 1 1 1 | 14 46 4 5 | 62 266 | (-) 88768 | 0.005538 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | -0.007038 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | 0.007015 | | 4 1 1 1 | 5 48 4 5 | 53 268 | (+) 89043 | 0.007693 | | 4 1 1 1 | 5 48 4 5 | 53 268 | (-) 89043 | -0.005183 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | 0.005543 | | 4 1 1 1 | 10 48 4 5 | 58 268 | (+) 89048 | 0.005472 | | 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | -0.012706 | | 4 1 1 1 | 2 51 2 5 | 18 271 | (+) 89434 | -0.005358 | | 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | 0.005349 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | 0.007154 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | -0.007745 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | 0.006289 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | -0.007163 | | 3 1 2 1 | 9 45 1 5 | 89 265 | (+) 88653 | 0.007006 | | 3 1 2 1 | 9 45 1 5 | 89 265 | (-) 88653 | -0.007572 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | 0.008059 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.008738 | | 3 1 2 1 | 15 45 1 5 | 95 265 | (+) 88659 | 0.005713 | | 3 1 2 1 | 15 45 1 5 | 95 265 | (-) 88659 | -0.005850 | | 3 1 2 1 | 19 45 1 5 | 99 265 | (+) 88663 | -0.006039 | | 3 1 2 1 | 19 45 1 5 | 99 265 | (-) 88663 | 0.006643 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.018681 | | 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | -0.015613 | | 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | -0.016201 | | 3 1 2 1 | 8 46 1 5 | 88 266 | (-) 88794 | 0.013227 | | 3 1 2 1 | 10 46 1 5 | 90 266 | (-) 88796 | -0.006950 | | 3 1 2 1 | 13 46 1 5 | 93 266 | (-) 88799 | 0.006736 | | 3 1 2 1 | 26 48 1 5 | 106 268 | (+) 89096 | -0.005585 | | 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | -0.006808 | | 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | -0.010026 | | 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | -0.006045 | | 3 1 2 1 | 30 48 1 5 | 110 268 | (-) 89100 | 0.006366 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.018679 | | 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | 0.015613 | | 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.016203 | | 2 1 3 1 | 7 27 1 4 | 118 192 | (-) 78316 | -0.013230 | | 2 1 3 1 | 9 27 1 4 | 120 192 | (-) 78318 | 0.006951 | | 2 1 3 1 | 12 27 1 4 | 123 192 | (-) 78321 | -0.006735 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | 0.007040 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | -0.007016 | | 2 1 3 1 | 3 29 1 4 | 114 194 | (+) 78596 | -0.007693 | | 2 1 3 1 | 3 29 1 4 | 114 194 | (-) 78596 | 0.005184 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | -0.005544 | | 2 1 3 1 | 8 29 1 4 | 119 194 | (+) 78601 | -0.005472 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | -0.008894 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | 0.010251 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.007263 | | 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | -0.009389 | | 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | -0.010199 | | 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | -0.007484 | | 2 1 3 1 | 30 48 1 5 | 141 268 | (-) 89131 | 0.007270 | | 2 1 3 1 | 12 55 1 5 | 123 275 | (+) 90107 | 0.010521 | | 3 2 2 2 | 7 5 1 1 | 87 280 | (+) 90781 | -0.007493 | | 3 2 2 2 | 24 12 1 1 | 104 287 | (+) 91792 | 0.005251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.198407 Printed all double excitations greater than 0.005038 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 : -124.2722673440955106 Iter. 1: Coupled cluster CCSD energy : -124.2755643108459793 Iter. 2: Coupled cluster CCSD energy : -124.2820621682068634 Iter. 3: Coupled cluster CCSD energy : -124.2817983215280719 Iter. 4: Coupled cluster CCSD energy : -124.2815620725728678 Iter. 5: Coupled cluster CCSD energy : -124.2815862348591196 Iter. 6: Coupled cluster CCSD energy : -124.2815848322146906 Iter. 7: Coupled cluster CCSD energy : -124.2815845779762611 Iter. 8: Coupled cluster CCSD energy : -124.2815847282594746 Iter. 9: Coupled cluster CCSD energy : -124.2815848096664126 Iter. 10: Coupled cluster CCSD energy : -124.2815848079833927 CCSD energy converged to within 0.10D-07 is -124.281584807983 Final 2-norm of the CC vector function: 1.09727044D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -123.8575890490 Total RSTAR energy: -124.2722673441 Total CCSD energy: -124.2815848080 +--------------------------------------------+ ! 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 0.2892787737 7.8716758546 2 0.3418329746 9.3017484073 3 0.4900215748 13.3341653441 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.992306034297357 @@ 1 2 -123.939751833388499 @@ 1 3 -123.791563233146462 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6911 % Double Excitation Contribution : 4.3089 % ||T1||/||T2|| : 4.7125 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 | | 0.957524 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.090569 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.060974 | | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.070562 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.067748 | | 1 1 1 1 | 6 1 5 5 | 226 221 | 25646 | -0.042414 | | 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | 0.049473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.195644 Printed all double excitations greater than 0.041516 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5267 % Double Excitation Contribution : 4.4733 % ||T1||/||T2|| : 4.6212 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 | | 0.957455 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.087325 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.099068 | | 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | -0.057468 | | 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | -0.070407 | | 1 1 1 1 | 8 2 5 5 | 228 222 | 26100 | 0.044545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.195476 Printed all double excitations greater than 0.042300 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6849 % Double Excitation Contribution : 5.3151 % ||T1||/||T2|| : 4.2207 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 | | 0.961608 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.053587 | | 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | 0.091781 | | 1 1 1 1 | 3 3 5 5 | 223 223 | 24976 | 0.046903 | | 1 1 1 1 | 5 3 5 5 | 225 223 | 25423 | -0.050703 | | 1 1 1 1 | 6 3 5 5 | 226 223 | 25648 | -0.060604 | | 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | 0.047338 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.063262 | | 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | 0.047338 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.063262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.194612 Printed all double excitations greater than 0.046109 -------------------------- 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 0.2648598336 7.2072026932 2 0.3115651968 8.4781202761 3 0.4559485366 12.4069908098 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.016724974408262 @@ 1 2 -123.970019611200186 @@ 1 3 -123.825636271370058 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1752 % Double Excitation Contribution (+/-): 0.1048 % / 0.7200 % ||T1||/||T2|| : 10.9655 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 | | 0.952122 | | 1 1 | 3 5 | 223 | | -0.200337 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.032083 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.027344 | | 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.023844 | | 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | -0.019451 | | 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | 0.026615 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.019156 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.019156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.199173 Printed all double excitations greater than 0.018164 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2440 % Double Excitation Contribution (+/-): 0.0528 % / 0.7032 % ||T1||/||T2|| : 11.4577 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 | | 0.966957 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.041181 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.025985 | | 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | -0.022712 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | -0.028730 | | 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | 0.020560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.199243 Printed all double excitations greater than 0.017389 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0035 % Double Excitation Contribution (+/-): 0.1029 % / 0.8936 % ||T1||/||T2|| : 9.9675 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 | | 0.217939 | | 1 1 | 3 5 | 223 | | 0.947130 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.049822 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.028551 | | 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | -0.021449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.199001 Printed all double excitations greater than 0.019965 ******************************************************************************* -------------------------- 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 0.2682161568 7.2985328943 2 0.3943774309 10.7315557961 3 0.5479874855 14.9114980111 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.013368651172811 @@ 2 2 -123.887207377077715 @@ 2 3 -123.733597322450095 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6847 % Double Excitation Contribution : 5.3153 % ||T1||/||T2|| : 4.2206 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 | | 0.942072 | | 2 1 | 2 5 | 126 | | 0.226337 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.096190 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.080402 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.076773 | | 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.055962 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.048527 | | 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | 0.055394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.194612 Printed all double excitations greater than 0.046110 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5000 % Double Excitation Contribution : 4.5000 % ||T1||/||T2|| : 4.6068 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 | | -0.217280 | | 2 1 | 2 5 | 126 | | 0.927375 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.045789 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.072591 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.083283 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.044109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.195448 Printed all double excitations greater than 0.042426 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9115 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4497 % Double Excitation Contribution : 10.5503 % ||T1||/||T2|| : 2.9118 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 | | 0.926651 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.154113 | | 2 1 1 1 | 27 23 3 4 | 89 188 | 42351 | 0.073678 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.142299 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.075655 | | 1 1 2 1 | 40 24 1 4 | 195 189 | 42683 | -0.082221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.189156 Printed all double excitations greater than 0.064962 ******************************************************************************* -------------------------- 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 0.1898261397 5.1654320197 2 0.3514647152 9.5638414011 3 0.5495221433 14.9532581740 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.091758668312437 @@ 2 2 -123.930120092798489 @@ 2 3 -123.732062664653682 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4534 % Double Excitation Contribution (+/-): 0.0596 % / 0.4870 % ||T1||/||T2|| : 13.4891 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 | | 0.792307 | | 2 1 | 2 5 | 126 | | 0.588142 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.024902 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.022075 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.016657 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.018481 | | 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | -0.015152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.199453 Printed all double excitations greater than 0.014786 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9703 % Double Excitation Contribution (+/-): 0.0846 % / 0.9451 % ||T1||/||T2|| : 9.8037 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 | | -0.589912 | | 2 1 | 2 5 | 126 | | 0.771681 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.040295 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.028113 | | 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.026658 | | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.021513 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.025639 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | -0.021645 | | 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | 0.022113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.198968 Printed all double excitations greater than 0.020295 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7425 % Double Excitation Contribution (+/-): 0.0908 % / 1.1667 % ||T1||/||T2|| : 8.8613 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 | | 0.977588 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.027553 | | 1 1 2 1 | 40 24 1 4 | 195 189 | (-) 42683 | 0.038007 | | 1 1 2 1 | 41 24 1 4 | 196 189 | (-) 42684 | -0.038985 | | 1 1 2 1 | 42 24 1 4 | 197 189 | (-) 42685 | -0.027721 | | 1 1 2 1 | 44 24 1 4 | 199 189 | (-) 42687 | 0.026484 | | 1 1 2 1 | 45 24 1 4 | 200 189 | (-) 42688 | 0.024350 | | 1 1 2 1 | 47 24 1 4 | 202 189 | (-) 42690 | -0.025037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.198739 Printed all double excitations greater than 0.022428 ******************************************************************************* -------------------------- 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 0.2682161568 7.2985328943 2 0.3943774309 10.7315557961 3 0.5479874855 14.9114980111 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.013368651172826 @@ 3 2 -123.887207377077701 @@ 3 3 -123.733597322450109 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6847 % Double Excitation Contribution : 5.3153 % ||T1||/||T2|| : 4.2206 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 | | 0.942072 | | 3 1 | 2 5 | 126 | | 0.226337 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.096190 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.080402 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.076773 | | 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.055962 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.048527 | | 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | 0.055394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.194612 Printed all double excitations greater than 0.046110 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5000 % Double Excitation Contribution : 4.5000 % ||T1||/||T2|| : 4.6068 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 | | -0.217280 | | 3 1 | 2 5 | 126 | | 0.927375 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.045789 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.072591 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.083283 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.044109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.195448 Printed all double excitations greater than 0.042426 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9115 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4497 % Double Excitation Contribution : 10.5503 % ||T1||/||T2|| : 2.9118 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 | | 0.926651 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.154113 | | 3 1 1 1 | 27 23 3 4 | 89 188 | 42351 | 0.073678 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.142299 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.075655 | | 1 1 3 1 | 24 24 1 4 | 195 189 | 42683 | -0.082221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.189156 Printed all double excitations greater than 0.064962 ******************************************************************************* -------------------------- 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 0.1898261397 5.1654320197 2 0.3514647152 9.5638414011 3 0.5495221433 14.9532581740 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.091758668312423 @@ 3 2 -123.930120092798504 @@ 3 3 -123.732062664653725 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4534 % Double Excitation Contribution (+/-): 0.0596 % / 0.4870 % ||T1||/||T2|| : 13.4891 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 | | 0.792307 | | 3 1 | 2 5 | 126 | | 0.588142 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.024902 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.022075 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.016657 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.018481 | | 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | -0.015152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.199453 Printed all double excitations greater than 0.014786 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9703 % Double Excitation Contribution (+/-): 0.0846 % / 0.9451 % ||T1||/||T2|| : 9.8037 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 | | -0.589912 | | 3 1 | 2 5 | 126 | | 0.771681 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.040295 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.028113 | | 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.026658 | | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.021513 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.025639 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | -0.021645 | | 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | 0.022113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.198968 Printed all double excitations greater than 0.020295 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7425 % Double Excitation Contribution (+/-): 0.0908 % / 1.1667 % ||T1||/||T2|| : 8.8613 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 | | 0.977588 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.027553 | | 1 1 3 1 | 24 24 1 4 | 195 189 | (-) 42683 | 0.038007 | | 1 1 3 1 | 25 24 1 4 | 196 189 | (-) 42684 | -0.038985 | | 1 1 3 1 | 26 24 1 4 | 197 189 | (-) 42685 | -0.027721 | | 1 1 3 1 | 28 24 1 4 | 199 189 | (-) 42687 | 0.026484 | | 1 1 3 1 | 29 24 1 4 | 200 189 | (-) 42688 | 0.024350 | | 1 1 3 1 | 31 24 1 4 | 202 189 | (-) 42690 | -0.025037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.198739 Printed all double excitations greater than 0.022428 ******************************************************************************* -------------------------- 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 0.4654497823 12.6655328556 2 0.5943475280 16.1730189377 3 0.6812241990 18.5370534111 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.816135025719745 @@ 4 2 -123.687237280018834 @@ 4 3 -123.600360609021280 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.1903 % Double Excitation Contribution : 19.8097 % ||T1||/||T2|| : 2.0120 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 | | 0.889566 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.222231 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.205995 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.205995 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.168177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.179098 Printed all double excitations greater than 0.089016 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.3590 % Double Excitation Contribution : 77.6410 % ||T1||/||T2|| : 0.5366 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 | | 0.150574 | | 3 2 | 1 1 | 81 | | 0.150574 | | 4 1 | 1 5 | 65 | | 0.393634 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.509573 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.439264 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.439264 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.242039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.094571 Printed all double excitations greater than 0.176228 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.9019 % Double Excitation Contribution : 62.0981 % ||T1||/||T2|| : 0.7813 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 | | -0.390301 | | 2 3 | 2 1 | 113 | | -0.169139 | | 3 2 | 1 1 | 81 | | 0.390301 | | 3 2 | 2 1 | 82 | | 0.169139 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.511006 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.511006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9403 Printed all single excitations greater than 0.123129 Printed all double excitations greater than 0.157605 ******************************************************************************* -------------------------- 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 0.4691612374 12.7665266879 2 0.5541098511 15.0780960539 3 0.6725053235 18.2998007420 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.812423570560341 @@ 4 2 -123.727474956844475 @@ 4 3 -123.609079484446312 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9656 % Double Excitation Contribution (+/-): 0.0738 % / 0.9606 % ||T1||/||T2|| : 9.7815 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 | | 0.987781 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.040592 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.035033 | | 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.030693 | | 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.027518 | | 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | -0.026371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198963 Printed all double excitations greater than 0.020341 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.4438 % Double Excitation Contribution (+/-): 0.3732 % / 85.1830 % ||T1||/||T2|| : 0.4109 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 | | 0.218812 | | 2 3 | 2 1 | 113 | | 0.147469 | | 3 2 | 1 1 | 81 | | -0.218812 | | 3 2 | 2 1 | 82 | | -0.147469 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.519678 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.465606 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.465606 | | 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | 0.318211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.076010 Printed all double excitations greater than 0.184993 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8679 % Double Excitation Contribution (+/-): 0.3560 % / 6.7761 % ||T1||/||T2|| : 3.6085 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 | | 0.559236 | | 2 3 | 2 1 | 113 | | 0.342079 | | 3 2 | 1 1 | 81 | | 0.559236 | | 3 2 | 2 1 | 82 | | 0.342079 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.156584 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.156584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.192736 Printed all double excitations greater than 0.053412 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 : -124.2815848079833927 Iter. 1: Coupled cluster CC3 energy : -124.2921807884678458 Iter. 2: Coupled cluster CC3 energy : -124.2921481735333913 Iter. 3: Coupled cluster CC3 energy : -124.2924881729568511 Iter. 4: Coupled cluster CC3 energy : -124.2925498398017083 Iter. 5: Coupled cluster CC3 energy : -124.2925361629644669 Iter. 6: Coupled cluster CC3 energy : -124.2925372702318185 Iter. 7: Coupled cluster CC3 energy : -124.2925374789553956 Iter. 8: Coupled cluster CC3 energy : -124.2925373671611879 Iter. 9: Coupled cluster CC3 energy : -124.2925373711708943 CC3 energy converged to within 0.10D-07 is -124.292537371171 Final 2-norm of the CC vector function: 5.04619370D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -123.8575890490 Total RSTAR energy: -124.2815848080 Total CC3 energy: -124.2925373712 +--------------------------------------------+ ! 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= 0.490022 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2860180864 7.7829480405 2 0.3399194573 9.2496789535 3 0.4864140245 13.2359989044 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.006519284754432 @@ 1 2 -123.952617913853373 @@ 1 3 -123.806123346720497 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9056 % Double Excitation Contribution : 5.0944 % ||T1||/||T2|| : 4.3162 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 | | 0.952855 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.101276 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.062683 | | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.073585 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.075367 | | 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | 0.049776 | | 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.048211 | | 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.048211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.194839 Printed all double excitations greater than 0.045141 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9989 % Double Excitation Contribution : 5.0011 % ||T1||/||T2|| : 4.3584 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 | | 0.955364 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.092905 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.102798 | | 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | -0.059612 | | 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | -0.072298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.194935 Printed all double excitations greater than 0.044726 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4930 % Double Excitation Contribution : 7.5070 % ||T1||/||T2|| : 3.5101 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 | | 0.950584 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.054913 | | 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | 0.095336 | | 1 1 1 1 | 6 3 5 5 | 226 223 | 25648 | -0.061316 | | 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | 0.070672 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.096954 | | 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | 0.070672 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.096954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.192347 Printed all double excitations greater than 0.054798 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= 0.486414 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286023 7.783072 2 0.339922 9.249749 3 0.486419 13.236142 Converged root to diff. -0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -123.806118092575957 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9056 % Double Excitation Contribution : 5.0944 % ||T1||/||T2|| : 4.3162 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 | | 0.952856 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.101276 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.062684 | | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.073585 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.075367 | | 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | 0.049776 | | 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.048211 | | 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.048211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.194839 Printed all double excitations greater than 0.045141 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9989 % Double Excitation Contribution : 5.0011 % ||T1||/||T2|| : 4.3584 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 | | 0.955364 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.092905 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.102798 | | 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | -0.059612 | | 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | -0.072298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.194935 Printed all double excitations greater than 0.044726 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4930 % Double Excitation Contribution : 7.5070 % ||T1||/||T2|| : 3.5101 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 | | 0.950584 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.054913 | | 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | 0.095336 | | 1 1 1 1 | 6 3 5 5 | 226 223 | 25648 | -0.061316 | | 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | 0.070672 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.096954 | | 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | 0.070672 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.096954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.192347 Printed all double excitations greater than 0.054798 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= 0.339922 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286281 7.790108 2 0.340062 9.253559 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= 0.340062 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286281 7.790103 2 0.340062 9.253557 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 -123.952475401447785 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9496 % Double Excitation Contribution : 5.0504 % ||T1||/||T2|| : 4.3360 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 | | 0.953141 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.100589 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.062569 | | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.073422 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.074944 | | 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | 0.049782 | | 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.047838 | | 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.047838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.194884 Printed all double excitations greater than 0.044946 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0232 % Double Excitation Contribution : 4.9768 % ||T1||/||T2|| : 4.3696 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 | | 0.955467 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.092568 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.102579 | | 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | -0.059513 | | 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | -0.072236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.194960 Printed all double excitations greater than 0.044617 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.286281 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286370 7.792527 Converged root to diff. -0.000089 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.006167258183609 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9638 % Double Excitation Contribution : 5.0362 % ||T1||/||T2|| : 4.3424 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 | | 0.953219 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.100362 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.062523 | | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.073380 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.074809 | | 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | 0.049788 | | 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.047717 | | 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.047717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.194899 Printed all double excitations greater than 0.044883 -------------------------- 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= 0.455949 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2624306748 7.1411019205 2 0.3108261474 8.4580097198 3 0.4538470247 12.3498057628 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.030106696371007 @@ 1 2 -123.981711223756392 @@ 1 3 -123.838690346430269 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0201 % Double Excitation Contribution (+/-): 0.1313 % / 0.8486 % ||T1||/||T2|| : 10.0527 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 | | 0.953381 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.034793 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.029390 | | 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.024991 | | 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | -0.019991 | | 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | 0.027327 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.022565 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.022565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.199018 Printed all double excitations greater than 0.019797 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1365 % Double Excitation Contribution (+/-): 0.0648 % / 0.7987 % ||T1||/||T2|| : 10.7146 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 | | 0.969136 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.044162 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.026716 | | 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | -0.024517 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | -0.029337 | | 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | 0.020768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.199135 Printed all double excitations greater than 0.018585 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8124 % Double Excitation Contribution (+/-): 0.1262 % / 1.0614 % ||T1||/||T2|| : 9.1217 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 | | 0.209870 | | 1 1 | 3 5 | 223 | | 0.948619 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.054823 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.029911 | | 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | -0.023519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.198809 Printed all double excitations greater than 0.021795 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= 0.453847 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262432 7.141149 2 0.310827 8.458024 3 0.453848 12.349838 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -123.838689178821127 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0202 % Double Excitation Contribution (+/-): 0.1313 % / 0.8486 % ||T1||/||T2|| : 10.0527 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 | | 0.953380 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.034792 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.029390 | | 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.024991 | | 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | -0.019991 | | 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | 0.027327 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.022565 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.022565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.199018 Printed all double excitations greater than 0.019797 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1365 % Double Excitation Contribution (+/-): 0.0648 % / 0.7988 % ||T1||/||T2|| : 10.7146 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 | | 0.969136 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.044162 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.026716 | | 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | -0.024517 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | -0.029337 | | 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | 0.020768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.199135 Printed all double excitations greater than 0.018585 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8124 % Double Excitation Contribution (+/-): 0.1262 % / 1.0614 % ||T1||/||T2|| : 9.1217 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 | | 0.209872 | | 1 1 | 3 5 | 223 | | 0.948619 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.054823 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.029911 | | 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | -0.023519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.198809 Printed all double excitations greater than 0.021795 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= 0.310827 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262644 7.146910 2 0.310926 8.460720 Converged root to diff. -0.000099 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -123.981611637284047 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0275 % Double Excitation Contribution (+/-): 0.1301 % / 0.8424 % ||T1||/||T2|| : 10.0907 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 | | 0.953341 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.034620 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.029281 | | 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.024936 | | 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | -0.019960 | | 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | 0.027301 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.022406 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.022406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.199025 Printed all double excitations greater than 0.019724 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1414 % Double Excitation Contribution (+/-): 0.0643 % / 0.7944 % ||T1||/||T2|| : 10.7453 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 | | 0.969034 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.043994 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.026684 | | 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | -0.024433 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | -0.029305 | | 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | 0.020765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.199139 Printed all double excitations greater than 0.018533 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.262644 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262709 7.148665 Converged root to diff. -0.000065 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.029828746279904 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0292 % Double Excitation Contribution (+/-): 0.1298 % / 0.8410 % ||T1||/||T2|| : 10.0999 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 | | 0.953343 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.034586 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.029252 | | 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.024922 | | 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | -0.019952 | | 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | 0.027299 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.022372 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.022372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.199027 Printed all double excitations greater than 0.019706 ******************************************************************************* -------------------------- 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= 0.547987 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2659414084 7.2366338406 2 0.3925249543 10.6811473446 3 0.5426233862 14.7655334420 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.026595962796719 @@ 2 2 -123.900012416828034 @@ 2 3 -123.749913985016676 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9239 % Double Excitation Contribution : 6.0761 % ||T1||/||T2|| : 3.9317 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 | | 0.939038 | | 2 1 | 2 5 | 126 | | 0.221859 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.107120 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.084075 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.081008 | | 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.060266 | | 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | 0.056299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.193829 Printed all double excitations greater than 0.049299 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6811 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7246 % Double Excitation Contribution : 5.2754 % ||T1||/||T2|| : 4.2374 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 | | -0.211500 | | 2 1 | 2 5 | 126 | | 0.924820 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.048910 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.083295 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.091652 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.046426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.194653 Printed all double excitations greater than 0.045937 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.0311 % Double Excitation Contribution : 15.9689 % ||T1||/||T2|| : 2.2939 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 | | 0.897209 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.102591 | | 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.191559 | | 2 1 1 1 | 27 23 3 4 | 89 188 | 42351 | 0.081091 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.106886 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.178857 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.082132 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.085729 | | 1 1 2 1 | 40 24 1 4 | 195 189 | 42683 | -0.092803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.183337 Printed all double excitations greater than 0.079922 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= 0.542623 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265949 7.236828 2 0.392532 10.681341 3 0.542636 14.765887 Converged root to diff. -0.000013 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.749900984324171 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9240 % Double Excitation Contribution : 6.0760 % ||T1||/||T2|| : 3.9317 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 | | 0.939038 | | 2 1 | 2 5 | 126 | | 0.221862 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.107118 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.084077 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.081007 | | 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.060266 | | 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | 0.056299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.193829 Printed all double excitations greater than 0.049299 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7246 % Double Excitation Contribution : 5.2754 % ||T1||/||T2|| : 4.2374 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 | | -0.211491 | | 2 1 | 2 5 | 126 | | 0.924822 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.048910 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.083294 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.091651 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.046425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.194653 Printed all double excitations greater than 0.045937 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.0311 % Double Excitation Contribution : 15.9689 % ||T1||/||T2|| : 2.2939 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 | | 0.897209 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.102591 | | 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.191559 | | 2 1 1 1 | 27 23 3 4 | 89 188 | 42351 | 0.081091 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.106887 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.178856 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.082132 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.085728 | | 1 1 2 1 | 40 24 1 4 | 195 189 | 42683 | -0.092803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.183337 Printed all double excitations greater than 0.079922 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= 0.392532 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266164 7.242678 2 0.392744 10.687098 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= 0.392744 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266163 7.242671 2 0.392743 10.687091 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -123.899794001818506 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9635 % Double Excitation Contribution : 6.0365 % ||T1||/||T2|| : 3.9454 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 | | 0.939240 | | 2 1 | 2 5 | 126 | | 0.221945 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.106476 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.083887 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.080816 | | 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.060050 | | 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | 0.056286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.193870 Printed all double excitations greater than 0.049138 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7649 % Double Excitation Contribution : 5.2351 % ||T1||/||T2|| : 4.2546 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 | | -0.211517 | | 2 1 | 2 5 | 126 | | 0.925024 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.048767 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.082537 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.091210 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.046325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.194695 Printed all double excitations greater than 0.045761 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.266163 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266329 7.247185 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.266329 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266329 7.247180 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 -124.026208416822413 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9925 % Double Excitation Contribution : 6.0075 % ||T1||/||T2|| : 3.9555 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 | | 0.939399 | | 2 1 | 2 5 | 126 | | 0.221970 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.106011 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.083762 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.080669 | | 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.059894 | | 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | 0.056276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.193899 Printed all double excitations greater than 0.049021 ******************************************************************************* -------------------------- 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= 0.549522 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1896059082 5.1594392166 2 0.3498740190 9.5205563557 3 0.5473276677 14.8935434546 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.102931462969309 @@ 2 2 -123.942663352183885 @@ 2 3 -123.745209703466472 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3658 % Double Excitation Contribution (+/-): 0.0696 % / 0.5646 % ||T1||/||T2|| : 12.5175 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 | | 0.795340 | | 2 1 | 2 5 | 126 | | 0.583483 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.027905 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.023093 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.017766 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.020069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.199365 Printed all double excitations greater than 0.015927 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7987 % Double Excitation Contribution (+/-): 0.1053 % / 1.0960 % ||T1||/||T2|| : 9.0688 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 | | -0.585274 | | 2 1 | 2 5 | 126 | | 0.774159 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.044983 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.029338 | | 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.028356 | | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.022964 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.026871 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | -0.022775 | | 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | 0.022292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.198795 Printed all double excitations greater than 0.021921 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2991 % Double Excitation Contribution (+/-): 0.1135 % / 1.5874 % ||T1||/||T2|| : 7.6021 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 | | 0.975997 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.040113 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.031440 | | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.031206 | | 1 1 2 1 | 40 24 1 4 | 195 189 | (-) 42683 | 0.040471 | | 1 1 2 1 | 41 24 1 4 | 196 189 | (-) 42684 | -0.042834 | | 1 1 2 1 | 42 24 1 4 | 197 189 | (-) 42685 | -0.028328 | | 1 1 2 1 | 44 24 1 4 | 199 189 | (-) 42687 | 0.028405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.198292 Printed all double excitations greater than 0.026084 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= 0.547328 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189607 5.159478 2 0.349875 9.520586 3 0.547329 14.893578 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.745208435802965 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3658 % Double Excitation Contribution (+/-): 0.0696 % / 0.5646 % ||T1||/||T2|| : 12.5175 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 | | 0.795339 | | 2 1 | 2 5 | 126 | | 0.583484 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.027905 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.023093 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.017766 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.020069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.199365 Printed all double excitations greater than 0.015927 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7987 % Double Excitation Contribution (+/-): 0.1053 % / 1.0960 % ||T1||/||T2|| : 9.0688 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 | | -0.585273 | | 2 1 | 2 5 | 126 | | 0.774160 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.044983 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.029338 | | 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.028356 | | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.022963 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.026871 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | -0.022775 | | 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | 0.022292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.198795 Printed all double excitations greater than 0.021921 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2991 % Double Excitation Contribution (+/-): 0.1135 % / 1.5874 % ||T1||/||T2|| : 7.6021 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 | | 0.975997 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.040113 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.031440 | | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.031206 | | 1 1 2 1 | 40 24 1 4 | 195 189 | (-) 42683 | 0.040471 | | 1 1 2 1 | 41 24 1 4 | 196 189 | (-) 42684 | -0.042834 | | 1 1 2 1 | 42 24 1 4 | 197 189 | (-) 42685 | -0.028328 | | 1 1 2 1 | 44 24 1 4 | 199 189 | (-) 42687 | 0.028405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.198292 Printed all double excitations greater than 0.026084 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= 0.349875 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189791 5.164486 2 0.350098 9.526658 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= 0.350098 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189791 5.164482 2 0.350098 9.526655 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 -123.942439222973633 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3706 % Double Excitation Contribution (+/-): 0.0691 % / 0.5603 % ||T1||/||T2|| : 12.5653 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 | | 0.795239 | | 2 1 | 2 5 | 126 | | 0.583678 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.027706 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.023019 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.017717 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.019980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.199370 Printed all double excitations greater than 0.015867 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8099 % Double Excitation Contribution (+/-): 0.1040 % / 1.0861 % ||T1||/||T2|| : 9.1117 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 | | -0.585407 | | 2 1 | 2 5 | 126 | | 0.774140 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.044742 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.029281 | | 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.028280 | | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.022745 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.026730 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | -0.022672 | | 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | 0.022278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.198806 Printed all double excitations greater than 0.021819 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.189791 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189926 5.168152 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.189926 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189926 5.168150 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 -124.102611349967603 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3741 % Double Excitation Contribution (+/-): 0.0688 % / 0.5572 % ||T1||/||T2|| : 12.6002 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 | | 0.795220 | | 2 1 | 2 5 | 126 | | 0.583756 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.027566 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.022968 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.017679 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.019920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.199373 Printed all double excitations greater than 0.015823 ******************************************************************************* -------------------------- 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= 0.547987 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2659414084 7.2366338406 2 0.3925249543 10.6811473446 3 0.5426233862 14.7655334419 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.026595962796719 @@ 3 2 -123.900012416827977 @@ 3 3 -123.749913985016818 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9239 % Double Excitation Contribution : 6.0761 % ||T1||/||T2|| : 3.9317 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 | | 0.939038 | | 3 1 | 2 5 | 126 | | 0.221859 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.107120 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.084075 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.081008 | | 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.060266 | | 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | 0.056299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.193829 Printed all double excitations greater than 0.049299 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6811 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7246 % Double Excitation Contribution : 5.2754 % ||T1||/||T2|| : 4.2374 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 | | -0.211500 | | 3 1 | 2 5 | 126 | | 0.924820 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.048910 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.083295 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.091652 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.046426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.194653 Printed all double excitations greater than 0.045937 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.0311 % Double Excitation Contribution : 15.9689 % ||T1||/||T2|| : 2.2939 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 | | 0.897209 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.102591 | | 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.191559 | | 3 1 1 1 | 27 23 3 4 | 89 188 | 42351 | 0.081091 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.106886 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.178857 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.082132 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.085729 | | 1 1 3 1 | 24 24 1 4 | 195 189 | 42683 | -0.092803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.183337 Printed all double excitations greater than 0.079922 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= 0.542623 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265949 7.236828 2 0.392532 10.681341 3 0.542636 14.765887 Converged root to diff. -0.000013 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.749900984324313 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9240 % Double Excitation Contribution : 6.0760 % ||T1||/||T2|| : 3.9317 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 | | 0.939038 | | 3 1 | 2 5 | 126 | | 0.221862 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.107118 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.084077 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.081007 | | 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.060266 | | 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | 0.056299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.193829 Printed all double excitations greater than 0.049299 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7246 % Double Excitation Contribution : 5.2754 % ||T1||/||T2|| : 4.2374 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 | | -0.211491 | | 3 1 | 2 5 | 126 | | 0.924822 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.048910 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.083294 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.091651 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.046425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.194653 Printed all double excitations greater than 0.045937 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.0311 % Double Excitation Contribution : 15.9689 % ||T1||/||T2|| : 2.2939 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 | | 0.897209 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.102591 | | 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.191559 | | 3 1 1 1 | 27 23 3 4 | 89 188 | 42351 | 0.081091 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.106887 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.178856 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.082132 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.085728 | | 1 1 3 1 | 24 24 1 4 | 195 189 | 42683 | -0.092803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.183337 Printed all double excitations greater than 0.079922 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= 0.392532 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266164 7.242678 2 0.392744 10.687098 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= 0.392744 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266163 7.242671 2 0.392743 10.687091 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -123.899794001818464 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9635 % Double Excitation Contribution : 6.0365 % ||T1||/||T2|| : 3.9454 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 | | 0.939240 | | 3 1 | 2 5 | 126 | | 0.221945 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.106476 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.083887 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.080816 | | 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.060050 | | 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | 0.056286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.193870 Printed all double excitations greater than 0.049138 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7649 % Double Excitation Contribution : 5.2351 % ||T1||/||T2|| : 4.2546 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 | | -0.211517 | | 3 1 | 2 5 | 126 | | 0.925024 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.048767 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.082537 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.091210 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.046325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.194695 Printed all double excitations greater than 0.045761 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.266163 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266329 7.247185 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.266329 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266329 7.247180 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 -124.026208416822413 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9925 % Double Excitation Contribution : 6.0075 % ||T1||/||T2|| : 3.9555 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 | | 0.939399 | | 3 1 | 2 5 | 126 | | 0.221970 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.106011 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.083762 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.080669 | | 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.059894 | | 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | 0.056276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.193899 Printed all double excitations greater than 0.049021 ******************************************************************************* -------------------------- 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= 0.549522 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1896059082 5.1594392166 2 0.3498740190 9.5205563557 3 0.5473276677 14.8935434546 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.102931462969309 @@ 3 2 -123.942663352183843 @@ 3 3 -123.745209703466642 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3658 % Double Excitation Contribution (+/-): 0.0696 % / 0.5646 % ||T1||/||T2|| : 12.5175 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 | | 0.795340 | | 3 1 | 2 5 | 126 | | 0.583483 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.027905 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.023093 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.017766 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.020069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.199365 Printed all double excitations greater than 0.015927 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7987 % Double Excitation Contribution (+/-): 0.1053 % / 1.0960 % ||T1||/||T2|| : 9.0688 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 | | -0.585274 | | 3 1 | 2 5 | 126 | | 0.774159 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.044983 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.029338 | | 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.028356 | | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.022964 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.026871 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | -0.022775 | | 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | 0.022292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.198795 Printed all double excitations greater than 0.021921 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2991 % Double Excitation Contribution (+/-): 0.1135 % / 1.5874 % ||T1||/||T2|| : 7.6021 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 | | 0.975997 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.040113 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.031440 | | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.031206 | | 1 1 3 1 | 24 24 1 4 | 195 189 | (-) 42683 | 0.040471 | | 1 1 3 1 | 25 24 1 4 | 196 189 | (-) 42684 | -0.042834 | | 1 1 3 1 | 26 24 1 4 | 197 189 | (-) 42685 | -0.028328 | | 1 1 3 1 | 28 24 1 4 | 199 189 | (-) 42687 | 0.028405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.198292 Printed all double excitations greater than 0.026084 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= 0.547328 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189607 5.159478 2 0.349875 9.520586 3 0.547329 14.893578 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.745208435803136 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3658 % Double Excitation Contribution (+/-): 0.0696 % / 0.5646 % ||T1||/||T2|| : 12.5175 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 | | 0.795339 | | 3 1 | 2 5 | 126 | | 0.583484 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.027905 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.023093 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.017766 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.020069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.199365 Printed all double excitations greater than 0.015927 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7987 % Double Excitation Contribution (+/-): 0.1053 % / 1.0960 % ||T1||/||T2|| : 9.0688 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 | | -0.585273 | | 3 1 | 2 5 | 126 | | 0.774160 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.044983 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.029338 | | 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.028356 | | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.022963 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.026871 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | -0.022775 | | 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | 0.022292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.198795 Printed all double excitations greater than 0.021921 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2991 % Double Excitation Contribution (+/-): 0.1135 % / 1.5874 % ||T1||/||T2|| : 7.6021 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 | | 0.975997 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.040113 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.031440 | | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.031206 | | 1 1 3 1 | 24 24 1 4 | 195 189 | (-) 42683 | 0.040471 | | 1 1 3 1 | 25 24 1 4 | 196 189 | (-) 42684 | -0.042834 | | 1 1 3 1 | 26 24 1 4 | 197 189 | (-) 42685 | -0.028328 | | 1 1 3 1 | 28 24 1 4 | 199 189 | (-) 42687 | 0.028405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.198292 Printed all double excitations greater than 0.026084 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= 0.349875 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189791 5.164486 2 0.350098 9.526658 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= 0.350098 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189791 5.164482 2 0.350098 9.526655 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 -123.942439222973604 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3706 % Double Excitation Contribution (+/-): 0.0691 % / 0.5603 % ||T1||/||T2|| : 12.5653 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 | | 0.795239 | | 3 1 | 2 5 | 126 | | 0.583678 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.027706 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.023019 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.017717 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.019980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.199370 Printed all double excitations greater than 0.015867 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8099 % Double Excitation Contribution (+/-): 0.1040 % / 1.0861 % ||T1||/||T2|| : 9.1117 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 | | -0.585407 | | 3 1 | 2 5 | 126 | | 0.774140 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.044742 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.029281 | | 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.028280 | | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.022745 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.026730 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | -0.022672 | | 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | 0.022278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.198806 Printed all double excitations greater than 0.021819 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.189791 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189926 5.168152 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.189926 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189926 5.168150 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 -124.102611349967589 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3741 % Double Excitation Contribution (+/-): 0.0688 % / 0.5572 % ||T1||/||T2|| : 12.6002 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 | | 0.795220 | | 3 1 | 2 5 | 126 | | 0.583756 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.027566 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.022968 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.017679 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.019920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.199373 Printed all double excitations greater than 0.015823 ******************************************************************************* -------------------------- 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= 0.681224 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4544090136 12.3650982573 2 0.5600065966 15.2385546601 3 0.6470996380 17.6084768728 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.838128357580814 @@ 4 2 -123.732530774574201 @@ 4 3 -123.645437733132781 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.5724 % Double Excitation Contribution : 32.4276 % ||T1||/||T2|| : 1.4435 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 | | 0.814277 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.302235 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.273202 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.273202 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.211700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.164405 Printed all double excitations greater than 0.113890 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.2400 % Double Excitation Contribution : 69.7600 % ||T1||/||T2|| : 0.6584 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 | | 0.516712 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.485785 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.407750 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.407750 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.215940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9392 Printed all single excitations greater than 0.109982 Printed all double excitations greater than 0.167045 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.9087 % Double Excitation Contribution : 94.0913 % ||T1||/||T2|| : 0.2506 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 | | -0.167860 | | 3 2 | 1 1 | 81 | | 0.167860 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.636369 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.636369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9307 Printed all single excitations greater than 0.048616 Printed all double excitations greater than 0.194001 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= 0.647100 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.454555 12.369073 2 0.560325 15.247224 3 0.647485 17.618966 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= 0.647485 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.454554 12.369030 2 0.560322 15.247129 3 0.647481 17.618851 Converged root to diff. 0.000004 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -123.645056490164237 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.7235 % Double Excitation Contribution : 32.2765 % ||T1||/||T2|| : 1.4485 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 | | 0.815220 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.301258 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.272528 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.272528 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.211352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.164589 Printed all double excitations greater than 0.113625 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.1310 % Double Excitation Contribution : 69.8690 % ||T1||/||T2|| : 0.6567 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 | | 0.515515 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.485924 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.408255 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.408255 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.216420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9392 Printed all single excitations greater than 0.109783 Printed all double excitations greater than 0.167175 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.9837 % Double Excitation Contribution : 94.0163 % ||T1||/||T2|| : 0.2523 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 | | -0.168866 | | 3 2 | 1 1 | 81 | | 0.168866 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.636072 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.636072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9307 Printed all single excitations greater than 0.048923 Printed all double excitations greater than 0.193924 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= 0.560322 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.454909 12.378691 2 0.561099 15.268281 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= 0.561099 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.454906 12.378610 2 0.561092 15.268100 Converged root to diff. 0.000007 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -123.731445014628406 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.0913 % Double Excitation Contribution : 31.9087 % ||T1||/||T2|| : 1.4608 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 | | 0.817507 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.298895 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.270864 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.270864 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.210512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.165035 Printed all double excitations greater than 0.112976 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.8775 % Double Excitation Contribution : 70.1225 % ||T1||/||T2|| : 0.6527 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 | | 0.512605 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.486112 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.409408 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.409408 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.217905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9390 Printed all single excitations greater than 0.109321 Printed all double excitations greater than 0.167478 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.454906 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.455307 12.389546 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.455307 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.455306 12.389507 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -123.837231338614814 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.5078 % Double Excitation Contribution : 31.4922 % ||T1||/||T2|| : 1.4749 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 | | 0.820087 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.296233 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.268948 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.268948 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.209544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.165539 Printed all double excitations greater than 0.112236 ******************************************************************************* -------------------------- 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= 0.672505 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4675708500 12.7232500446 2 0.5095977335 13.8668597176 3 0.6511933695 17.7198729714 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.824966521176890 @@ 4 2 -123.782939637713426 @@ 4 3 -123.641344001710820 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7789 % Double Excitation Contribution (+/-): 0.0911 % / 1.1300 % ||T1||/||T2|| : 8.9941 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 | | 0.986956 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.023707 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.023707 | | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.044653 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.036538 | | 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.032110 | | 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.029403 | | 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | -0.026794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.198775 Printed all double excitations greater than 0.022101 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.5827 % Double Excitation Contribution (+/-): 0.4670 % / 90.9503 % ||T1||/||T2|| : 0.3064 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 | | 0.167960 | | 2 3 | 2 1 | 113 | | 0.114179 | | 3 2 | 1 1 | 81 | | -0.167960 | | 3 2 | 2 1 | 82 | | -0.114179 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.538159 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.476221 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.476221 | | 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | 0.331630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.058593 Printed all double excitations greater than 0.191225 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 45.8783 % Double Excitation Contribution (+/-): 0.4367 % / 53.6850 % ||T1||/||T2|| : 0.9207 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 | | 0.428953 | | 2 3 | 2 1 | 113 | | 0.167463 | | 3 2 | 1 1 | 81 | | 0.428953 | | 3 2 | 2 1 | 82 | | 0.167463 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.477640 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.477640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9383 Printed all single excitations greater than 0.135467 Printed all double excitations greater than 0.147135 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= 0.651193 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.467581 12.723537 2 0.509862 13.874042 3 0.651405 17.725625 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= 0.651405 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.467581 12.723534 2 0.509859 13.873976 3 0.651404 17.725595 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -123.641133724154429 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7792 % Double Excitation Contribution (+/-): 0.0911 % / 1.1297 % ||T1||/||T2|| : 8.9953 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 | | 0.986956 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.023681 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.023681 | | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.044651 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.036537 | | 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.032109 | | 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.029403 | | 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | -0.026794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.198775 Printed all double excitations greater than 0.022098 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8740 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.5984 % Double Excitation Contribution (+/-): 0.4660 % / 90.9356 % ||T1||/||T2|| : 0.3067 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 | | 0.168100 | | 2 3 | 2 1 | 113 | | 0.114309 | | 3 2 | 1 1 | 81 | | -0.168100 | | 3 2 | 2 1 | 82 | | -0.114309 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.537903 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.476259 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.476259 | | 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | 0.331761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.058646 Printed all double excitations greater than 0.191208 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 46.2409 % Double Excitation Contribution (+/-): 0.4364 % / 53.3226 % ||T1||/||T2|| : 0.9274 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 | | 0.430446 | | 2 3 | 2 1 | 113 | | 0.168792 | | 3 2 | 1 1 | 81 | | 0.430446 | | 3 2 | 2 1 | 82 | | 0.168792 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.475965 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.475965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9384 Printed all single excitations greater than 0.136001 Printed all double excitations greater than 0.146641 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= 0.509859 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.467738 12.727796 2 0.511518 13.919115 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= 0.511518 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.467737 12.727778 2 0.511501 13.918651 Converged root to diff. 0.000017 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -123.781036354405202 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7880 % Double Excitation Contribution (+/-): 0.0902 % / 1.1218 % ||T1||/||T2|| : 9.0281 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 | | 0.986999 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.023583 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.023583 | | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.044412 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.036448 | | 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.032040 | | 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.029307 | | 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | -0.026784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.198784 Printed all double excitations greater than 0.022018 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.7141 % Double Excitation Contribution (+/-): 0.4612 % / 90.8247 % ||T1||/||T2|| : 0.3090 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 | | 0.169157 | | 2 3 | 2 1 | 113 | | 0.115214 | | 3 2 | 1 1 | 81 | | -0.169157 | | 3 2 | 2 1 | 82 | | -0.115214 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.536520 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.476342 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.476342 | | 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | 0.332378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.059039 Printed all double excitations greater than 0.191087 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.467737 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.467778 12.728883 Converged root to diff. -0.000041 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -123.824759508354916 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7899 % Double Excitation Contribution (+/-): 0.0900 % / 1.1200 % ||T1||/||T2|| : 9.0355 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 | | 0.987007 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.023545 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.023545 | | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.044365 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.036431 | | 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.032025 | | 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.029289 | | 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | -0.026781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.198786 Printed all double excitations greater than 0.022001 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -123.8575890490 Total MP2 energy: -124.2697381073 Total CC2 energy: -124.2722673441 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2894958 | 7.87758 | 63536.994 | 97.27 | | ^1A1 | 2 | 0.3441177 | 9.36392 | 75525.115 | 97.60 | | ^1A1 | 3 | 0.4918845 | 13.38486 | 107956.172 | 97.23 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2631508 | 7.16070 | 57754.919 | 99.47 | | ^3A1 | 2 | 0.3100135 | 8.43590 | 68040.097 | 99.57 | | ^3A1 | 3 | 0.4554425 | 12.39322 | 99958.071 | 99.38 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2698697 | 7.34353 | 59229.559 | 96.76 | | ^1B1 | 2 | 0.3946770 | 10.73971 | 86621.579 | 97.40 | | ^1B1 | 3 | 0.5554254 | 15.11389 | 121901.777 | 96.31 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1876423 | 5.10601 | 41182.719 | 99.68 | | ^3B1 | 2 | 0.3516360 | 9.56850 | 77175.186 | 99.41 | | ^3B1 | 3 | 0.5514188 | 15.00487 | 121022.442 | 99.41 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2698697 | 7.34353 | 59229.559 | 96.76 | | ^1B2 | 2 | 0.3946770 | 10.73971 | 86621.579 | 97.40 | | ^1B2 | 3 | 0.5554254 | 15.11389 | 121901.777 | 96.31 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1876423 | 5.10601 | 41182.719 | 99.68 | | ^3B2 | 2 | 0.3516360 | 9.56850 | 77175.186 | 99.41 | | ^3B2 | 3 | 0.5514188 | 15.00487 | 121022.442 | 99.41 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4832495 | 13.14989 | 106061.006 | 95.98 | | ^1A2 | 2 | 0.6932675 | 18.86477 | 152154.625 | 95.80 | | ^1A2 | 3 | 0.6944224 | 18.89619 | 152408.091 | 95.18 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4707071 | 12.80859 | 103308.263 | 99.52 | | ^3A2 | 2 | 0.6777526 | 18.44259 | 148749.509 | 98.67 | | ^3A2 | 3 | 0.6921960 | 18.83561 | 151919.470 | 98.41 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.9827714963 2 ^1A1 -123.9281495958 3 ^1A1 -123.7803828253 1 ^3A1 -124.0091165660 2 ^3A1 -123.9622538482 3 ^3A1 -123.8168248573 1 ^1B1 -124.0023976149 2 ^1B1 -123.8775903882 3 ^1B1 -123.7168419762 1 ^3B1 -124.0846250677 2 ^3B1 -123.9206313184 3 ^3B1 -123.7208485191 1 ^1B2 -124.0023976149 2 ^1B2 -123.8775903882 3 ^1B2 -123.7168419762 1 ^3B2 -124.0846250677 2 ^3B2 -123.9206313184 3 ^3B2 -123.7208485191 1 ^1A2 -123.7890178368 2 ^1A2 -123.5789998549 3 ^1A2 -123.5778449797 1 ^3A2 -123.8015602606 2 ^3A2 -123.5945147067 3 ^3A2 -123.5800713001 Total SCF energy: -123.8575890490 Total RSTAR energy: -124.2722673441 Total CCSD energy: -124.2815848080 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2892788 | 7.87168 | 63489.352 | 95.69 | | ^1A1 | 2 | 0.3418330 | 9.30175 | 75023.665 | 95.53 | | ^1A1 | 3 | 0.4900216 | 13.33417 | 107547.304 | 94.68 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2648598 | 7.20720 | 58130.014 | 99.18 | | ^3A1 | 2 | 0.3115652 | 8.47812 | 68380.656 | 99.24 | | ^3A1 | 3 | 0.4559485 | 12.40699 | 100069.136 | 99.00 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2682162 | 7.29853 | 58866.642 | 94.68 | | ^1B1 | 2 | 0.3943774 | 10.73156 | 86555.840 | 95.50 | | ^1B1 | 3 | 0.5479875 | 14.91150 | 120269.350 | 89.45 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1898261 | 5.16543 | 41662.022 | 99.45 | | ^3B1 | 2 | 0.3514647 | 9.56384 | 77137.588 | 98.97 | | ^3B1 | 3 | 0.5495221 | 14.95326 | 120606.169 | 98.74 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2682162 | 7.29853 | 58866.642 | 94.68 | | ^1B2 | 2 | 0.3943774 | 10.73156 | 86555.840 | 95.50 | | ^1B2 | 3 | 0.5479875 | 14.91150 | 120269.350 | 89.45 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1898261 | 5.16543 | 41662.022 | 99.45 | | ^3B2 | 2 | 0.3514647 | 9.56384 | 77137.588 | 98.97 | | ^3B2 | 3 | 0.5495221 | 14.95326 | 120606.169 | 98.74 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4654498 | 12.66553 | 102154.418 | 80.19 | | ^1A2 | 2 | 0.5943475 | 16.17302 | 130444.203 | 22.36 | | ^1A2 | 3 | 0.6812242 | 18.53705 | 149511.429 | 37.90 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4691612 | 12.76653 | 102968.989 | 98.97 | | ^3A2 | 2 | 0.5541099 | 15.07810 | 121613.054 | 14.44 | | ^3A2 | 3 | 0.6725053 | 18.29980 | 147597.857 | 92.87 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.9923060343 2 ^1A1 -123.9397518334 3 ^1A1 -123.7915632331 1 ^3A1 -124.0167249744 2 ^3A1 -123.9700196112 3 ^3A1 -123.8256362714 1 ^1B1 -124.0133686512 2 ^1B1 -123.8872073771 3 ^1B1 -123.7335973225 1 ^3B1 -124.0917586683 2 ^3B1 -123.9301200928 3 ^3B1 -123.7320626647 1 ^1B2 -124.0133686512 2 ^1B2 -123.8872073771 3 ^1B2 -123.7335973225 1 ^3B2 -124.0917586683 2 ^3B2 -123.9301200928 3 ^3B2 -123.7320626647 1 ^1A2 -123.8161350257 2 ^1A2 -123.6872372800 3 ^1A2 -123.6003606090 1 ^3A2 -123.8124235706 2 ^3A2 -123.7274749568 3 ^3A2 -123.6090794844 Total SCF energy: -123.8575890490 Total RSTAR energy: -124.2815848080 Total CC3 energy: -124.2925373712 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2863701 | 7.79253 | 62850.974 | 94.96 | | ^1A1 | 2 | 0.3400620 | 9.25356 | 74634.975 | 95.02 | | ^1A1 | 3 | 0.4864193 | 13.23614 | 106756.691 | 92.49 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2627086 | 7.14867 | 57657.878 | 99.03 | | ^3A1 | 2 | 0.3109257 | 8.46072 | 68240.310 | 99.14 | | ^3A1 | 3 | 0.4538482 | 12.34984 | 99608.164 | 98.81 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2663290 | 7.24718 | 58452.449 | 93.99 | | ^1B1 | 2 | 0.3927434 | 10.68709 | 86197.205 | 94.76 | | ^1B1 | 3 | 0.5426364 | 14.76589 | 119094.920 | 84.03 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1899260 | 5.16815 | 41683.943 | 99.37 | | ^3B1 | 2 | 0.3500981 | 9.52666 | 76837.661 | 98.81 | | ^3B1 | 3 | 0.5473289 | 14.89358 | 120124.815 | 98.30 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2663290 | 7.24718 | 58452.449 | 93.99 | | ^1B2 | 2 | 0.3927434 | 10.68709 | 86197.205 | 94.76 | | ^1B2 | 3 | 0.5426364 | 14.76589 | 119094.920 | 84.03 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1899260 | 5.16815 | 41683.943 | 99.37 | | ^3B2 | 2 | 0.3500981 | 9.52666 | 76837.661 | 98.81 | | ^3B2 | 3 | 0.5473289 | 14.89358 | 120124.815 | 98.30 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4553060 | 12.38951 | 99928.123 | 68.51 | | ^1A2 | 2 | 0.5610924 | 15.26810 | 123145.537 | 29.88 | | ^1A2 | 3 | 0.6474809 | 17.61885 | 142105.626 | 5.98 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4677779 | 12.72888 | 102665.373 | 98.79 | | ^3A2 | 2 | 0.5115010 | 13.91865 | 112261.496 | 8.71 | | ^3A2 | 3 | 0.6514036 | 17.72559 | 142966.574 | 46.24 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.0061672582 2 ^1A1 -123.9524754014 3 ^1A1 -123.8061180926 1 ^3A1 -124.0298287463 2 ^3A1 -123.9816116373 3 ^3A1 -123.8386891788 1 ^1B1 -124.0262084168 2 ^1B1 -123.8997940018 3 ^1B1 -123.7499009843 1 ^3B1 -124.1026113500 2 ^3B1 -123.9424392230 3 ^3B1 -123.7452084358 1 ^1B2 -124.0262084168 2 ^1B2 -123.8997940018 3 ^1B2 -123.7499009843 1 ^3B2 -124.1026113500 2 ^3B2 -123.9424392230 3 ^3B2 -123.7452084358 1 ^1A2 -123.8372313386 2 ^1A2 -123.7314450146 3 ^1A2 -123.6450564902 1 ^3A2 -123.8247595084 2 ^3A2 -123.7810363544 3 ^3A2 -123.6411337242 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 83693.808 21138.697 Date and time (Linux) : Wed Jan 22 15:33:15 2020 Host name : nazare013.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 23 hours 15 minutes 0 seconds Total wall time used in DALTON: 5 hours 52 minutes 21 seconds Date and time (Linux) : Wed Jan 22 15:33:15 2020 Host name : nazare013.cluster