************************************************************************ *************** 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 21:02:36 2020 Host name : nazare087.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIF/QZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 1.200 ******************************************************************* *********** 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: 3.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 3 : "/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 0.32363627 Isotope 1 3 : 0.00000000 0.00000000 -0.87636373 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 --------------- Li 7.016005 F 18.998403 Total mass: 26.014408 amu Natural abundance: 92.500 % 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 ---------------------------------------------------------------------- Li 1 3.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] F 1 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] ---------------------------------------------------------------------- total: 2 12.0000 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 Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.8763637289 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.3236362711 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 Li z 3 2 F z 6 Symmetry B1 ( 2) 3 Li x 1 4 F x 4 Symmetry B2 ( 3) 5 Li y 2 6 F y 5 Interatomic separations (in Angstrom): -------------------------------------- Li F ------ ------ Li : 0.000000 F : 0.635013 0.000000 Max interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 0.6350 Angstrom ( 1.2000 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 Li 0.635013 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 2.066131 0.000000 1.000000 0.000000 IC 2.066131 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 244601.66 MHz ( 8.159033 cm-1) @ Nuclear repulsion energy : 22.500000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 60 32 32 16 Symmetry A1 ( 1) 1 Li s 1 2 Li s 2 3 Li s 3 4 Li s 4 5 Li s 5 6 Li pz 8 7 Li pz 11 8 Li pz 14 9 Li pz 17 10 Li dxx 18 11 Li dyy 21 12 Li dzz 23 13 Li dxx 24 14 Li dyy 27 15 Li dzz 29 16 Li dxx 30 17 Li dyy 33 18 Li dzz 35 19 Li fxxz 38 20 Li fyyz 43 21 Li fzzz 45 22 Li fxxz 48 23 Li fyyz 53 24 Li fzzz 55 25 Li g500 56 26 Li g500 59 27 Li g500 61 28 Li g500 66 29 Li g500 68 30 Li 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 Li px 6 62 Li px 9 63 Li px 12 64 Li px 15 65 Li dxz 20 66 Li dxz 26 67 Li dxz 32 68 Li fxxx 36 69 Li fxyy 39 70 Li fxzz 41 71 Li fxxx 46 72 Li fxyy 49 73 Li fxzz 51 74 Li g500 58 75 Li g500 63 76 Li 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 Li py 7 94 Li py 10 95 Li py 13 96 Li py 16 97 Li dyz 22 98 Li dyz 28 99 Li dyz 34 100 Li fxxy 37 101 Li fyyy 42 102 Li fyzz 44 103 Li fxxy 47 104 Li fyyy 52 105 Li fyzz 54 106 Li g500 60 107 Li g500 67 108 Li 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 Li dxy 19 126 Li dxy 25 127 Li dxy 31 128 Li fxyz 40 129 Li fxyz 50 130 Li g500 57 131 Li g500 62 132 Li 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 0.28363525 0.72092886 2.40475982 Time used in DERHAM is 0.12 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% ) HERMIT - Megabytes written: 133.668 Time used in TWOINT is 4.77 seconds Total CPU time used in HERMIT: 5.08 seconds Total wall time used in HERMIT: 2.55 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 -26.394731 -3.158043 -1.247899 -0.404883 -0.177688 -0.105956 Huckel EWMO eigenvalues for symmetry : 2 -0.747648 -0.112352 Huckel EWMO eigenvalues for symmetry : 3 -0.747648 -0.112352 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 21:02:38 2020 Host name : nazare087.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 12 @ 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 6 | 4 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 -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 12 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 1.24 seconds WALL time used in FORMSUP is 0.66 seconds @ 1 -103.771851089 5.91D+00 -1.04D+02 4 1 1 0 Virial theorem: -V/T = 1.897107 @ MULPOP Li 0.99; F -0.99; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -104.681075242 1.15D+00 -9.09D-01 4 1 1 0 Virial theorem: -V/T = 1.937375 @ MULPOP Li -0.20; F 0.20; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -104.820091764 4.44D-01 -1.39D-01 4 1 1 0 Virial theorem: -V/T = 1.937441 @ MULPOP Li -0.56; F 0.56; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -104.910005089 4.24D-01 -8.99D-02 4 1 1 0 Virial theorem: -V/T = 1.947634 @ MULPOP Li -0.79; F 0.79; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -104.960792266 3.79D-01 -5.08D-02 4 1 1 0 Virial theorem: -V/T = 1.949773 @ MULPOP Li -0.91; F 0.91; 5 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 6 -105.026949756 3.29D-01 -6.62D-02 4 1 1 0 Virial theorem: -V/T = 1.956928 @ MULPOP Li -1.14; F 1.14; 6 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 7 -105.045583094 1.75D-01 -1.86D-02 4 1 1 0 Virial theorem: -V/T = 1.957408 @ MULPOP Li -1.23; F 1.23; 7 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 8 -105.053178025 4.32D-02 -7.59D-03 4 1 1 0 Virial theorem: -V/T = 1.958021 @ MULPOP Li -1.32; F 1.32; ----------------------------------------------------------------------------- @ 9 -105.053331640 2.02D-02 -1.54D-04 4 1 1 0 Virial theorem: -V/T = 1.958417 @ MULPOP Li -1.32; F 1.32; ----------------------------------------------------------------------------- @ 10 -105.053367053 8.20D-03 -3.54D-05 4 1 1 0 Virial theorem: -V/T = 1.958661 @ MULPOP Li -1.33; F 1.33; ----------------------------------------------------------------------------- @ 11 -105.053373954 1.24D-03 -6.90D-06 4 1 1 0 Virial theorem: -V/T = 1.958602 @ MULPOP Li -1.33; F 1.33; ----------------------------------------------------------------------------- @ 12 -105.053374269 2.00D-04 -3.15D-07 4 1 1 0 Virial theorem: -V/T = 1.958602 @ MULPOP Li -1.33; F 1.33; ----------------------------------------------------------------------------- @ 13 -105.053374277 3.56D-05 -7.21D-09 4 1 1 0 Virial theorem: -V/T = 1.958600 @ MULPOP Li -1.33; F 1.33; ----------------------------------------------------------------------------- @ 14 -105.053374277 5.99D-06 -2.39D-10 4 1 1 0 Virial theorem: -V/T = 1.958600 @ MULPOP Li -1.33; F 1.33; ----------------------------------------------------------------------------- @ 15 -105.053374277 1.92D-06 -6.25D-12 4 1 1 0 Virial theorem: -V/T = 1.958600 @ MULPOP Li -1.33; F 1.33; ----------------------------------------------------------------------------- @ 16 -105.053374277 4.77D-07 -4.55D-13 4 1 1 0 @ *** DIIS converged in 16 iterations ! @ Converged SCF energy, gradient: -105.053374276880 4.77D-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 : 12 Orbital occupations : 4 1 1 0 Sym Hartree-Fock orbital energies 1 A1 -26.69732961 -3.51988242 -1.56714308 -0.26133035 0.02301843 0.04039409 0.10620857 0.11734053 0.17146492 0.17843473 0.24304685 0.30668662 0.41219846 0.45259539 0.47179998 0.49930579 0.55667404 0.67681774 0.83899922 0.93465266 0.95062857 1.14927770 1.16054803 1.25157255 2 B1 -1.11352833 0.03350822 0.11798776 0.17460697 0.32105322 0.45502369 0.48415958 0.49633129 0.68170192 0.96289529 1.07604432 1.23450708 1.26146203 1.34591714 1.36274569 1.75742842 2.18926706 2.50444125 3.68113987 4.01679892 4.56266869 3 B2 -1.11352833 0.03350822 0.11798776 0.17460697 0.32105322 0.45502369 0.48415958 0.49633129 0.68170192 0.96289529 1.07604432 1.23450708 1.26146203 1.34591714 1.36274569 1.75742842 2.18926706 2.50444125 3.68113987 4.01679892 4.56266869 4 A2 0.17146492 0.45259539 0.49930579 0.95062857 1.16054803 1.25157255 1.33870101 1.86173552 2.53230985 4.65643401 5.87236572 11.35938780 11.62185587 14.77119795 15.19256018 31.55366493 E(LUMO) : 0.02301843 au (symmetry 1) - E(HOMO) : -0.26133035 au (symmetry 1) ------------------------------------------ gap : 0.28434879 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.808 1.181 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -105.053374276880 @ Nuclear repulsion: 22.500000000000 @ Electronic energy: -127.553374276880 @ Final gradient norm: 0.000000477159 Date and time (Linux) : Wed Jan 22 21:02:39 2020 Host name : nazare087.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 Li :s 0.0014 -1.0665 0.1272 0.0673 -0.0339 -0.0430 -0.0413 2 Li :s 0.0042 -0.2719 -0.3687 0.3907 -0.0918 -0.1787 -0.0432 3 Li :s -0.0067 -0.9635 -0.0455 -0.1179 -17.8690 -20.3539 -32.4018 4 Li :s -0.0007 -0.8164 -0.0050 0.0503 37.6362 32.6387 74.7315 5 Li :s -0.0000 0.0258 -0.0002 -0.0716 -4.3439 -3.8883 -5.4889 6 Li :pz -0.0032 -0.3077 -0.0417 0.4802 -0.0653 -0.0815 0.2110 7 Li :pz 0.0046 0.2458 0.0417 0.0857 2.0242 -1.4036 6.4991 8 Li :pz 0.0001 0.0031 0.0012 -0.0135 0.5431 -0.7315 2.5175 9 Li :pz -0.0000 -0.0005 -0.0004 -0.0014 -0.8747 1.1073 -1.1653 10 Li :dxx -0.0002 0.0486 0.0193 -0.0377 -0.0427 0.0350 -0.2070 11 Li :dyy -0.0002 0.0486 0.0193 -0.0377 -0.0427 0.0350 -0.2070 12 Li :dzz -0.0007 -0.0061 0.0040 0.0440 0.0902 -0.0851 0.3873 13 Li :dxx 0.0016 0.2422 0.0061 -0.0522 -0.6949 0.2032 -1.8361 14 Li :dyy 0.0016 0.2422 0.0061 -0.0522 -0.6949 0.2032 -1.8361 15 Li :dzz 0.0018 0.2830 0.0051 -0.0666 -0.6933 0.1451 -2.3916 16 Li :dxx 0.0002 0.1282 0.0017 -0.0478 -4.1952 -3.5365 -8.7450 17 Li :dyy 0.0002 0.1282 0.0017 -0.0478 -4.1952 -3.5365 -8.7450 18 Li :dzz 0.0002 0.1263 0.0007 -0.0715 -4.2252 -3.4352 -8.6436 19 Li :fxxz -0.0006 -0.0284 0.0003 0.0160 -0.1295 0.0529 -0.3677 20 Li :fyyz -0.0006 -0.0284 0.0003 0.0160 -0.1295 0.0529 -0.3677 21 Li :fzzz -0.0008 -0.0405 -0.0054 0.0331 -0.1030 0.0120 -0.2677 22 Li :fxxz -0.0003 -0.0167 -0.0047 0.0013 -0.2066 0.1691 -0.6833 23 Li :fyyz -0.0003 -0.0167 -0.0047 0.0013 -0.2066 0.1691 -0.6833 24 Li :fzzz -0.0003 -0.0143 -0.0040 -0.0064 -0.2082 0.1705 -0.7048 26 Li :g500 -0.0001 -0.0072 0.0003 -0.0020 0.0194 -0.0024 0.0152 27 Li :g500 -0.0002 -0.0114 0.0011 0.0019 0.0257 -0.0103 0.0844 29 Li :g500 -0.0002 -0.0114 0.0011 0.0019 0.0257 -0.0103 0.0844 30 Li :g500 -0.0001 -0.0102 -0.0001 0.0055 0.0174 -0.0148 0.0841 31 F :s -1.0015 0.0111 0.0025 0.0043 -0.0022 0.0021 -0.0055 32 F :s -0.0087 -0.4435 -0.8760 0.3403 -0.0247 -0.0606 -0.0455 33 F :s -0.0018 -0.0574 -0.0088 0.0379 0.0132 -0.0526 0.0732 34 F :s 0.0035 0.2916 -0.0368 -0.0945 -0.2110 -0.0535 -0.5775 35 F :s 0.0131 0.6930 -0.1111 -0.4078 -1.3407 1.7516 -5.4521 36 F :pz 0.0140 0.3373 -0.4089 -0.5579 0.1387 0.1121 -0.1866 37 F :pz -0.0068 0.0082 0.0005 -0.0285 -0.0593 -0.0123 -0.1636 38 F :pz -0.0069 -0.2706 0.1375 0.0864 0.2909 0.0680 0.7967 39 F :pz -0.0039 -0.1588 0.1092 -0.0689 0.1464 0.0121 0.5261 43 F :dxx -0.0012 0.0109 -0.0044 -0.0010 0.0015 -0.0041 0.0037 44 F :dyy -0.0012 0.0109 -0.0044 -0.0010 0.0015 -0.0041 0.0037 45 F :dzz 0.0019 -0.0495 0.0070 0.0233 -0.0024 -0.0059 0.0126 46 F :dxx -0.0007 -0.0134 -0.0034 0.0059 -0.0168 -0.0493 -0.0094 47 F :dyy -0.0007 -0.0134 -0.0034 0.0059 -0.0168 -0.0493 -0.0094 48 F :dzz -0.0004 0.0254 0.0002 -0.0271 -0.0202 -0.0448 -0.0401 52 F :fxxz 0.0001 0.0088 -0.0056 -0.0077 -0.0226 -0.0071 -0.0596 53 F :fyyz 0.0001 0.0088 -0.0056 -0.0077 -0.0226 -0.0071 -0.0596 54 F :fzzz -0.0000 0.0060 -0.0074 -0.0041 -0.0224 -0.0075 -0.0569 Orbital 8 9 10 11 12 13 14 1 Li :s 0.1334 0.0000 -0.1565 0.0706 0.0358 0.0962 -0.0000 2 Li :s 0.5563 0.0000 -0.2985 0.5614 -0.2122 0.2935 -0.0000 3 Li :s -33.7288 0.0000 -32.7088 50.6123 14.9779 -58.2092 -0.0000 4 Li :s 51.3438 -0.0000 53.2787 -89.5157 -76.3352 87.3106 0.0000 5 Li :s -4.1855 0.0000 -3.5891 5.0991 3.4293 -4.2623 -0.0000 6 Li :pz 0.1819 0.0000 0.0756 0.1947 -0.1872 -0.0070 -0.0000 7 Li :pz -2.4700 0.0000 -1.4295 -0.8932 -18.0388 -6.8803 -0.0000 8 Li :pz -1.7807 0.0000 -1.1217 0.3344 -3.9513 -1.7426 -0.0000 9 Li :pz 0.8649 -0.0000 0.4376 -0.1204 1.0360 0.4410 0.0000 10 Li :dxx 0.0612 -0.4043 -0.1381 -0.0453 0.7167 -0.6186 0.7948 11 Li :dyy 0.0612 0.4043 -0.1381 -0.0453 0.7167 -0.6186 -0.7948 12 Li :dzz -0.3854 -0.0000 0.3003 0.5664 -1.1164 -0.9137 0.0000 13 Li :dxx 0.1528 1.8352 0.9326 1.1930 3.8339 2.9541 -3.6336 14 Li :dyy 0.1528 -1.8352 0.9326 1.1930 3.8339 2.9541 3.6336 15 Li :dzz 1.4689 -0.0000 -1.6640 -1.6274 6.1807 1.3253 0.0000 16 Li :dxx -5.4610 -0.9059 -6.5311 10.4205 10.1563 -10.9996 0.7909 17 Li :dyy -5.4610 0.9059 -6.5311 10.4205 10.1563 -10.9996 -0.7909 18 Li :dzz -6.0540 0.0000 -5.2630 11.3828 9.8217 -10.4758 -0.0000 19 Li :fxxz 0.0635 0.0141 0.0942 0.1417 0.9698 -0.0046 0.0982 20 Li :fyyz 0.0635 -0.0141 0.0942 0.1417 0.9698 -0.0046 -0.0982 21 Li :fzzz 0.0204 -0.0000 0.0405 0.1747 0.6593 -0.1548 0.0000 22 Li :fxxz 0.3611 -0.0338 0.1565 0.0374 1.9774 1.1018 -0.3090 23 Li :fyyz 0.3611 0.0338 0.1565 0.0374 1.9774 1.1018 0.3090 24 Li :fzzz 0.3076 -0.0000 0.2128 0.0232 2.0281 0.6338 0.0000 25 Li :g500 0.0228 -0.1408 -0.0659 -0.0510 0.0384 -0.1532 0.2698 26 Li :g500 0.0456 0.0000 -0.1317 -0.1020 0.0767 -0.3065 -0.0000 27 Li :g500 -0.0837 -0.1394 0.0632 0.1292 -0.1919 -0.3118 0.2693 28 Li :g500 0.0228 0.1408 -0.0659 -0.0510 0.0384 -0.1532 -0.2698 29 Li :g500 -0.0837 0.1394 0.0632 0.1292 -0.1919 -0.3118 -0.2693 30 Li :g500 -0.1167 -0.0000 0.1261 0.1890 -0.2566 -0.2166 0.0000 31 F :s 0.0063 0.0000 0.0089 0.0057 0.0136 0.0241 0.0000 32 F :s 0.1595 0.0000 0.0921 0.0788 -0.0937 -0.0477 0.0000 33 F :s -0.0714 -0.0000 -0.0856 -0.0081 -0.2257 -0.4346 -0.0000 34 F :s -0.4361 -0.0000 0.1328 0.6450 0.9465 -1.6924 -0.0000 35 F :s 4.0506 -0.0000 1.2615 -1.0304 16.0416 12.2081 0.0000 36 F :pz -0.3135 0.0000 -0.0187 -0.4858 -0.0212 -0.0162 -0.0000 37 F :pz -0.0428 -0.0000 -0.0446 0.1517 0.3123 -0.0916 0.0000 38 F :pz 0.1234 0.0000 0.2226 -0.7526 -1.5400 0.4795 -0.0000 39 F :pz -0.3346 0.0000 -0.0267 -0.4203 -1.3268 1.2651 -0.0000 42 F :dzz -0.0043 -0.0000 -0.0026 -0.0043 -0.0021 -0.0124 -0.0000 43 F :dxx -0.0044 -0.0021 -0.0079 0.0032 -0.0190 -0.0295 -0.0052 44 F :dyy -0.0044 0.0021 -0.0079 0.0032 -0.0190 -0.0295 0.0052 45 F :dzz -0.0032 -0.0000 -0.0003 -0.0009 -0.0153 -0.0434 -0.0000 46 F :dxx -0.1308 -0.0121 -0.0389 0.1093 -0.0820 -0.5695 -0.0440 47 F :dyy -0.1308 0.0121 -0.0389 0.1093 -0.0820 -0.5695 0.0440 48 F :dzz -0.1477 0.0000 -0.0734 0.0796 -0.0076 -0.6324 -0.0000 52 F :fxxz -0.0167 0.0014 -0.0204 0.0612 0.1110 -0.0399 0.0032 53 F :fyyz -0.0167 -0.0014 -0.0204 0.0612 0.1110 -0.0399 -0.0032 54 F :fzzz -0.0158 -0.0000 -0.0164 0.0637 0.1043 -0.0345 0.0000 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px -0.2173 0.0064 -0.0127 -0.0532 0.0083 -0.1201 -0.1130 2 Li :px 0.4482 1.5858 -4.6440 0.1164 -11.7394 -1.1142 -8.9610 3 Li :px 0.0124 0.7796 -2.8298 -0.2157 -3.5674 -0.7522 -0.6114 4 Li :px -0.0024 -1.3777 1.4098 0.0991 1.0253 0.2108 0.1130 5 Li :dxz -0.0452 0.2228 -0.8387 0.8392 -1.8742 -1.7003 -2.3291 6 Li :dxz 0.0312 0.1580 0.6142 -3.8240 -0.0991 6.2709 6.0513 7 Li :dxz -0.0042 -0.0870 -0.2982 1.8124 0.1459 -1.3566 -1.1426 8 Li :fxxx -0.0337 -0.0645 0.1785 0.0245 0.4393 0.1474 0.1035 9 Li :fxyy -0.0337 -0.0645 0.1785 0.0245 0.4393 0.1474 0.1035 10 Li :fxzz -0.0468 0.0440 -0.1201 0.0118 -0.3403 -0.2175 -0.0332 11 Li :fxxx -0.0345 -0.1822 0.5328 -0.0279 1.4323 0.0695 0.9961 12 Li :fxyy -0.0345 -0.1822 0.5328 -0.0279 1.4323 0.0695 0.9961 13 Li :fxzz -0.0296 -0.1498 0.4274 0.0669 1.0636 0.8105 -0.1289 14 Li :g500 -0.0016 0.0126 -0.1210 0.3076 -0.1974 -0.4530 -0.6783 15 Li :g500 -0.0016 0.0126 -0.1210 0.3076 -0.1974 -0.4530 -0.6783 16 Li :g500 -0.0034 0.0354 -0.1869 0.3140 -0.3716 -0.4723 -0.7916 17 F :px -1.0161 0.0439 0.1607 0.0073 -0.1986 -0.0826 -0.0123 18 F :px -0.0513 0.0591 -0.1310 -0.0780 -0.3282 -0.3742 0.3698 19 F :px 0.1809 -0.2456 0.5995 0.2952 1.3783 1.6446 -1.4929 20 F :px 0.1156 -0.9162 2.6759 -0.3243 7.1851 -0.0844 6.3848 22 F :dxz 0.0189 -0.0001 -0.0035 -0.0004 -0.0025 0.0158 0.0079 23 F :dxz 0.0181 0.0227 -0.0623 -0.0249 -0.1576 0.0346 -0.0237 27 F :fxxx -0.0159 0.0200 -0.0473 -0.0242 -0.1083 -0.1517 0.1465 28 F :fxyy -0.0159 0.0200 -0.0473 -0.0242 -0.1083 -0.1517 0.1465 29 F :fxzz -0.0250 0.0202 -0.0453 -0.0246 -0.1078 -0.1575 0.1543 Orbital 8 9 10 11 1 Li :px 0.0000 0.2894 0.2570 -0.3290 2 Li :px -0.0000 28.9210 -31.2423 -6.9422 3 Li :px -0.0000 2.9439 -1.5278 0.7439 4 Li :px 0.0000 -0.6573 0.2890 -0.2094 5 Li :dxz -0.0000 3.0526 -6.5695 0.6008 6 Li :dxz -0.0000 3.7130 9.0828 -4.4749 7 Li :dxz -0.0000 -0.6253 -1.1309 0.5379 8 Li :fxxx 0.0830 -0.9640 1.0334 0.1103 9 Li :fxyy -0.2490 -0.9640 1.0334 0.1103 10 Li :fxzz 0.0000 0.5753 -0.6875 0.5599 11 Li :fxxx -0.2636 -2.7936 2.6554 0.4164 12 Li :fxyy 0.7909 -2.7936 2.6554 0.4164 13 Li :fxzz 0.0000 -2.1590 1.9255 -0.3427 14 Li :g500 -0.0044 0.1689 -1.4429 0.0694 15 Li :g500 0.0133 0.1689 -1.4429 0.0694 16 Li :g500 -0.0000 0.4743 -1.7134 0.3479 17 F :px 0.0000 -0.4375 0.0602 -0.3231 18 F :px -0.0000 0.5348 -0.2368 0.9051 19 F :px 0.0000 -2.4032 1.1343 -4.0109 20 F :px 0.0000 -15.6318 18.3863 6.1768 21 F :dxz 0.0000 -0.0069 -0.0023 0.0178 22 F :dxz 0.0000 0.0061 -0.0256 0.0049 23 F :dxz -0.0000 0.3443 -0.3915 -0.2272 24 F :fxxx 0.0005 -0.0006 0.0018 0.0132 25 F :fxyy -0.0015 -0.0006 0.0018 0.0132 27 F :fxxx -0.0032 0.1696 -0.0656 0.3826 28 F :fxyy 0.0095 0.1696 -0.0656 0.3826 29 F :fxzz -0.0000 0.1605 -0.0451 0.3986 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py -0.2173 0.0064 -0.0127 -0.0532 0.0083 -0.1201 -0.1130 2 Li :py 0.4482 1.5858 -4.6440 0.1164 -11.7394 -1.1142 -8.9610 3 Li :py 0.0124 0.7796 -2.8298 -0.2157 -3.5674 -0.7522 -0.6114 4 Li :py -0.0024 -1.3777 1.4098 0.0991 1.0253 0.2108 0.1130 5 Li :dyz -0.0452 0.2228 -0.8387 0.8392 -1.8742 -1.7003 -2.3291 6 Li :dyz 0.0312 0.1580 0.6142 -3.8240 -0.0991 6.2709 6.0513 7 Li :dyz -0.0042 -0.0870 -0.2982 1.8124 0.1459 -1.3566 -1.1426 8 Li :fxxy -0.0337 -0.0645 0.1785 0.0245 0.4393 0.1474 0.1035 9 Li :fyyy -0.0337 -0.0645 0.1785 0.0245 0.4393 0.1474 0.1035 10 Li :fyzz -0.0468 0.0440 -0.1201 0.0118 -0.3403 -0.2175 -0.0332 11 Li :fxxy -0.0345 -0.1822 0.5328 -0.0279 1.4323 0.0695 0.9961 12 Li :fyyy -0.0345 -0.1822 0.5328 -0.0279 1.4323 0.0695 0.9961 13 Li :fyzz -0.0296 -0.1498 0.4274 0.0669 1.0636 0.8105 -0.1289 14 Li :g500 -0.0016 0.0126 -0.1210 0.3076 -0.1974 -0.4530 -0.6783 15 Li :g500 -0.0016 0.0126 -0.1210 0.3076 -0.1974 -0.4530 -0.6783 16 Li :g500 -0.0034 0.0354 -0.1869 0.3140 -0.3716 -0.4723 -0.7916 17 F :py -1.0161 0.0439 0.1607 0.0073 -0.1986 -0.0826 -0.0123 18 F :py -0.0513 0.0591 -0.1310 -0.0780 -0.3282 -0.3742 0.3698 19 F :py 0.1809 -0.2456 0.5995 0.2952 1.3783 1.6446 -1.4929 20 F :py 0.1156 -0.9162 2.6759 -0.3243 7.1851 -0.0844 6.3848 22 F :dyz 0.0189 -0.0001 -0.0035 -0.0004 -0.0025 0.0158 0.0079 23 F :dyz 0.0181 0.0227 -0.0623 -0.0249 -0.1576 0.0346 -0.0237 27 F :fxxy -0.0159 0.0200 -0.0473 -0.0242 -0.1083 -0.1517 0.1465 28 F :fyyy -0.0159 0.0200 -0.0473 -0.0242 -0.1083 -0.1517 0.1465 29 F :fyzz -0.0250 0.0202 -0.0453 -0.0246 -0.1078 -0.1575 0.1543 Orbital 8 9 10 11 1 Li :py -0.0000 0.2894 0.2570 -0.3290 2 Li :py 0.0000 28.9210 -31.2423 -6.9422 3 Li :py 0.0000 2.9439 -1.5278 0.7439 4 Li :py -0.0000 -0.6573 0.2890 -0.2094 5 Li :dyz 0.0000 3.0526 -6.5695 0.6008 6 Li :dyz -0.0000 3.7130 9.0828 -4.4749 7 Li :dyz -0.0000 -0.6253 -1.1309 0.5379 8 Li :fxxy -0.2490 -0.9640 1.0334 0.1103 9 Li :fyyy 0.0830 -0.9640 1.0334 0.1103 10 Li :fyzz 0.0000 0.5753 -0.6875 0.5599 11 Li :fxxy 0.7909 -2.7936 2.6554 0.4164 12 Li :fyyy -0.2636 -2.7936 2.6554 0.4164 13 Li :fyzz -0.0000 -2.1590 1.9255 -0.3427 14 Li :g500 0.0133 0.1689 -1.4429 0.0694 15 Li :g500 -0.0044 0.1689 -1.4429 0.0694 16 Li :g500 0.0000 0.4743 -1.7134 0.3479 17 F :py 0.0000 -0.4375 0.0602 -0.3231 18 F :py 0.0000 0.5348 -0.2368 0.9051 19 F :py -0.0000 -2.4032 1.1343 -4.0109 20 F :py -0.0000 -15.6318 18.3863 6.1768 21 F :dyz 0.0000 -0.0069 -0.0023 0.0178 22 F :dyz 0.0000 0.0061 -0.0256 0.0049 23 F :dyz 0.0000 0.3443 -0.3915 -0.2272 24 F :fxxy -0.0015 -0.0006 0.0018 0.0132 25 F :fyyy 0.0005 -0.0006 0.0018 0.0132 27 F :fxxy 0.0095 0.1696 -0.0656 0.3826 28 F :fyyy -0.0032 0.1696 -0.0656 0.3826 29 F :fyzz 0.0000 0.1605 -0.0451 0.3986 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :dxy 0.8087 -1.5897 0.7889 -2.9927 -0.3038 -0.0000 0.3597 2 Li :dxy -3.6705 7.2671 -4.3199 10.9777 2.7009 0.0000 -1.9951 3 Li :dxy 1.8118 -1.5817 0.8312 -1.4158 -0.2911 -0.0000 0.2111 4 Li :fxyz -0.0281 -0.1964 -0.5118 -0.2954 1.1514 -0.0000 -1.3389 5 Li :fxyz 0.0676 0.6180 1.2043 0.2183 -0.6855 0.0000 0.8288 6 Li :g500 0.2815 -0.5396 0.3377 -1.0012 -0.3766 -0.2887 0.1446 7 Li :g500 0.2815 -0.5396 0.3377 -1.0012 -0.3766 0.2887 0.1446 8 Li :g500 0.2789 -0.5386 0.3202 -1.0570 0.3207 -0.0000 0.5655 9 F :dxy 0.0001 0.0027 -0.0045 -0.0094 0.0178 0.0000 -0.0087 10 F :dxy 0.0043 0.0105 0.0149 -0.0190 -0.0300 0.0000 0.0020 11 F :dxy 0.0242 0.0880 0.1605 -0.0502 -0.4497 -0.0000 0.0875 13 F :fxyz -0.0027 -0.0064 -0.0081 0.0182 0.0116 0.0000 -0.0260 14 F :g500 -0.0005 -0.0009 -0.0046 -0.0022 0.0143 0.0002 -0.0045 15 F :g500 -0.0005 -0.0009 -0.0046 -0.0022 0.0143 -0.0002 -0.0045 16 F :g500 -0.0004 0.0003 -0.0053 -0.0043 0.0147 0.0000 -0.0048 Orbital 8 9 10 1 Li :dxy 1.1707 1.3482 0.0383 2 Li :dxy -9.9850 3.1704 3.3425 3 Li :dxy 0.9801 -0.2631 -0.3107 4 Li :fxyz 0.3622 1.4813 0.0011 5 Li :fxyz -0.1825 -0.6028 -0.0312 6 Li :g500 1.0820 -0.4409 -0.3692 7 Li :g500 1.0820 -0.4409 -0.3692 8 Li :g500 1.1339 -0.1073 -0.4827 9 F :dxy -0.0152 0.0048 -0.0597 10 F :dxy -0.0434 -0.2029 0.0163 11 F :dxy -0.2946 -2.2061 -0.0440 12 F :fxyz 0.0070 -0.0013 -0.0771 13 F :fxyz 0.0078 0.0025 1.1110 14 F :g500 0.0014 0.0349 -0.0354 15 F :g500 0.0014 0.0349 -0.0354 16 F :g500 -0.0042 0.0315 -0.0543 Total CPU time used in SIRIUS : 2.90 seconds Total wall time used in SIRIUS : 1.23 seconds Date and time (Linux) : Wed Jan 22 21:02:39 2020 Host name : nazare087.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 * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.6973 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -3.5199 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 174 Number of t2 amplitudes : 37780 Total number of amplitudes in ccsd : 37954 Iter. 1: Coupled cluster MP2 energy : -105.3313294395017721 Iter. 1: Coupled cluster CC2 energy : -105.3310770652971797 Iter. 2: Coupled cluster CC2 energy : -105.3365499657487163 Iter. 3: Coupled cluster CC2 energy : -105.3386347208015650 Iter. 4: Coupled cluster CC2 energy : -105.3383694185222055 Iter. 5: Coupled cluster CC2 energy : -105.3383162230683894 Iter. 6: Coupled cluster CC2 energy : -105.3383861446530148 Iter. 7: Coupled cluster CC2 energy : -105.3383777817205242 Iter. 8: Coupled cluster CC2 energy : -105.3383734179629414 Iter. 9: Coupled cluster CC2 energy : -105.3383742575920934 Iter. 10: Coupled cluster CC2 energy : -105.3383746364253568 Iter. 11: Coupled cluster CC2 energy : -105.3383748117930878 Iter. 12: Coupled cluster CC2 energy : -105.3383748523171306 Iter. 13: Coupled cluster CC2 energy : -105.3383748571220337 CC2 energy converged to within 0.10D-07 is -105.338374857122 Final 2-norm of the CC vector function: 2.46517529D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -105.0533742769 Total MP2 energy: -105.3313294395 Total CC2 energy: -105.3383748571 +--------------------------------------------+ ! 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: 37954 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no. 58 Start vector guessed from diagonal ... selected element no. 59 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1544918578 4.2039372993 2 0.1728791587 4.7042812087 3 0.2004796930 5.4553299532 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.183882999345428 @@ 1 2 -105.165495698443593 @@ 1 3 -105.137895164096378 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0714 % Double Excitation Contribution : 6.9286 % ||T1||/||T2|| : 3.6651 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.830137 | | 1 1 | 2 2 | 58 | | -0.235622 | | 1 1 | 3 2 | 59 | | -0.403248 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | -0.095435 | | 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | 0.135120 | | 1 1 1 1 | 4 1 2 2 | 60 57 | 1827 | 0.080966 | | 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | 0.091491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.192947 Printed all double excitations greater than 0.052645 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.7043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8527 % Double Excitation Contribution : 5.1473 % ||T1||/||T2|| : 4.2927 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.217582 | | 1 1 | 2 2 | 58 | | 0.675300 | | 1 1 | 4 2 | 60 | | -0.586366 | | 1 1 | 7 2 | 63 | | -0.198936 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | -0.074658 | | 1 1 1 1 | 4 1 2 2 | 60 57 | 1827 | 0.053154 | | 1 1 1 1 | 2 2 2 2 | 58 58 | 1711 | -0.049688 | | 1 1 1 1 | 3 2 2 2 | 59 58 | 1769 | 0.065187 | | 1 1 1 1 | 4 2 2 2 | 60 58 | 1828 | 0.096108 | | 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | 0.056266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.194785 Printed all double excitations greater than 0.045375 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.4553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9327 % Double Excitation Contribution : 6.0673 % ||T1||/||T2|| : 3.9347 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.279686 | | 1 1 | 2 2 | 58 | | 0.553663 | | 1 1 | 3 2 | 59 | | 0.199569 | | 1 1 | 4 2 | 60 | | 0.469404 | | 1 1 | 6 2 | 62 | | -0.391617 | | 1 1 | 7 2 | 63 | | 0.330511 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | -0.090028 | | 1 1 1 1 | 2 2 2 2 | 58 58 | 1711 | -0.062022 | | 1 1 1 1 | 3 2 2 2 | 59 58 | 1769 | 0.052385 | | 1 1 1 1 | 4 2 2 2 | 60 58 | 1828 | 0.083312 | | 1 1 1 1 | 6 2 2 2 | 62 58 | 1949 | 0.053275 | | 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | 0.080045 | | 1 1 1 1 | 4 3 2 2 | 60 59 | 1829 | 0.051613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.193838 Printed all double excitations greater than 0.049264 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 75734 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no. 58 Start vector guessed from diagonal ... selected element no. 59 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0680858869 1.8527112289 2 0.1413496485 3.8463195925 3 0.1971071217 5.3635576194 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.270288970176850 @@ 1 2 -105.197025208651013 @@ 1 3 -105.141267735412782 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.8527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6366 % Double Excitation Contribution (+/-): 0.0753 % / 0.2881 % ||T1||/||T2|| : 16.5580 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | -0.220452 | | 1 1 | 2 2 | 58 | | -0.351538 | | 1 1 | 3 2 | 59 | | 0.207888 | | 1 1 | 4 2 | 60 | | 0.677957 | | 1 1 | 7 2 | 63 | | 0.512963 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | -0.012439 | | 1 1 1 1 | 4 3 2 2 | 60 59 | (-) 1829 | -0.012580 | | 1 1 1 1 | 7 4 2 2 | 63 60 | (-) 2013 | 0.015291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.199636 Printed all double excitations greater than 0.012057 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.8463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8143 % Double Excitation Contribution (+/-): 0.1083 % / 1.0774 % ||T1||/||T2|| : 9.1291 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.777719 | | 1 1 | 2 2 | 58 | | -0.255047 | | 1 1 | 3 2 | 59 | | -0.493580 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | -0.036185 | | 1 1 1 1 | 3 1 2 2 | 59 57 | (-) 1768 | 0.025708 | | 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | 0.049009 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.039137 | | 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | -0.022520 | | 1 1 1 1 | 4 3 2 2 | 60 59 | (-) 1829 | -0.025609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.198811 Printed all double excitations greater than 0.021778 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.3636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1594 % Double Excitation Contribution (+/-): 0.1057 % / 1.7349 % ||T1||/||T2|| : 7.3027 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.275780 | | 1 1 | 2 2 | 58 | | 0.821270 | | 1 1 | 4 2 | 60 | | 0.237987 | | 1 1 | 6 2 | 62 | | -0.269772 | | 1 1 | 7 2 | 63 | | 0.264090 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.032274 | | 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | 0.029848 | | 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | 0.046449 | | 1 1 1 1 | 4 2 2 2 | 60 58 | (-) 1828 | 0.070658 | | 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | 0.056329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.198151 Printed all double excitations greater than 0.027134 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 36046 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1574454857 4.2843096035 2 0.2339394243 6.3658155571 3 0.2576679716 7.0115021731 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.180929371424014 @@ 2 2 -105.104435432800145 @@ 2 3 -105.080706885547087 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5478 % Double Excitation Contribution : 7.4522 % ||T1||/||T2|| : 3.5240 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.827503 | | 2 1 | 2 2 | 33 | | 0.477098 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | -0.094730 | | 1 1 2 1 | 30 41 1 1 | 92 41 | 5452 | -0.068398 | | 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | 0.096744 | | 1 1 2 1 | 32 41 1 1 | 94 41 | 5454 | 0.117868 | | 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | 0.095678 | | 4 1 3 1 | 16 42 1 1 | 134 42 | 5628 | 0.062645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.192404 Printed all double excitations greater than 0.054598 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4710 % Double Excitation Contribution : 7.5290 % ||T1||/||T2|| : 3.5046 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | -0.483808 | | 2 1 | 2 2 | 33 | | 0.797393 | | 2 1 | 4 2 | 35 | | -0.208131 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.097409 | | 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | 0.073741 | | 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | -0.061552 | | 1 1 2 1 | 32 41 1 1 | 94 41 | 5454 | -0.071661 | | 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | -0.059048 | | 4 1 3 1 | 13 42 1 1 | 131 42 | 5625 | -0.072314 | | 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | 0.087919 | | 4 1 3 1 | 16 42 1 1 | 134 42 | 5628 | 0.111473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.192324 Printed all double excitations greater than 0.054878 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.0115 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9175 % Double Excitation Contribution : 7.0825 % ||T1||/||T2|| : 3.6221 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 34 | | 0.943289 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 44 2 1 | 37 44 | 5799 | -0.086411 | | 2 1 1 1 | 7 44 2 1 | 38 44 | 5800 | -0.068410 | | 2 1 1 1 | 8 44 2 1 | 39 44 | 5801 | 0.093496 | | 2 1 1 1 | 9 44 2 1 | 40 44 | 5802 | 0.118633 | | 2 1 1 1 | 12 44 2 1 | 43 44 | 5805 | 0.107135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.192787 Printed all double excitations greater than 0.053226 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 71958 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1489305591 4.0526066654 2 0.2249025497 6.1199096893 3 0.2554750139 6.9518287601 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.189444297979492 @@ 2 2 -105.113472307436439 @@ 2 3 -105.082899843191271 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6899 % Double Excitation Contribution (+/-): 0.0981 % / 1.2120 % ||T1||/||T2|| : 8.6792 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.783915 | | 2 1 | 2 2 | 33 | | 0.564168 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.035485 | | 1 1 2 1 | 30 41 1 1 | 92 41 | (-) 5452 | 0.025572 | | 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.038290 | | 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | -0.045326 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.042363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.198686 Printed all double excitations greater than 0.022892 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1646 % Double Excitation Contribution (+/-): 0.1023 % / 1.7330 % ||T1||/||T2|| : 7.3133 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | -0.587706 | | 2 1 | 2 2 | 33 | | 0.697254 | | 2 1 | 3 2 | 34 | | 0.248226 | | 2 1 | 4 2 | 35 | | -0.281582 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.032277 | | 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | -0.038231 | | 1 1 2 1 | 30 41 1 1 | 92 41 | (-) 5452 | -0.027557 | | 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | 0.041820 | | 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | 0.049908 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.041434 | | 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | 0.034478 | | 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | -0.030850 | | 4 1 3 1 | 16 42 1 1 | 134 42 | (-) 5628 | -0.037323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.198156 Printed all double excitations greater than 0.027095 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9518 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5174 % Double Excitation Contribution (+/-): 0.1069 % / 1.3757 % ||T1||/||T2|| : 8.1515 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 33 | | -0.302978 | | 2 1 | 3 2 | 34 | | 0.924237 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 44 2 1 | 37 44 | (-) 5799 | 0.039848 | | 2 1 1 1 | 7 44 2 1 | 38 44 | (-) 5800 | 0.026944 | | 2 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | -0.043437 | | 2 1 1 1 | 9 44 2 1 | 40 44 | (-) 5802 | -0.050139 | | 2 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | -0.047567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.198512 Printed all double excitations greater than 0.024353 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 36046 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1574454857 4.2843096035 2 0.2339394243 6.3658155571 3 0.2576679716 7.0115021731 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.180929371424014 @@ 3 2 -105.104435432800145 @@ 3 3 -105.080706885546988 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5478 % Double Excitation Contribution : 7.4522 % ||T1||/||T2|| : 3.5240 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.827503 | | 3 1 | 2 2 | 33 | | 0.477098 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | -0.094730 | | 1 1 3 1 | 14 41 1 1 | 92 41 | 5452 | -0.068398 | | 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | 0.096744 | | 1 1 3 1 | 16 41 1 1 | 94 41 | 5454 | 0.117868 | | 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | 0.095678 | | 1 1 3 1 | 56 42 1 1 | 134 42 | 5628 | 0.062645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.192404 Printed all double excitations greater than 0.054598 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4710 % Double Excitation Contribution : 7.5290 % ||T1||/||T2|| : 3.5046 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | -0.483808 | | 3 1 | 2 2 | 33 | | 0.797393 | | 3 1 | 4 2 | 35 | | -0.208131 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.097409 | | 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | 0.073741 | | 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | -0.061552 | | 1 1 3 1 | 16 41 1 1 | 94 41 | 5454 | -0.071661 | | 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | -0.059048 | | 1 1 3 1 | 53 42 1 1 | 131 42 | 5625 | -0.072314 | | 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | 0.087919 | | 1 1 3 1 | 56 42 1 1 | 134 42 | 5628 | 0.111473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.192324 Printed all double excitations greater than 0.054878 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.0115 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9175 % Double Excitation Contribution : 7.0825 % ||T1||/||T2|| : 3.6221 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 34 | | 0.943289 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 44 2 1 | 37 44 | 5799 | -0.086411 | | 3 1 1 1 | 7 44 2 1 | 38 44 | 5800 | -0.068410 | | 3 1 1 1 | 8 44 2 1 | 39 44 | 5801 | 0.093496 | | 3 1 1 1 | 9 44 2 1 | 40 44 | 5802 | 0.118633 | | 3 1 1 1 | 12 44 2 1 | 43 44 | 5805 | 0.107135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.192787 Printed all double excitations greater than 0.053226 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 71958 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1489305591 4.0526066654 2 0.2249025497 6.1199096893 3 0.2554750139 6.9518287601 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.189444297979492 @@ 3 2 -105.113472307436467 @@ 3 3 -105.082899843191143 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6899 % Double Excitation Contribution (+/-): 0.0981 % / 1.2120 % ||T1||/||T2|| : 8.6792 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.783915 | | 3 1 | 2 2 | 33 | | 0.564168 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.035485 | | 1 1 3 1 | 14 41 1 1 | 92 41 | (-) 5452 | 0.025572 | | 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.038290 | | 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | -0.045326 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.042363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.198686 Printed all double excitations greater than 0.022892 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1646 % Double Excitation Contribution (+/-): 0.1023 % / 1.7330 % ||T1||/||T2|| : 7.3133 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | -0.587706 | | 3 1 | 2 2 | 33 | | 0.697254 | | 3 1 | 3 2 | 34 | | 0.248226 | | 3 1 | 4 2 | 35 | | -0.281582 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.032277 | | 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | -0.038231 | | 1 1 3 1 | 14 41 1 1 | 92 41 | (-) 5452 | -0.027557 | | 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | 0.041820 | | 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | 0.049908 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.041434 | | 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | 0.034478 | | 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | -0.030850 | | 1 1 3 1 | 56 42 1 1 | 134 42 | (-) 5628 | -0.037323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.198156 Printed all double excitations greater than 0.027095 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9518 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5174 % Double Excitation Contribution (+/-): 0.1069 % / 1.3757 % ||T1||/||T2|| : 8.1515 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 33 | | -0.302978 | | 3 1 | 3 2 | 34 | | 0.924237 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 44 2 1 | 37 44 | (-) 5799 | 0.039848 | | 3 1 1 1 | 7 44 2 1 | 38 44 | (-) 5800 | 0.026944 | | 3 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | -0.043437 | | 3 1 1 1 | 9 44 2 1 | 40 44 | (-) 5802 | -0.050139 | | 3 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | -0.047567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.198512 Printed all double excitations greater than 0.024353 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 34406 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2567385976 6.9862126202 2 0.4930113779 13.4155220240 3 0.5374003598 14.6234076652 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.081636259543885 @@ 4 2 -104.845363479220026 @@ 4 3 -104.800974497318066 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0758 % Double Excitation Contribution : 6.9242 % ||T1||/||T2|| : 3.6663 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | 0.952388 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 31 2 1 | 21 31 | 20797 | -0.091997 | | 4 1 1 1 | 6 31 2 1 | 22 31 | 20798 | -0.068504 | | 4 1 1 1 | 7 31 2 1 | 23 31 | 20799 | 0.100625 | | 4 1 1 1 | 8 31 2 1 | 24 31 | 20800 | 0.127706 | | 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | 0.104284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.192952 Printed all double excitations greater than 0.052628 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9869 % Double Excitation Contribution : 6.0131 % ||T1||/||T2|| : 3.9535 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 18 | | -0.950177 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 33 1 1 | 7 33 | 20971 | 0.072193 | | 4 1 1 1 | 9 33 1 1 | 9 33 | 20973 | -0.087140 | | 4 1 1 1 | 10 33 1 1 | 10 33 | 20974 | -0.093680 | | 4 1 1 1 | 13 33 1 1 | 13 33 | 20977 | -0.093897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.193894 Printed all double excitations greater than 0.049043 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3955 % Double Excitation Contribution : 7.6045 % ||T1||/||T2|| : 3.4857 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 3 2 | 19 | | 0.953508 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 24 34 1 1 | 87 34 | 21145 | -0.063987 | | 2 1 3 1 | 25 34 1 1 | 88 34 | 21146 | -0.062975 | | 2 1 3 1 | 26 34 1 1 | 89 34 | 21147 | 0.069838 | | 2 1 3 1 | 27 34 1 1 | 90 34 | 21148 | 0.122366 | | 2 1 3 1 | 30 34 1 1 | 93 34 | 21151 | 0.108043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.192245 Printed all double excitations greater than 0.055153 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 68718 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2583402325 7.0297953227 2 0.4930322340 13.4160895477 3 0.5404208302 14.7055988461 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.080034624649045 @@ 4 2 -104.845342623104600 @@ 4 3 -104.797954026903724 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4861 % Double Excitation Contribution (+/-): 0.1050 % / 1.4089 % ||T1||/||T2|| : 8.0658 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | 0.978472 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 31 2 1 | 21 31 | (-) 20797 | 0.042309 | | 4 1 1 1 | 6 31 2 1 | 22 31 | (-) 20798 | 0.031084 | | 4 1 1 1 | 7 31 2 1 | 23 31 | (-) 20799 | -0.045788 | | 4 1 1 1 | 8 31 2 1 | 24 31 | (-) 20800 | -0.056329 | | 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | -0.052409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.198480 Printed all double excitations greater than 0.024608 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6752 % Double Excitation Contribution (+/-): 0.0989 % / 1.2259 % ||T1||/||T2|| : 8.6302 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 18 | | -0.970041 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 8 31 2 1 | 24 31 | (-) 20800 | -0.025981 | | 4 1 1 1 | 7 33 1 1 | 7 33 | (-) 20971 | -0.035387 | | 4 1 1 1 | 8 33 1 1 | 8 33 | (-) 20972 | -0.023317 | | 4 1 1 1 | 9 33 1 1 | 9 33 | (-) 20973 | 0.039888 | | 4 1 1 1 | 10 33 1 1 | 10 33 | (-) 20974 | 0.043323 | | 4 1 1 1 | 13 33 1 1 | 13 33 | (-) 20977 | 0.040146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.198671 Printed all double excitations greater than 0.023020 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6003 % Double Excitation Contribution (+/-): 0.1008 % / 1.2988 % ||T1||/||T2|| : 8.3932 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 3 2 | 19 | | 0.982326 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 35 1 1 | 5 35 | (-) 21157 | -0.024060 | | 2 1 3 1 | 24 34 1 1 | 87 34 | (-) 21145 | 0.033460 | | 2 1 3 1 | 25 34 1 1 | 88 34 | (-) 21146 | 0.028996 | | 2 1 3 1 | 26 34 1 1 | 89 34 | (-) 21147 | -0.036325 | | 2 1 3 1 | 27 34 1 1 | 90 34 | (-) 21148 | -0.054347 | | 2 1 3 1 | 30 34 1 1 | 93 34 | (-) 21151 | -0.049690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.198595 Printed all double excitations greater than 0.023662 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 174 Number of t2 amplitudes : 37780 Total number of amplitudes in ccsd : 37954 Iter. 1: Coupled cluster RSTAR energy : -105.3383748571220337 Iter. 1: Coupled cluster CCSD energy : -105.3356556091573566 Iter. 2: Coupled cluster CCSD energy : -105.3407580385611766 Iter. 3: Coupled cluster CCSD energy : -105.3420541168403162 Iter. 4: Coupled cluster CCSD energy : -105.3418762396161696 Iter. 5: Coupled cluster CCSD energy : -105.3419688780647618 Iter. 6: Coupled cluster CCSD energy : -105.3419700286675180 Iter. 7: Coupled cluster CCSD energy : -105.3419722894616086 Iter. 8: Coupled cluster CCSD energy : -105.3419719783854447 Iter. 9: Coupled cluster CCSD energy : -105.3419722587170924 Iter. 10: Coupled cluster CCSD energy : -105.3419721862976104 Iter. 11: Coupled cluster CCSD energy : -105.3419722567926300 Iter. 12: Coupled cluster CCSD energy : -105.3419723127973811 Iter. 13: Coupled cluster CCSD energy : -105.3419723157552426 CCSD energy converged to within 0.10D-07 is -105.341972315755 Final 2-norm of the CC vector function: 5.52479687D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -105.0533742769 Total RSTAR energy: -105.3383748571 Total CCSD energy: -105.3419723158 +--------------------------------------------+ ! 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: 37954 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 0.1530545948 4.1648273833 2 0.1714335722 4.6649448000 3 0.1990654783 5.4168472119 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.188917720988044 @@ 1 2 -105.170538743540234 @@ 1 3 -105.142906837493513 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6880 % Double Excitation Contribution : 11.3120 % ||T1||/||T2|| : 2.8000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.801707 | | 1 1 | 2 2 | 58 | | -0.200037 | | 1 1 | 3 2 | 59 | | -0.412400 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | -0.082111 | | 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | 0.139772 | | 1 1 1 1 | 4 1 2 2 | 60 57 | 1827 | 0.138088 | | 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | 0.146343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.188349 Printed all double excitations greater than 0.067267 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.6649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9285 % Double Excitation Contribution : 10.0715 % ||T1||/||T2|| : 2.9881 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 58 | | 0.731363 | | 1 1 | 4 2 | 60 | | -0.536657 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | -0.080530 | | 1 1 1 1 | 4 1 2 2 | 60 57 | 1827 | 0.065372 | | 1 1 1 1 | 2 2 2 2 | 58 58 | 1711 | -0.068351 | | 1 1 1 1 | 3 2 2 2 | 59 58 | 1769 | 0.083161 | | 1 1 1 1 | 4 2 2 2 | 60 58 | 1828 | 0.169464 | | 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | 0.125756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9433 Printed all single excitations greater than 0.189661 Printed all double excitations greater than 0.063471 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.4168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3510 % Double Excitation Contribution : 9.6490 % ||T1||/||T2|| : 3.0600 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.313316 | | 1 1 | 2 2 | 58 | | 0.441017 | | 1 1 | 4 2 | 60 | | 0.507174 | | 1 1 | 6 2 | 62 | | -0.412824 | | 1 1 | 7 2 | 63 | | 0.337131 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | -0.083339 | | 1 1 1 1 | 4 2 2 2 | 60 58 | 1828 | 0.112353 | | 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | 0.126361 | | 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | 0.065827 | | 1 1 1 1 | 6 4 2 2 | 62 60 | 1951 | -0.062866 | | 1 1 1 1 | 7 6 2 2 | 63 62 | 2015 | -0.069534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9395 Printed all single excitations greater than 0.190106 Printed all double excitations greater than 0.062126 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 75734 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 0.0681980987 1.8557646669 2 0.1392574853 3.7893889379 3 0.1925685060 5.2400556042 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.273774217027352 @@ 1 2 -105.202714830409477 @@ 1 3 -105.149403809731126 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.8558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5548 % Double Excitation Contribution (+/-): 0.0710 % / 0.3742 % ||T1||/||T2|| : 14.9541 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | -0.207376 | | 1 1 | 2 2 | 58 | | -0.356018 | | 1 1 | 4 2 | 60 | | 0.680952 | | 1 1 | 7 2 | 63 | | 0.513658 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | -0.016383 | | 1 1 1 1 | 4 3 2 2 | 60 59 | (-) 1829 | -0.016914 | | 1 1 1 1 | 7 4 2 2 | 63 60 | (-) 2013 | 0.018809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9477 Printed all single excitations greater than 0.199554 Printed all double excitations greater than 0.013344 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.7894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8789 % Double Excitation Contribution (+/-): 0.0656 % / 2.0555 % ||T1||/||T2|| : 6.7930 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.771201 | | 1 1 | 2 2 | 58 | | -0.249645 | | 1 1 | 3 2 | 59 | | -0.502642 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | -0.043958 | | 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | 0.073012 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.063844 | | 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | -0.031368 | | 1 1 1 1 | 4 3 2 2 | 60 59 | (-) 1829 | -0.042622 | | 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.031024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.197868 Printed all double excitations greater than 0.029128 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.2401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5762 % Double Excitation Contribution (+/-): 0.0425 % / 3.3812 % ||T1||/||T2|| : 5.3111 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.264681 | | 1 1 | 2 2 | 58 | | 0.806000 | | 1 1 | 4 2 | 60 | | 0.237966 | | 1 1 | 6 2 | 62 | | -0.294465 | | 1 1 | 7 2 | 63 | | 0.268032 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | 0.037359 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.037241 | | 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | 0.049861 | | 1 1 1 1 | 4 2 2 2 | 60 58 | (-) 1828 | 0.101815 | | 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | 0.099407 | | 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | 0.042256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.196546 Printed all double excitations greater than 0.037007 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 36046 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 0.1534111244 4.1745290479 2 0.2306180380 6.2754360384 3 0.2532830124 6.8921813643 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.188561191363291 @@ 2 2 -105.111354277733625 @@ 2 3 -105.088689303354840 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.0880 % Double Excitation Contribution : 12.9120 % ||T1||/||T2|| : 2.5971 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.787654 | | 2 1 | 2 2 | 33 | | 0.480218 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.096485 | | 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | -0.081357 | | 1 1 2 1 | 30 41 1 1 | 92 41 | 5452 | -0.080295 | | 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | 0.096342 | | 1 1 2 1 | 32 41 1 1 | 94 41 | 5454 | 0.169491 | | 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | 0.162268 | | 4 1 3 1 | 16 42 1 1 | 134 42 | 5628 | 0.105133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.186642 Printed all double excitations greater than 0.071867 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.0672 % Double Excitation Contribution : 12.9328 % ||T1||/||T2|| : 2.5947 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | -0.503538 | | 2 1 | 2 2 | 33 | | 0.727415 | | 2 1 | 3 2 | 34 | | 0.201279 | | 2 1 | 4 2 | 35 | | -0.212917 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.155086 | | 1 1 2 1 | 32 41 1 1 | 94 41 | 5454 | -0.101242 | | 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | -0.100682 | | 4 1 3 1 | 14 42 1 1 | 132 42 | 5626 | -0.072125 | | 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | 0.084509 | | 4 1 3 1 | 16 42 1 1 | 134 42 | 5628 | 0.162453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.186620 Printed all double excitations greater than 0.071924 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.6860 % Double Excitation Contribution : 12.3140 % ||T1||/||T2|| : 2.6685 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 33 | | -0.255374 | | 2 1 | 3 2 | 34 | | 0.889167 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 44 2 1 | 37 44 | 5799 | -0.085451 | | 2 1 1 1 | 7 44 2 1 | 38 44 | 5800 | -0.089471 | | 2 1 1 1 | 8 44 2 1 | 39 44 | 5801 | 0.101643 | | 2 1 1 1 | 9 44 2 1 | 40 44 | 5802 | 0.186076 | | 2 1 1 1 | 12 44 2 1 | 43 44 | 5805 | 0.180853 | | 2 1 1 1 | 18 44 2 1 | 49 44 | 5811 | 0.081284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.187282 Printed all double excitations greater than 0.070183 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 71958 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 0.1448525598 3.9416386585 2 0.2231980145 6.0735269278 3 0.2503039772 6.8111176938 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.197119755955484 @@ 2 2 -105.118774301243505 @@ 2 3 -105.091668338521998 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4359 % Double Excitation Contribution (+/-): 0.0498 % / 2.5143 % ||T1||/||T2|| : 6.1644 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.770825 | | 2 1 | 2 2 | 33 | | 0.567964 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.043396 | | 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.035500 | | 1 1 2 1 | 30 41 1 1 | 92 41 | (-) 5452 | 0.034984 | | 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.042430 | | 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | -0.073230 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.072030 | | 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | -0.032143 | | 4 1 3 1 | 16 42 1 1 | 134 42 | (-) 5628 | -0.043531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.197419 Printed all double excitations greater than 0.032025 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0268 % Double Excitation Contribution (+/-): 0.0433 % / 2.9298 % ||T1||/||T2|| : 5.7126 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | -0.588608 | | 2 1 | 2 2 | 33 | | 0.674526 | | 2 1 | 3 2 | 34 | | 0.279607 | | 2 1 | 4 2 | 35 | | -0.283734 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.055252 | | 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | 0.039667 | | 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | 0.069366 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.068450 | | 4 1 3 1 | 16 42 1 1 | 134 42 | (-) 5628 | -0.058000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.197004 Printed all double excitations greater than 0.034486 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0465 % Double Excitation Contribution (+/-): 0.0537 % / 2.8998 % ||T1||/||T2|| : 5.7322 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 33 | | -0.342851 | | 2 1 | 3 2 | 34 | | 0.904469 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 44 2 1 | 37 44 | (-) 5799 | 0.043675 | | 2 1 1 1 | 7 44 2 1 | 38 44 | (-) 5800 | 0.041167 | | 2 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | -0.052343 | | 2 1 1 1 | 9 44 2 1 | 40 44 | (-) 5802 | -0.088216 | | 2 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | -0.086752 | | 2 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | -0.038570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.197024 Printed all double excitations greater than 0.034371 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 36046 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 0.1534111244 4.1745290479 2 0.2306180380 6.2754360384 3 0.2532830124 6.8921813643 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.188561191363291 @@ 3 2 -105.111354277733625 @@ 3 3 -105.088689303354911 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.0880 % Double Excitation Contribution : 12.9120 % ||T1||/||T2|| : 2.5971 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.787654 | | 3 1 | 2 2 | 33 | | 0.480218 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.096485 | | 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | -0.081357 | | 1 1 3 1 | 14 41 1 1 | 92 41 | 5452 | -0.080295 | | 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | 0.096342 | | 1 1 3 1 | 16 41 1 1 | 94 41 | 5454 | 0.169491 | | 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | 0.162268 | | 1 1 3 1 | 56 42 1 1 | 134 42 | 5628 | 0.105133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.186642 Printed all double excitations greater than 0.071867 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.0672 % Double Excitation Contribution : 12.9328 % ||T1||/||T2|| : 2.5947 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | -0.503538 | | 3 1 | 2 2 | 33 | | 0.727415 | | 3 1 | 3 2 | 34 | | 0.201279 | | 3 1 | 4 2 | 35 | | -0.212917 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.155086 | | 1 1 3 1 | 16 41 1 1 | 94 41 | 5454 | -0.101242 | | 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | -0.100682 | | 1 1 3 1 | 54 42 1 1 | 132 42 | 5626 | -0.072125 | | 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | 0.084509 | | 1 1 3 1 | 56 42 1 1 | 134 42 | 5628 | 0.162453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.186620 Printed all double excitations greater than 0.071924 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.6860 % Double Excitation Contribution : 12.3140 % ||T1||/||T2|| : 2.6685 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 33 | | -0.255374 | | 3 1 | 3 2 | 34 | | 0.889167 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 44 2 1 | 37 44 | 5799 | -0.085451 | | 3 1 1 1 | 7 44 2 1 | 38 44 | 5800 | -0.089471 | | 3 1 1 1 | 8 44 2 1 | 39 44 | 5801 | 0.101643 | | 3 1 1 1 | 9 44 2 1 | 40 44 | 5802 | 0.186076 | | 3 1 1 1 | 12 44 2 1 | 43 44 | 5805 | 0.180853 | | 3 1 1 1 | 18 44 2 1 | 49 44 | 5811 | 0.081284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.187282 Printed all double excitations greater than 0.070183 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 71958 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 0.1448525598 3.9416386585 2 0.2231980145 6.0735269278 3 0.2503039772 6.8111176938 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.197119755955484 @@ 3 2 -105.118774301243519 @@ 3 3 -105.091668338522055 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4359 % Double Excitation Contribution (+/-): 0.0498 % / 2.5143 % ||T1||/||T2|| : 6.1644 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.770825 | | 3 1 | 2 2 | 33 | | 0.567964 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.043396 | | 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.035500 | | 1 1 3 1 | 14 41 1 1 | 92 41 | (-) 5452 | 0.034984 | | 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.042430 | | 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | -0.073230 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.072030 | | 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | -0.032143 | | 1 1 3 1 | 56 42 1 1 | 134 42 | (-) 5628 | -0.043531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.197419 Printed all double excitations greater than 0.032025 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0268 % Double Excitation Contribution (+/-): 0.0433 % / 2.9298 % ||T1||/||T2|| : 5.7126 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | -0.588608 | | 3 1 | 2 2 | 33 | | 0.674526 | | 3 1 | 3 2 | 34 | | 0.279607 | | 3 1 | 4 2 | 35 | | -0.283734 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.055252 | | 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | 0.039667 | | 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | 0.069366 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.068450 | | 1 1 3 1 | 56 42 1 1 | 134 42 | (-) 5628 | -0.058000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.197004 Printed all double excitations greater than 0.034486 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0465 % Double Excitation Contribution (+/-): 0.0537 % / 2.8998 % ||T1||/||T2|| : 5.7322 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 33 | | -0.342851 | | 3 1 | 3 2 | 34 | | 0.904469 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 44 2 1 | 37 44 | (-) 5799 | 0.043675 | | 3 1 1 1 | 7 44 2 1 | 38 44 | (-) 5800 | 0.041167 | | 3 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | -0.052343 | | 3 1 1 1 | 9 44 2 1 | 40 44 | (-) 5802 | -0.088216 | | 3 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | -0.086752 | | 3 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | -0.038570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.197024 Printed all double excitations greater than 0.034371 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 34406 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 0.2528984167 6.8817159832 2 0.4845053582 13.1840614542 3 0.5161117586 14.0441153579 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.089073899044067 @@ 4 2 -104.857466957541092 @@ 4 3 -104.825860557179595 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.9611 % Double Excitation Contribution : 12.0389 % ||T1||/||T2|| : 2.7030 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | 0.925406 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 31 2 1 | 21 31 | 20797 | -0.091284 | | 4 1 1 1 | 6 31 2 1 | 22 31 | 20798 | -0.090388 | | 4 1 1 1 | 7 31 2 1 | 23 31 | 20799 | 0.109179 | | 4 1 1 1 | 8 31 2 1 | 24 31 | 20800 | 0.191984 | | 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | 0.184414 | | 3 1 2 1 | 1 31 1 1 | 33 31 | 20809 | 0.079141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.187575 Printed all double excitations greater than 0.069394 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.6617 % Double Excitation Contribution : 24.3383 % ||T1||/||T2|| : 1.7632 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 18 | | -0.855884 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 2 | 33 33 | 4321 | -0.138573 | | 3 2 1 1 | 4 2 2 2 | 35 33 | 4323 | 0.099166 | | 3 2 1 1 | 2 4 2 2 | 33 35 | 4589 | 0.099166 | | 4 1 1 1 | 8 31 2 1 | 24 31 | 20800 | 0.208137 | | 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | 0.195924 | | 4 1 1 1 | 10 33 1 1 | 10 33 | 20974 | -0.102708 | | 4 1 1 1 | 13 33 1 1 | 13 33 | 20977 | -0.106392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9354 Printed all single excitations greater than 0.173967 Printed all double excitations greater than 0.098668 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.4878 % Double Excitation Contribution : 79.5122 % ||T1||/||T2|| : 0.5076 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | 0.263476 | | 4 1 | 2 2 | 18 | | -0.342990 | | 4 1 | 3 2 | 19 | | 0.129283 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 33 32 | 4187 | 0.205871 | | 3 2 1 1 | 1 2 2 2 | 32 33 | 4320 | 0.205871 | | 3 2 1 1 | 2 2 2 2 | 33 33 | 4321 | 0.246503 | | 4 1 1 1 | 8 31 2 1 | 24 31 | 20800 | -0.406572 | | 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | -0.387270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8152 Printed all single excitations greater than 0.090527 Printed all double excitations greater than 0.178339 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 68718 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 0.2522378239 6.8637403385 2 0.4866291537 13.2418528681 3 0.5237685234 14.2524665265 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.089734491852539 @@ 4 2 -104.855343162092240 @@ 4 3 -104.818203792386797 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9085 % Double Excitation Contribution (+/-): 0.0478 % / 3.0438 % ||T1||/||T2|| : 5.5988 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | 0.970186 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 31 2 1 | 21 31 | (-) 20797 | 0.046234 | | 4 1 1 1 | 6 31 2 1 | 22 31 | (-) 20798 | 0.045906 | | 4 1 1 1 | 7 31 2 1 | 23 31 | (-) 20799 | -0.055130 | | 4 1 1 1 | 8 31 2 1 | 24 31 | (-) 20800 | -0.096916 | | 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | -0.094621 | | 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | -0.041217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.196884 Printed all double excitations greater than 0.035166 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1244 % Double Excitation Contribution (+/-): 0.0679 % / 3.8077 % ||T1||/||T2|| : 4.9802 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 18 | | -0.966928 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 8 31 2 1 | 24 31 | (-) 20800 | -0.090287 | | 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | -0.088618 | | 4 1 1 1 | 7 33 1 1 | 7 33 | (-) 20971 | -0.040074 | | 4 1 1 1 | 9 33 1 1 | 9 33 | (-) 20973 | 0.048129 | | 4 1 1 1 | 10 33 1 1 | 10 33 | (-) 20974 | 0.063672 | | 4 1 1 1 | 13 33 1 1 | 13 33 | (-) 20977 | 0.062256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.196086 Printed all double excitations greater than 0.039373 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.2177 % Double Excitation Contribution (+/-): 0.1399 % / 17.6423 % ||T1||/||T2|| : 2.1502 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | 0.323975 | | 4 1 | 3 2 | 19 | | 0.841313 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 8 31 2 1 | 24 31 | (-) 20800 | 0.221810 | | 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | 0.209505 | | 4 1 1 1 | 12 31 2 1 | 28 31 | (-) 20804 | -0.094176 | | 2 1 3 1 | 27 34 1 1 | 90 34 | (-) 21148 | -0.117748 | | 2 1 3 1 | 30 34 1 1 | 93 34 | (-) 21151 | -0.110646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.181348 Printed all double excitations greater than 0.084338 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 174 Number of t2 amplitudes : 37780 Total number of amplitudes in ccsd : 37954 Iter. 1: Coupled cluster RSTAR energy : -105.3419723157552426 Iter. 1: Coupled cluster CC3 energy : -105.3515830082258447 Iter. 2: Coupled cluster CC3 energy : -105.3511410553046801 Iter. 3: Coupled cluster CC3 energy : -105.3520523127325532 Iter. 4: Coupled cluster CC3 energy : -105.3520905571903370 Iter. 5: Coupled cluster CC3 energy : -105.3520327832119392 Iter. 6: Coupled cluster CC3 energy : -105.3520210251816138 Iter. 7: Coupled cluster CC3 energy : -105.3520228111794950 Iter. 8: Coupled cluster CC3 energy : -105.3520211554604487 Iter. 9: Coupled cluster CC3 energy : -105.3520211628189429 CC3 energy converged to within 0.10D-07 is -105.352021162819 Final 2-norm of the CC vector function: 1.21855885D-05 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -105.0533742769 Total RSTAR energy: -105.3419723158 Total CC3 energy: -105.3520211628 +--------------------------------------------+ ! 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: 37954 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= 0.199065 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1446987455 3.9374531598 2 0.1622615792 4.4153621749 3 0.1929905478 5.2515399446 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.207322417272735 @@ 1 2 -105.189759583591893 @@ 1 3 -105.159030615035419 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.4865 % Double Excitation Contribution : 15.5135 % ||T1||/||T2|| : 2.3337 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.781959 | | 1 1 | 2 2 | 58 | | -0.194794 | | 1 1 | 3 2 | 59 | | -0.405555 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | -0.097314 | | 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | 0.166214 | | 1 1 1 1 | 4 1 2 2 | 60 57 | 1827 | 0.166531 | | 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | 0.175580 | | 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | -0.080147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.183833 Printed all double excitations greater than 0.078774 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.4154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.7567 % Double Excitation Contribution : 14.2433 % ||T1||/||T2|| : 2.4537 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 58 | | 0.732886 | | 1 1 | 4 2 | 60 | | -0.515798 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | -0.096913 | | 1 1 1 1 | 4 1 2 2 | 60 57 | 1827 | 0.077469 | | 1 1 1 1 | 2 2 2 2 | 58 58 | 1711 | -0.083998 | | 1 1 1 1 | 3 2 2 2 | 59 58 | 1769 | 0.100992 | | 1 1 1 1 | 4 2 2 2 | 60 58 | 1828 | 0.212635 | | 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | 0.160634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.185210 Printed all double excitations greater than 0.075481 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.2515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.9832 % Double Excitation Contribution : 12.0168 % ||T1||/||T2|| : 2.7059 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.299405 | | 1 1 | 2 2 | 58 | | 0.381880 | | 1 1 | 4 2 | 60 | | 0.536773 | | 1 1 | 6 2 | 62 | | -0.416683 | | 1 1 | 7 2 | 63 | | 0.334679 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | -0.092283 | | 1 1 1 1 | 4 2 2 2 | 60 58 | 1828 | 0.117306 | | 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | 0.136266 | | 1 1 1 1 | 4 3 2 2 | 60 59 | 1829 | 0.079029 | | 1 1 1 1 | 6 4 2 2 | 62 60 | 1951 | -0.076959 | | 1 1 1 1 | 7 6 2 2 | 63 62 | 2015 | -0.083354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9323 Printed all single excitations greater than 0.187599 Printed all double excitations greater than 0.069330 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= 0.192991 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144710 3.937754 2 0.162279 4.415823 3 0.193003 5.251875 Converged root to diff. -0.000012 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -105.159018296610824 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.4865 % Double Excitation Contribution : 15.5135 % ||T1||/||T2|| : 2.3337 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.781955 | | 1 1 | 2 2 | 58 | | -0.194831 | | 1 1 | 3 2 | 59 | | -0.405550 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | -0.097314 | | 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | 0.166214 | | 1 1 1 1 | 4 1 2 2 | 60 57 | 1827 | 0.166527 | | 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | 0.175580 | | 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | -0.080146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.183833 Printed all double excitations greater than 0.078774 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.4158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.7560 % Double Excitation Contribution : 14.2440 % ||T1||/||T2|| : 2.4537 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 58 | | 0.732887 | | 1 1 | 4 2 | 60 | | -0.515765 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | -0.096924 | | 1 1 1 1 | 4 1 2 2 | 60 57 | 1827 | 0.077493 | | 1 1 1 1 | 2 2 2 2 | 58 58 | 1711 | -0.083998 | | 1 1 1 1 | 3 2 2 2 | 59 58 | 1769 | 0.100995 | | 1 1 1 1 | 4 2 2 2 | 60 58 | 1828 | 0.212633 | | 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | 0.160633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.185209 Printed all double excitations greater than 0.075482 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.2519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.9874 % Double Excitation Contribution : 12.0126 % ||T1||/||T2|| : 2.7064 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.299399 | | 1 1 | 2 2 | 58 | | 0.381832 | | 1 1 | 4 2 | 60 | | 0.536786 | | 1 1 | 6 2 | 62 | | -0.416728 | | 1 1 | 7 2 | 63 | | 0.334714 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | -0.092240 | | 1 1 1 1 | 4 2 2 2 | 60 58 | 1828 | 0.117274 | | 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | 0.136236 | | 1 1 1 1 | 4 3 2 2 | 60 59 | 1829 | 0.079009 | | 1 1 1 1 | 6 4 2 2 | 62 60 | 1951 | -0.076970 | | 1 1 1 1 | 7 6 2 2 | 63 62 | 2015 | -0.083361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9323 Printed all single excitations greater than 0.187603 Printed all double excitations greater than 0.069318 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= 0.162279 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144786 3.939832 2 0.162377 4.418505 Converged root to diff. -0.000099 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -105.189644080800079 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.5204 % Double Excitation Contribution : 15.4796 % ||T1||/||T2|| : 2.3367 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.782105 | | 1 1 | 2 2 | 58 | | -0.195071 | | 1 1 | 3 2 | 59 | | -0.405572 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | -0.097138 | | 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | 0.165907 | | 1 1 1 1 | 4 1 2 2 | 60 57 | 1827 | 0.166352 | | 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | 0.175397 | | 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | -0.080063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.183870 Printed all double excitations greater than 0.078688 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.4185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.7815 % Double Excitation Contribution : 14.2185 % ||T1||/||T2|| : 2.4562 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 58 | | 0.733007 | | 1 1 | 4 2 | 60 | | -0.515688 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | -0.096824 | | 1 1 1 1 | 4 1 2 2 | 60 57 | 1827 | 0.077480 | | 1 1 1 1 | 2 2 2 2 | 58 58 | 1711 | -0.083922 | | 1 1 1 1 | 3 2 2 2 | 59 58 | 1769 | 0.100838 | | 1 1 1 1 | 4 2 2 2 | 60 58 | 1828 | 0.212408 | | 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | 0.160445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.185237 Printed all double excitations greater than 0.075415 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.144786 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144828 3.940982 Converged root to diff. -0.000042 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -105.207192726103045 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.5352 % Double Excitation Contribution : 15.4648 % ||T1||/||T2|| : 2.3380 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.782187 | | 1 1 | 2 2 | 58 | | -0.195098 | | 1 1 | 3 2 | 59 | | -0.405584 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | -0.097049 | | 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | 0.165787 | | 1 1 1 1 | 4 1 2 2 | 60 57 | 1827 | 0.166288 | | 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | 0.175325 | | 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | -0.080021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.183886 Printed all double excitations greater than 0.078651 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 75734 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= 0.192569 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0694124569 1.8888090337 2 0.1341967049 3.6516780975 3 0.1848602743 5.0303039485 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.282608705918733 @@ 1 2 -105.217824457892050 @@ 1 3 -105.167160888541758 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.8888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4559 % Double Excitation Contribution (+/-): 0.0798 % / 0.4643 % ||T1||/||T2|| : 13.5203 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 58 | | -0.362122 | | 1 1 | 4 2 | 60 | | 0.684093 | | 1 1 | 7 2 | 63 | | 0.511132 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | -0.018957 | | 1 1 1 1 | 4 3 2 2 | 60 59 | (-) 1829 | -0.021286 | | 1 1 1 1 | 7 4 2 2 | 63 60 | (-) 2013 | 0.021175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9282 Printed all single excitations greater than 0.199455 Printed all double excitations greater than 0.014752 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.6517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8811 % Double Excitation Contribution (+/-): 0.0735 % / 3.0455 % ||T1||/||T2|| : 5.5734 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.774630 | | 1 1 | 2 2 | 58 | | -0.250175 | | 1 1 | 3 2 | 59 | | -0.494122 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | -0.054938 | | 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | 0.091119 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.078844 | | 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | -0.039326 | | 1 1 1 1 | 4 3 2 2 | 60 59 | (-) 1829 | -0.053299 | | 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.038528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.196856 Printed all double excitations greater than 0.035321 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.0303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1324 % Double Excitation Contribution (+/-): 0.0469 % / 4.8207 % ||T1||/||T2|| : 4.4208 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.264824 | | 1 1 | 2 2 | 58 | | 0.795794 | | 1 1 | 4 2 | 60 | | 0.245206 | | 1 1 | 6 2 | 62 | | -0.290839 | | 1 1 | 7 2 | 63 | | 0.269673 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | 0.046171 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.045896 | | 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | 0.059946 | | 1 1 1 1 | 4 2 2 2 | 60 58 | (-) 1828 | 0.122805 | | 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | 0.119669 | | 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | 0.048799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.195072 Printed all double excitations greater than 0.044125 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= 0.184860 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.069416 1.888912 2 0.134199 3.651751 3 0.184863 5.030377 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -105.167158196242880 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.8889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4559 % Double Excitation Contribution (+/-): 0.0798 % / 0.4643 % ||T1||/||T2|| : 13.5202 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 58 | | -0.362135 | | 1 1 | 4 2 | 60 | | 0.684090 | | 1 1 | 7 2 | 63 | | 0.511128 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | -0.018959 | | 1 1 1 1 | 4 3 2 2 | 60 59 | (-) 1829 | -0.021286 | | 1 1 1 1 | 7 4 2 2 | 63 60 | (-) 2013 | 0.021175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9282 Printed all single excitations greater than 0.199455 Printed all double excitations greater than 0.014752 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.6518 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8811 % Double Excitation Contribution (+/-): 0.0735 % / 3.0454 % ||T1||/||T2|| : 5.5734 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.774634 | | 1 1 | 2 2 | 58 | | -0.250167 | | 1 1 | 3 2 | 59 | | -0.494126 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | -0.054938 | | 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | 0.091119 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.078844 | | 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | -0.039326 | | 1 1 1 1 | 4 3 2 2 | 60 59 | (-) 1829 | -0.053298 | | 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.038528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.196856 Printed all double excitations greater than 0.035321 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.0304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1324 % Double Excitation Contribution (+/-): 0.0469 % / 4.8207 % ||T1||/||T2|| : 4.4208 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.264818 | | 1 1 | 2 2 | 58 | | 0.795787 | | 1 1 | 4 2 | 60 | | 0.245218 | | 1 1 | 6 2 | 62 | | -0.290840 | | 1 1 | 7 2 | 63 | | 0.269682 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | 0.046171 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.045896 | | 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | 0.059946 | | 1 1 1 1 | 4 2 2 2 | 60 58 | (-) 1828 | 0.122805 | | 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | 0.119669 | | 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | 0.048799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.195072 Printed all double excitations greater than 0.044125 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= 0.134199 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.069457 1.890017 2 0.134278 3.653903 Converged root to diff. -0.000079 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -105.217742679275844 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.8900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4571 % Double Excitation Contribution (+/-): 0.0797 % / 0.4632 % ||T1||/||T2|| : 13.5354 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 58 | | -0.362144 | | 1 1 | 4 2 | 60 | | 0.684089 | | 1 1 | 7 2 | 63 | | 0.511095 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | -0.018933 | | 1 1 1 1 | 4 3 2 2 | 60 59 | (-) 1829 | -0.021238 | | 1 1 1 1 | 7 4 2 2 | 63 60 | (-) 2013 | 0.021151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9282 Printed all single excitations greater than 0.199456 Printed all double excitations greater than 0.014736 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.6539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8904 % Double Excitation Contribution (+/-): 0.0731 % / 3.0365 % ||T1||/||T2|| : 5.5820 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.774699 | | 1 1 | 2 2 | 58 | | -0.250243 | | 1 1 | 3 2 | 59 | | -0.494088 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | -0.054818 | | 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | 0.090966 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.078755 | | 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | -0.039239 | | 1 1 1 1 | 4 3 2 2 | 60 59 | (-) 1829 | -0.053205 | | 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.038488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.196866 Printed all double excitations greater than 0.035268 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.069457 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.069509 1.891428 Converged root to diff. -0.000052 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -105.282512467968431 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.8914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4586 % Double Excitation Contribution (+/-): 0.0795 % / 0.4618 % ||T1||/||T2|| : 13.5543 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 58 | | -0.362193 | | 1 1 | 4 2 | 60 | | 0.684121 | | 1 1 | 7 2 | 63 | | 0.511061 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | -0.018903 | | 1 1 1 1 | 4 3 2 2 | 60 59 | (-) 1829 | -0.021178 | | 1 1 1 1 | 7 4 2 2 | 63 60 | (-) 2013 | 0.021117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9282 Printed all single excitations greater than 0.199458 Printed all double excitations greater than 0.014715 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 36046 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= 0.253283 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1449509317 3.9443154948 2 0.2224031945 6.0518987746 3 0.2454423112 6.6788250315 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.207070231093951 @@ 2 2 -105.129617968337442 @@ 2 3 -105.106578851617172 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.5012 % Double Excitation Contribution : 17.4988 % ||T1||/||T2|| : 2.1713 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.763616 | | 2 1 | 2 2 | 33 | | 0.470639 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.114740 | | 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | -0.095431 | | 1 1 2 1 | 30 41 1 1 | 92 41 | 5452 | -0.094392 | | 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | 0.112769 | | 1 1 2 1 | 32 41 1 1 | 94 41 | 5454 | 0.199908 | | 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | 0.190634 | | 4 1 3 1 | 16 42 1 1 | 134 42 | 5628 | 0.125179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.181660 Printed all double excitations greater than 0.083663 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.4043 % Double Excitation Contribution : 17.5957 % ||T1||/||T2|| : 2.1641 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | -0.496139 | | 2 1 | 2 2 | 33 | | 0.697594 | | 2 1 | 3 2 | 34 | | 0.213956 | | 2 1 | 4 2 | 35 | | -0.207942 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.180161 | | 1 1 2 1 | 32 41 1 1 | 94 41 | 5454 | -0.121468 | | 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | -0.120277 | | 4 1 3 1 | 14 42 1 1 | 132 42 | 5626 | -0.085049 | | 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | 0.097423 | | 4 1 3 1 | 16 42 1 1 | 134 42 | 5628 | 0.190340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.181554 Printed all double excitations greater than 0.083894 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.5614 % Double Excitation Contribution : 16.4386 % ||T1||/||T2|| : 2.2546 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 33 | | -0.280063 | | 2 1 | 3 2 | 34 | | 0.858547 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 44 2 1 | 37 44 | 5799 | -0.100172 | | 2 1 1 1 | 7 44 2 1 | 38 44 | 5800 | -0.104480 | | 2 1 1 1 | 8 44 2 1 | 39 44 | 5801 | 0.118690 | | 2 1 1 1 | 9 44 2 1 | 40 44 | 5802 | 0.217676 | | 2 1 1 1 | 12 44 2 1 | 43 44 | 5805 | 0.209767 | | 2 1 1 1 | 18 44 2 1 | 49 44 | 5811 | 0.090470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.182824 Printed all double excitations greater than 0.081089 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= 0.245442 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144967 3.944748 2 0.222418 6.052304 3 0.245457 6.679233 Converged root to diff. -0.000015 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -105.106563842949541 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.5012 % Double Excitation Contribution : 17.4988 % ||T1||/||T2|| : 2.1713 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.763624 | | 2 1 | 2 2 | 33 | | 0.470628 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.114737 | | 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | -0.095432 | | 1 1 2 1 | 30 41 1 1 | 92 41 | 5452 | -0.094393 | | 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | 0.112770 | | 1 1 2 1 | 32 41 1 1 | 94 41 | 5454 | 0.199910 | | 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | 0.190636 | | 4 1 3 1 | 16 42 1 1 | 134 42 | 5628 | 0.125176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.181660 Printed all double excitations greater than 0.083663 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.4043 % Double Excitation Contribution : 17.5957 % ||T1||/||T2|| : 2.1641 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | -0.496124 | | 2 1 | 2 2 | 33 | | 0.697606 | | 2 1 | 3 2 | 34 | | 0.213949 | | 2 1 | 4 2 | 35 | | -0.207944 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.180164 | | 1 1 2 1 | 32 41 1 1 | 94 41 | 5454 | -0.121465 | | 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | -0.120273 | | 4 1 3 1 | 14 42 1 1 | 132 42 | 5626 | -0.085051 | | 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | 0.097425 | | 4 1 3 1 | 16 42 1 1 | 134 42 | 5628 | 0.190343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.181554 Printed all double excitations greater than 0.083894 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.5612 % Double Excitation Contribution : 16.4388 % ||T1||/||T2|| : 2.2546 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 33 | | -0.280040 | | 2 1 | 3 2 | 34 | | 0.858553 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 44 2 1 | 37 44 | 5799 | -0.100173 | | 2 1 1 1 | 7 44 2 1 | 38 44 | 5800 | -0.104481 | | 2 1 1 1 | 8 44 2 1 | 39 44 | 5801 | 0.118691 | | 2 1 1 1 | 9 44 2 1 | 40 44 | 5802 | 0.217678 | | 2 1 1 1 | 12 44 2 1 | 43 44 | 5805 | 0.209769 | | 2 1 1 1 | 18 44 2 1 | 49 44 | 5811 | 0.090471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.182824 Printed all double excitations greater than 0.081089 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= 0.222418 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145020 3.946186 2 0.222468 6.053657 Converged root to diff. -0.000050 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -105.129553367851742 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.5313 % Double Excitation Contribution : 17.4687 % ||T1||/||T2|| : 2.1736 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.763789 | | 2 1 | 2 2 | 33 | | 0.470672 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.114645 | | 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | -0.095291 | | 1 1 2 1 | 30 41 1 1 | 92 41 | 5452 | -0.094309 | | 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | 0.112609 | | 1 1 2 1 | 32 41 1 1 | 94 41 | 5454 | 0.199746 | | 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | 0.190491 | | 4 1 3 1 | 16 42 1 1 | 134 42 | 5628 | 0.125069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.181693 Printed all double excitations greater than 0.083591 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.4341 % Double Excitation Contribution : 17.5659 % ||T1||/||T2|| : 2.1663 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | -0.496173 | | 2 1 | 2 2 | 33 | | 0.697757 | | 2 1 | 3 2 | 34 | | 0.213981 | | 2 1 | 4 2 | 35 | | -0.207995 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.180019 | | 1 1 2 1 | 32 41 1 1 | 94 41 | 5454 | -0.121333 | | 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | -0.120154 | | 4 1 3 1 | 14 42 1 1 | 132 42 | 5626 | -0.084983 | | 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | 0.097297 | | 4 1 3 1 | 16 42 1 1 | 134 42 | 5628 | 0.190185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.181586 Printed all double excitations greater than 0.083823 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.145020 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145191 3.950839 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.145191 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145190 3.950830 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 -105.206830820993503 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.6114 % Double Excitation Contribution : 17.3886 % ||T1||/||T2|| : 2.1797 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.764226 | | 2 1 | 2 2 | 33 | | 0.470797 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.114376 | | 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | -0.094954 | | 1 1 2 1 | 30 41 1 1 | 92 41 | 5452 | -0.094099 | | 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | 0.112221 | | 1 1 2 1 | 32 41 1 1 | 94 41 | 5454 | 0.199301 | | 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | 0.190063 | | 4 1 3 1 | 16 42 1 1 | 134 42 | 5628 | 0.124776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.181782 Printed all double excitations greater than 0.083399 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 71958 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= 0.250304 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1387946215 3.7767937727 2 0.2164794652 5.8907059019 3 0.2434870903 6.6256207655 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.213226541289671 @@ 2 2 -105.135541697589872 @@ 2 3 -105.108534072474569 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2365 % Double Excitation Contribution (+/-): 0.0545 % / 3.7090 % ||T1||/||T2|| : 5.0568 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.773693 | | 2 1 | 2 2 | 33 | | 0.556642 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.053413 | | 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.044060 | | 1 1 2 1 | 30 41 1 1 | 92 41 | (-) 5452 | 0.043467 | | 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.052344 | | 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | -0.091202 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.088710 | | 4 1 3 1 | 16 42 1 1 | 134 42 | (-) 5628 | -0.054669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.196200 Printed all double excitations greater than 0.038799 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7874 % Double Excitation Contribution (+/-): 0.0477 % / 4.1649 % ||T1||/||T2|| : 4.7685 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | -0.567615 | | 2 1 | 2 2 | 33 | | 0.686112 | | 2 1 | 3 2 | 34 | | 0.276412 | | 2 1 | 4 2 | 35 | | -0.280893 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.068906 | | 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | 0.046466 | | 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | 0.081858 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.080381 | | 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | -0.041569 | | 4 1 3 1 | 16 42 1 1 | 134 42 | (-) 5628 | -0.072783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.195742 Printed all double excitations greater than 0.041049 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7595 % Double Excitation Contribution (+/-): 0.0606 % / 4.1800 % ||T1||/||T2|| : 4.7521 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 33 | | -0.346278 | | 2 1 | 3 2 | 34 | | 0.897632 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 44 2 1 | 37 44 | (-) 5799 | 0.053338 | | 2 1 1 1 | 7 44 2 1 | 38 44 | (-) 5800 | 0.050530 | | 2 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | -0.063568 | | 2 1 1 1 | 9 44 2 1 | 40 44 | (-) 5802 | -0.108313 | | 2 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | -0.105363 | | 2 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | -0.044849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.195714 Printed all double excitations greater than 0.041185 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= 0.243487 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138797 3.776852 2 0.216481 5.890755 3 0.243489 6.625674 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -105.108532121922124 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2365 % Double Excitation Contribution (+/-): 0.0545 % / 3.7090 % ||T1||/||T2|| : 5.0568 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.773700 | | 2 1 | 2 2 | 33 | | 0.556634 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.053412 | | 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.044060 | | 1 1 2 1 | 30 41 1 1 | 92 41 | (-) 5452 | 0.043468 | | 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.052344 | | 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | -0.091203 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.088711 | | 4 1 3 1 | 16 42 1 1 | 134 42 | (-) 5628 | -0.054668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.196200 Printed all double excitations greater than 0.038800 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7874 % Double Excitation Contribution (+/-): 0.0477 % / 4.1648 % ||T1||/||T2|| : 4.7685 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | -0.567603 | | 2 1 | 2 2 | 33 | | 0.686118 | | 2 1 | 3 2 | 34 | | 0.276419 | | 2 1 | 4 2 | 35 | | -0.280896 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.068907 | | 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | 0.046465 | | 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | 0.081856 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.080379 | | 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | -0.041570 | | 4 1 3 1 | 16 42 1 1 | 134 42 | (-) 5628 | -0.072784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.195742 Printed all double excitations greater than 0.041049 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7595 % Double Excitation Contribution (+/-): 0.0606 % / 4.1800 % ||T1||/||T2|| : 4.7521 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 33 | | -0.346276 | | 2 1 | 3 2 | 34 | | 0.897632 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 44 2 1 | 37 44 | (-) 5799 | 0.053338 | | 2 1 1 1 | 7 44 2 1 | 38 44 | (-) 5800 | 0.050530 | | 2 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | -0.063568 | | 2 1 1 1 | 9 44 2 1 | 40 44 | (-) 5802 | -0.108313 | | 2 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | -0.105363 | | 2 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | -0.044849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.195714 Printed all double excitations greater than 0.041185 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= 0.216481 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138845 3.778170 2 0.216532 5.892139 Converged root to diff. -0.000051 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -105.135489047775053 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2432 % Double Excitation Contribution (+/-): 0.0543 % / 3.7025 % ||T1||/||T2|| : 5.0614 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.773677 | | 2 1 | 2 2 | 33 | | 0.556714 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.053383 | | 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.043980 | | 1 1 2 1 | 30 41 1 1 | 92 41 | (-) 5452 | 0.043417 | | 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.052258 | | 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | -0.091114 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.088644 | | 4 1 3 1 | 16 42 1 1 | 134 42 | (-) 5628 | -0.054637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.196207 Printed all double excitations greater than 0.038765 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7944 % Double Excitation Contribution (+/-): 0.0475 % / 4.1581 % ||T1||/||T2|| : 4.7726 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | -0.567740 | | 2 1 | 2 2 | 33 | | 0.686082 | | 2 1 | 3 2 | 34 | | 0.276411 | | 2 1 | 4 2 | 35 | | -0.280844 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.068861 | | 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | 0.046398 | | 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | 0.081786 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.080333 | | 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | -0.041513 | | 4 1 3 1 | 16 42 1 1 | 134 42 | (-) 5628 | -0.072727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.195749 Printed all double excitations greater than 0.041015 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.138845 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138978 3.781793 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.138978 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138978 3.781792 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 -105.213042853055384 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2657 % Double Excitation Contribution (+/-): 0.0541 % / 3.6802 % ||T1||/||T2|| : 5.0773 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.773754 | | 2 1 | 2 2 | 33 | | 0.556771 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.053228 | | 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.043785 | | 1 1 2 1 | 30 41 1 1 | 92 41 | (-) 5452 | 0.043297 | | 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.052018 | | 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | -0.090847 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.088379 | | 4 1 3 1 | 16 42 1 1 | 134 42 | (-) 5628 | -0.054461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.196230 Printed all double excitations greater than 0.038649 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 36046 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= 0.253283 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1449509317 3.9443154948 2 0.2224031945 6.0518987746 3 0.2454423112 6.6788250315 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.207070231093937 @@ 3 2 -105.129617968337314 @@ 3 3 -105.106578851617130 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.5012 % Double Excitation Contribution : 17.4988 % ||T1||/||T2|| : 2.1713 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.763616 | | 3 1 | 2 2 | 33 | | 0.470639 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.114740 | | 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | -0.095431 | | 1 1 3 1 | 14 41 1 1 | 92 41 | 5452 | -0.094392 | | 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | 0.112769 | | 1 1 3 1 | 16 41 1 1 | 94 41 | 5454 | 0.199908 | | 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | 0.190634 | | 1 1 3 1 | 56 42 1 1 | 134 42 | 5628 | 0.125179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.181660 Printed all double excitations greater than 0.083663 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.4043 % Double Excitation Contribution : 17.5957 % ||T1||/||T2|| : 2.1641 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | -0.496139 | | 3 1 | 2 2 | 33 | | 0.697594 | | 3 1 | 3 2 | 34 | | 0.213956 | | 3 1 | 4 2 | 35 | | -0.207942 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.180161 | | 1 1 3 1 | 16 41 1 1 | 94 41 | 5454 | -0.121468 | | 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | -0.120277 | | 1 1 3 1 | 54 42 1 1 | 132 42 | 5626 | -0.085049 | | 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | 0.097423 | | 1 1 3 1 | 56 42 1 1 | 134 42 | 5628 | 0.190340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.181554 Printed all double excitations greater than 0.083894 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.5614 % Double Excitation Contribution : 16.4386 % ||T1||/||T2|| : 2.2546 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 33 | | -0.280063 | | 3 1 | 3 2 | 34 | | 0.858547 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 44 2 1 | 37 44 | 5799 | -0.100172 | | 3 1 1 1 | 7 44 2 1 | 38 44 | 5800 | -0.104480 | | 3 1 1 1 | 8 44 2 1 | 39 44 | 5801 | 0.118690 | | 3 1 1 1 | 9 44 2 1 | 40 44 | 5802 | 0.217676 | | 3 1 1 1 | 12 44 2 1 | 43 44 | 5805 | 0.209767 | | 3 1 1 1 | 18 44 2 1 | 49 44 | 5811 | 0.090470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.182824 Printed all double excitations greater than 0.081089 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= 0.245442 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144967 3.944748 2 0.222418 6.052304 3 0.245457 6.679233 Converged root to diff. -0.000015 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -105.106563842949512 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.5012 % Double Excitation Contribution : 17.4988 % ||T1||/||T2|| : 2.1713 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.763624 | | 3 1 | 2 2 | 33 | | 0.470628 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.114737 | | 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | -0.095432 | | 1 1 3 1 | 14 41 1 1 | 92 41 | 5452 | -0.094393 | | 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | 0.112770 | | 1 1 3 1 | 16 41 1 1 | 94 41 | 5454 | 0.199910 | | 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | 0.190636 | | 1 1 3 1 | 56 42 1 1 | 134 42 | 5628 | 0.125176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.181660 Printed all double excitations greater than 0.083663 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.4043 % Double Excitation Contribution : 17.5957 % ||T1||/||T2|| : 2.1641 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | -0.496124 | | 3 1 | 2 2 | 33 | | 0.697606 | | 3 1 | 3 2 | 34 | | 0.213949 | | 3 1 | 4 2 | 35 | | -0.207944 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.180164 | | 1 1 3 1 | 16 41 1 1 | 94 41 | 5454 | -0.121465 | | 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | -0.120273 | | 1 1 3 1 | 54 42 1 1 | 132 42 | 5626 | -0.085051 | | 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | 0.097425 | | 1 1 3 1 | 56 42 1 1 | 134 42 | 5628 | 0.190343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.181554 Printed all double excitations greater than 0.083894 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.5612 % Double Excitation Contribution : 16.4388 % ||T1||/||T2|| : 2.2546 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 33 | | -0.280040 | | 3 1 | 3 2 | 34 | | 0.858553 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 44 2 1 | 37 44 | 5799 | -0.100173 | | 3 1 1 1 | 7 44 2 1 | 38 44 | 5800 | -0.104481 | | 3 1 1 1 | 8 44 2 1 | 39 44 | 5801 | 0.118691 | | 3 1 1 1 | 9 44 2 1 | 40 44 | 5802 | 0.217678 | | 3 1 1 1 | 12 44 2 1 | 43 44 | 5805 | 0.209769 | | 3 1 1 1 | 18 44 2 1 | 49 44 | 5811 | 0.090471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.182824 Printed all double excitations greater than 0.081089 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= 0.222418 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145020 3.946186 2 0.222468 6.053657 Converged root to diff. -0.000050 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -105.129553367851614 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.5313 % Double Excitation Contribution : 17.4687 % ||T1||/||T2|| : 2.1736 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.763789 | | 3 1 | 2 2 | 33 | | 0.470672 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.114645 | | 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | -0.095291 | | 1 1 3 1 | 14 41 1 1 | 92 41 | 5452 | -0.094309 | | 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | 0.112609 | | 1 1 3 1 | 16 41 1 1 | 94 41 | 5454 | 0.199746 | | 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | 0.190491 | | 1 1 3 1 | 56 42 1 1 | 134 42 | 5628 | 0.125069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.181693 Printed all double excitations greater than 0.083591 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.4341 % Double Excitation Contribution : 17.5659 % ||T1||/||T2|| : 2.1663 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | -0.496173 | | 3 1 | 2 2 | 33 | | 0.697757 | | 3 1 | 3 2 | 34 | | 0.213981 | | 3 1 | 4 2 | 35 | | -0.207995 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.180019 | | 1 1 3 1 | 16 41 1 1 | 94 41 | 5454 | -0.121333 | | 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | -0.120154 | | 1 1 3 1 | 54 42 1 1 | 132 42 | 5626 | -0.084983 | | 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | 0.097297 | | 1 1 3 1 | 56 42 1 1 | 134 42 | 5628 | 0.190185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.181586 Printed all double excitations greater than 0.083823 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.145020 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145191 3.950839 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.145191 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145190 3.950830 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 -105.206830820993503 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.6114 % Double Excitation Contribution : 17.3886 % ||T1||/||T2|| : 2.1797 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.764226 | | 3 1 | 2 2 | 33 | | 0.470797 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.114376 | | 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | -0.094954 | | 1 1 3 1 | 14 41 1 1 | 92 41 | 5452 | -0.094099 | | 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | 0.112221 | | 1 1 3 1 | 16 41 1 1 | 94 41 | 5454 | 0.199301 | | 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | 0.190063 | | 1 1 3 1 | 56 42 1 1 | 134 42 | 5628 | 0.124776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.181782 Printed all double excitations greater than 0.083399 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 71958 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= 0.250304 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1387946215 3.7767937727 2 0.2164794652 5.8907059019 3 0.2434870903 6.6256207655 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.213226541289671 @@ 3 2 -105.135541697589758 @@ 3 3 -105.108534072474527 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2365 % Double Excitation Contribution (+/-): 0.0545 % / 3.7090 % ||T1||/||T2|| : 5.0568 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.773693 | | 3 1 | 2 2 | 33 | | 0.556642 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.053413 | | 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.044060 | | 1 1 3 1 | 14 41 1 1 | 92 41 | (-) 5452 | 0.043467 | | 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.052344 | | 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | -0.091202 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.088710 | | 1 1 3 1 | 56 42 1 1 | 134 42 | (-) 5628 | -0.054669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.196200 Printed all double excitations greater than 0.038799 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7874 % Double Excitation Contribution (+/-): 0.0477 % / 4.1649 % ||T1||/||T2|| : 4.7685 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | -0.567615 | | 3 1 | 2 2 | 33 | | 0.686112 | | 3 1 | 3 2 | 34 | | 0.276412 | | 3 1 | 4 2 | 35 | | -0.280893 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.068906 | | 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | 0.046466 | | 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | 0.081858 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.080381 | | 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | -0.041569 | | 1 1 3 1 | 56 42 1 1 | 134 42 | (-) 5628 | -0.072783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.195742 Printed all double excitations greater than 0.041049 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7595 % Double Excitation Contribution (+/-): 0.0606 % / 4.1800 % ||T1||/||T2|| : 4.7521 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 33 | | -0.346278 | | 3 1 | 3 2 | 34 | | 0.897632 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 44 2 1 | 37 44 | (-) 5799 | 0.053338 | | 3 1 1 1 | 7 44 2 1 | 38 44 | (-) 5800 | 0.050530 | | 3 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | -0.063568 | | 3 1 1 1 | 9 44 2 1 | 40 44 | (-) 5802 | -0.108313 | | 3 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | -0.105363 | | 3 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | -0.044849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.195714 Printed all double excitations greater than 0.041185 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= 0.243487 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138797 3.776852 2 0.216481 5.890755 3 0.243489 6.625674 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -105.108532121922082 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2365 % Double Excitation Contribution (+/-): 0.0545 % / 3.7090 % ||T1||/||T2|| : 5.0568 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.773700 | | 3 1 | 2 2 | 33 | | 0.556634 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.053412 | | 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.044060 | | 1 1 3 1 | 14 41 1 1 | 92 41 | (-) 5452 | 0.043468 | | 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.052344 | | 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | -0.091203 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.088711 | | 1 1 3 1 | 56 42 1 1 | 134 42 | (-) 5628 | -0.054668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.196200 Printed all double excitations greater than 0.038800 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7874 % Double Excitation Contribution (+/-): 0.0477 % / 4.1648 % ||T1||/||T2|| : 4.7685 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | -0.567603 | | 3 1 | 2 2 | 33 | | 0.686118 | | 3 1 | 3 2 | 34 | | 0.276419 | | 3 1 | 4 2 | 35 | | -0.280896 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.068907 | | 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | 0.046465 | | 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | 0.081856 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.080379 | | 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | -0.041570 | | 1 1 3 1 | 56 42 1 1 | 134 42 | (-) 5628 | -0.072784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.195742 Printed all double excitations greater than 0.041049 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7595 % Double Excitation Contribution (+/-): 0.0606 % / 4.1800 % ||T1||/||T2|| : 4.7521 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 33 | | -0.346276 | | 3 1 | 3 2 | 34 | | 0.897632 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 44 2 1 | 37 44 | (-) 5799 | 0.053338 | | 3 1 1 1 | 7 44 2 1 | 38 44 | (-) 5800 | 0.050530 | | 3 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | -0.063568 | | 3 1 1 1 | 9 44 2 1 | 40 44 | (-) 5802 | -0.108313 | | 3 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | -0.105363 | | 3 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | -0.044849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.195714 Printed all double excitations greater than 0.041185 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= 0.216481 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138845 3.778170 2 0.216532 5.892139 Converged root to diff. -0.000051 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -105.135489047774939 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2432 % Double Excitation Contribution (+/-): 0.0543 % / 3.7025 % ||T1||/||T2|| : 5.0614 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.773677 | | 3 1 | 2 2 | 33 | | 0.556714 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.053383 | | 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.043980 | | 1 1 3 1 | 14 41 1 1 | 92 41 | (-) 5452 | 0.043417 | | 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.052258 | | 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | -0.091114 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.088644 | | 1 1 3 1 | 56 42 1 1 | 134 42 | (-) 5628 | -0.054637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.196207 Printed all double excitations greater than 0.038765 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7944 % Double Excitation Contribution (+/-): 0.0475 % / 4.1581 % ||T1||/||T2|| : 4.7726 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | -0.567740 | | 3 1 | 2 2 | 33 | | 0.686082 | | 3 1 | 3 2 | 34 | | 0.276411 | | 3 1 | 4 2 | 35 | | -0.280844 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.068861 | | 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | 0.046398 | | 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | 0.081786 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.080333 | | 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | -0.041513 | | 1 1 3 1 | 56 42 1 1 | 134 42 | (-) 5628 | -0.072727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.195749 Printed all double excitations greater than 0.041015 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.138845 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138978 3.781793 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.138978 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138978 3.781792 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 -105.213042853055384 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2657 % Double Excitation Contribution (+/-): 0.0541 % / 3.6802 % ||T1||/||T2|| : 5.0773 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.773754 | | 3 1 | 2 2 | 33 | | 0.556771 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.053228 | | 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.043785 | | 1 1 3 1 | 14 41 1 1 | 92 41 | (-) 5452 | 0.043297 | | 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.052018 | | 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | -0.090847 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.088379 | | 1 1 3 1 | 56 42 1 1 | 134 42 | (-) 5628 | -0.054461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.196230 Printed all double excitations greater than 0.038649 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 34406 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= 0.516112 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2446455184 6.6571431961 2 0.4542936040 12.3619578027 3 0.4869060432 13.2493874161 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.107375644430363 @@ 4 2 -104.897727558815831 @@ 4 3 -104.865115119602436 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.4630 % Double Excitation Contribution : 16.5370 % ||T1||/||T2|| : 2.2466 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | 0.901199 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 31 2 1 | 21 31 | 20797 | -0.109203 | | 4 1 1 1 | 6 31 2 1 | 22 31 | 20798 | -0.107786 | | 4 1 1 1 | 7 31 2 1 | 23 31 | 20799 | 0.129673 | | 4 1 1 1 | 8 31 2 1 | 24 31 | 20800 | 0.228639 | | 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | 0.218670 | | 3 1 2 1 | 1 31 1 1 | 33 31 | 20809 | 0.090357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.182716 Printed all double excitations greater than 0.081331 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.9388 % Double Excitation Contribution : 83.0612 % ||T1||/||T2|| : 0.4516 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | -0.179353 | | 4 1 | 2 2 | 18 | | -0.360939 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 32 32 | 4186 | -0.194986 | | 3 2 1 1 | 2 1 2 2 | 33 32 | 4187 | -0.254944 | | 3 2 1 1 | 1 2 2 2 | 32 33 | 4320 | -0.254944 | | 3 2 1 1 | 2 2 2 2 | 33 33 | 4321 | -0.317630 | | 3 2 1 1 | 4 2 2 2 | 35 33 | 4323 | 0.182848 | | 3 2 1 1 | 2 4 2 2 | 33 35 | 4589 | 0.182848 | | 4 1 1 1 | 8 31 2 1 | 24 31 | 20800 | 0.385350 | | 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | 0.355731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8793 Printed all single excitations greater than 0.082313 Printed all double excitations greater than 0.182276 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.7440 % Double Excitation Contribution : 26.2560 % ||T1||/||T2|| : 1.6759 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | 0.222235 | | 4 1 | 2 2 | 18 | | -0.817481 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 32 32 | 4186 | 0.105452 | | 3 2 1 1 | 2 1 2 2 | 33 32 | 4187 | 0.116536 | | 3 2 1 1 | 1 2 2 2 | 32 33 | 4320 | 0.116536 | | 4 1 1 1 | 8 31 2 1 | 24 31 | 20800 | -0.123206 | | 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | -0.112266 | | 4 1 1 1 | 7 33 1 1 | 7 33 | 20971 | 0.105165 | | 4 1 1 1 | 8 33 1 1 | 8 33 | 20972 | 0.103039 | | 4 1 1 1 | 9 33 1 1 | 9 33 | 20973 | -0.126030 | | 4 1 1 1 | 10 33 1 1 | 10 33 | 20974 | -0.221883 | | 4 1 1 1 | 13 33 1 1 | 13 33 | 20977 | -0.206819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.171749 Printed all double excitations greater than 0.102481 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= 0.486906 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244713 6.658984 2 0.454751 12.374399 3 0.487042 13.253075 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= 0.487042 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244713 6.658976 2 0.454749 12.374343 3 0.487041 13.253059 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -104.864980195459680 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.4944 % Double Excitation Contribution : 16.5056 % ||T1||/||T2|| : 2.2491 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | 0.901373 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 31 2 1 | 21 31 | 20797 | -0.109044 | | 4 1 1 1 | 6 31 2 1 | 22 31 | 20798 | -0.107677 | | 4 1 1 1 | 7 31 2 1 | 23 31 | 20799 | 0.129506 | | 4 1 1 1 | 8 31 2 1 | 24 31 | 20800 | 0.228424 | | 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | 0.218485 | | 3 1 2 1 | 1 31 1 1 | 33 31 | 20809 | 0.090319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.182751 Printed all double excitations greater than 0.081254 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.2236 % Double Excitation Contribution : 82.7764 % ||T1||/||T2|| : 0.4562 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | -0.178583 | | 4 1 | 2 2 | 18 | | -0.365098 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 32 32 | 4186 | -0.193718 | | 3 2 1 1 | 2 1 2 2 | 33 32 | 4187 | -0.253660 | | 3 2 1 1 | 1 2 2 2 | 32 33 | 4320 | -0.253660 | | 3 2 1 1 | 2 2 2 2 | 33 33 | 4321 | -0.316629 | | 3 2 1 1 | 4 2 2 2 | 35 33 | 4323 | 0.182615 | | 3 2 1 1 | 2 4 2 2 | 33 35 | 4589 | 0.182615 | | 4 1 1 1 | 8 31 2 1 | 24 31 | 20800 | 0.385392 | | 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | 0.356115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8796 Printed all single excitations greater than 0.083003 Printed all double excitations greater than 0.181963 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.4922 % Double Excitation Contribution : 26.5078 % ||T1||/||T2|| : 1.6651 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | 0.223380 | | 4 1 | 2 2 | 18 | | -0.815688 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 32 32 | 4186 | 0.105681 | | 3 2 1 1 | 2 1 2 2 | 33 32 | 4187 | 0.117191 | | 3 2 1 1 | 1 2 2 2 | 32 33 | 4320 | 0.117191 | | 3 2 1 1 | 2 2 2 2 | 33 33 | 4321 | 0.103439 | | 4 1 1 1 | 8 31 2 1 | 24 31 | 20800 | -0.125592 | | 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | -0.114696 | | 4 1 1 1 | 7 33 1 1 | 7 33 | 20971 | 0.104938 | | 4 1 1 1 | 8 33 1 1 | 8 33 | 20972 | 0.103029 | | 4 1 1 1 | 9 33 1 1 | 9 33 | 20973 | -0.125769 | | 4 1 1 1 | 10 33 1 1 | 10 33 | 20974 | -0.221929 | | 4 1 1 1 | 13 33 1 1 | 13 33 | 20977 | -0.206834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.171455 Printed all double excitations greater than 0.102971 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= 0.454749 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244785 6.660945 2 0.455239 12.387678 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= 0.455239 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244784 6.660918 2 0.455232 12.387480 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 -104.896789651690710 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.5310 % Double Excitation Contribution : 16.4690 % ||T1||/||T2|| : 2.2521 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | 0.901575 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 31 2 1 | 21 31 | 20797 | -0.108829 | | 4 1 1 1 | 6 31 2 1 | 22 31 | 20798 | -0.107560 | | 4 1 1 1 | 7 31 2 1 | 23 31 | 20799 | 0.129259 | | 4 1 1 1 | 8 31 2 1 | 24 31 | 20800 | 0.228198 | | 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | 0.218258 | | 3 1 2 1 | 1 31 1 1 | 33 31 | 20809 | 0.090274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.182791 Printed all double excitations greater than 0.081164 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.5367 % Double Excitation Contribution : 82.4633 % ||T1||/||T2|| : 0.4612 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | -0.177842 | | 4 1 | 2 2 | 18 | | -0.369649 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 32 32 | 4186 | -0.192349 | | 3 2 1 1 | 2 1 2 2 | 33 32 | 4187 | -0.252243 | | 3 2 1 1 | 1 2 2 2 | 32 33 | 4320 | -0.252243 | | 3 2 1 1 | 2 2 2 2 | 33 33 | 4321 | -0.315399 | | 3 2 1 1 | 4 2 2 2 | 35 33 | 4323 | 0.182232 | | 3 2 1 1 | 2 4 2 2 | 33 35 | 4589 | 0.182232 | | 4 1 1 1 | 8 31 2 1 | 24 31 | 20800 | 0.385582 | | 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | 0.356597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8799 Printed all single excitations greater than 0.083754 Printed all double excitations greater than 0.181619 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.244784 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.245236 6.673218 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.245236 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.245235 6.673196 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 -105.106785726499311 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.7430 % Double Excitation Contribution : 16.2570 % ||T1||/||T2|| : 2.2696 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | 0.902751 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 31 2 1 | 21 31 | 20797 | -0.107705 | | 4 1 1 1 | 6 31 2 1 | 22 31 | 20798 | -0.106877 | | 4 1 1 1 | 7 31 2 1 | 23 31 | 20799 | 0.127991 | | 4 1 1 1 | 8 31 2 1 | 24 31 | 20800 | 0.226823 | | 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | 0.216939 | | 3 1 2 1 | 1 31 1 1 | 33 31 | 20809 | 0.089959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.183022 Printed all double excitations greater than 0.080640 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 68718 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= 0.523769 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2446822827 6.6581436045 2 0.4741412090 12.9020386078 3 0.4923664889 13.3979737011 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.107338880098837 @@ 4 2 -104.877879953822401 @@ 4 3 -104.859654673935168 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4777 % Double Excitation Contribution (+/-): 0.0544 % / 4.4679 % ||T1||/||T2|| : 4.5948 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | 0.963278 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 31 2 1 | 21 31 | (-) 20797 | 0.057256 | | 4 1 1 1 | 6 31 2 1 | 22 31 | (-) 20798 | 0.056623 | | 4 1 1 1 | 7 31 2 1 | 23 31 | (-) 20799 | -0.067824 | | 4 1 1 1 | 8 31 2 1 | 24 31 | (-) 20800 | -0.119640 | | 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | -0.115535 | | 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | -0.048172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.195425 Printed all double excitations greater than 0.042532 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.7134 % Double Excitation Contribution (+/-): 0.1801 % / 18.1065 % ||T1||/||T2|| : 2.1139 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | -0.217791 | | 4 1 | 2 2 | 18 | | -0.869188 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 6 31 2 1 | 22 31 | (-) 20798 | 0.093899 | | 4 1 1 1 | 8 31 2 1 | 24 31 | (-) 20800 | -0.255565 | | 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | -0.243660 | | 4 1 1 1 | 12 31 2 1 | 28 31 | (-) 20804 | 0.094541 | | 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | -0.088205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.180791 Printed all double excitations greater than 0.085526 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.2311 % Double Excitation Contribution (+/-): 0.2127 % / 21.5562 % ||T1||/||T2|| : 1.8957 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | 0.471807 | | 4 1 | 2 2 | 18 | | -0.697057 | | 4 1 | 3 2 | 19 | | 0.257668 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 8 31 2 1 | 24 31 | (-) 20800 | 0.241252 | | 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | 0.225067 | | 4 1 1 1 | 12 31 2 1 | 28 31 | (-) 20804 | -0.099167 | | 4 1 1 1 | 10 33 1 1 | 10 33 | (-) 20974 | 0.139383 | | 4 1 1 1 | 13 33 1 1 | 13 33 | (-) 20977 | 0.121777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.176897 Printed all double excitations greater than 0.093314 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= 0.492366 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244748 6.659926 2 0.474344 12.907568 3 0.492606 13.404487 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= 0.492606 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244748 6.659918 2 0.474343 12.907534 3 0.492604 13.404446 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 -104.859416803080549 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4896 % Double Excitation Contribution (+/-): 0.0542 % / 4.4562 % ||T1||/||T2|| : 4.6012 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | 0.963339 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 31 2 1 | 21 31 | (-) 20797 | 0.057150 | | 4 1 1 1 | 6 31 2 1 | 22 31 | (-) 20798 | 0.056547 | | 4 1 1 1 | 7 31 2 1 | 23 31 | (-) 20799 | -0.067711 | | 4 1 1 1 | 8 31 2 1 | 24 31 | (-) 20800 | -0.119482 | | 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | -0.115390 | | 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | -0.048131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.195438 Printed all double excitations greater than 0.042476 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.0841 % Double Excitation Contribution (+/-): 0.1772 % / 17.7387 % ||T1||/||T2|| : 2.1405 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | -0.212779 | | 4 1 | 2 2 | 18 | | -0.872491 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 6 31 2 1 | 22 31 | (-) 20798 | 0.092838 | | 4 1 1 1 | 8 31 2 1 | 24 31 | (-) 20800 | -0.252622 | | 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | -0.241059 | | 4 1 1 1 | 12 31 2 1 | 28 31 | (-) 20804 | 0.093365 | | 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | -0.087404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.181201 Printed all double excitations greater than 0.084654 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.8593 % Double Excitation Contribution (+/-): 0.2154 % / 21.9253 % ||T1||/||T2|| : 1.8753 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | 0.474750 | | 4 1 | 2 2 | 18 | | -0.691528 | | 4 1 | 3 2 | 19 | | 0.260157 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 8 31 2 1 | 24 31 | (-) 20800 | 0.244009 | | 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | 0.227897 | | 4 1 1 1 | 12 31 2 1 | 28 31 | (-) 20804 | -0.100198 | | 4 1 1 1 | 10 33 1 1 | 10 33 | (-) 20974 | 0.139339 | | 4 1 1 1 | 13 33 1 1 | 13 33 | (-) 20977 | 0.121707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.176476 Printed all double excitations greater than 0.094108 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= 0.474343 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244770 6.660531 2 0.474457 12.910637 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= 0.474457 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244770 6.660530 2 0.474457 12.910629 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -104.877564274149833 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4947 % Double Excitation Contribution (+/-): 0.0542 % / 4.4510 % ||T1||/||T2|| : 4.6039 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | 0.963368 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 31 2 1 | 21 31 | (-) 20797 | 0.057132 | | 4 1 1 1 | 6 31 2 1 | 22 31 | (-) 20798 | 0.056514 | | 4 1 1 1 | 7 31 2 1 | 23 31 | (-) 20799 | -0.067689 | | 4 1 1 1 | 8 31 2 1 | 24 31 | (-) 20800 | -0.119392 | | 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | -0.115309 | | 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | -0.048111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.195443 Printed all double excitations greater than 0.042451 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.2957 % Double Excitation Contribution (+/-): 0.1755 % / 17.5288 % ||T1||/||T2|| : 2.1560 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | -0.209914 | | 4 1 | 2 2 | 18 | | -0.874372 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 6 31 2 1 | 22 31 | (-) 20798 | 0.092245 | | 4 1 1 1 | 8 31 2 1 | 24 31 | (-) 20800 | -0.250928 | | 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | -0.239525 | | 4 1 1 1 | 12 31 2 1 | 28 31 | (-) 20804 | 0.092692 | | 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | -0.086932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.181434 Printed all double excitations greater than 0.084153 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.244770 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.245233 6.673130 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.245233 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.245233 6.673127 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -105.106788260300902 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5763 % Double Excitation Contribution (+/-): 0.0532 % / 4.3705 % ||T1||/||T2|| : 4.6481 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | 0.963777 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 31 2 1 | 21 31 | (-) 20797 | 0.056280 | | 4 1 1 1 | 6 31 2 1 | 22 31 | (-) 20798 | 0.055994 | | 4 1 1 1 | 7 31 2 1 | 23 31 | (-) 20799 | -0.066712 | | 4 1 1 1 | 8 31 2 1 | 24 31 | (-) 20800 | -0.118360 | | 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | -0.114363 | | 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | -0.047884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.195526 Printed all double excitations greater than 0.042065 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -105.0533742769 Total MP2 energy: -105.3313294395 Total CC2 energy: -105.3383748571 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1544919 | 4.20394 | 33907.043 | 93.07 | | ^1A1 | 2 | 0.1728792 | 4.70428 | 37942.589 | 94.85 | | ^1A1 | 3 | 0.2004797 | 5.45533 | 44000.206 | 93.93 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0680859 | 1.85271 | 14943.125 | 99.64 | | ^3A1 | 2 | 0.1413496 | 3.84632 | 31022.662 | 98.81 | | ^3A1 | 3 | 0.1971071 | 5.36356 | 43260.012 | 98.16 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1574455 | 4.28431 | 34555.290 | 92.55 | | ^1B1 | 2 | 0.2339394 | 6.36582 | 51343.768 | 92.47 | | ^1B1 | 3 | 0.2576680 | 7.01150 | 56551.583 | 92.92 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1489306 | 4.05261 | 32686.479 | 98.69 | | ^3B1 | 2 | 0.2249025 | 6.11991 | 49360.404 | 98.16 | | ^3B1 | 3 | 0.2554750 | 6.95183 | 56070.284 | 98.52 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1574455 | 4.28431 | 34555.290 | 92.55 | | ^1B2 | 2 | 0.2339394 | 6.36582 | 51343.768 | 92.47 | | ^1B2 | 3 | 0.2576680 | 7.01150 | 56551.583 | 92.92 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1489306 | 4.05261 | 32686.479 | 98.69 | | ^3B2 | 2 | 0.2249025 | 6.11991 | 49360.404 | 98.16 | | ^3B2 | 3 | 0.2554750 | 6.95183 | 56070.284 | 98.52 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2567386 | 6.98621 | 56347.609 | 93.08 | | ^1A2 | 2 | 0.4930114 | 13.41552 | 108203.489 | 93.99 | | ^1A2 | 3 | 0.5374004 | 14.62341 | 117945.745 | 92.40 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2583402 | 7.02980 | 56699.127 | 98.49 | | ^3A2 | 2 | 0.4930322 | 13.41609 | 108208.067 | 98.68 | | ^3A2 | 3 | 0.5404208 | 14.70560 | 118608.661 | 98.60 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -105.1838829993 2 ^1A1 -105.1654956984 3 ^1A1 -105.1378951641 1 ^3A1 -105.2702889702 2 ^3A1 -105.1970252087 3 ^3A1 -105.1412677354 1 ^1B1 -105.1809293714 2 ^1B1 -105.1044354328 3 ^1B1 -105.0807068855 1 ^3B1 -105.1894442980 2 ^3B1 -105.1134723074 3 ^3B1 -105.0828998432 1 ^1B2 -105.1809293714 2 ^1B2 -105.1044354328 3 ^1B2 -105.0807068855 1 ^3B2 -105.1894442980 2 ^3B2 -105.1134723074 3 ^3B2 -105.0828998432 1 ^1A2 -105.0816362595 2 ^1A2 -104.8453634792 3 ^1A2 -104.8009744973 1 ^3A2 -105.0800346246 2 ^3A2 -104.8453426231 3 ^3A2 -104.7979540269 Total SCF energy: -105.0533742769 Total RSTAR energy: -105.3383748571 Total CCSD energy: -105.3419723158 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1530546 | 4.16483 | 33591.600 | 88.69 | | ^1A1 | 2 | 0.1714336 | 4.66494 | 37625.320 | 89.93 | | ^1A1 | 3 | 0.1990655 | 5.41685 | 43689.822 | 90.35 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0681981 | 1.85576 | 14967.752 | 99.55 | | ^3A1 | 2 | 0.1392575 | 3.78939 | 30563.485 | 97.88 | | ^3A1 | 3 | 0.1925685 | 5.24006 | 42263.901 | 96.58 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1534111 | 4.17453 | 33669.850 | 87.09 | | ^1B1 | 2 | 0.2306180 | 6.27544 | 50614.808 | 87.07 | | ^1B1 | 3 | 0.2532830 | 6.89218 | 55589.195 | 87.69 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1448526 | 3.94164 | 31791.462 | 97.44 | | ^3B1 | 2 | 0.2231980 | 6.07353 | 48986.302 | 97.03 | | ^3B1 | 3 | 0.2503040 | 6.81112 | 54935.373 | 97.05 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1534111 | 4.17453 | 33669.850 | 87.09 | | ^1B2 | 2 | 0.2306180 | 6.27544 | 50614.808 | 87.07 | | ^1B2 | 3 | 0.2532830 | 6.89218 | 55589.195 | 87.69 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1448526 | 3.94164 | 31791.462 | 97.44 | | ^3B2 | 2 | 0.2231980 | 6.07353 | 48986.302 | 97.03 | | ^3B2 | 3 | 0.2503040 | 6.81112 | 54935.373 | 97.05 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2528984 | 6.88172 | 55504.786 | 87.96 | | ^1A2 | 2 | 0.4845054 | 13.18406 | 106336.634 | 75.66 | | ^1A2 | 3 | 0.5161118 | 14.04412 | 113273.437 | 20.49 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2522378 | 6.86374 | 55359.803 | 96.91 | | ^3A2 | 2 | 0.4866292 | 13.24185 | 106802.753 | 96.12 | | ^3A2 | 3 | 0.5237685 | 14.25247 | 114953.903 | 82.22 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -105.1889177210 2 ^1A1 -105.1705387435 3 ^1A1 -105.1429068375 1 ^3A1 -105.2737742170 2 ^3A1 -105.2027148304 3 ^3A1 -105.1494038097 1 ^1B1 -105.1885611914 2 ^1B1 -105.1113542777 3 ^1B1 -105.0886893034 1 ^3B1 -105.1971197560 2 ^3B1 -105.1187743012 3 ^3B1 -105.0916683385 1 ^1B2 -105.1885611914 2 ^1B2 -105.1113542777 3 ^1B2 -105.0886893034 1 ^3B2 -105.1971197560 2 ^3B2 -105.1187743012 3 ^3B2 -105.0916683385 1 ^1A2 -105.0890738990 2 ^1A2 -104.8574669575 3 ^1A2 -104.8258605572 1 ^3A2 -105.0897344919 2 ^3A2 -104.8553431621 3 ^3A2 -104.8182037924 Total SCF energy: -105.0533742769 Total RSTAR energy: -105.3419723158 Total CC3 energy: -105.3520211628 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1448284 | 3.94098 | 31786.167 | 84.54 | | ^1A1 | 2 | 0.1623771 | 4.41851 | 35637.650 | 85.78 | | ^1A1 | 3 | 0.1930029 | 5.25188 | 42359.233 | 87.99 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0695087 | 1.89143 | 15255.395 | 99.46 | | ^3A1 | 2 | 0.1342785 | 3.65390 | 29470.720 | 96.89 | | ^3A1 | 3 | 0.1848630 | 5.03038 | 40572.731 | 95.13 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1451903 | 3.95083 | 31865.596 | 82.61 | | ^1B1 | 2 | 0.2224678 | 6.05366 | 48826.037 | 82.43 | | ^1B1 | 3 | 0.2454573 | 6.67923 | 53871.654 | 83.56 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1389783 | 3.78179 | 30502.213 | 96.27 | | ^3B1 | 2 | 0.2165321 | 5.89214 | 47523.306 | 95.79 | | ^3B1 | 3 | 0.2434890 | 6.62567 | 53439.667 | 95.76 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1451903 | 3.95083 | 31865.596 | 82.61 | | ^1B2 | 2 | 0.2224678 | 6.05366 | 48826.037 | 82.43 | | ^1B2 | 3 | 0.2454573 | 6.67923 | 53871.654 | 83.56 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1389783 | 3.78179 | 30502.213 | 96.27 | | ^3B2 | 2 | 0.2165321 | 5.89214 | 47523.306 | 95.79 | | ^3B2 | 3 | 0.2434890 | 6.62567 | 53439.667 | 95.76 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2452354 | 6.67320 | 53822.956 | 83.74 | | ^1A2 | 2 | 0.4552315 | 12.38748 | 99911.767 | 17.54 | | ^1A2 | 3 | 0.4870410 | 13.25306 | 106893.136 | 73.49 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2452329 | 6.67313 | 53822.400 | 95.58 | | ^3A2 | 2 | 0.4744569 | 12.91063 | 104131.250 | 82.30 | | ^3A2 | 3 | 0.4926044 | 13.40445 | 108114.159 | 77.86 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -105.2071927261 2 ^1A1 -105.1896440808 3 ^1A1 -105.1590182966 1 ^3A1 -105.2825124680 2 ^3A1 -105.2177426793 3 ^3A1 -105.1671581962 1 ^1B1 -105.2068308210 2 ^1B1 -105.1295533679 3 ^1B1 -105.1065638429 1 ^3B1 -105.2130428531 2 ^3B1 -105.1354890478 3 ^3B1 -105.1085321219 1 ^1B2 -105.2068308210 2 ^1B2 -105.1295533679 3 ^1B2 -105.1065638429 1 ^3B2 -105.2130428531 2 ^3B2 -105.1354890478 3 ^3B2 -105.1085321219 1 ^1A2 -105.1067857265 2 ^1A2 -104.8967896517 3 ^1A2 -104.8649801955 1 ^3A2 -105.1067882603 2 ^3A2 -104.8775642741 3 ^3A2 -104.8594168031 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 25664.480 6461.126 Date and time (Linux) : Wed Jan 22 22:50:20 2020 Host name : nazare087.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 7 hours 7 minutes 53 seconds Total wall time used in DALTON: 1 hour 47 minutes 45 seconds Date and time (Linux) : Wed Jan 22 22:50:20 2020 Host name : nazare087.cluster