************************************************************************ *************** 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 13:28:38 2020 Host name : nazare089.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/BF/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=5.0 Atoms=1 B 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 2.900 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 5.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 5 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" Atomic type no. 2 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 1.06395945 Isotope 1 5 : 0.00000000 0.00000000 -1.83604055 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- B 11.009305 F 18.998403 Total mass: 30.007708 amu Natural abundance: 80.100 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVQZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- B 1 5.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] F 1 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] ---------------------------------------------------------------------- total: 2 14.0000 166 140 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 B : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.8360405500 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.0639594500 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 B z 3 2 F z 6 Symmetry B1 ( 2) 3 B x 1 4 F x 4 Symmetry B2 ( 3) 5 B y 2 6 F y 5 Interatomic separations (in Angstrom): -------------------------------------- B F ------ ------ B : 0.000000 F : 1.534614 0.000000 Max interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F B 1.534614 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 16.415059 0.000000 1.000000 0.000000 IC 16.415059 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 30787.52 MHz ( 1.026961 cm-1) @ Nuclear repulsion energy : 15.517241379310 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 60 32 32 16 Symmetry A1 ( 1) 1 B s 1 2 B s 2 3 B s 3 4 B s 4 5 B s 5 6 B pz 8 7 B pz 11 8 B pz 14 9 B pz 17 10 B dxx 18 11 B dyy 21 12 B dzz 23 13 B dxx 24 14 B dyy 27 15 B dzz 29 16 B dxx 30 17 B dyy 33 18 B dzz 35 19 B fxxz 38 20 B fyyz 43 21 B fzzz 45 22 B fxxz 48 23 B fyyz 53 24 B fzzz 55 25 B g500 56 26 B g500 59 27 B g500 61 28 B g500 66 29 B g500 68 30 B g500 70 31 F s 71 32 F s 72 33 F s 73 34 F s 74 35 F s 75 36 F pz 78 37 F pz 81 38 F pz 84 39 F pz 87 40 F dxx 88 41 F dyy 91 42 F dzz 93 43 F dxx 94 44 F dyy 97 45 F dzz 99 46 F dxx 100 47 F dyy 103 48 F dzz 105 49 F fxxz 108 50 F fyyz 113 51 F fzzz 115 52 F fxxz 118 53 F fyyz 123 54 F fzzz 125 55 F g500 126 56 F g500 129 57 F g500 131 58 F g500 136 59 F g500 138 60 F g500 140 Symmetry B1 ( 2) 61 B px 6 62 B px 9 63 B px 12 64 B px 15 65 B dxz 20 66 B dxz 26 67 B dxz 32 68 B fxxx 36 69 B fxyy 39 70 B fxzz 41 71 B fxxx 46 72 B fxyy 49 73 B fxzz 51 74 B g500 58 75 B g500 63 76 B g500 65 77 F px 76 78 F px 79 79 F px 82 80 F px 85 81 F dxz 90 82 F dxz 96 83 F dxz 102 84 F fxxx 106 85 F fxyy 109 86 F fxzz 111 87 F fxxx 116 88 F fxyy 119 89 F fxzz 121 90 F g500 128 91 F g500 133 92 F g500 135 Symmetry B2 ( 3) 93 B py 7 94 B py 10 95 B py 13 96 B py 16 97 B dyz 22 98 B dyz 28 99 B dyz 34 100 B fxxy 37 101 B fyyy 42 102 B fyzz 44 103 B fxxy 47 104 B fyyy 52 105 B fyzz 54 106 B g500 60 107 B g500 67 108 B g500 69 109 F py 77 110 F py 80 111 F py 83 112 F py 86 113 F dyz 92 114 F dyz 98 115 F dyz 104 116 F fxxy 107 117 F fyyy 112 118 F fyzz 114 119 F fxxy 117 120 F fyyy 122 121 F fyzz 124 122 F g500 130 123 F g500 137 124 F g500 139 Symmetry A2 ( 4) 125 B dxy 19 126 B dxy 25 127 B dxy 31 128 B fxyz 40 129 B fxyz 50 130 B g500 57 131 B g500 62 132 B g500 64 133 F dxy 89 134 F dxy 95 135 F dxy 101 136 F fxyz 110 137 F fxyz 120 138 F g500 127 139 F g500 132 140 F g500 134 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z 0.39543230 1.00508859 3.35261466 Time used in DERHAM is 0.14 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 4.64 seconds Total CPU time used in HERMIT: 4.99 seconds Total wall time used in HERMIT: 1.26 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 -26.383656 -7.697807 -1.672418 -0.798559 -0.418828 -0.213833 Huckel EWMO eigenvalues for symmetry : 2 -0.751617 -0.288283 Huckel EWMO eigenvalues for symmetry : 3 -0.751617 -0.288283 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 13:28:39 2020 Host name : nazare089.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 140 | 60 32 32 16 @ Number of basis functions 140 | 60 32 32 16 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 1.20 seconds WALL time used in FORMSUP is 0.62 seconds @ 1 -123.997542636 1.66D+00 -1.24D+02 5 1 1 0 Virial theorem: -V/T = 1.991642 @ MULPOP B 0.58; F -0.58; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -124.101051495 5.78D-01 -1.04D-01 5 1 1 0 Virial theorem: -V/T = 2.009931 @ MULPOP B 0.37; F -0.37; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -124.115097044 2.07D-01 -1.40D-02 5 1 1 0 Virial theorem: -V/T = 2.000596 @ MULPOP B 0.41; F -0.41; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -124.117749502 5.38D-02 -2.65D-03 5 1 1 0 Virial theorem: -V/T = 2.003132 @ MULPOP B 0.39; F -0.39; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -124.118259404 2.03D-02 -5.10D-04 5 1 1 0 Virial theorem: -V/T = 2.002984 @ MULPOP B 0.39; F -0.39; 5 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 6 -124.118350939 4.36D-03 -9.15D-05 5 1 1 0 Virial theorem: -V/T = 2.002975 @ MULPOP B 0.39; F -0.39; ----------------------------------------------------------------------------- @ 7 -124.118354303 5.52D-04 -3.36D-06 5 1 1 0 Virial theorem: -V/T = 2.002992 @ MULPOP B 0.39; F -0.39; ----------------------------------------------------------------------------- @ 8 -124.118354360 7.03D-05 -5.71D-08 5 1 1 0 Virial theorem: -V/T = 2.002991 @ MULPOP B 0.39; F -0.39; ----------------------------------------------------------------------------- @ 9 -124.118354361 6.39D-06 -7.14D-10 5 1 1 0 Virial theorem: -V/T = 2.002991 @ MULPOP B 0.39; F -0.39; ----------------------------------------------------------------------------- @ 10 -124.118354361 8.23D-07 -3.64D-12 5 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -124.118354360950 8.23D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 14 Orbital occupations : 5 1 1 0 Sym Hartree-Fock orbital energies 1 A1 -26.30711349 -7.77088000 -1.57436267 -0.74209015 -0.44053678 0.11987134 0.13420880 0.33263213 0.36540510 0.42284593 0.48899608 0.63360387 0.73042962 1.06566622 1.06984200 1.13690678 1.17147603 1.25830122 1.52407133 1.80880826 1.80896629 2.15513749 2.30005534 2.38937474 2.53359476 2 B1 -0.65256811 0.04768993 0.20580278 0.43096596 0.64938196 0.73262205 1.10099495 1.19872680 1.38793417 1.51129895 2.19210848 2.41746616 2.42976848 3.35508586 3.80536558 3.90184652 4.02507137 4.07502070 4.59414491 4.94914895 5.33009758 3 B2 -0.65256811 0.04768993 0.20580278 0.43096596 0.64938196 0.73262205 1.10099495 1.19872680 1.38793417 1.51129895 2.19210848 2.41746616 2.42976848 3.35508586 3.80536558 3.90184652 4.02507137 4.07502070 4.59414491 4.94914895 5.33009758 4 A2 0.36540510 1.06566622 1.17147603 1.80896629 2.38937474 3.36324010 3.42060305 3.93167881 4.94246996 5.04356969 5.48811898 11.96983526 12.04249460 14.99697873 15.41352582 31.44207730 E(LUMO) : 0.04768993 au (symmetry 2) - E(HOMO) : -0.44053678 au (symmetry 1) ------------------------------------------ gap : 0.48822672 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.546 0.959 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -124.118354360950 @ Nuclear repulsion: 15.517241379310 @ Electronic energy: -139.635595740260 @ Final gradient norm: 0.000000822842 Date and time (Linux) : Wed Jan 22 13:28:40 2020 Host name : nazare089.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 22Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :s 0.0000 0.9989 -0.0066 0.0038 -0.0035 0.1423 -0.0689 2 B :s 0.0001 -0.0066 0.1181 -0.5033 -0.8319 0.8630 -0.5951 3 B :s -0.0000 -0.0089 0.0008 -0.0687 0.0461 4.2947 -2.0320 4 B :s -0.0000 0.0166 -0.0325 0.1622 -0.1045 -4.6103 2.7401 5 B :s 0.0000 0.0019 -0.0202 0.1478 -0.1124 -7.9775 2.8765 6 B :pz 0.0001 0.0330 0.1131 -0.2560 0.4918 -0.2663 -0.1851 7 B :pz -0.0001 -0.0187 -0.0016 -0.0190 -0.0140 -0.1837 -0.6442 8 B :pz 0.0003 -0.0205 -0.0514 0.1510 -0.0364 1.1547 3.0961 9 B :pz -0.0000 -0.0082 -0.0241 0.0744 -0.0801 -0.4325 -1.5792 10 B :dxx -0.0000 0.0009 -0.0015 0.0043 -0.0038 -0.1815 0.0860 11 B :dyy -0.0000 0.0009 -0.0015 0.0043 -0.0038 -0.1815 0.0860 12 B :dzz 0.0000 0.0010 0.0049 -0.0031 0.0023 -0.1905 0.0924 13 B :dxx 0.0000 -0.0030 -0.0034 -0.0099 0.0105 1.4349 -0.7002 14 B :dyy 0.0000 -0.0030 -0.0034 -0.0099 0.0105 1.4349 -0.7002 15 B :dzz -0.0002 -0.0046 0.0029 -0.0415 0.0346 1.5118 -0.6934 16 B :dxx -0.0000 -0.0005 -0.0031 -0.0099 0.0105 1.4934 -0.6386 17 B :dyy -0.0000 -0.0005 -0.0031 -0.0099 0.0105 1.4934 -0.6386 18 B :dzz 0.0000 -0.0008 0.0011 -0.0027 0.0209 1.6823 -0.5470 19 B :fxxz -0.0000 0.0009 -0.0003 0.0002 -0.0003 -0.0028 -0.0151 20 B :fyyz -0.0000 0.0009 -0.0003 0.0002 -0.0003 -0.0028 -0.0151 21 B :fzzz -0.0000 0.0008 0.0019 -0.0024 0.0008 -0.0032 -0.0153 22 B :fxxz -0.0000 0.0008 0.0008 -0.0068 -0.0022 -0.0995 -0.3056 23 B :fyyz -0.0000 0.0008 0.0008 -0.0068 -0.0022 -0.0995 -0.3056 24 B :fzzz -0.0001 0.0004 0.0031 -0.0096 -0.0013 -0.0639 -0.2957 25 B :g500 -0.0000 0.0002 0.0000 0.0005 -0.0007 -0.0589 0.0289 26 B :g500 -0.0000 0.0003 0.0000 0.0010 -0.0013 -0.1178 0.0579 27 B :g500 0.0000 0.0004 0.0001 0.0021 -0.0016 -0.1231 0.0586 28 B :g500 -0.0000 0.0002 0.0000 0.0005 -0.0007 -0.0589 0.0289 29 B :g500 0.0000 0.0004 0.0001 0.0021 -0.0016 -0.1231 0.0586 30 B :g500 0.0000 0.0002 0.0007 0.0012 -0.0008 -0.0615 0.0297 31 F :s 1.0017 0.0000 -0.0081 0.0001 0.0002 0.0032 0.0090 32 F :s 0.0066 0.0009 0.9311 0.1817 0.0634 0.1230 0.1756 33 F :s -0.0000 -0.0005 0.0059 0.0133 -0.0039 -0.0141 -0.0673 34 F :s -0.0023 0.0005 -0.0047 -0.0036 0.0077 0.1059 0.0301 35 F :s -0.0029 0.0030 -0.0134 0.0316 0.0309 -0.3972 0.3136 36 F :pz -0.0045 -0.0013 -0.0513 0.8031 -0.3316 0.0179 -0.1349 37 F :pz 0.0024 0.0017 0.0019 -0.0009 0.0011 0.0395 0.0565 38 F :pz 0.0020 -0.0049 -0.0136 -0.0286 0.0049 -0.2069 -0.2387 39 F :pz 0.0010 -0.0005 0.0062 0.0021 -0.0292 0.3654 0.1526 46 F :dxx 0.0002 -0.0003 0.0041 0.0079 -0.0031 0.0121 -0.0484 47 F :dyy 0.0002 -0.0003 0.0041 0.0079 -0.0031 0.0121 -0.0484 48 F :dzz 0.0003 0.0008 0.0093 -0.0068 0.0016 -0.0148 -0.0433 52 F :fxxz -0.0001 0.0006 0.0010 0.0025 -0.0008 0.0230 0.0217 53 F :fyyz -0.0001 0.0006 0.0010 0.0025 -0.0008 0.0230 0.0217 54 F :fzzz -0.0001 0.0003 -0.0001 0.0052 -0.0018 0.0240 0.0238 Orbital 8 9 10 11 12 13 14 1 B :s 0.0625 0.0000 0.1341 0.3034 0.0378 -0.0238 -0.0000 2 B :s 0.4807 0.0000 0.1924 0.8220 0.1223 -0.3298 -0.0000 3 B :s 2.0676 0.0000 5.2882 9.8411 0.8953 -1.2235 -0.0000 4 B :s -2.7879 -0.0000 -11.3000 -13.9989 -1.0184 4.6662 0.0000 5 B :s -2.8939 -0.0000 -2.6381 -10.1155 -1.3393 -1.7581 0.0000 6 B :pz 0.5921 -0.0000 -0.4670 0.1959 1.0065 -0.9637 0.0000 7 B :pz -0.9072 0.0000 0.7412 -0.3916 2.6212 -1.2375 -0.0000 8 B :pz 4.1333 -0.0000 -5.4064 2.8647 -10.8725 7.0152 0.0000 9 B :pz -1.5489 0.0000 0.6671 -0.0042 0.5925 -1.1231 -0.0000 10 B :dxx -0.0617 -0.1308 -0.2025 -0.4291 0.0034 0.1247 0.3479 11 B :dyy -0.0617 0.1308 -0.2025 -0.4291 0.0034 0.1247 -0.3479 12 B :dzz -0.1202 -0.0000 -0.1993 -0.4126 -0.1884 -0.1753 0.0000 13 B :dxx 0.5894 0.7485 1.6980 3.3668 0.0095 -0.9167 -2.4273 14 B :dyy 0.5894 -0.7485 1.6980 3.3668 0.0095 -0.9167 2.4273 15 B :dzz 0.8081 0.0000 1.6051 3.3212 1.2694 0.9791 -0.0000 16 B :dxx 0.8366 -0.6624 1.3547 2.6936 0.4718 0.3660 0.5782 17 B :dyy 0.8366 0.6624 1.3547 2.6936 0.4718 0.3660 -0.5782 18 B :dzz 0.2241 0.0000 -0.3208 3.8252 -0.4287 -0.0155 -0.0000 19 B :fxxz -0.0216 0.0004 0.0002 0.0017 0.0511 -0.0192 0.0081 20 B :fyyz -0.0216 -0.0004 0.0002 0.0017 0.0511 -0.0192 -0.0081 21 B :fzzz -0.0264 0.0000 0.0059 -0.0031 0.0593 -0.0163 -0.0000 22 B :fxxz -0.3925 -0.0066 0.3966 -0.2025 1.1464 -0.6057 -0.0876 23 B :fyyz -0.3925 0.0066 0.3966 -0.2025 1.1464 -0.6057 0.0876 24 B :fzzz -0.4656 0.0000 0.1554 -0.0651 1.2284 -0.4170 -0.0000 25 B :g500 -0.0186 -0.0627 -0.0652 -0.1414 0.0102 0.0555 0.1839 26 B :g500 -0.0371 -0.0000 -0.1303 -0.2829 0.0203 0.1109 0.0000 27 B :g500 -0.0587 -0.0626 -0.1288 -0.2747 -0.0781 -0.0352 0.1840 28 B :g500 -0.0186 0.0627 -0.0652 -0.1414 0.0102 0.0555 -0.1839 29 B :g500 -0.0587 0.0626 -0.1288 -0.2747 -0.0781 -0.0352 -0.1840 30 B :g500 -0.0465 -0.0000 -0.0841 -0.1230 -0.0765 -0.0740 0.0000 31 F :s 0.0107 -0.0000 0.0154 -0.0208 0.0194 0.0350 0.0000 32 F :s -0.0831 -0.0000 0.3089 -0.1968 0.0623 0.0697 0.0000 33 F :s -0.1114 -0.0000 -0.1943 0.2419 -0.2652 -0.3507 0.0000 34 F :s -0.0624 0.0000 -0.6712 0.5533 -0.2900 0.2882 -0.0000 35 F :s 0.9129 -0.0000 5.5628 -4.4004 2.1573 -0.8222 0.0000 36 F :pz 0.3886 0.0000 -0.1506 -0.0319 -0.0175 -0.4585 -0.0000 37 F :pz 0.1358 -0.0000 0.0097 -0.0067 0.0124 0.3639 0.0000 38 F :pz -0.5283 0.0000 0.1351 -0.0663 -0.2378 -1.7969 -0.0000 39 F :pz 0.1457 0.0000 -2.2750 1.1410 0.7978 2.5932 -0.0000 40 F :dxx -0.0043 -0.0006 -0.0033 0.0067 -0.0098 -0.0133 -0.0011 41 F :dyy -0.0043 0.0006 -0.0033 0.0067 -0.0098 -0.0133 0.0011 42 F :dzz -0.0044 0.0000 -0.0068 0.0077 -0.0013 -0.0107 -0.0000 43 F :dxx -0.0093 -0.0014 -0.0154 0.0207 -0.0174 -0.0202 -0.0035 44 F :dyy -0.0093 0.0014 -0.0154 0.0207 -0.0174 -0.0202 0.0035 45 F :dzz -0.0042 -0.0000 -0.0150 0.0120 -0.0268 -0.0335 0.0000 46 F :dxx -0.0955 -0.0041 -0.2944 0.3017 -0.2116 -0.1427 -0.0362 47 F :dyy -0.0955 0.0041 -0.2944 0.3017 -0.2116 -0.1427 0.0362 48 F :dzz -0.0431 -0.0000 -0.1163 0.1721 -0.2961 -0.3293 0.0000 49 F :fxxz 0.0008 -0.0001 -0.0056 0.0034 0.0052 0.0114 0.0008 50 F :fyyz 0.0008 0.0001 -0.0056 0.0034 0.0052 0.0114 -0.0008 51 F :fzzz 0.0011 -0.0000 -0.0036 0.0019 0.0053 0.0105 0.0000 52 F :fxxz 0.0527 0.0014 -0.0187 0.0105 0.0428 0.1912 -0.0013 53 F :fyyz 0.0527 -0.0014 -0.0187 0.0105 0.0428 0.1912 0.0013 54 F :fzzz 0.0500 -0.0000 -0.0357 0.0188 0.0336 0.1971 0.0000 56 F :g500 -0.0021 -0.0000 -0.0018 0.0037 -0.0089 -0.0110 0.0000 Orbital 15 1 B :s 0.3298 2 B :s 1.8877 3 B :s 11.2241 4 B :s -24.9893 5 B :s -3.2994 6 B :pz 0.1723 7 B :pz 1.0137 8 B :pz -8.3098 9 B :pz -0.0674 10 B :dxx -0.4814 11 B :dyy -0.4814 12 B :dzz -0.3271 13 B :dxx 3.8923 14 B :dyy 3.8923 15 B :dzz 2.9687 16 B :dxx 1.6027 17 B :dyy 1.6027 18 B :dzz -0.2997 22 B :fxxz 0.4367 23 B :fyyz 0.4367 24 B :fzzz 0.1510 25 B :g500 -0.1613 26 B :g500 -0.3226 27 B :g500 -0.2608 28 B :g500 -0.1613 29 B :g500 -0.2608 30 B :g500 -0.1205 31 F :s 0.1208 32 F :s 0.1214 33 F :s -1.5858 34 F :s -2.4069 35 F :s 16.9836 36 F :pz 0.0112 37 F :pz 0.0956 38 F :pz -0.3256 39 F :pz -3.8801 40 F :dxx -0.0456 41 F :dyy -0.0456 42 F :dzz -0.0497 43 F :dxx -0.1188 44 F :dyy -0.1188 45 F :dzz -0.1115 46 F :dxx -1.5776 47 F :dyy -1.5776 48 F :dzz -1.3398 52 F :fxxz 0.0365 53 F :fyyz 0.0365 54 F :fzzz 0.0178 55 F :g500 -0.0151 56 F :g500 -0.0303 57 F :g500 -0.0345 58 F :g500 -0.0151 59 F :g500 -0.0345 60 F :g500 -0.0192 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :px -0.1453 -0.6838 0.5869 -0.1423 -1.3687 0.0745 -0.0697 2 B :px -0.0032 -0.1662 -0.9289 0.0174 -2.5097 0.2828 -0.0011 3 B :px 0.0497 0.8761 4.5252 -0.0713 11.0961 -1.4100 0.0213 4 B :px 0.0144 -0.6758 -1.8963 -0.0656 -1.1342 -0.3386 -0.1100 5 B :dxz -0.0063 0.0116 -0.0079 -0.2971 0.0277 0.0650 -0.6824 6 B :dxz -0.0189 -0.0624 0.0651 1.7277 -0.2172 -0.4911 4.8040 7 B :dxz -0.0181 0.0342 -0.0522 -1.5859 0.1709 -0.8060 -1.3611 8 B :fxxx -0.0001 -0.0062 -0.0230 -0.0009 -0.0563 0.0017 -0.0014 9 B :fxyy -0.0001 -0.0062 -0.0230 -0.0009 -0.0563 0.0017 -0.0014 10 B :fxzz -0.0035 -0.0043 -0.0233 0.0016 -0.0540 0.0175 -0.0007 11 B :fxxx -0.0025 -0.0910 -0.4395 0.0021 -1.1572 0.1284 -0.0232 12 B :fxyy -0.0025 -0.0910 -0.4395 0.0021 -1.1572 0.1284 -0.0232 13 B :fxzz -0.0109 -0.0871 -0.4460 -0.0075 -1.1755 0.0232 0.0244 14 B :g500 0.0002 0.0054 -0.0047 -0.1434 0.0164 0.0382 -0.3600 15 B :g500 0.0002 0.0054 -0.0047 -0.1434 0.0164 0.0382 -0.3600 16 B :g500 -0.0013 0.0056 -0.0051 -0.1428 0.0143 0.0370 -0.3625 17 F :px -0.9378 0.2361 -0.0639 0.2569 -0.0304 -0.3888 -0.3130 18 F :px 0.0091 0.0288 0.0156 -0.0115 -0.0044 0.8381 0.2365 19 F :px -0.0065 -0.1393 -0.0756 0.0835 0.0051 -3.8523 -1.0569 20 F :px -0.0229 0.1324 0.0029 0.3408 -0.1396 2.6238 0.8039 23 F :dxz 0.0148 0.0026 -0.0170 0.0090 -0.0071 -0.0315 -0.0519 24 F :fxxx -0.0005 0.0009 0.0005 -0.0011 0.0005 0.0176 0.0026 25 F :fxyy -0.0005 0.0009 0.0005 -0.0011 0.0005 0.0176 0.0026 26 F :fxzz -0.0007 0.0008 0.0004 -0.0009 -0.0002 0.0163 0.0037 27 F :fxxx 0.0004 0.0151 0.0078 -0.0109 0.0010 0.3944 0.0983 28 F :fxyy 0.0004 0.0151 0.0078 -0.0109 0.0010 0.3944 0.0983 29 F :fxzz -0.0023 0.0148 0.0096 -0.0101 0.0000 0.3989 0.1003 Orbital 8 9 10 11 1 B :px -0.0000 0.0738 -1.1336 -0.0762 2 B :px 0.0000 0.2311 2.1032 -0.0868 3 B :px -0.0000 -1.0952 -10.0087 0.1027 4 B :px 0.0000 -0.0513 1.2452 -0.2057 5 B :dxz -0.0000 -0.0809 -0.0255 0.6396 6 B :dxz -0.0000 0.6058 0.0864 -3.1902 7 B :dxz -0.0000 -0.7088 -0.0890 -0.2371 8 B :fxxx 0.0260 -0.0151 0.0725 -0.0123 9 B :fxyy -0.0781 -0.0151 0.0725 -0.0123 10 B :fxzz 0.0000 0.0839 0.0774 0.0551 11 B :fxxx -0.2174 0.2930 1.4766 0.0049 12 B :fxyy 0.6522 0.2930 1.4766 0.0049 13 B :fxzz 0.0000 -0.7758 1.4466 -0.5302 14 B :g500 -0.0013 -0.0399 -0.0072 0.2895 15 B :g500 0.0038 -0.0399 -0.0072 0.2895 16 B :g500 0.0000 -0.0672 -0.0043 0.2921 17 F :px 0.0000 0.1364 -0.0611 0.6017 18 F :px 0.0000 -0.2229 0.0694 1.4391 19 F :px -0.0000 0.9290 -0.3002 -6.2119 20 F :px 0.0000 0.6875 0.2086 1.7393 21 F :dxz -0.0000 0.0119 -0.0031 -0.0002 22 F :dxz -0.0000 0.0040 -0.0025 -0.1169 23 F :dxz 0.0000 -0.0685 -0.0055 -1.1383 24 F :fxxx 0.0000 -0.0009 0.0003 0.0291 25 F :fxyy -0.0001 -0.0009 0.0003 0.0291 26 F :fxzz 0.0000 -0.0086 0.0018 0.0278 27 F :fxxx -0.0009 -0.0995 0.0289 0.6755 28 F :fxyy 0.0027 -0.0995 0.0289 0.6755 29 F :fxzz 0.0000 -0.0538 0.0216 0.6891 30 F :g500 -0.0000 0.0042 -0.0006 0.0211 31 F :g500 0.0001 0.0042 -0.0006 0.0211 32 F :g500 -0.0000 0.0027 -0.0007 0.0215 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :py -0.1453 -0.6838 0.5869 -0.1423 -1.3687 0.0745 -0.0697 2 B :py -0.0032 -0.1662 -0.9289 0.0174 -2.5097 0.2828 -0.0011 3 B :py 0.0497 0.8761 4.5252 -0.0713 11.0961 -1.4100 0.0213 4 B :py 0.0144 -0.6758 -1.8963 -0.0656 -1.1342 -0.3386 -0.1100 5 B :dyz -0.0063 0.0116 -0.0079 -0.2971 0.0277 0.0650 -0.6824 6 B :dyz -0.0189 -0.0624 0.0651 1.7277 -0.2172 -0.4911 4.8040 7 B :dyz -0.0181 0.0342 -0.0522 -1.5859 0.1709 -0.8060 -1.3611 8 B :fxxy -0.0001 -0.0062 -0.0230 -0.0009 -0.0563 0.0017 -0.0014 9 B :fyyy -0.0001 -0.0062 -0.0230 -0.0009 -0.0563 0.0017 -0.0014 10 B :fyzz -0.0035 -0.0043 -0.0233 0.0016 -0.0540 0.0175 -0.0007 11 B :fxxy -0.0025 -0.0910 -0.4395 0.0021 -1.1572 0.1284 -0.0232 12 B :fyyy -0.0025 -0.0910 -0.4395 0.0021 -1.1572 0.1284 -0.0232 13 B :fyzz -0.0109 -0.0871 -0.4460 -0.0075 -1.1755 0.0232 0.0244 14 B :g500 0.0002 0.0054 -0.0047 -0.1434 0.0164 0.0382 -0.3600 15 B :g500 0.0002 0.0054 -0.0047 -0.1434 0.0164 0.0382 -0.3600 16 B :g500 -0.0013 0.0056 -0.0051 -0.1428 0.0143 0.0370 -0.3625 17 F :py -0.9378 0.2361 -0.0639 0.2569 -0.0304 -0.3888 -0.3130 18 F :py 0.0091 0.0288 0.0156 -0.0115 -0.0044 0.8381 0.2365 19 F :py -0.0065 -0.1393 -0.0756 0.0835 0.0051 -3.8523 -1.0569 20 F :py -0.0229 0.1324 0.0029 0.3408 -0.1396 2.6238 0.8039 23 F :dyz 0.0148 0.0026 -0.0170 0.0090 -0.0071 -0.0315 -0.0519 24 F :fxxy -0.0005 0.0009 0.0005 -0.0011 0.0005 0.0176 0.0026 25 F :fyyy -0.0005 0.0009 0.0005 -0.0011 0.0005 0.0176 0.0026 26 F :fyzz -0.0007 0.0008 0.0004 -0.0009 -0.0002 0.0163 0.0037 27 F :fxxy 0.0004 0.0151 0.0078 -0.0109 0.0010 0.3944 0.0983 28 F :fyyy 0.0004 0.0151 0.0078 -0.0109 0.0010 0.3944 0.0983 29 F :fyzz -0.0023 0.0148 0.0096 -0.0101 0.0000 0.3989 0.1003 Orbital 8 9 10 11 1 B :py 0.0000 0.0738 -1.1336 -0.0762 2 B :py 0.0000 0.2311 2.1032 -0.0868 3 B :py -0.0000 -1.0952 -10.0087 0.1027 4 B :py 0.0000 -0.0513 1.2452 -0.2057 5 B :dyz -0.0000 -0.0809 -0.0255 0.6396 6 B :dyz 0.0000 0.6058 0.0864 -3.1902 7 B :dyz 0.0000 -0.7088 -0.0890 -0.2371 8 B :fxxy -0.0781 -0.0151 0.0725 -0.0123 9 B :fyyy 0.0260 -0.0151 0.0725 -0.0123 10 B :fyzz 0.0000 0.0839 0.0774 0.0551 11 B :fxxy 0.6522 0.2930 1.4766 0.0049 12 B :fyyy -0.2174 0.2930 1.4766 0.0049 13 B :fyzz 0.0000 -0.7758 1.4466 -0.5302 14 B :g500 0.0038 -0.0399 -0.0072 0.2895 15 B :g500 -0.0013 -0.0399 -0.0072 0.2895 16 B :g500 0.0000 -0.0672 -0.0043 0.2921 17 F :py 0.0000 0.1364 -0.0611 0.6017 18 F :py -0.0000 -0.2229 0.0694 1.4391 19 F :py 0.0000 0.9290 -0.3002 -6.2119 20 F :py -0.0000 0.6875 0.2086 1.7393 21 F :dyz -0.0000 0.0119 -0.0031 -0.0002 22 F :dyz 0.0000 0.0040 -0.0025 -0.1169 23 F :dyz 0.0000 -0.0685 -0.0055 -1.1383 24 F :fxxy -0.0001 -0.0009 0.0003 0.0291 25 F :fyyy 0.0000 -0.0009 0.0003 0.0291 26 F :fyzz 0.0000 -0.0086 0.0018 0.0278 27 F :fxxy 0.0027 -0.0995 0.0289 0.6755 28 F :fyyy -0.0009 -0.0995 0.0289 0.6755 29 F :fyzz -0.0000 -0.0538 0.0216 0.6891 30 F :g500 0.0001 0.0042 -0.0006 0.0211 31 F :g500 -0.0000 0.0042 -0.0006 0.0211 32 F :g500 -0.0000 0.0027 -0.0007 0.0215 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :dxy 0.2616 0.6959 0.1423 0.0213 1.6132 0.0000 0.0252 2 B :dxy -1.4971 -4.8547 -1.0080 -0.2080 -7.0316 0.0000 -0.0741 3 B :dxy 1.3248 1.1564 0.1856 -0.1154 0.8524 0.0000 -0.0307 4 B :fxyz -0.0009 0.0161 -0.1152 0.0551 0.0199 -0.0000 -0.2062 5 B :fxyz 0.0132 -0.1752 0.9540 -0.5825 -0.0342 0.0000 0.0422 6 B :g500 0.1255 0.3678 0.0752 0.0060 0.7301 -0.2887 0.1075 7 B :g500 0.1255 0.3678 0.0752 0.0060 0.7301 0.2887 0.1075 8 B :g500 0.1251 0.3680 0.0847 0.0467 0.7353 -0.0000 -0.5867 10 F :dxy 0.0027 -0.0070 0.0158 0.1023 0.0040 0.0000 0.0293 11 F :dxy 0.0082 -0.0724 0.2092 1.0941 0.0599 -0.0000 0.2818 12 F :fxyz 0.0001 0.0016 -0.0042 -0.0001 0.0015 -0.0000 -0.0256 13 F :fxyz -0.0028 -0.0027 0.0150 0.0027 -0.0112 -0.0000 0.2638 14 F :g500 0.0003 0.0012 -0.0031 -0.0233 -0.0013 -0.0004 -0.0063 15 F :g500 0.0003 0.0012 -0.0031 -0.0233 -0.0013 0.0004 -0.0063 16 F :g500 0.0004 0.0010 -0.0045 -0.0228 -0.0005 -0.0000 -0.0096 Orbital 8 9 10 1 B :dxy -0.0022 0.1097 -0.3337 2 B :dxy -0.0100 3.2646 -4.4688 3 B :dxy 0.0166 -0.3217 0.3972 4 B :fxyz -1.1744 0.1303 0.0894 5 B :fxyz 0.6123 0.0866 0.0404 6 B :g500 -0.0223 -0.4363 0.5527 7 B :g500 -0.0223 -0.4363 0.5527 8 B :g500 0.1648 -0.1371 0.7272 9 F :dxy -0.0019 -0.0575 -0.0400 10 F :dxy -0.0311 -0.0259 -0.0166 11 F :dxy -0.1344 0.0395 0.0552 12 F :fxyz -0.0090 -0.0676 -0.0421 13 F :fxyz 0.0709 0.8380 0.5228 14 F :g500 0.0001 -0.0380 -0.0264 15 F :g500 0.0001 -0.0380 -0.0264 16 F :g500 -0.0082 -0.0347 -0.0206 Total CPU time used in SIRIUS : 2.65 seconds Total wall time used in SIRIUS : 0.98 seconds Date and time (Linux) : Wed Jan 22 13:28:40 2020 Host name : nazare089.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.3071 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.7709 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 : 227 Number of t2 amplitudes : 59043 Total number of amplitudes in ccsd : 59270 Iter. 1: Coupled cluster MP2 energy : -124.4806369147650713 Iter. 1: Coupled cluster CC2 energy : -124.4802186745024670 Iter. 2: Coupled cluster CC2 energy : -124.4860597722179278 Iter. 3: Coupled cluster CC2 energy : -124.4888680177631670 Iter. 4: Coupled cluster CC2 energy : -124.4890822152889740 Iter. 5: Coupled cluster CC2 energy : -124.4891123913179314 Iter. 6: Coupled cluster CC2 energy : -124.4891521419066294 Iter. 7: Coupled cluster CC2 energy : -124.4891595485149764 Iter. 8: Coupled cluster CC2 energy : -124.4891571318083123 Iter. 9: Coupled cluster CC2 energy : -124.4891569346917208 Iter. 10: Coupled cluster CC2 energy : -124.4891568537800026 Iter. 11: Coupled cluster CC2 energy : -124.4891567744306684 Iter. 12: Coupled cluster CC2 energy : -124.4891567283748941 Iter. 13: Coupled cluster CC2 energy : -124.4891567033322559 Iter. 14: Coupled cluster CC2 energy : -124.4891566892974595 Iter. 15: Coupled cluster CC2 energy : -124.4891566856814080 CC2 energy converged to within 0.10D-07 is -124.489156685681 Final 2-norm of the CC vector function: 3.90588569D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1183543609 Total MP2 energy: -124.4806369148 Total CC2 energy: -124.4891566857 +--------------------------------------------+ ! 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: 59270 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.111 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no.166 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3086773303 8.3995374312 2 0.3153777132 8.5818641253 3 0.3584772575 9.7546623838 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.180479355401232 @@ 1 2 -124.173778972476882 @@ 1 3 -124.130679428203592 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1679 % Double Excitation Contribution : 7.8321 % ||T1||/||T2|| : 3.4304 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.636266 | | 2 2 | 2 1 | 167 | | -0.223988 | | 3 3 | 1 1 | 197 | | -0.636233 | | 3 3 | 2 1 | 198 | | 0.223977 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.086054 | | 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.060326 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.086050 | | 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.060323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.192008 Printed all double excitations greater than 0.055972 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1849 % Double Excitation Contribution : 8.8151 % ||T1||/||T2|| : 3.2162 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.256604 | | 1 1 | 2 3 | 112 | | 0.282316 | | 2 2 | 1 1 | 166 | | 0.563427 | | 2 2 | 2 1 | 167 | | -0.195825 | | 3 3 | 1 1 | 197 | | 0.563388 | | 3 3 | 2 1 | 198 | | -0.195813 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.077833 | | 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.130807 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.077827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9414 Printed all single excitations greater than 0.190982 Printed all double excitations greater than 0.059381 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8863 % Double Excitation Contribution : 5.1137 % ||T1||/||T2|| : 4.3076 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.821058 | | 2 2 | 1 1 | 166 | | -0.290147 | | 3 3 | 1 1 | 197 | | -0.290147 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.058358 | | 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | 0.046287 | | 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | 0.071328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9237 Printed all single excitations greater than 0.194819 Printed all double excitations greater than 0.045227 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118313 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.111 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no.166 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2868318338 7.8050912332 2 0.2965488317 8.0695041973 3 0.3039451900 8.2707693452 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.202324851881315 @@ 1 2 -124.192607853948559 @@ 1 3 -124.185211495633411 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1345 % Double Excitation Contribution (+/-): 0.3011 % / 0.5645 % ||T1||/||T2|| : 10.7021 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.548024 | | 1 1 | 2 3 | 112 | | 0.573333 | | 1 1 | 3 3 | 113 | | -0.489459 | | 2 2 | 1 1 | 166 | | 0.200086 | | 3 3 | 1 1 | 197 | | 0.200091 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.019848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.199133 Printed all double excitations greater than 0.018607 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3456 % Double Excitation Contribution (+/-): 1.3191 % / 1.3353 % ||T1||/||T2|| : 6.0558 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.631683 | | 2 2 | 2 1 | 167 | | -0.221000 | | 3 3 | 1 1 | 197 | | 0.631777 | | 3 3 | 2 1 | 198 | | -0.221022 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.063514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9486 Printed all single excitations greater than 0.197328 Printed all double excitations greater than 0.032585 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0365 % Double Excitation Contribution (+/-): 0.8670 % / 2.0964 % ||T1||/||T2|| : 5.7223 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.651910 | | 2 2 | 2 1 | 167 | | -0.226821 | | 3 3 | 1 1 | 197 | | -0.651851 | | 3 3 | 2 1 | 198 | | 0.226791 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | -0.073291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.197014 Printed all double excitations greater than 0.034429 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 94 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2192603954 5.9663788623 2 0.4116228349 11.2008271087 3 0.4275243005 11.6335280010 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.269896290241775 @@ 2 2 -124.077533850830307 @@ 2 3 -124.061632385144037 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3595 % Double Excitation Contribution : 3.6405 % ||T1||/||T2|| : 5.1448 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.911675 | | 2 1 | 2 3 | 64 | | -0.295005 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.041403 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.048305 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.047882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.196326 Printed all double excitations greater than 0.038160 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9345 % Double Excitation Contribution : 4.0655 % ||T1||/||T2|| : 4.8577 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 | | 0.221104 | | 2 1 | 1 3 | 63 | | 0.350025 | | 2 1 | 2 3 | 64 | | 0.857155 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 46 3 1 | 81 46 | 7461 | 0.040484 | | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.089099 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.044759 | | 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | -0.043062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.195892 Printed all double excitations greater than 0.040326 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5049 % Double Excitation Contribution : 7.4951 % ||T1||/||T2|| : 3.5131 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 94 | | 0.527515 | | 1 2 | 2 1 | 95 | | 0.435897 | | 2 1 | 1 2 | 32 | | -0.580947 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 28 20 1 3 | 121 130 | 21277 | -0.068467 | | 4 1 3 1 | 4 20 1 3 | 152 130 | 21308 | -0.055743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9020 Printed all single excitations greater than 0.192359 Printed all double excitations greater than 0.054754 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 94 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1136153251 3.0916302647 2 0.3883428303 10.5673459598 3 0.4098805823 11.1534180060 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.375541360534257 @@ 2 2 -124.100813855407523 @@ 2 3 -124.079276103350324 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6182 % Double Excitation Contribution (+/-): 0.0907 % / 0.2910 % ||T1||/||T2|| : 16.1538 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.897264 | | 2 1 | 2 3 | 64 | | -0.412951 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.012998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.199618 Printed all double excitations greater than 0.012357 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8601 % Double Excitation Contribution (+/-): 0.6449 % / 1.4949 % ||T1||/||T2|| : 6.7625 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 | | -0.781386 | | 2 1 | 2 2 | 33 | | 0.291740 | | 2 1 | 1 3 | 63 | | 0.239840 | | 2 1 | 2 3 | 64 | | 0.430902 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 12 44 2 1 | 43 44 | (-) 7095 | 0.029732 | | 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.036845 | | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.039781 | | 1 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | -0.029759 | | 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | -0.039358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.197849 Printed all double excitations greater than 0.029257 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6113 % Double Excitation Contribution (+/-): 0.3524 % / 1.0363 % ||T1||/||T2|| : 8.4267 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 94 | | 0.219734 | | 2 1 | 1 2 | 32 | | 0.391034 | | 2 1 | 1 3 | 63 | | 0.342001 | | 2 1 | 2 3 | 64 | | 0.752278 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.025041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9406 Printed all single excitations greater than 0.198606 Printed all double excitations greater than 0.023569 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no.110 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2192603954 5.9663788623 2 0.4116228349 11.2008271087 3 0.4275243005 11.6335280010 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.269896290241775 @@ 3 2 -124.077533850830491 @@ 3 3 -124.061632385144037 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3595 % Double Excitation Contribution : 3.6405 % ||T1||/||T2|| : 5.1448 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.911675 | | 3 1 | 2 3 | 64 | | -0.295005 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.047882 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.048305 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.041403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.196326 Printed all double excitations greater than 0.038160 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9345 % Double Excitation Contribution : 4.0655 % ||T1||/||T2|| : 4.8577 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 | | 0.221104 | | 3 1 | 1 3 | 63 | | 0.350025 | | 3 1 | 2 3 | 64 | | 0.857155 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 46 2 1 | 50 46 | 7430 | 0.040484 | | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.089099 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.044759 | | 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | -0.043062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.195892 Printed all double excitations greater than 0.040326 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5049 % Double Excitation Contribution : 7.4951 % ||T1||/||T2|| : 3.5131 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 110 | | 0.527515 | | 1 3 | 2 1 | 111 | | 0.435897 | | 3 1 | 1 2 | 32 | | -0.580947 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 43 1 3 | 12 153 | 24940 | -0.068467 | | 1 1 3 1 | 36 42 1 3 | 145 152 | 24909 | -0.055743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9020 Printed all single excitations greater than 0.192359 Printed all double excitations greater than 0.054754 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no.110 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1136153251 3.0916302647 2 0.3883428303 10.5673459598 3 0.4098805823 11.1534180060 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.375541360534243 @@ 3 2 -124.100813855407552 @@ 3 3 -124.079276103350452 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6182 % Double Excitation Contribution (+/-): 0.0907 % / 0.2910 % ||T1||/||T2|| : 16.1538 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.897264 | | 3 1 | 2 3 | 64 | | -0.412951 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.012998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.199618 Printed all double excitations greater than 0.012357 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8601 % Double Excitation Contribution (+/-): 0.6449 % / 1.4949 % ||T1||/||T2|| : 6.7625 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 | | -0.781386 | | 3 1 | 2 2 | 33 | | 0.291740 | | 3 1 | 1 3 | 63 | | 0.239840 | | 3 1 | 2 3 | 64 | | 0.430902 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 44 2 1 | 43 44 | (-) 7095 | 0.029732 | | 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.039358 | | 4 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | -0.029759 | | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.039781 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.036845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.197849 Printed all double excitations greater than 0.029257 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6113 % Double Excitation Contribution (+/-): 0.3524 % / 1.0363 % ||T1||/||T2|| : 8.4267 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 110 | | 0.219734 | | 3 1 | 1 2 | 32 | | 0.391034 | | 3 1 | 1 3 | 63 | | 0.342001 | | 3 1 | 2 3 | 64 | | 0.752278 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.025041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9406 Printed all single excitations greater than 0.198606 Printed all double excitations greater than 0.023569 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 51976 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 80 Start vector guessed from diagonal ... selected element no. 49 Start vector guessed from diagonal ... selected element no. 33 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3086772468 8.3995351588 2 0.3098940528 8.4326461362 3 0.5315177719 14.4633343054 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.180479438907483 @@ 4 2 -124.179262632840093 @@ 4 3 -123.957638913786880 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7415 % Double Excitation Contribution : 9.2585 % ||T1||/||T2|| : 3.1306 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.631307 | | 2 3 | 2 1 | 81 | | -0.222241 | | 3 2 | 1 1 | 49 | | 0.631307 | | 3 2 | 2 1 | 50 | | -0.222241 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.088922 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.081843 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.081843 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.088922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.190517 Printed all double excitations greater than 0.060855 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3544 % Double Excitation Contribution : 8.6456 % ||T1||/||T2|| : 3.2506 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.633638 | | 2 3 | 2 1 | 81 | | -0.221630 | | 3 2 | 1 1 | 49 | | -0.633638 | | 3 2 | 2 1 | 50 | | 0.221630 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.078778 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.078778 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.078778 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.078778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.191159 Printed all double excitations greater than 0.058807 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2372 % Double Excitation Contribution : 8.7628 % ||T1||/||T2|| : 3.2267 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.219538 | | 2 3 | 2 1 | 81 | | 0.599367 | | 3 2 | 1 1 | 49 | | 0.219538 | | 3 2 | 2 1 | 50 | | 0.599367 | | 4 1 | 1 3 | 33 | | -0.280078 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | -0.082209 | | 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | -0.073912 | | 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | -0.073912 | | 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.082209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.191036 Printed all double excitations greater than 0.059204 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 103842 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 80 Start vector guessed from diagonal ... selected element no. 49 Start vector guessed from diagonal ... selected element no. 33 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3039455877 8.2707801670 2 0.3094884740 8.4216097733 3 0.5320469505 14.4777339876 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.185211097937056 @@ 4 2 -124.179668211726707 @@ 4 3 -123.957109735188865 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0365 % Double Excitation Contribution (+/-): 0.8670 % / 2.0964 % ||T1||/||T2|| : 5.7223 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.651879 | | 2 3 | 2 1 | 81 | | -0.226813 | | 3 2 | 1 1 | 49 | | 0.651879 | | 3 2 | 2 1 | 50 | | -0.226813 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.038475 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.034816 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.034816 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.038475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.197014 Printed all double excitations greater than 0.034429 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7936 % Double Excitation Contribution (+/-): 0.8953 % / 2.3111 % ||T1||/||T2|| : 5.4943 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.652571 | | 2 3 | 2 1 | 81 | | -0.227034 | | 3 2 | 1 1 | 49 | | -0.652571 | | 3 2 | 2 1 | 50 | | 0.227034 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.044201 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.036873 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.036873 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.044201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.196768 Printed all double excitations greater than 0.035813 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7399 % Double Excitation Contribution (+/-): 0.7136 % / 1.5465 % ||T1||/||T2|| : 6.5762 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 81 | | -0.487169 | | 3 2 | 2 1 | 50 | | -0.487169 | | 4 1 | 1 3 | 33 | | 0.660761 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | -0.033396 | | 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | -0.033396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.197727 Printed all double excitations greater than 0.030067 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 227 Number of t2 amplitudes : 59043 Total number of amplitudes in ccsd : 59270 Iter. 1: Coupled cluster RSTAR energy : -124.4891566856814080 Iter. 1: Coupled cluster CCSD energy : -124.4760584744494309 Iter. 2: Coupled cluster CCSD energy : -124.4849011558962104 Iter. 3: Coupled cluster CCSD energy : -124.4897848991363816 Iter. 4: Coupled cluster CCSD energy : -124.4890851977283575 Iter. 5: Coupled cluster CCSD energy : -124.4891661271197734 Iter. 6: Coupled cluster CCSD energy : -124.4891039695901327 Iter. 7: Coupled cluster CCSD energy : -124.4890854288470905 Iter. 8: Coupled cluster CCSD energy : -124.4890816491271437 Iter. 9: Coupled cluster CCSD energy : -124.4890821118194566 Iter. 10: Coupled cluster CCSD energy : -124.4890809327330601 Iter. 11: Coupled cluster CCSD energy : -124.4890809415117019 CCSD energy converged to within 0.10D-07 is -124.489080941512 Final 2-norm of the CC vector function: 9.79605577D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1183543609 Total RSTAR energy: -124.4891566857 Total CCSD energy: -124.4890809415 +--------------------------------------------+ ! 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: 59270 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 0.3291745132 8.9572941500 2 0.3417814624 9.3003466885 3 0.3717146336 10.1148697125 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.159906428341429 @@ 1 2 -124.147299479138681 @@ 1 3 -124.117366307869645 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5937 % Double Excitation Contribution : 9.4063 % ||T1||/||T2|| : 3.1034 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.629122 | | 2 2 | 2 1 | 167 | | -0.218735 | | 3 3 | 1 1 | 197 | | -0.629122 | | 3 3 | 2 1 | 198 | | 0.218735 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | 0.078500 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.070563 | | 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | -0.078500 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.070563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.190361 Printed all double excitations greater than 0.061340 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9996 % Double Excitation Contribution : 6.0004 % ||T1||/||T2|| : 3.9580 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.392466 | | 1 1 | 2 3 | 112 | | 0.627395 | | 1 1 | 3 3 | 113 | | -0.260462 | | 2 2 | 1 1 | 166 | | 0.367934 | | 3 3 | 1 1 | 197 | | 0.367934 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.057469 | | 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | 0.049908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9445 Printed all single excitations greater than 0.193907 Printed all double excitations greater than 0.048992 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2555 % Double Excitation Contribution : 9.7445 % ||T1||/||T2|| : 3.0434 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | -0.535900 | | 1 1 | 2 3 | 112 | | 0.615780 | | 2 2 | 1 1 | 166 | | -0.295817 | | 3 3 | 1 1 | 197 | | -0.295817 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | -0.072505 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.119431 | | 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | -0.072505 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.119431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9383 Printed all single excitations greater than 0.190006 Printed all double excitations greater than 0.062432 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118313 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 0.2939883493 7.9998299266 2 0.3136495951 8.5348396408 3 0.3245371940 8.8311062768 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.195092592191529 @@ 1 2 -124.175431346367461 @@ 1 3 -124.164543747493610 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0101 % Double Excitation Contribution (+/-): 0.1961 % / 0.7939 % ||T1||/||T2|| : 10.0008 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.562627 | | 1 1 | 2 3 | 112 | | 0.605153 | | 1 1 | 3 3 | 113 | | -0.515129 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.020092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.199008 Printed all double excitations greater than 0.019899 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6696 % Double Excitation Contribution (+/-): 0.9348 % / 1.3955 % ||T1||/||T2|| : 6.4739 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.648083 | | 2 2 | 2 1 | 167 | | -0.224302 | | 3 3 | 1 1 | 197 | | 0.648083 | | 3 3 | 2 1 | 198 | | -0.224303 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.038201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.197656 Printed all double excitations greater than 0.030531 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5473 % Double Excitation Contribution (+/-): 0.6788 % / 1.7740 % ||T1||/||T2|| : 6.3064 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.652027 | | 2 2 | 2 1 | 167 | | -0.224601 | | 3 3 | 1 1 | 197 | | -0.652027 | | 3 3 | 2 1 | 198 | | 0.224601 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | -0.045725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.197532 Printed all double excitations greater than 0.031322 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 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 0.2218807973 6.0376836240 2 0.4151799612 11.2976214415 3 0.4378373665 11.9141608019 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.267200144216659 @@ 2 2 -124.073900980275425 @@ 2 3 -124.051243574989357 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2424 % Double Excitation Contribution : 5.7576 % ||T1||/||T2|| : 4.0458 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.901716 | | 2 1 | 2 3 | 64 | | -0.299323 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.052562 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.095109 | | 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.052758 | | 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.052758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.194157 Printed all double excitations greater than 0.047990 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8459 % Double Excitation Contribution : 8.1541 % ||T1||/||T2|| : 3.3562 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 | | 0.205466 | | 2 1 | 1 3 | 63 | | 0.336877 | | 2 1 | 2 3 | 64 | | 0.845488 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.151782 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.093710 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.080267 | | 1 1 2 1 | 53 33 1 2 | 146 88 | 14414 | 0.069345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.191673 Printed all double excitations greater than 0.057111 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9014 % Double Excitation Contribution : 10.0986 % ||T1||/||T2|| : 2.9837 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 94 | | 0.406594 | | 1 2 | 2 1 | 95 | | 0.396820 | | 1 2 | 3 1 | 96 | | -0.208821 | | 2 1 | 1 2 | 32 | | -0.655356 | | 2 1 | 2 2 | 33 | | 0.214548 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.083281 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.084807 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.090176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9296 Printed all single excitations greater than 0.189633 Printed all double excitations greater than 0.063557 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 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 0.1207989492 3.2871066179 2 0.3984115929 10.8413309272 3 0.4166149536 11.3366695703 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.368281992346908 @@ 2 2 -124.090669348643516 @@ 2 3 -124.072465987899790 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4427 % Double Excitation Contribution (+/-): 0.0814 % / 0.4759 % ||T1||/||T2|| : 13.3584 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.896402 | | 2 1 | 2 3 | 64 | | -0.412340 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.021597 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.022737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.199442 Printed all double excitations greater than 0.014930 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8264 % Double Excitation Contribution (+/-): 0.4683 % / 1.7053 % ||T1||/||T2|| : 6.7086 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 | | -0.753209 | | 2 1 | 2 2 | 33 | | 0.292795 | | 2 1 | 1 3 | 63 | | 0.259977 | | 2 1 | 2 3 | 64 | | 0.454765 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | -0.041903 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.033758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.197814 Printed all double excitations greater than 0.029487 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0844 % Double Excitation Contribution (+/-): 0.2549 % / 1.6607 % ||T1||/||T2|| : 7.1557 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 | | 0.441645 | | 2 1 | 1 3 | 63 | | 0.328465 | | 2 1 | 2 3 | 64 | | 0.743650 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.041834 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.033074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9267 Printed all single excitations greater than 0.198075 Printed all double excitations greater than 0.027681 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 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 0.2218807973 6.0376836240 2 0.4151799612 11.2976214415 3 0.4378373665 11.9141608019 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.267200144216659 @@ 3 2 -124.073900980275411 @@ 3 3 -124.051243574989343 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2424 % Double Excitation Contribution : 5.7576 % ||T1||/||T2|| : 4.0458 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.901716 | | 3 1 | 2 3 | 64 | | -0.299323 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.052562 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.095109 | | 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.052758 | | 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.052758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.194157 Printed all double excitations greater than 0.047990 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8459 % Double Excitation Contribution : 8.1541 % ||T1||/||T2|| : 3.3562 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 | | 0.205466 | | 3 1 | 1 3 | 63 | | 0.336877 | | 3 1 | 2 3 | 64 | | 0.845488 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.151782 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.093710 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.080267 | | 1 1 3 1 | 37 33 1 2 | 146 88 | 14414 | 0.069345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.191673 Printed all double excitations greater than 0.057111 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9014 % Double Excitation Contribution : 10.0986 % ||T1||/||T2|| : 2.9837 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 110 | | 0.406594 | | 1 3 | 2 1 | 111 | | 0.396820 | | 1 3 | 3 1 | 112 | | -0.208821 | | 3 1 | 1 2 | 32 | | -0.655356 | | 3 1 | 2 2 | 33 | | 0.214548 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.083281 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.084807 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.090176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9296 Printed all single excitations greater than 0.189633 Printed all double excitations greater than 0.063557 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 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 0.1207989492 3.2871066179 2 0.3984115929 10.8413309272 3 0.4166149536 11.3366695703 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.368281992346894 @@ 3 2 -124.090669348643516 @@ 3 3 -124.072465987899790 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4427 % Double Excitation Contribution (+/-): 0.0814 % / 0.4759 % ||T1||/||T2|| : 13.3584 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.896402 | | 3 1 | 2 3 | 64 | | -0.412340 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.021597 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.022737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.199442 Printed all double excitations greater than 0.014930 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8264 % Double Excitation Contribution (+/-): 0.4683 % / 1.7053 % ||T1||/||T2|| : 6.7086 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 | | -0.753209 | | 3 1 | 2 2 | 33 | | 0.292795 | | 3 1 | 1 3 | 63 | | 0.259977 | | 3 1 | 2 3 | 64 | | 0.454765 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | -0.041903 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.033758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.197814 Printed all double excitations greater than 0.029487 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0844 % Double Excitation Contribution (+/-): 0.2549 % / 1.6607 % ||T1||/||T2|| : 7.1557 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 | | 0.441645 | | 3 1 | 1 3 | 63 | | 0.328465 | | 3 1 | 2 3 | 64 | | 0.743650 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.041834 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.033074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9267 Printed all single excitations greater than 0.198075 Printed all double excitations greater than 0.027681 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 51976 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 0.3291756453 8.9573249574 2 0.3333994172 9.0722596380 3 0.4162743795 11.3274020779 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.159905296191184 @@ 4 2 -124.155681524267052 @@ 4 3 -124.072806561990319 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8595 % Double Excitation Contribution : 11.1405 % ||T1||/||T2|| : 2.8242 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.623066 | | 2 3 | 2 1 | 81 | | -0.216644 | | 3 2 | 1 1 | 49 | | 0.623066 | | 3 2 | 2 1 | 50 | | -0.216644 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.155506 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.069884 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.069884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.188531 Printed all double excitations greater than 0.066755 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8834 % Double Excitation Contribution : 7.1166 % ||T1||/||T2|| : 3.6127 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.638285 | | 2 3 | 2 1 | 81 | | -0.220128 | | 3 2 | 1 1 | 49 | | -0.638285 | | 3 2 | 2 1 | 50 | | 0.220128 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.053408 | | 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | -0.053408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.192752 Printed all double excitations greater than 0.053354 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.6844 % Double Excitation Contribution : 82.3156 % ||T1||/||T2|| : 0.4635 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.132630 | | 3 2 | 1 1 | 49 | | -0.132630 | | 4 1 | 1 3 | 33 | | 0.352769 | | 4 1 | 2 3 | 34 | | -0.100949 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.748027 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.321994 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.321994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.084106 Printed all double excitations greater than 0.181456 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 103842 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 0.3245396294 8.8311725461 2 0.3279922646 8.9251235294 3 0.4036898156 10.9849586749 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.164541312144564 @@ 4 2 -124.161088676929481 @@ 4 3 -124.085391125876114 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5474 % Double Excitation Contribution (+/-): 0.6790 % / 1.7736 % ||T1||/||T2|| : 6.3066 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.652026 | | 2 3 | 2 1 | 81 | | -0.224599 | | 3 2 | 1 1 | 49 | | 0.652026 | | 3 2 | 2 1 | 50 | | -0.224599 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 2 1 1 3 | 95 63 | (-) 10263 | -0.008616 | | 4 2 2 1 | 3 1 1 3 | 96 63 | (-) 10264 | 0.011384 | | 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | 0.011882 | | 4 2 2 1 | 9 1 1 3 | 102 63 | (-) 10270 | 0.007734 | | 1 2 3 1 | 43 1 1 1 | 152 1 | (-) 152 | -0.006406 | | 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | 0.012339 | | 1 2 3 1 | 41 1 1 3 | 150 63 | (-) 10318 | -0.007975 | | 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | -0.012339 | | 3 1 1 2 | 1 2 3 1 | 63 95 | (-) 15479 | 0.007975 | | 3 1 1 2 | 1 4 1 1 | 1 97 | (-) 15745 | 0.006406 | | 3 1 1 2 | 1 18 3 1 | 63 111 | (-) 18103 | 0.008616 | | 3 1 1 2 | 1 19 3 1 | 63 112 | (-) 18267 | -0.011384 | | 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | 0.011882 | | 3 1 1 2 | 1 25 3 1 | 63 118 | (-) 19251 | 0.007734 | | 4 1 1 1 | 9 45 1 2 | 9 100 | (-) 37795 | 0.006382 | | 4 1 1 1 | 11 45 1 2 | 11 100 | (-) 37797 | -0.008683 | | 4 1 1 1 | 16 45 1 2 | 16 100 | (-) 37802 | 0.006469 | | 4 1 1 1 | 7 46 1 2 | 7 101 | (+) 37903 | 0.015658 | | 4 1 1 1 | 7 46 1 2 | 7 101 | (-) 37903 | -0.017707 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | 0.016197 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | -0.013714 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | -0.030024 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | 0.027680 | | 4 1 1 1 | 10 46 1 2 | 10 101 | (-) 37906 | -0.007939 | | 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | 0.011362 | | 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | -0.014326 | | 4 1 1 1 | 12 46 1 2 | 12 101 | (-) 37908 | 0.007266 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | 0.011779 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | -0.013772 | | 4 1 1 1 | 3 46 2 2 | 19 101 | (-) 37915 | -0.006718 | | 4 1 1 1 | 14 48 1 2 | 14 103 | (+) 38130 | -0.010140 | | 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | 0.013133 | | 4 1 1 1 | 16 48 1 2 | 16 103 | (+) 38132 | 0.011285 | | 4 1 1 1 | 16 48 1 2 | 16 103 | (-) 38132 | -0.009398 | | 4 1 1 1 | 3 48 2 2 | 19 103 | (-) 38135 | -0.008479 | | 4 1 1 1 | 12 52 2 2 | 28 107 | (-) 38584 | -0.006849 | | 4 1 1 1 | 6 54 1 3 | 6 164 | (-) 44832 | 0.006382 | | 4 1 1 1 | 8 54 1 3 | 8 164 | (-) 44834 | -0.008683 | | 4 1 1 1 | 13 54 1 3 | 13 164 | (-) 44839 | 0.006469 | | 4 1 1 1 | 4 55 1 3 | 4 165 | (+) 44940 | 0.015658 | | 4 1 1 1 | 4 55 1 3 | 4 165 | (-) 44940 | -0.017707 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | 0.016197 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | -0.013714 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | -0.030024 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | 0.027680 | | 4 1 1 1 | 7 55 1 3 | 7 165 | (-) 44943 | 0.007939 | | 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | 0.011362 | | 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | -0.014326 | | 4 1 1 1 | 9 55 1 3 | 9 165 | (-) 44945 | 0.007266 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | 0.011779 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | -0.013772 | | 4 1 1 1 | 16 55 1 3 | 16 165 | (-) 44952 | -0.006718 | | 3 1 2 1 | 15 45 1 2 | 63 100 | (-) 37849 | 0.007441 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | 0.013032 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | -0.018776 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | -0.012672 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | 0.016369 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.025234 | | 3 1 2 1 | 15 46 1 2 | 63 101 | (-) 37959 | -0.008000 | | 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | 0.017305 | | 3 1 2 1 | 18 46 1 2 | 66 101 | (-) 37962 | -0.017481 | | 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | -0.010993 | | 3 1 2 1 | 23 46 1 2 | 71 101 | (-) 37967 | 0.006482 | | 3 1 2 1 | 25 46 1 2 | 73 101 | (-) 37969 | -0.007568 | | 3 1 2 1 | 23 47 1 2 | 71 102 | (-) 38077 | 0.008231 | | 3 1 2 1 | 28 47 1 2 | 76 102 | (-) 38082 | -0.006697 | | 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | -0.008887 | | 3 1 2 1 | 12 54 1 3 | 60 164 | (-) 44886 | 0.007441 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | 0.013032 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | -0.018776 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | -0.012672 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | 0.016369 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.020494 | | 3 1 2 1 | 12 55 1 3 | 60 165 | (-) 44996 | -0.007214 | | 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | 0.013894 | | 3 1 2 1 | 15 55 1 3 | 63 165 | (-) 44999 | -0.012755 | | 3 1 2 1 | 16 55 1 3 | 64 165 | (-) 45000 | -0.008870 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.020494 | | 2 1 3 1 | 15 46 1 2 | 94 101 | (-) 37990 | -0.007214 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | -0.009662 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | 0.013894 | | 2 1 3 1 | 18 46 1 2 | 97 101 | (+) 37993 | 0.009901 | | 2 1 3 1 | 18 46 1 2 | 97 101 | (-) 37993 | -0.012755 | | 2 1 3 1 | 19 46 1 2 | 98 101 | (+) 37994 | 0.007007 | | 2 1 3 1 | 19 46 1 2 | 98 101 | (-) 37994 | -0.008870 | | 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | -0.007859 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.025234 | | 2 1 3 1 | 12 55 1 3 | 91 165 | (-) 45027 | -0.008000 | | 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | 0.017305 | | 2 1 3 1 | 15 55 1 3 | 94 165 | (-) 45030 | -0.017481 | | 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | -0.010993 | | 2 1 3 1 | 20 55 1 3 | 99 165 | (-) 45035 | 0.006482 | | 2 1 3 1 | 22 55 1 3 | 101 165 | (-) 45037 | -0.007568 | | 4 2 1 2 | 11 2 1 1 | 11 167 | (+) 45167 | -0.010140 | | 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | 0.013133 | | 4 2 1 2 | 13 2 1 1 | 13 167 | (+) 45169 | 0.011285 | | 4 2 1 2 | 13 2 1 1 | 13 167 | (-) 45169 | -0.009398 | | 4 2 1 2 | 16 2 1 1 | 16 167 | (-) 45172 | -0.008479 | | 4 2 1 2 | 9 6 2 1 | 25 171 | (-) 45621 | -0.006849 | | 3 2 2 2 | 20 1 1 1 | 68 166 | (-) 45114 | 0.008231 | | 3 2 2 2 | 25 1 1 1 | 73 166 | (-) 45119 | -0.006697 | | 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | -0.007859 | | 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | 0.009662 | | 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | -0.008887 | | 2 2 3 2 | 8 8 1 1 | 87 173 | (+) 45903 | -0.009901 | | 2 2 3 2 | 15 10 1 1 | 94 175 | (+) 46130 | -0.007007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.197532 Printed all double excitations greater than 0.006264 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9625 % Double Excitation Contribution (+/-): 0.7145 % / 3.3230 % ||T1||/||T2|| : 4.8752 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.648598 | | 2 3 | 2 1 | 81 | | -0.224018 | | 3 2 | 1 1 | 49 | | -0.648598 | | 3 2 | 2 1 | 50 | | 0.224018 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.093910 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.043418 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.043418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.195921 Printed all double excitations greater than 0.040187 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.9026 % Double Excitation Contribution (+/-): 1.8874 % / 78.2100 % ||T1||/||T2|| : 0.4985 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.297077 | | 2 3 | 2 1 | 81 | | -0.091016 | | 3 2 | 1 1 | 49 | | -0.297077 | | 3 2 | 2 1 | 50 | | 0.091016 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.717923 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.325020 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.325020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.089225 Printed all double excitations greater than 0.178994 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 227 Number of t2 amplitudes : 59043 Total number of amplitudes in ccsd : 59270 Iter. 1: Coupled cluster RSTAR energy : -124.4890809415117019 Iter. 1: Coupled cluster CC3 energy : -124.5055362744868575 Iter. 2: Coupled cluster CC3 energy : -124.5046911526542459 Iter. 3: Coupled cluster CC3 energy : -124.5054863144257098 Iter. 4: Coupled cluster CC3 energy : -124.5058556518904993 Iter. 5: Coupled cluster CC3 energy : -124.5058228628969346 Iter. 6: Coupled cluster CC3 energy : -124.5058022391739314 Iter. 7: Coupled cluster CC3 energy : -124.5058085843680971 Iter. 8: Coupled cluster CC3 energy : -124.5058071066836902 Iter. 9: Coupled cluster CC3 energy : -124.5058069989209457 Iter. 10: Coupled cluster CC3 energy : -124.5058070393423861 Iter. 11: Coupled cluster CC3 energy : -124.5058069947935593 Iter. 12: Coupled cluster CC3 energy : -124.5058069770660722 Iter. 13: Coupled cluster CC3 energy : -124.5058069700008900 CC3 energy converged to within 0.10D-07 is -124.505806970001 Final 2-norm of the CC vector function: 1.09117392D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1183543609 Total RSTAR energy: -124.4890809415 Total CC3 energy: -124.5058069700 +--------------------------------------------+ ! 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: 59270 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= 0.371715 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3151104687 8.5745920313 2 0.3261766158 8.8757172138 3 0.3613043265 9.8315908464 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.190696501340440 @@ 1 2 -124.179630354164644 @@ 1 3 -124.144502643453592 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.6766 % Double Excitation Contribution : 15.3234 % ||T1||/||T2|| : 2.3507 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.604445 | | 2 2 | 2 1 | 167 | | -0.221697 | | 3 3 | 1 1 | 197 | | -0.604445 | | 3 3 | 2 1 | 198 | | 0.221697 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.093209 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.093209 | | 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | 0.096031 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.084087 | | 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | -0.096031 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.084087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9375 Printed all single excitations greater than 0.184040 Printed all double excitations greater than 0.078290 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7031 % Double Excitation Contribution : 11.2969 % ||T1||/||T2|| : 2.8021 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.425982 | | 1 1 | 2 3 | 112 | | 0.489814 | | 1 1 | 3 3 | 113 | | -0.236407 | | 2 2 | 1 1 | 166 | | 0.411906 | | 3 3 | 1 1 | 197 | | 0.411906 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.067405 | | 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.118618 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.067405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9164 Printed all single excitations greater than 0.188365 Printed all double excitations greater than 0.067222 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.9539 % Double Excitation Contribution : 14.0461 % ||T1||/||T2|| : 2.4737 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | -0.303171 | | 1 1 | 2 3 | 112 | | 0.766104 | | 2 2 | 1 1 | 166 | | -0.239097 | | 3 3 | 1 1 | 197 | | -0.239097 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.081615 | | 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | -0.105317 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.140290 | | 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | -0.105317 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.140290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9281 Printed all single excitations greater than 0.185423 Printed all double excitations greater than 0.074956 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= 0.361304 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315201 8.577065 2 0.326313 8.879416 3 0.361371 9.833418 Converged root to diff. -0.000067 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.144435493193001 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.7159 % Double Excitation Contribution : 15.2841 % ||T1||/||T2|| : 2.3543 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.604600 | | 2 2 | 2 1 | 167 | | -0.221715 | | 3 3 | 1 1 | 197 | | -0.604600 | | 3 3 | 2 1 | 198 | | 0.221715 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.092936 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.092936 | | 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | 0.095966 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.084045 | | 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | -0.095966 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.084045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9377 Printed all single excitations greater than 0.184082 Printed all double excitations greater than 0.078190 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7514 % Double Excitation Contribution : 11.2486 % ||T1||/||T2|| : 2.8089 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.425668 | | 1 1 | 2 3 | 112 | | 0.490570 | | 1 1 | 3 3 | 113 | | -0.236507 | | 2 2 | 1 1 | 166 | | 0.411915 | | 3 3 | 1 1 | 197 | | 0.411915 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.067128 | | 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.117997 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.067128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9166 Printed all single excitations greater than 0.188416 Printed all double excitations greater than 0.067078 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.9694 % Double Excitation Contribution : 14.0306 % ||T1||/||T2|| : 2.4753 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | -0.303865 | | 1 1 | 2 3 | 112 | | 0.765375 | | 2 2 | 1 1 | 166 | | -0.239917 | | 3 3 | 1 1 | 197 | | -0.239917 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.081498 | | 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | -0.105245 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.140239 | | 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | -0.105245 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.140239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9281 Printed all single excitations greater than 0.185439 Printed all double excitations greater than 0.074915 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= 0.326313 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315512 8.585522 2 0.326760 8.891585 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= 0.326760 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315507 8.585383 2 0.326756 8.891492 Converged root to diff. 0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.179050652086261 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.8581 % Double Excitation Contribution : 15.1419 % ||T1||/||T2|| : 2.3673 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.605186 | | 2 2 | 2 1 | 167 | | -0.221700 | | 3 3 | 1 1 | 197 | | -0.605186 | | 3 3 | 2 1 | 198 | | 0.221700 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.092097 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.092097 | | 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | 0.095531 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.083719 | | 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | -0.095531 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.083719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9381 Printed all single excitations greater than 0.184237 Printed all double excitations greater than 0.077825 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9168 % Double Excitation Contribution : 11.0832 % ||T1||/||T2|| : 2.8324 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.425163 | | 1 1 | 2 3 | 112 | | 0.493098 | | 1 1 | 3 3 | 113 | | -0.236851 | | 2 2 | 1 1 | 166 | | 0.411743 | | 3 3 | 1 1 | 197 | | 0.411743 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.115967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9124 Printed all single excitations greater than 0.188591 Printed all double excitations greater than 0.066583 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.315507 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315608 8.588122 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.315608 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315607 8.588117 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.190199479759997 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.9084 % Double Excitation Contribution : 15.0916 % ||T1||/||T2|| : 2.3720 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.605389 | | 2 2 | 2 1 | 167 | | -0.221714 | | 3 3 | 1 1 | 197 | | -0.605389 | | 3 3 | 2 1 | 198 | | 0.221714 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.091825 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.091825 | | 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | 0.095314 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.083547 | | 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | -0.095314 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.083547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9382 Printed all single excitations greater than 0.184292 Printed all double excitations greater than 0.077696 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118313 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= 0.324537 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2880724758 7.8388508194 2 0.3048865097 8.2963839554 3 0.3135726730 8.5327464831 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.217734494196279 @@ 1 2 -124.200920460317462 @@ 1 3 -124.192234296986214 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5948 % Double Excitation Contribution (+/-): 0.3028 % / 1.1024 % ||T1||/||T2|| : 8.3765 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.569094 | | 1 1 | 2 3 | 112 | | 0.608304 | | 1 1 | 3 3 | 113 | | -0.503599 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 58 56 | (-) 1709 | -0.010311 | | 1 1 1 1 | 8 1 2 2 | 63 56 | (-) 2009 | 0.007092 | | 1 1 1 1 | 3 1 3 2 | 113 56 | (+) 6384 | 0.006838 | | 1 1 1 1 | 3 1 3 2 | 113 56 | (-) 6384 | 0.008384 | | 1 1 1 1 | 5 1 3 2 | 115 56 | (+) 6611 | -0.007844 | | 1 1 1 1 | 3 2 2 2 | 58 57 | (-) 1710 | -0.006950 | | 1 1 1 1 | 8 2 2 2 | 63 57 | (-) 2010 | 0.006733 | | 1 1 1 1 | 1 2 3 2 | 111 57 | (-) 6162 | -0.008067 | | 1 1 1 1 | 2 2 3 2 | 112 57 | (-) 6273 | -0.007937 | | 1 1 1 1 | 3 2 3 2 | 113 57 | (+) 6385 | 0.009195 | | 1 1 1 1 | 3 2 3 2 | 113 57 | (-) 6385 | 0.009983 | | 1 1 1 1 | 5 2 3 2 | 115 57 | (+) 6612 | -0.006652 | | 1 1 1 1 | 8 2 3 2 | 118 57 | (+) 6960 | -0.005487 | | 1 1 1 1 | 1 3 3 2 | 111 58 | (-) 6163 | 0.006817 | | 1 1 1 1 | 2 3 3 2 | 112 58 | (-) 6274 | 0.004745 | | 1 1 1 1 | 3 3 3 2 | 113 58 | (-) 6386 | -0.008706 | | 1 1 1 1 | 1 5 3 2 | 111 60 | (-) 6165 | -0.007072 | | 1 1 1 1 | 2 5 3 2 | 112 60 | (-) 6276 | -0.005003 | | 1 1 1 1 | 8 5 3 2 | 118 60 | (+) 6963 | -0.004859 | | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.021567 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.015815 | | 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | 0.009223 | | 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | 0.013870 | | 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.006765 | | 1 1 1 1 | 11 1 3 3 | 121 111 | (-) 7371 | 0.007130 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.019352 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.009345 | | 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | 0.011135 | | 1 1 1 1 | 11 2 3 3 | 121 112 | (-) 7372 | 0.007195 | | 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | -0.009009 | | 1 1 1 1 | 13 3 3 3 | 123 113 | (-) 7616 | -0.008092 | | 2 1 2 1 | 1 1 1 2 | 166 56 | (+) 13751 | 0.009040 | | 2 1 2 1 | 1 1 1 2 | 166 56 | (-) 13751 | 0.011567 | | 2 1 2 1 | 2 1 1 2 | 167 56 | (-) 13917 | -0.005314 | | 2 1 2 1 | 1 2 1 2 | 166 57 | (+) 13752 | 0.009203 | | 2 1 2 1 | 1 2 1 2 | 166 57 | (-) 13752 | 0.013680 | | 2 1 2 1 | 2 2 1 2 | 167 57 | (-) 13918 | -0.006285 | | 2 1 2 1 | 3 2 1 2 | 168 57 | (-) 14085 | 0.005431 | | 2 1 2 1 | 1 3 1 2 | 166 58 | (+) 13753 | -0.006252 | | 2 1 2 1 | 1 3 1 2 | 166 58 | (-) 13753 | -0.011164 | | 2 1 2 1 | 1 1 1 3 | 166 111 | (+) 13806 | 0.010184 | | 2 1 2 1 | 1 1 1 3 | 166 111 | (-) 13806 | 0.011255 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (+) 13972 | -0.007892 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | -0.010440 | | 2 1 2 1 | 4 1 1 3 | 169 111 | (-) 14307 | 0.005595 | | 2 1 2 1 | 1 2 1 3 | 166 112 | (+) 13807 | 0.010806 | | 2 1 2 1 | 1 2 1 3 | 166 112 | (-) 13807 | 0.012548 | | 2 1 2 1 | 2 2 1 3 | 167 112 | (+) 13973 | -0.006925 | | 2 1 2 1 | 2 2 1 3 | 167 112 | (-) 13973 | -0.010377 | | 2 1 2 1 | 4 2 1 3 | 169 112 | (-) 14308 | 0.005256 | | 2 1 2 1 | 1 3 1 3 | 166 113 | (+) 13808 | -0.007649 | | 2 1 2 1 | 1 3 1 3 | 166 113 | (-) 13808 | -0.005157 | | 2 1 2 1 | 1 5 1 3 | 166 115 | (+) 13810 | 0.008690 | | 2 1 2 1 | 1 5 1 3 | 166 115 | (-) 13810 | 0.007498 | | 3 1 3 1 | 1 1 1 2 | 197 56 | (+) 19362 | 0.009040 | | 3 1 3 1 | 1 1 1 2 | 197 56 | (-) 19362 | 0.011567 | | 3 1 3 1 | 2 1 1 2 | 198 56 | (-) 19559 | -0.005314 | | 3 1 3 1 | 1 2 1 2 | 197 57 | (+) 19363 | 0.009203 | | 3 1 3 1 | 1 2 1 2 | 197 57 | (-) 19363 | 0.013680 | | 3 1 3 1 | 2 2 1 2 | 198 57 | (-) 19560 | -0.006285 | | 3 1 3 1 | 3 2 1 2 | 199 57 | (-) 19758 | 0.005431 | | 3 1 3 1 | 1 3 1 2 | 197 58 | (+) 19364 | -0.006252 | | 3 1 3 1 | 1 3 1 2 | 197 58 | (-) 19364 | -0.011164 | | 3 1 3 1 | 1 1 1 3 | 197 111 | (+) 19417 | 0.010184 | | 3 1 3 1 | 1 1 1 3 | 197 111 | (-) 19417 | 0.011255 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (+) 19614 | -0.007892 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | -0.010440 | | 3 1 3 1 | 4 1 1 3 | 200 111 | (-) 20011 | 0.005595 | | 3 1 3 1 | 1 2 1 3 | 197 112 | (+) 19418 | 0.010806 | | 3 1 3 1 | 1 2 1 3 | 197 112 | (-) 19418 | 0.012548 | | 3 1 3 1 | 2 2 1 3 | 198 112 | (+) 19615 | -0.006925 | | 3 1 3 1 | 2 2 1 3 | 198 112 | (-) 19615 | -0.010377 | | 3 1 3 1 | 4 2 1 3 | 200 112 | (-) 20012 | 0.005256 | | 3 1 3 1 | 1 3 1 3 | 197 113 | (+) 19419 | -0.007649 | | 3 1 3 1 | 1 3 1 3 | 197 113 | (-) 19419 | -0.005157 | | 3 1 3 1 | 1 5 1 3 | 197 115 | (+) 19421 | 0.008690 | | 3 1 3 1 | 1 5 1 3 | 197 115 | (-) 19421 | 0.007498 | | 2 2 1 1 | 1 1 3 2 | 63 32 | (-) 27863 | 0.014772 | | 2 2 1 1 | 2 1 3 2 | 64 32 | (-) 27926 | -0.006209 | | 2 2 1 1 | 3 1 3 2 | 65 32 | (-) 27990 | 0.008221 | | 2 2 1 1 | 6 1 3 2 | 68 32 | (-) 28188 | -0.004998 | | 2 2 1 1 | 1 2 3 2 | 63 33 | (-) 27864 | -0.009753 | | 2 2 1 1 | 3 2 3 2 | 65 33 | (-) 27991 | -0.005712 | | 2 2 1 1 | 3 1 3 3 | 65 63 | (-) 28021 | 0.014296 | | 2 2 1 1 | 6 1 3 3 | 68 63 | (-) 28219 | -0.007120 | | 2 2 1 1 | 3 2 3 3 | 65 64 | (-) 28022 | -0.007647 | | 1 2 2 1 | 1 1 1 3 | 94 63 | (-) 30312 | -0.012624 | | 1 2 2 1 | 2 1 1 3 | 95 63 | (-) 30406 | -0.012140 | | 1 2 2 1 | 3 1 1 3 | 96 63 | (-) 30501 | 0.008777 | | 1 2 2 1 | 1 2 1 3 | 94 64 | (-) 30313 | 0.005685 | | 1 2 2 1 | 2 2 1 3 | 95 64 | (-) 30407 | 0.006351 | | 1 2 2 1 | 3 2 1 3 | 96 64 | (-) 30502 | -0.005193 | | 3 3 1 1 | 1 1 3 2 | 63 32 | (-) 41393 | 0.014772 | | 3 3 1 1 | 2 1 3 2 | 64 32 | (-) 41456 | -0.006209 | | 3 3 1 1 | 3 1 3 2 | 65 32 | (-) 41520 | 0.008221 | | 3 3 1 1 | 6 1 3 2 | 68 32 | (-) 41718 | -0.004998 | | 3 3 1 1 | 1 2 3 2 | 63 33 | (-) 41394 | -0.009753 | | 3 3 1 1 | 3 2 3 2 | 65 33 | (-) 41521 | -0.005712 | | 3 3 1 1 | 3 1 3 3 | 65 63 | (-) 41551 | 0.014296 | | 3 3 1 1 | 6 1 3 3 | 68 63 | (-) 41749 | -0.007120 | | 3 3 1 1 | 3 2 3 3 | 65 64 | (-) 41552 | -0.007647 | | 1 3 3 1 | 1 1 1 3 | 110 63 | (-) 45466 | -0.012624 | | 1 3 3 1 | 2 1 1 3 | 111 63 | (-) 45576 | -0.012140 | | 1 3 3 1 | 3 1 1 3 | 112 63 | (-) 45687 | 0.008777 | | 1 3 3 1 | 1 2 1 3 | 110 64 | (-) 45467 | 0.005685 | | 1 3 3 1 | 2 2 1 3 | 111 64 | (-) 45577 | 0.006351 | | 1 3 3 1 | 3 2 1 3 | 112 64 | (-) 45688 | -0.005193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.198590 Printed all double excitations greater than 0.004742 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6152 % Double Excitation Contribution (+/-): 2.0891 % / 2.2957 % ||T1||/||T2|| : 4.6697 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.638063 | | 2 2 | 2 1 | 167 | | -0.230991 | | 3 3 | 1 1 | 197 | | 0.638063 | | 3 3 | 2 1 | 198 | | -0.230991 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.075447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.195566 Printed all double excitations greater than 0.041880 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3412 % Double Excitation Contribution (+/-): 1.2538 % / 3.4051 % ||T1||/||T2|| : 4.5238 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.641412 | | 2 2 | 2 1 | 167 | | -0.231915 | | 3 3 | 1 1 | 197 | | -0.641412 | | 3 3 | 2 1 | 198 | | 0.231915 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | -0.084396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.195286 Printed all double excitations greater than 0.043169 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= 0.313573 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.288124 7.840259 2 0.304933 8.297637 3 0.313635 8.534432 Converged root to diff. -0.000062 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.192172363024468 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5962 % Double Excitation Contribution (+/-): 0.3024 % / 1.1014 % ||T1||/||T2|| : 8.3807 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.569091 | | 1 1 | 2 3 | 112 | | 0.608301 | | 1 1 | 3 3 | 113 | | -0.503610 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 58 56 | (-) 1709 | -0.010302 | | 1 1 1 1 | 8 1 2 2 | 63 56 | (-) 2009 | 0.007089 | | 1 1 1 1 | 3 1 3 2 | 113 56 | (+) 6384 | 0.006834 | | 1 1 1 1 | 3 1 3 2 | 113 56 | (-) 6384 | 0.008381 | | 1 1 1 1 | 5 1 3 2 | 115 56 | (+) 6611 | -0.007839 | | 1 1 1 1 | 3 2 2 2 | 58 57 | (-) 1710 | -0.006944 | | 1 1 1 1 | 8 2 2 2 | 63 57 | (-) 2010 | 0.006730 | | 1 1 1 1 | 1 2 3 2 | 111 57 | (-) 6162 | -0.008066 | | 1 1 1 1 | 2 2 3 2 | 112 57 | (-) 6273 | -0.007932 | | 1 1 1 1 | 3 2 3 2 | 113 57 | (+) 6385 | 0.009188 | | 1 1 1 1 | 3 2 3 2 | 113 57 | (-) 6385 | 0.009980 | | 1 1 1 1 | 5 2 3 2 | 115 57 | (+) 6612 | -0.006647 | | 1 1 1 1 | 8 2 3 2 | 118 57 | (+) 6960 | -0.005484 | | 1 1 1 1 | 1 3 3 2 | 111 58 | (-) 6163 | 0.006813 | | 1 1 1 1 | 2 3 3 2 | 112 58 | (-) 6274 | 0.004743 | | 1 1 1 1 | 3 3 3 2 | 113 58 | (-) 6386 | -0.008705 | | 1 1 1 1 | 1 5 3 2 | 111 60 | (-) 6165 | -0.007069 | | 1 1 1 1 | 2 5 3 2 | 112 60 | (-) 6276 | -0.005002 | | 1 1 1 1 | 8 5 3 2 | 118 60 | (+) 6963 | -0.004858 | | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.021561 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.015811 | | 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | 0.009222 | | 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | 0.013868 | | 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.006764 | | 1 1 1 1 | 11 1 3 3 | 121 111 | (-) 7371 | 0.007130 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.019350 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.009344 | | 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | 0.011133 | | 1 1 1 1 | 11 2 3 3 | 121 112 | (-) 7372 | 0.007194 | | 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | -0.009007 | | 1 1 1 1 | 13 3 3 3 | 123 113 | (-) 7616 | -0.008091 | | 2 1 2 1 | 1 1 1 2 | 166 56 | (+) 13751 | 0.009024 | | 2 1 2 1 | 1 1 1 2 | 166 56 | (-) 13751 | 0.011548 | | 2 1 2 1 | 2 1 1 2 | 167 56 | (-) 13917 | -0.005308 | | 2 1 2 1 | 1 2 1 2 | 166 57 | (+) 13752 | 0.009187 | | 2 1 2 1 | 1 2 1 2 | 166 57 | (-) 13752 | 0.013659 | | 2 1 2 1 | 2 2 1 2 | 167 57 | (-) 13918 | -0.006279 | | 2 1 2 1 | 3 2 1 2 | 168 57 | (-) 14085 | 0.005426 | | 2 1 2 1 | 1 3 1 2 | 166 58 | (+) 13753 | -0.006242 | | 2 1 2 1 | 1 3 1 2 | 166 58 | (-) 13753 | -0.011151 | | 2 1 2 1 | 1 1 1 3 | 166 111 | (+) 13806 | 0.010177 | | 2 1 2 1 | 1 1 1 3 | 166 111 | (-) 13806 | 0.011245 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (+) 13972 | -0.007886 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | -0.010429 | | 2 1 2 1 | 4 1 1 3 | 169 111 | (-) 14307 | 0.005590 | | 2 1 2 1 | 1 2 1 3 | 166 112 | (+) 13807 | 0.010800 | | 2 1 2 1 | 1 2 1 3 | 166 112 | (-) 13807 | 0.012540 | | 2 1 2 1 | 2 2 1 3 | 167 112 | (+) 13973 | -0.006919 | | 2 1 2 1 | 2 2 1 3 | 167 112 | (-) 13973 | -0.010368 | | 2 1 2 1 | 4 2 1 3 | 169 112 | (-) 14308 | 0.005252 | | 2 1 2 1 | 1 3 1 3 | 166 113 | (+) 13808 | -0.007647 | | 2 1 2 1 | 1 3 1 3 | 166 113 | (-) 13808 | -0.005157 | | 2 1 2 1 | 1 5 1 3 | 166 115 | (+) 13810 | 0.008686 | | 2 1 2 1 | 1 5 1 3 | 166 115 | (-) 13810 | 0.007494 | | 3 1 3 1 | 1 1 1 2 | 197 56 | (+) 19362 | 0.009024 | | 3 1 3 1 | 1 1 1 2 | 197 56 | (-) 19362 | 0.011548 | | 3 1 3 1 | 2 1 1 2 | 198 56 | (-) 19559 | -0.005308 | | 3 1 3 1 | 1 2 1 2 | 197 57 | (+) 19363 | 0.009187 | | 3 1 3 1 | 1 2 1 2 | 197 57 | (-) 19363 | 0.013659 | | 3 1 3 1 | 2 2 1 2 | 198 57 | (-) 19560 | -0.006279 | | 3 1 3 1 | 3 2 1 2 | 199 57 | (-) 19758 | 0.005426 | | 3 1 3 1 | 1 3 1 2 | 197 58 | (+) 19364 | -0.006242 | | 3 1 3 1 | 1 3 1 2 | 197 58 | (-) 19364 | -0.011151 | | 3 1 3 1 | 1 1 1 3 | 197 111 | (+) 19417 | 0.010177 | | 3 1 3 1 | 1 1 1 3 | 197 111 | (-) 19417 | 0.011245 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (+) 19614 | -0.007886 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | -0.010429 | | 3 1 3 1 | 4 1 1 3 | 200 111 | (-) 20011 | 0.005590 | | 3 1 3 1 | 1 2 1 3 | 197 112 | (+) 19418 | 0.010800 | | 3 1 3 1 | 1 2 1 3 | 197 112 | (-) 19418 | 0.012540 | | 3 1 3 1 | 2 2 1 3 | 198 112 | (+) 19615 | -0.006919 | | 3 1 3 1 | 2 2 1 3 | 198 112 | (-) 19615 | -0.010368 | | 3 1 3 1 | 4 2 1 3 | 200 112 | (-) 20012 | 0.005252 | | 3 1 3 1 | 1 3 1 3 | 197 113 | (+) 19419 | -0.007647 | | 3 1 3 1 | 1 3 1 3 | 197 113 | (-) 19419 | -0.005157 | | 3 1 3 1 | 1 5 1 3 | 197 115 | (+) 19421 | 0.008686 | | 3 1 3 1 | 1 5 1 3 | 197 115 | (-) 19421 | 0.007494 | | 2 2 1 1 | 1 1 3 2 | 63 32 | (-) 27863 | 0.014761 | | 2 2 1 1 | 2 1 3 2 | 64 32 | (-) 27926 | -0.006206 | | 2 2 1 1 | 3 1 3 2 | 65 32 | (-) 27990 | 0.008220 | | 2 2 1 1 | 6 1 3 2 | 68 32 | (-) 28188 | -0.004998 | | 2 2 1 1 | 1 2 3 2 | 63 33 | (-) 27864 | -0.009748 | | 2 2 1 1 | 3 2 3 2 | 65 33 | (-) 27991 | -0.005711 | | 2 2 1 1 | 3 1 3 3 | 65 63 | (-) 28021 | 0.014293 | | 2 2 1 1 | 6 1 3 3 | 68 63 | (-) 28219 | -0.007119 | | 2 2 1 1 | 3 2 3 3 | 65 64 | (-) 28022 | -0.007646 | | 1 2 2 1 | 1 1 1 3 | 94 63 | (-) 30312 | -0.012615 | | 1 2 2 1 | 2 1 1 3 | 95 63 | (-) 30406 | -0.012132 | | 1 2 2 1 | 3 1 1 3 | 96 63 | (-) 30501 | 0.008771 | | 1 2 2 1 | 1 2 1 3 | 94 64 | (-) 30313 | 0.005683 | | 1 2 2 1 | 2 2 1 3 | 95 64 | (-) 30407 | 0.006348 | | 1 2 2 1 | 3 2 1 3 | 96 64 | (-) 30502 | -0.005190 | | 3 3 1 1 | 1 1 3 2 | 63 32 | (-) 41393 | 0.014761 | | 3 3 1 1 | 2 1 3 2 | 64 32 | (-) 41456 | -0.006206 | | 3 3 1 1 | 3 1 3 2 | 65 32 | (-) 41520 | 0.008220 | | 3 3 1 1 | 6 1 3 2 | 68 32 | (-) 41718 | -0.004998 | | 3 3 1 1 | 1 2 3 2 | 63 33 | (-) 41394 | -0.009748 | | 3 3 1 1 | 3 2 3 2 | 65 33 | (-) 41521 | -0.005711 | | 3 3 1 1 | 3 1 3 3 | 65 63 | (-) 41551 | 0.014293 | | 3 3 1 1 | 6 1 3 3 | 68 63 | (-) 41749 | -0.007119 | | 3 3 1 1 | 3 2 3 3 | 65 64 | (-) 41552 | -0.007646 | | 1 3 3 1 | 1 1 1 3 | 110 63 | (-) 45466 | -0.012615 | | 1 3 3 1 | 2 1 1 3 | 111 63 | (-) 45576 | -0.012132 | | 1 3 3 1 | 3 1 1 3 | 112 63 | (-) 45687 | 0.008771 | | 1 3 3 1 | 1 2 1 3 | 110 64 | (-) 45467 | 0.005683 | | 1 3 3 1 | 2 2 1 3 | 111 64 | (-) 45577 | 0.006348 | | 1 3 3 1 | 3 2 1 3 | 112 64 | (-) 45688 | -0.005190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.198591 Printed all double excitations greater than 0.004739 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6305 % Double Excitation Contribution (+/-): 2.0789 % / 2.2907 % ||T1||/||T2|| : 4.6782 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.638119 | | 2 2 | 2 1 | 167 | | -0.231002 | | 3 3 | 1 1 | 197 | | 0.638119 | | 3 3 | 2 1 | 198 | | -0.231002 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.075124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.195582 Printed all double excitations greater than 0.041807 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3575 % Double Excitation Contribution (+/-): 1.2497 % / 3.3929 % ||T1||/||T2|| : 4.5321 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.641480 | | 2 2 | 2 1 | 167 | | -0.231902 | | 3 3 | 1 1 | 197 | | -0.641480 | | 3 3 | 2 1 | 198 | | 0.231902 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | -0.084073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.195302 Printed all double excitations greater than 0.043093 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= 0.304933 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.288152 7.841006 2 0.304975 8.298791 Converged root to diff. -0.000042 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.200832014802202 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5962 % Double Excitation Contribution (+/-): 0.3024 % / 1.1014 % ||T1||/||T2|| : 8.3808 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.569092 | | 1 1 | 2 3 | 112 | | 0.608300 | | 1 1 | 3 3 | 113 | | -0.503609 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 58 56 | (-) 1709 | -0.010302 | | 1 1 1 1 | 8 1 2 2 | 63 56 | (-) 2009 | 0.007089 | | 1 1 1 1 | 3 1 3 2 | 113 56 | (+) 6384 | 0.006834 | | 1 1 1 1 | 3 1 3 2 | 113 56 | (-) 6384 | 0.008381 | | 1 1 1 1 | 5 1 3 2 | 115 56 | (+) 6611 | -0.007839 | | 1 1 1 1 | 3 2 2 2 | 58 57 | (-) 1710 | -0.006944 | | 1 1 1 1 | 8 2 2 2 | 63 57 | (-) 2010 | 0.006730 | | 1 1 1 1 | 1 2 3 2 | 111 57 | (-) 6162 | -0.008066 | | 1 1 1 1 | 2 2 3 2 | 112 57 | (-) 6273 | -0.007932 | | 1 1 1 1 | 3 2 3 2 | 113 57 | (+) 6385 | 0.009188 | | 1 1 1 1 | 3 2 3 2 | 113 57 | (-) 6385 | 0.009980 | | 1 1 1 1 | 5 2 3 2 | 115 57 | (+) 6612 | -0.006647 | | 1 1 1 1 | 8 2 3 2 | 118 57 | (+) 6960 | -0.005484 | | 1 1 1 1 | 1 3 3 2 | 111 58 | (-) 6163 | 0.006813 | | 1 1 1 1 | 2 3 3 2 | 112 58 | (-) 6274 | 0.004743 | | 1 1 1 1 | 3 3 3 2 | 113 58 | (-) 6386 | -0.008705 | | 1 1 1 1 | 1 5 3 2 | 111 60 | (-) 6165 | -0.007069 | | 1 1 1 1 | 2 5 3 2 | 112 60 | (-) 6276 | -0.005002 | | 1 1 1 1 | 8 5 3 2 | 118 60 | (+) 6963 | -0.004858 | | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.021562 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.015811 | | 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | 0.009222 | | 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | 0.013868 | | 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.006764 | | 1 1 1 1 | 11 1 3 3 | 121 111 | (-) 7371 | 0.007130 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.019350 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.009344 | | 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | 0.011133 | | 1 1 1 1 | 11 2 3 3 | 121 112 | (-) 7372 | 0.007194 | | 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | -0.009007 | | 1 1 1 1 | 13 3 3 3 | 123 113 | (-) 7616 | -0.008091 | | 2 1 2 1 | 1 1 1 2 | 166 56 | (+) 13751 | 0.009024 | | 2 1 2 1 | 1 1 1 2 | 166 56 | (-) 13751 | 0.011548 | | 2 1 2 1 | 2 1 1 2 | 167 56 | (-) 13917 | -0.005308 | | 2 1 2 1 | 1 2 1 2 | 166 57 | (+) 13752 | 0.009188 | | 2 1 2 1 | 1 2 1 2 | 166 57 | (-) 13752 | 0.013658 | | 2 1 2 1 | 2 2 1 2 | 167 57 | (-) 13918 | -0.006278 | | 2 1 2 1 | 3 2 1 2 | 168 57 | (-) 14085 | 0.005426 | | 2 1 2 1 | 1 3 1 2 | 166 58 | (+) 13753 | -0.006244 | | 2 1 2 1 | 1 3 1 2 | 166 58 | (-) 13753 | -0.011149 | | 2 1 2 1 | 1 1 1 3 | 166 111 | (+) 13806 | 0.010176 | | 2 1 2 1 | 1 1 1 3 | 166 111 | (-) 13806 | 0.011247 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (+) 13972 | -0.007885 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | -0.010430 | | 2 1 2 1 | 4 1 1 3 | 169 111 | (-) 14307 | 0.005591 | | 2 1 2 1 | 1 2 1 3 | 166 112 | (+) 13807 | 0.010798 | | 2 1 2 1 | 1 2 1 3 | 166 112 | (-) 13807 | 0.012541 | | 2 1 2 1 | 2 2 1 3 | 167 112 | (+) 13973 | -0.006919 | | 2 1 2 1 | 2 2 1 3 | 167 112 | (-) 13973 | -0.010369 | | 2 1 2 1 | 4 2 1 3 | 169 112 | (-) 14308 | 0.005252 | | 2 1 2 1 | 1 3 1 3 | 166 113 | (+) 13808 | -0.007645 | | 2 1 2 1 | 1 3 1 3 | 166 113 | (-) 13808 | -0.005159 | | 2 1 2 1 | 1 5 1 3 | 166 115 | (+) 13810 | 0.008685 | | 2 1 2 1 | 1 5 1 3 | 166 115 | (-) 13810 | 0.007495 | | 3 1 3 1 | 1 1 1 2 | 197 56 | (+) 19362 | 0.009024 | | 3 1 3 1 | 1 1 1 2 | 197 56 | (-) 19362 | 0.011548 | | 3 1 3 1 | 2 1 1 2 | 198 56 | (-) 19559 | -0.005308 | | 3 1 3 1 | 1 2 1 2 | 197 57 | (+) 19363 | 0.009188 | | 3 1 3 1 | 1 2 1 2 | 197 57 | (-) 19363 | 0.013658 | | 3 1 3 1 | 2 2 1 2 | 198 57 | (-) 19560 | -0.006278 | | 3 1 3 1 | 3 2 1 2 | 199 57 | (-) 19758 | 0.005426 | | 3 1 3 1 | 1 3 1 2 | 197 58 | (+) 19364 | -0.006244 | | 3 1 3 1 | 1 3 1 2 | 197 58 | (-) 19364 | -0.011149 | | 3 1 3 1 | 1 1 1 3 | 197 111 | (+) 19417 | 0.010176 | | 3 1 3 1 | 1 1 1 3 | 197 111 | (-) 19417 | 0.011247 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (+) 19614 | -0.007885 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | -0.010430 | | 3 1 3 1 | 4 1 1 3 | 200 111 | (-) 20011 | 0.005591 | | 3 1 3 1 | 1 2 1 3 | 197 112 | (+) 19418 | 0.010798 | | 3 1 3 1 | 1 2 1 3 | 197 112 | (-) 19418 | 0.012541 | | 3 1 3 1 | 2 2 1 3 | 198 112 | (+) 19615 | -0.006919 | | 3 1 3 1 | 2 2 1 3 | 198 112 | (-) 19615 | -0.010369 | | 3 1 3 1 | 4 2 1 3 | 200 112 | (-) 20012 | 0.005252 | | 3 1 3 1 | 1 3 1 3 | 197 113 | (+) 19419 | -0.007645 | | 3 1 3 1 | 1 3 1 3 | 197 113 | (-) 19419 | -0.005159 | | 3 1 3 1 | 1 5 1 3 | 197 115 | (+) 19421 | 0.008685 | | 3 1 3 1 | 1 5 1 3 | 197 115 | (-) 19421 | 0.007495 | | 2 2 1 1 | 1 1 3 2 | 63 32 | (-) 27863 | 0.014761 | | 2 2 1 1 | 2 1 3 2 | 64 32 | (-) 27926 | -0.006206 | | 2 2 1 1 | 3 1 3 2 | 65 32 | (-) 27990 | 0.008220 | | 2 2 1 1 | 6 1 3 2 | 68 32 | (-) 28188 | -0.004998 | | 2 2 1 1 | 1 2 3 2 | 63 33 | (-) 27864 | -0.009748 | | 2 2 1 1 | 3 2 3 2 | 65 33 | (-) 27991 | -0.005711 | | 2 2 1 1 | 3 1 3 3 | 65 63 | (-) 28021 | 0.014293 | | 2 2 1 1 | 6 1 3 3 | 68 63 | (-) 28219 | -0.007119 | | 2 2 1 1 | 3 2 3 3 | 65 64 | (-) 28022 | -0.007646 | | 1 2 2 1 | 1 1 1 3 | 94 63 | (-) 30312 | -0.012615 | | 1 2 2 1 | 2 1 1 3 | 95 63 | (-) 30406 | -0.012132 | | 1 2 2 1 | 3 1 1 3 | 96 63 | (-) 30501 | 0.008772 | | 1 2 2 1 | 1 2 1 3 | 94 64 | (-) 30313 | 0.005682 | | 1 2 2 1 | 2 2 1 3 | 95 64 | (-) 30407 | 0.006348 | | 1 2 2 1 | 3 2 1 3 | 96 64 | (-) 30502 | -0.005191 | | 3 3 1 1 | 1 1 3 2 | 63 32 | (-) 41393 | 0.014761 | | 3 3 1 1 | 2 1 3 2 | 64 32 | (-) 41456 | -0.006206 | | 3 3 1 1 | 3 1 3 2 | 65 32 | (-) 41520 | 0.008220 | | 3 3 1 1 | 6 1 3 2 | 68 32 | (-) 41718 | -0.004998 | | 3 3 1 1 | 1 2 3 2 | 63 33 | (-) 41394 | -0.009748 | | 3 3 1 1 | 3 2 3 2 | 65 33 | (-) 41521 | -0.005711 | | 3 3 1 1 | 3 1 3 3 | 65 63 | (-) 41551 | 0.014293 | | 3 3 1 1 | 6 1 3 3 | 68 63 | (-) 41749 | -0.007119 | | 3 3 1 1 | 3 2 3 3 | 65 64 | (-) 41552 | -0.007646 | | 1 3 3 1 | 1 1 1 3 | 110 63 | (-) 45466 | -0.012615 | | 1 3 3 1 | 2 1 1 3 | 111 63 | (-) 45576 | -0.012132 | | 1 3 3 1 | 3 1 1 3 | 112 63 | (-) 45687 | 0.008772 | | 1 3 3 1 | 1 2 1 3 | 110 64 | (-) 45467 | 0.005682 | | 1 3 3 1 | 2 2 1 3 | 111 64 | (-) 45577 | 0.006348 | | 1 3 3 1 | 3 2 1 3 | 112 64 | (-) 45688 | -0.005191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.198591 Printed all double excitations greater than 0.004739 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6432 % Double Excitation Contribution (+/-): 2.0706 % / 2.2863 % ||T1||/||T2|| : 4.6853 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.638173 | | 2 2 | 2 1 | 167 | | -0.230988 | | 3 3 | 1 1 | 197 | | 0.638173 | | 3 3 | 2 1 | 198 | | -0.230988 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.074867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.195595 Printed all double excitations greater than 0.041746 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.288152 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.288260 7.843953 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.288260 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.288260 7.843944 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.217547337008725 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6027 % Double Excitation Contribution (+/-): 0.3006 % / 1.0968 % ||T1||/||T2|| : 8.4002 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.569062 | | 1 1 | 2 3 | 112 | | 0.608252 | | 1 1 | 3 3 | 113 | | -0.503745 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 58 56 | (-) 1709 | -0.010290 | | 1 1 1 1 | 8 1 2 2 | 63 56 | (-) 2009 | 0.007090 | | 1 1 1 1 | 3 1 3 2 | 113 56 | (+) 6384 | 0.006825 | | 1 1 1 1 | 3 1 3 2 | 113 56 | (-) 6384 | 0.008376 | | 1 1 1 1 | 5 1 3 2 | 115 56 | (+) 6611 | -0.007827 | | 1 1 1 1 | 3 2 2 2 | 58 57 | (-) 1710 | -0.006935 | | 1 1 1 1 | 8 2 2 2 | 63 57 | (-) 2010 | 0.006730 | | 1 1 1 1 | 1 2 3 2 | 111 57 | (-) 6162 | -0.008061 | | 1 1 1 1 | 2 2 3 2 | 112 57 | (-) 6273 | -0.007914 | | 1 1 1 1 | 3 2 3 2 | 113 57 | (+) 6385 | 0.009175 | | 1 1 1 1 | 3 2 3 2 | 113 57 | (-) 6385 | 0.009974 | | 1 1 1 1 | 5 2 3 2 | 115 57 | (+) 6612 | -0.006636 | | 1 1 1 1 | 8 2 3 2 | 118 57 | (+) 6960 | -0.005484 | | 1 1 1 1 | 1 3 3 2 | 111 58 | (-) 6163 | 0.006796 | | 1 1 1 1 | 3 3 3 2 | 113 58 | (-) 6386 | -0.008696 | | 1 1 1 1 | 1 5 3 2 | 111 60 | (-) 6165 | -0.007057 | | 1 1 1 1 | 2 5 3 2 | 112 60 | (-) 6276 | -0.004994 | | 1 1 1 1 | 8 5 3 2 | 118 60 | (+) 6963 | -0.004857 | | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.021541 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.015793 | | 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | 0.009222 | | 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | 0.013860 | | 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.006760 | | 1 1 1 1 | 11 1 3 3 | 121 111 | (-) 7371 | 0.007130 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.019339 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.009341 | | 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | 0.011128 | | 1 1 1 1 | 11 2 3 3 | 121 112 | (-) 7372 | 0.007193 | | 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | -0.008998 | | 1 1 1 1 | 13 3 3 3 | 123 113 | (-) 7616 | -0.008089 | | 2 1 2 1 | 1 1 1 2 | 166 56 | (+) 13751 | 0.008972 | | 2 1 2 1 | 1 1 1 2 | 166 56 | (-) 13751 | 0.011487 | | 2 1 2 1 | 2 1 1 2 | 167 56 | (-) 13917 | -0.005281 | | 2 1 2 1 | 1 2 1 2 | 166 57 | (+) 13752 | 0.009136 | | 2 1 2 1 | 1 2 1 2 | 166 57 | (-) 13752 | 0.013592 | | 2 1 2 1 | 2 2 1 2 | 167 57 | (-) 13918 | -0.006248 | | 2 1 2 1 | 3 2 1 2 | 168 57 | (-) 14085 | 0.005416 | | 2 1 2 1 | 1 3 1 2 | 166 58 | (+) 13753 | -0.006216 | | 2 1 2 1 | 1 3 1 2 | 166 58 | (-) 13753 | -0.011112 | | 2 1 2 1 | 1 1 1 3 | 166 111 | (+) 13806 | 0.010118 | | 2 1 2 1 | 1 1 1 3 | 166 111 | (-) 13806 | 0.011175 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (+) 13972 | -0.007843 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | -0.010375 | | 2 1 2 1 | 4 1 1 3 | 169 111 | (-) 14307 | 0.005568 | | 2 1 2 1 | 1 2 1 3 | 166 112 | (+) 13807 | 0.010741 | | 2 1 2 1 | 1 2 1 3 | 166 112 | (-) 13807 | 0.012471 | | 2 1 2 1 | 2 2 1 3 | 167 112 | (+) 13973 | -0.006880 | | 2 1 2 1 | 2 2 1 3 | 167 112 | (-) 13973 | -0.010315 | | 2 1 2 1 | 4 2 1 3 | 169 112 | (-) 14308 | 0.005229 | | 2 1 2 1 | 1 3 1 3 | 166 113 | (+) 13808 | -0.007616 | | 2 1 2 1 | 1 3 1 3 | 166 113 | (-) 13808 | -0.005140 | | 2 1 2 1 | 1 5 1 3 | 166 115 | (+) 13810 | 0.008662 | | 2 1 2 1 | 1 5 1 3 | 166 115 | (-) 13810 | 0.007476 | | 3 1 3 1 | 1 1 1 2 | 197 56 | (+) 19362 | 0.008972 | | 3 1 3 1 | 1 1 1 2 | 197 56 | (-) 19362 | 0.011487 | | 3 1 3 1 | 2 1 1 2 | 198 56 | (-) 19559 | -0.005281 | | 3 1 3 1 | 1 2 1 2 | 197 57 | (+) 19363 | 0.009136 | | 3 1 3 1 | 1 2 1 2 | 197 57 | (-) 19363 | 0.013592 | | 3 1 3 1 | 2 2 1 2 | 198 57 | (-) 19560 | -0.006248 | | 3 1 3 1 | 3 2 1 2 | 199 57 | (-) 19758 | 0.005416 | | 3 1 3 1 | 1 3 1 2 | 197 58 | (+) 19364 | -0.006216 | | 3 1 3 1 | 1 3 1 2 | 197 58 | (-) 19364 | -0.011112 | | 3 1 3 1 | 1 1 1 3 | 197 111 | (+) 19417 | 0.010118 | | 3 1 3 1 | 1 1 1 3 | 197 111 | (-) 19417 | 0.011175 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (+) 19614 | -0.007843 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | -0.010375 | | 3 1 3 1 | 4 1 1 3 | 200 111 | (-) 20011 | 0.005568 | | 3 1 3 1 | 1 2 1 3 | 197 112 | (+) 19418 | 0.010741 | | 3 1 3 1 | 1 2 1 3 | 197 112 | (-) 19418 | 0.012471 | | 3 1 3 1 | 2 2 1 3 | 198 112 | (+) 19615 | -0.006880 | | 3 1 3 1 | 2 2 1 3 | 198 112 | (-) 19615 | -0.010315 | | 3 1 3 1 | 4 2 1 3 | 200 112 | (-) 20012 | 0.005229 | | 3 1 3 1 | 1 3 1 3 | 197 113 | (+) 19419 | -0.007616 | | 3 1 3 1 | 1 3 1 3 | 197 113 | (-) 19419 | -0.005140 | | 3 1 3 1 | 1 5 1 3 | 197 115 | (+) 19421 | 0.008662 | | 3 1 3 1 | 1 5 1 3 | 197 115 | (-) 19421 | 0.007476 | | 2 2 1 1 | 1 1 3 2 | 63 32 | (-) 27863 | 0.014699 | | 2 2 1 1 | 2 1 3 2 | 64 32 | (-) 27926 | -0.006182 | | 2 2 1 1 | 3 1 3 2 | 65 32 | (-) 27990 | 0.008217 | | 2 2 1 1 | 6 1 3 2 | 68 32 | (-) 28188 | -0.004999 | | 2 2 1 1 | 1 2 3 2 | 63 33 | (-) 27864 | -0.009718 | | 2 2 1 1 | 3 2 3 2 | 65 33 | (-) 27991 | -0.005709 | | 2 2 1 1 | 3 1 3 3 | 65 63 | (-) 28021 | 0.014284 | | 2 2 1 1 | 6 1 3 3 | 68 63 | (-) 28219 | -0.007117 | | 2 2 1 1 | 3 2 3 3 | 65 64 | (-) 28022 | -0.007643 | | 1 2 2 1 | 1 1 1 3 | 94 63 | (-) 30312 | -0.012550 | | 1 2 2 1 | 2 1 1 3 | 95 63 | (-) 30406 | -0.012074 | | 1 2 2 1 | 3 1 1 3 | 96 63 | (-) 30501 | 0.008739 | | 1 2 2 1 | 1 2 1 3 | 94 64 | (-) 30313 | 0.005654 | | 1 2 2 1 | 2 2 1 3 | 95 64 | (-) 30407 | 0.006320 | | 1 2 2 1 | 3 2 1 3 | 96 64 | (-) 30502 | -0.005176 | | 3 3 1 1 | 1 1 3 2 | 63 32 | (-) 41393 | 0.014699 | | 3 3 1 1 | 2 1 3 2 | 64 32 | (-) 41456 | -0.006182 | | 3 3 1 1 | 3 1 3 2 | 65 32 | (-) 41520 | 0.008217 | | 3 3 1 1 | 6 1 3 2 | 68 32 | (-) 41718 | -0.004999 | | 3 3 1 1 | 1 2 3 2 | 63 33 | (-) 41394 | -0.009718 | | 3 3 1 1 | 3 2 3 2 | 65 33 | (-) 41521 | -0.005709 | | 3 3 1 1 | 3 1 3 3 | 65 63 | (-) 41551 | 0.014284 | | 3 3 1 1 | 6 1 3 3 | 68 63 | (-) 41749 | -0.007117 | | 3 3 1 1 | 3 2 3 3 | 65 64 | (-) 41552 | -0.007643 | | 1 3 3 1 | 1 1 1 3 | 110 63 | (-) 45466 | -0.012550 | | 1 3 3 1 | 2 1 1 3 | 111 63 | (-) 45576 | -0.012074 | | 1 3 3 1 | 3 1 1 3 | 112 63 | (-) 45687 | 0.008739 | | 1 3 3 1 | 1 2 1 3 | 110 64 | (-) 45467 | 0.005654 | | 1 3 3 1 | 2 2 1 3 | 111 64 | (-) 45577 | 0.006320 | | 1 3 3 1 | 3 2 1 3 | 112 64 | (-) 45688 | -0.005176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.198598 Printed all double excitations greater than 0.004728 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 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= 0.437837 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2195394261 5.9739716718 2 0.4041288588 10.9969056463 3 0.4234865963 11.5236564784 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.286267543940568 @@ 2 2 -124.101678111232232 @@ 2 3 -124.082320373749539 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9740 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0232 % Double Excitation Contribution : 6.9768 % ||T1||/||T2|| : 3.6515 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.899028 | | 2 1 | 2 3 | 64 | | -0.288839 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.056236 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.100952 | | 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.055412 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.053414 | | 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.055412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.192897 Printed all double excitations greater than 0.052827 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.7809 % Double Excitation Contribution : 16.2191 % ||T1||/||T2|| : 2.2728 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 | | 0.412683 | | 2 1 | 1 3 | 63 | | 0.305284 | | 2 1 | 2 3 | 64 | | 0.720033 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.179354 | | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.107758 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.172521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9249 Printed all single excitations greater than 0.183064 Printed all double excitations greater than 0.080546 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.6131 % Double Excitation Contribution : 19.3869 % ||T1||/||T2|| : 2.0391 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 94 | | 0.229766 | | 1 2 | 2 1 | 95 | | 0.264837 | | 2 1 | 1 2 | 32 | | -0.605528 | | 2 1 | 2 2 | 33 | | 0.195090 | | 2 1 | 2 3 | 64 | | 0.464051 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.146904 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.089997 | | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.099099 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.186310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9040 Printed all single excitations greater than 0.179570 Printed all double excitations greater than 0.088061 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= 0.423487 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219584 5.975196 2 0.404279 11.001002 3 0.423625 11.527433 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= 0.423625 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219584 5.975186 2 0.404278 11.000967 3 0.423624 11.527401 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -124.082182771615763 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0332 % Double Excitation Contribution : 6.9668 % ||T1||/||T2|| : 3.6543 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.899046 | | 2 1 | 2 3 | 64 | | -0.288922 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.056200 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.100926 | | 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.055397 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.053247 | | 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.055397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.192907 Printed all double excitations greater than 0.052789 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.9240 % Double Excitation Contribution : 16.0760 % ||T1||/||T2|| : 2.2848 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 | | 0.410666 | | 2 1 | 1 3 | 63 | | 0.306062 | | 2 1 | 2 3 | 64 | | 0.721966 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.179375 | | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.106572 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.170767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9253 Printed all single excitations greater than 0.183220 Printed all double excitations greater than 0.080190 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.6684 % Double Excitation Contribution : 19.3316 % ||T1||/||T2|| : 2.0428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 94 | | 0.230851 | | 1 2 | 2 1 | 95 | | 0.265641 | | 2 1 | 1 2 | 32 | | -0.607700 | | 2 1 | 2 2 | 33 | | 0.195816 | | 2 1 | 2 3 | 64 | | 0.460747 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.146509 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.090518 | | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.098602 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.185666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9042 Printed all single excitations greater than 0.179631 Printed all double excitations greater than 0.087935 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= 0.404278 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219644 5.976816 2 0.404475 11.006320 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= 0.404475 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219643 5.976802 2 0.404473 11.006271 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -124.101333926243399 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0461 % Double Excitation Contribution : 6.9539 % ||T1||/||T2|| : 3.6579 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.899069 | | 2 1 | 2 3 | 64 | | -0.289036 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.056164 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.100898 | | 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.055371 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.053027 | | 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.055371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.192921 Printed all double excitations greater than 0.052740 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.1082 % Double Excitation Contribution : 15.8918 % ||T1||/||T2|| : 2.3006 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 | | 0.407840 | | 2 1 | 1 3 | 63 | | 0.307007 | | 2 1 | 2 3 | 64 | | 0.724552 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.179378 | | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.105004 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.168588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9258 Printed all single excitations greater than 0.183421 Printed all double excitations greater than 0.079729 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.219643 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.220165 5.991002 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.220165 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.220164 5.990972 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -124.285642803419947 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1591 % Double Excitation Contribution : 6.8409 % ||T1||/||T2|| : 3.6902 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.899284 | | 2 1 | 2 3 | 64 | | -0.290051 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.055916 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.100594 | | 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.055150 | | 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.055150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.193038 Printed all double excitations greater than 0.052310 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 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= 0.416615 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1219001899 3.3170729039 2 0.3871713975 10.5354696532 3 0.4050666953 11.0224254769 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.383906780056009 @@ 2 2 -124.118635572474162 @@ 2 3 -124.100740274685293 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2512 % Double Excitation Contribution (+/-): 0.1187 % / 0.6301 % ||T1||/||T2|| : 11.5131 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.898762 | | 2 1 | 2 3 | 64 | | -0.405960 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.024176 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.025466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.199250 Printed all double excitations greater than 0.017306 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7462 % Double Excitation Contribution (+/-): 1.7404 % / 5.5134 % ||T1||/||T2|| : 3.5757 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 | | -0.837414 | | 2 1 | 2 2 | 33 | | 0.338621 | | 2 1 | 2 3 | 64 | | 0.211182 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | -0.080666 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.097022 | | 1 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | -0.059880 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | 0.086664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9421 Printed all single excitations greater than 0.192610 Printed all double excitations greater than 0.053866 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9543 % Double Excitation Contribution (+/-): 0.9071 % / 3.1385 % ||T1||/||T2|| : 4.8701 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.371417 | | 2 1 | 2 3 | 64 | | 0.867122 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.065336 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.084810 | | 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.048088 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.048353 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.068127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.195913 Printed all double excitations greater than 0.040228 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= 0.405067 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121917 3.317518 2 0.387313 10.539319 3 0.405192 11.025837 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= 0.405192 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121916 3.317516 2 0.387313 10.539331 3 0.405192 11.025823 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -124.100615404748140 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2522 % Double Excitation Contribution (+/-): 0.1184 % / 0.6294 % ||T1||/||T2|| : 11.5206 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.898746 | | 2 1 | 2 3 | 64 | | -0.406003 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.024172 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.025465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.199251 Printed all double excitations greater than 0.017295 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8658 % Double Excitation Contribution (+/-): 1.7050 % / 5.4291 % ||T1||/||T2|| : 3.6079 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 | | -0.837079 | | 2 1 | 2 2 | 33 | | 0.338436 | | 2 1 | 2 3 | 64 | | 0.214583 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | -0.079171 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.095469 | | 1 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | -0.059779 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | 0.085217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9421 Printed all single excitations greater than 0.192734 Printed all double excitations greater than 0.053420 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0064 % Double Excitation Contribution (+/-): 0.8873 % / 3.1063 % ||T1||/||T2|| : 4.9031 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.371369 | | 2 1 | 2 3 | 64 | | 0.866259 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.064315 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.083868 | | 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.047667 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.048135 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.067143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.195966 Printed all double excitations greater than 0.039968 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= 0.387313 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121942 3.318208 2 0.387523 10.545047 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= 0.387523 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121942 3.318206 2 0.387524 10.545067 Converged root to diff. -0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -124.118282882952940 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2540 % Double Excitation Contribution (+/-): 0.1181 % / 0.6279 % ||T1||/||T2|| : 11.5347 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.898729 | | 2 1 | 2 3 | 64 | | -0.406055 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.024154 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.025452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.199253 Printed all double excitations greater than 0.017274 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0398 % Double Excitation Contribution (+/-): 1.6544 % / 5.3058 % ||T1||/||T2|| : 3.6562 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 | | -0.836501 | | 2 1 | 2 2 | 33 | | 0.338193 | | 2 1 | 2 3 | 64 | | 0.219410 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | -0.076991 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.093214 | | 1 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | -0.059597 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | 0.083002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9420 Printed all single excitations greater than 0.192914 Printed all double excitations greater than 0.052764 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.121942 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.122261 3.326880 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.122261 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.122260 3.326877 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -124.383546486460517 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2768 % Double Excitation Contribution (+/-): 0.1135 % / 0.6097 % ||T1||/||T2|| : 11.7167 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.898419 | | 2 1 | 2 3 | 64 | | -0.406914 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.023934 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.025270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.199276 Printed all double excitations greater than 0.017008 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 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= 0.437837 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2195394261 5.9739716718 2 0.4041288588 10.9969056463 3 0.4234865963 11.5236564784 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.286267543940582 @@ 3 2 -124.101678111232388 @@ 3 3 -124.082320373749610 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9740 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0232 % Double Excitation Contribution : 6.9768 % ||T1||/||T2|| : 3.6515 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.899028 | | 3 1 | 2 3 | 64 | | -0.288839 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.053414 | | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.056236 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.100952 | | 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.055412 | | 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.055412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.192897 Printed all double excitations greater than 0.052827 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.7809 % Double Excitation Contribution : 16.2191 % ||T1||/||T2|| : 2.2728 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 | | 0.412683 | | 3 1 | 1 3 | 63 | | 0.305284 | | 3 1 | 2 3 | 64 | | 0.720033 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.179354 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.172521 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.107758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9249 Printed all single excitations greater than 0.183064 Printed all double excitations greater than 0.080546 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.6131 % Double Excitation Contribution : 19.3869 % ||T1||/||T2|| : 2.0391 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 110 | | 0.229766 | | 1 3 | 2 1 | 111 | | 0.264837 | | 3 1 | 1 2 | 32 | | -0.605528 | | 3 1 | 2 2 | 33 | | 0.195090 | | 3 1 | 2 3 | 64 | | 0.464051 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.146904 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.089997 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.186310 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | -0.099099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9040 Printed all single excitations greater than 0.179570 Printed all double excitations greater than 0.088061 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= 0.423487 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219584 5.975196 2 0.404279 11.001002 3 0.423625 11.527433 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= 0.423625 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219584 5.975186 2 0.404278 11.000967 3 0.423624 11.527401 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -124.082182771615820 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0332 % Double Excitation Contribution : 6.9668 % ||T1||/||T2|| : 3.6543 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.899046 | | 3 1 | 2 3 | 64 | | -0.288922 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.053247 | | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.056200 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.100926 | | 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.055397 | | 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.055397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.192907 Printed all double excitations greater than 0.052789 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.9240 % Double Excitation Contribution : 16.0760 % ||T1||/||T2|| : 2.2848 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 | | 0.410666 | | 3 1 | 1 3 | 63 | | 0.306062 | | 3 1 | 2 3 | 64 | | 0.721966 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.179375 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.170767 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.106572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9253 Printed all single excitations greater than 0.183220 Printed all double excitations greater than 0.080190 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.6684 % Double Excitation Contribution : 19.3316 % ||T1||/||T2|| : 2.0428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 110 | | 0.230851 | | 1 3 | 2 1 | 111 | | 0.265641 | | 3 1 | 1 2 | 32 | | -0.607700 | | 3 1 | 2 2 | 33 | | 0.195816 | | 3 1 | 2 3 | 64 | | 0.460747 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.146509 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.090518 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.185666 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | -0.098602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9042 Printed all single excitations greater than 0.179631 Printed all double excitations greater than 0.087935 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= 0.404278 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219644 5.976816 2 0.404475 11.006320 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= 0.404475 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219643 5.976802 2 0.404473 11.006271 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -124.101333926243555 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0461 % Double Excitation Contribution : 6.9539 % ||T1||/||T2|| : 3.6579 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.899069 | | 3 1 | 2 3 | 64 | | -0.289036 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.053027 | | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.056164 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.100898 | | 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.055371 | | 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.055371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.192921 Printed all double excitations greater than 0.052740 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.1082 % Double Excitation Contribution : 15.8918 % ||T1||/||T2|| : 2.3006 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 | | 0.407840 | | 3 1 | 1 3 | 63 | | 0.307007 | | 3 1 | 2 3 | 64 | | 0.724552 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.179378 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.168588 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.105004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9258 Printed all single excitations greater than 0.183421 Printed all double excitations greater than 0.079729 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.219643 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.220165 5.991002 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.220165 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.220164 5.990972 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -124.285642803419947 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1591 % Double Excitation Contribution : 6.8409 % ||T1||/||T2|| : 3.6902 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.899284 | | 3 1 | 2 3 | 64 | | -0.290051 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.055916 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.100594 | | 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.055150 | | 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.055150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.193038 Printed all double excitations greater than 0.052310 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 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= 0.416615 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1219001899 3.3170729039 2 0.3871713975 10.5354696532 3 0.4050666953 11.0224254769 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.383906780056009 @@ 3 2 -124.118635572474190 @@ 3 3 -124.100740274685492 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2512 % Double Excitation Contribution (+/-): 0.1187 % / 0.6301 % ||T1||/||T2|| : 11.5131 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.898762 | | 3 1 | 2 3 | 64 | | -0.405960 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.024176 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.025466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.199250 Printed all double excitations greater than 0.017306 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7462 % Double Excitation Contribution (+/-): 1.7404 % / 5.5134 % ||T1||/||T2|| : 3.5757 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 | | -0.837414 | | 3 1 | 2 2 | 33 | | 0.338621 | | 3 1 | 2 3 | 64 | | 0.211182 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | -0.059880 | | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.097022 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | 0.080666 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | 0.086664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9421 Printed all single excitations greater than 0.192610 Printed all double excitations greater than 0.053866 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9543 % Double Excitation Contribution (+/-): 0.9071 % / 3.1385 % ||T1||/||T2|| : 4.8701 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.371417 | | 3 1 | 2 3 | 64 | | 0.867122 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.084810 | | 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | 0.048088 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.048353 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.065336 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.068127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.195913 Printed all double excitations greater than 0.040228 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= 0.405067 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121917 3.317518 2 0.387313 10.539319 3 0.405192 11.025837 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= 0.405192 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121916 3.317516 2 0.387313 10.539331 3 0.405192 11.025823 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -124.100615404748325 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2522 % Double Excitation Contribution (+/-): 0.1184 % / 0.6294 % ||T1||/||T2|| : 11.5206 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.898746 | | 3 1 | 2 3 | 64 | | -0.406003 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.024172 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.025465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.199251 Printed all double excitations greater than 0.017295 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8658 % Double Excitation Contribution (+/-): 1.7050 % / 5.4291 % ||T1||/||T2|| : 3.6079 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 | | -0.837079 | | 3 1 | 2 2 | 33 | | 0.338436 | | 3 1 | 2 3 | 64 | | 0.214583 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | -0.059779 | | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.095469 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | 0.079171 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | 0.085217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9421 Printed all single excitations greater than 0.192734 Printed all double excitations greater than 0.053420 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0064 % Double Excitation Contribution (+/-): 0.8873 % / 3.1063 % ||T1||/||T2|| : 4.9031 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.371369 | | 3 1 | 2 3 | 64 | | 0.866259 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.083868 | | 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | 0.047667 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.048135 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.064315 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.067143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.195966 Printed all double excitations greater than 0.039968 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= 0.387313 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121942 3.318208 2 0.387523 10.545047 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= 0.387523 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121942 3.318206 2 0.387524 10.545067 Converged root to diff. -0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -124.118282882952968 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2540 % Double Excitation Contribution (+/-): 0.1181 % / 0.6279 % ||T1||/||T2|| : 11.5347 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.898729 | | 3 1 | 2 3 | 64 | | -0.406055 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.024154 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.025452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.199253 Printed all double excitations greater than 0.017274 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0398 % Double Excitation Contribution (+/-): 1.6544 % / 5.3058 % ||T1||/||T2|| : 3.6562 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 | | -0.836501 | | 3 1 | 2 2 | 33 | | 0.338193 | | 3 1 | 2 3 | 64 | | 0.219410 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | -0.059597 | | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.093214 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | 0.076991 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | 0.083002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9420 Printed all single excitations greater than 0.192914 Printed all double excitations greater than 0.052764 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.121942 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.122261 3.326880 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.122261 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.122260 3.326877 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -124.383546486460517 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2768 % Double Excitation Contribution (+/-): 0.1135 % / 0.6097 % ||T1||/||T2|| : 11.7167 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.898419 | | 3 1 | 2 3 | 64 | | -0.406914 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.023934 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.025270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.199276 Printed all double excitations greater than 0.017008 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 51976 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= 0.416274 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3146905107 8.5631643938 2 0.3194990311 8.6940108904 3 0.3800048503 10.3404579844 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.191116459304524 @@ 4 2 -124.186307938885676 @@ 4 3 -124.125802119656470 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.4108 % Double Excitation Contribution : 18.5892 % ||T1||/||T2|| : 2.0927 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.592577 | | 2 3 | 2 1 | 81 | | -0.217617 | | 3 2 | 1 1 | 49 | | 0.592577 | | 3 2 | 2 1 | 50 | | -0.217617 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.190002 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.095701 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.089612 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.089612 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.095701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9314 Printed all single excitations greater than 0.180456 Printed all double excitations greater than 0.086230 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.4506 % Double Excitation Contribution : 13.5494 % ||T1||/||T2|| : 2.5259 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.612151 | | 2 3 | 2 1 | 81 | | -0.223318 | | 3 2 | 1 1 | 49 | | -0.612151 | | 3 2 | 2 1 | 50 | | 0.223318 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.074527 | | 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | -0.074527 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.090750 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.090750 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.090750 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.090750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9451 Printed all single excitations greater than 0.185958 Printed all double excitations greater than 0.073619 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.4401 % Double Excitation Contribution : 86.5599 % ||T1||/||T2|| : 0.3940 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.150153 | | 3 2 | 1 1 | 49 | | -0.150153 | | 4 1 | 1 3 | 33 | | 0.269041 | | 4 1 | 2 3 | 34 | | -0.088196 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.774055 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.323974 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.323974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.073322 Printed all double excitations greater than 0.186075 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= 0.380005 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315035 8.572550 2 0.319811 8.702492 3 0.380629 10.357449 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= 0.380629 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315031 8.572428 2 0.319802 8.702258 3 0.380619 10.357161 Converged root to diff. 0.000011 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -124.125188291048502 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.6177 % Double Excitation Contribution : 18.3823 % ||T1||/||T2|| : 2.1071 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.593406 | | 2 3 | 2 1 | 81 | | -0.217707 | | 3 2 | 1 1 | 49 | | 0.593406 | | 3 2 | 2 1 | 50 | | -0.217707 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.188907 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.094792 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.088689 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.088689 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.094792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9319 Printed all single excitations greater than 0.180685 Printed all double excitations greater than 0.085749 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.6193 % Double Excitation Contribution : 13.3807 % ||T1||/||T2|| : 2.5443 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.612813 | | 2 3 | 2 1 | 81 | | -0.223342 | | 3 2 | 1 1 | 49 | | -0.612813 | | 3 2 | 2 1 | 50 | | 0.223342 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.074099 | | 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | -0.074099 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.089730 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.089730 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.089730 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.089730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9455 Printed all single excitations greater than 0.186139 Printed all double excitations greater than 0.073159 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.4957 % Double Excitation Contribution : 86.5043 % ||T1||/||T2|| : 0.3950 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.150020 | | 3 2 | 1 1 | 49 | | -0.150020 | | 4 1 | 1 3 | 33 | | 0.270215 | | 4 1 | 2 3 | 34 | | -0.088416 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.773870 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.324102 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.324102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.073473 Printed all double excitations greater than 0.186015 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= 0.319802 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315566 8.586981 2 0.320292 8.715602 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= 0.320292 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315563 8.586895 2 0.320290 8.715524 Converged root to diff. 0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.185517336159961 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.9405 % Double Excitation Contribution : 18.0595 % ||T1||/||T2|| : 2.1301 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.594711 | | 2 3 | 2 1 | 81 | | -0.217832 | | 3 2 | 1 1 | 49 | | 0.594711 | | 3 2 | 2 1 | 50 | | -0.217832 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.187150 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.093378 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.087251 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.087251 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.093378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9327 Printed all single excitations greater than 0.181042 Printed all double excitations greater than 0.084993 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.8884 % Double Excitation Contribution : 13.1116 % ||T1||/||T2|| : 2.5743 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.613877 | | 2 3 | 2 1 | 81 | | -0.223362 | | 3 2 | 1 1 | 49 | | -0.613877 | | 3 2 | 2 1 | 50 | | 0.223362 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.073419 | | 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | -0.073419 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.088113 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.088113 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.088113 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.088113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9462 Printed all single excitations greater than 0.186428 Printed all double excitations greater than 0.072420 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.315563 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315603 8.587981 Converged root to diff. -0.000040 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.190204454746265 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.9580 % Double Excitation Contribution : 18.0420 % ||T1||/||T2|| : 2.1313 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.594777 | | 2 3 | 2 1 | 81 | | -0.217849 | | 3 2 | 1 1 | 49 | | 0.594777 | | 3 2 | 2 1 | 50 | | -0.217849 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.187112 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.093279 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.087152 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.087152 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.093279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9328 Printed all single excitations greater than 0.181061 Printed all double excitations greater than 0.084952 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 103842 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= 0.403690 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3130477833 8.5184635076 2 0.3134505689 8.5294238604 3 0.3557099099 9.6793590249 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.192759186696065 @@ 4 2 -124.192356401129331 @@ 4 3 -124.150097060127038 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2077 % Double Excitation Contribution (+/-): 1.2844 % / 3.5079 % ||T1||/||T2|| : 4.4572 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.640821 | | 2 3 | 2 1 | 81 | | -0.232161 | | 3 2 | 1 1 | 49 | | 0.640821 | | 3 2 | 2 1 | 50 | | -0.232161 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.045967 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.045967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.195149 Printed all double excitations greater than 0.043783 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4567 % Double Excitation Contribution (+/-): 1.4618 % / 7.0815 % ||T1||/||T2|| : 3.2719 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.629658 | | 2 3 | 2 1 | 81 | | -0.229185 | | 3 2 | 1 1 | 49 | | -0.629658 | | 3 2 | 2 1 | 50 | | 0.229185 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.152103 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.068940 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.068940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.191266 Printed all double excitations greater than 0.058458 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.9773 % Double Excitation Contribution (+/-): 3.5747 % / 61.4480 % ||T1||/||T2|| : 0.7334 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.389735 | | 2 3 | 2 1 | 81 | | -0.138472 | | 3 2 | 1 1 | 49 | | -0.389735 | | 3 2 | 2 1 | 50 | | 0.138472 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.626475 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.278791 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.278791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9434 Printed all single excitations greater than 0.118283 Printed all double excitations greater than 0.161273 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= 0.355710 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.313375 8.527360 2 0.313906 8.541826 3 0.356778 9.708436 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= 0.356778 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.313384 8.527615 2 0.313912 8.541980 3 0.356757 9.707859 Converged root to diff. 0.000021 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -124.149049688225418 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2902 % Double Excitation Contribution (+/-): 1.2648 % / 3.4451 % ||T1||/||T2|| : 4.4980 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.641183 | | 2 3 | 2 1 | 81 | | -0.232020 | | 3 2 | 1 1 | 49 | | 0.641183 | | 3 2 | 2 1 | 50 | | -0.232020 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.045223 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.045223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.195233 Printed all double excitations greater than 0.043404 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6548 % Double Excitation Contribution (+/-): 1.4343 % / 6.9109 % ||T1||/||T2|| : 3.3141 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.630424 | | 2 3 | 2 1 | 81 | | -0.229191 | | 3 2 | 1 1 | 49 | | -0.630424 | | 3 2 | 2 1 | 50 | | 0.229191 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.149545 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.067831 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.067831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.191473 Printed all double excitations greater than 0.057776 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.5496 % Double Excitation Contribution (+/-): 3.5351 % / 61.9153 % ||T1||/||T2|| : 0.7265 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.387442 | | 2 3 | 2 1 | 81 | | -0.137295 | | 3 2 | 1 1 | 49 | | -0.387442 | | 3 2 | 2 1 | 50 | | 0.137295 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.629506 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.280311 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.280311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9441 Printed all single excitations greater than 0.117558 Printed all double excitations greater than 0.161803 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= 0.313912 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.313643 8.534647 2 0.314274 8.551836 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= 0.314274 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.313646 8.534731 2 0.314268 8.551679 Converged root to diff. 0.000006 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.191538544688925 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3577 % Double Excitation Contribution (+/-): 1.2491 % / 3.3932 % ||T1||/||T2|| : 4.5322 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.641484 | | 2 3 | 2 1 | 81 | | -0.231889 | | 3 2 | 1 1 | 49 | | 0.641484 | | 3 2 | 2 1 | 50 | | -0.231889 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.044619 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.044619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.195303 Printed all double excitations greater than 0.043092 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8203 % Double Excitation Contribution (+/-): 1.4128 % / 6.7669 % ||T1||/||T2|| : 3.3504 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.631081 | | 2 3 | 2 1 | 81 | | -0.229150 | | 3 2 | 1 1 | 49 | | -0.631081 | | 3 2 | 2 1 | 50 | | 0.229150 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.147326 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.066868 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.066868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.191646 Printed all double excitations greater than 0.057200 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.313646 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.313640 8.534586 Converged root to diff. 0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.192166696166282 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3577 % Double Excitation Contribution (+/-): 1.2491 % / 3.3932 % ||T1||/||T2|| : 4.5322 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.641484 | | 2 3 | 2 1 | 81 | | -0.231889 | | 3 2 | 1 1 | 49 | | 0.641484 | | 3 2 | 2 1 | 50 | | -0.231889 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.044619 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.044619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.195303 Printed all double excitations greater than 0.043092 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -124.1183543609 Total MP2 energy: -124.4806369148 Total CC2 energy: -124.4891566857 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3086773 | 8.39954 | 67746.843 | 92.17 | | ^1A1 | 2 | 0.3153777 | 8.58186 | 69217.407 | 91.18 | | ^1A1 | 3 | 0.3584773 | 9.75466 | 78676.663 | 94.89 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2868318 | 7.80509 | 62952.310 | 99.13 | | ^3A1 | 2 | 0.2965488 | 8.06950 | 65084.945 | 97.35 | | ^3A1 | 3 | 0.3039452 | 8.27077 | 66708.258 | 97.04 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2192604 | 5.96638 | 48122.094 | 96.36 | | ^1B1 | 2 | 0.4116228 | 11.20083 | 90340.769 | 95.93 | | ^1B1 | 3 | 0.4275243 | 11.63353 | 93830.737 | 92.50 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1136153 | 3.09163 | 24935.681 | 99.62 | | ^3B1 | 2 | 0.3883428 | 10.56735 | 85231.399 | 97.86 | | ^3B1 | 3 | 0.4098806 | 11.15342 | 89958.389 | 98.61 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2192604 | 5.96638 | 48122.094 | 96.36 | | ^1B2 | 2 | 0.4116228 | 11.20083 | 90340.769 | 95.93 | | ^1B2 | 3 | 0.4275243 | 11.63353 | 93830.737 | 92.50 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1136153 | 3.09163 | 24935.681 | 99.62 | | ^3B2 | 2 | 0.3883428 | 10.56735 | 85231.399 | 97.86 | | ^3B2 | 3 | 0.4098806 | 11.15342 | 89958.389 | 98.61 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3086772 | 8.39954 | 67746.824 | 90.74 | | ^1A2 | 2 | 0.3098941 | 8.43265 | 68013.882 | 91.35 | | ^1A2 | 3 | 0.5315178 | 14.46333 | 116654.666 | 91.24 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3039456 | 8.27078 | 66708.345 | 97.04 | | ^3A2 | 2 | 0.3094885 | 8.42161 | 67924.868 | 96.79 | | ^3A2 | 3 | 0.5320470 | 14.47773 | 116770.807 | 97.74 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1804793554 2 ^1A1 -124.1737789725 3 ^1A1 -124.1306794282 1 ^3A1 -124.2023248519 2 ^3A1 -124.1926078539 3 ^3A1 -124.1852114956 1 ^1B1 -124.2698962902 2 ^1B1 -124.0775338508 3 ^1B1 -124.0616323851 1 ^3B1 -124.3755413605 2 ^3B1 -124.1008138554 3 ^3B1 -124.0792761034 1 ^1B2 -124.2698962902 2 ^1B2 -124.0775338508 3 ^1B2 -124.0616323851 1 ^3B2 -124.3755413605 2 ^3B2 -124.1008138554 3 ^3B2 -124.0792761034 1 ^1A2 -124.1804794389 2 ^1A2 -124.1792626328 3 ^1A2 -123.9576389138 1 ^3A2 -124.1852110979 2 ^3A2 -124.1796682117 3 ^3A2 -123.9571097352 Total SCF energy: -124.1183543609 Total RSTAR energy: -124.4891566857 Total CCSD energy: -124.4890809415 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3291745 | 8.95729 | 72245.454 | 90.59 | | ^1A1 | 2 | 0.3417815 | 9.30035 | 75012.360 | 94.00 | | ^1A1 | 3 | 0.3717146 | 10.11487 | 81581.931 | 90.26 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2939883 | 7.99983 | 64522.984 | 99.01 | | ^3A1 | 2 | 0.3136496 | 8.53484 | 68838.129 | 97.67 | | ^3A1 | 3 | 0.3245372 | 8.83111 | 71227.680 | 97.55 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2218808 | 6.03768 | 48697.206 | 94.24 | | ^1B1 | 2 | 0.4151800 | 11.29762 | 91121.468 | 91.85 | | ^1B1 | 3 | 0.4378374 | 11.91416 | 96094.194 | 89.90 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1207989 | 3.28711 | 26512.305 | 99.44 | | ^3B1 | 2 | 0.3984116 | 10.84133 | 87441.237 | 97.83 | | ^3B1 | 3 | 0.4166150 | 11.33667 | 91436.413 | 98.08 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2218808 | 6.03768 | 48697.206 | 94.24 | | ^1B2 | 2 | 0.4151800 | 11.29762 | 91121.468 | 91.85 | | ^1B2 | 3 | 0.4378374 | 11.91416 | 96094.194 | 89.90 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1207989 | 3.28711 | 26512.305 | 99.44 | | ^3B2 | 2 | 0.3984116 | 10.84133 | 87441.237 | 97.83 | | ^3B2 | 3 | 0.4166150 | 11.33667 | 91436.413 | 98.08 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3291756 | 8.95732 | 72245.703 | 88.86 | | ^1A2 | 2 | 0.3333994 | 9.07226 | 73172.714 | 92.88 | | ^1A2 | 3 | 0.4162744 | 11.32740 | 91361.665 | 17.68 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3245396 | 8.83117 | 71228.215 | 97.55 | | ^3A2 | 2 | 0.3279923 | 8.92512 | 71985.981 | 95.96 | | ^3A2 | 3 | 0.4036898 | 10.98496 | 88599.673 | 19.90 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1599064283 2 ^1A1 -124.1472994791 3 ^1A1 -124.1173663079 1 ^3A1 -124.1950925922 2 ^3A1 -124.1754313464 3 ^3A1 -124.1645437475 1 ^1B1 -124.2672001442 2 ^1B1 -124.0739009803 3 ^1B1 -124.0512435750 1 ^3B1 -124.3682819923 2 ^3B1 -124.0906693486 3 ^3B1 -124.0724659879 1 ^1B2 -124.2672001442 2 ^1B2 -124.0739009803 3 ^1B2 -124.0512435750 1 ^3B2 -124.3682819923 2 ^3B2 -124.0906693486 3 ^3B2 -124.0724659879 1 ^1A2 -124.1599052962 2 ^1A2 -124.1556815243 3 ^1A2 -124.0728065620 1 ^3A2 -124.1645413121 2 ^3A2 -124.1610886769 3 ^3A2 -124.0853911259 Total SCF energy: -124.1183543609 Total RSTAR energy: -124.4890809415 Total CC3 energy: -124.5058069700 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3156075 | 8.58812 | 69267.837 | 84.91 | | ^1A1 | 2 | 0.3267563 | 8.89149 | 71714.722 | 88.92 | | ^1A1 | 3 | 0.3613715 | 9.83342 | 79311.871 | 85.97 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2882596 | 7.84394 | 63265.676 | 98.60 | | ^3A1 | 2 | 0.3049750 | 8.29879 | 66934.265 | 95.64 | | ^3A1 | 3 | 0.3136346 | 8.53443 | 68834.839 | 95.36 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2201642 | 5.99097 | 48320.449 | 93.16 | | ^1B1 | 2 | 0.4044730 | 11.00627 | 88771.571 | 84.11 | | ^1B1 | 3 | 0.4236242 | 11.52740 | 92974.764 | 80.67 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1222605 | 3.32688 | 26833.074 | 99.28 | | ^3B1 | 2 | 0.3875241 | 10.54507 | 85051.705 | 93.04 | | ^3B1 | 3 | 0.4051916 | 11.02582 | 88929.269 | 96.01 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2201642 | 5.99097 | 48320.449 | 93.16 | | ^1B2 | 2 | 0.4044730 | 11.00627 | 88771.571 | 84.11 | | ^1B2 | 3 | 0.4236242 | 11.52740 | 92974.764 | 80.67 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1222605 | 3.32688 | 26833.074 | 99.28 | | ^3B2 | 2 | 0.3875241 | 10.54507 | 85051.705 | 93.04 | | ^3B2 | 3 | 0.4051916 | 11.02582 | 88929.269 | 96.01 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3156025 | 8.58798 | 69266.745 | 81.96 | | ^1A2 | 2 | 0.3202896 | 8.71552 | 70295.449 | 86.89 | | ^1A2 | 3 | 0.3806187 | 10.35716 | 83536.143 | 13.50 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3136403 | 8.53459 | 68836.083 | 95.36 | | ^3A2 | 2 | 0.3142684 | 8.55168 | 68973.946 | 91.82 | | ^3A2 | 3 | 0.3567573 | 9.70786 | 78299.172 | 34.55 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1901994798 2 ^1A1 -124.1790506521 3 ^1A1 -124.1444354932 1 ^3A1 -124.2175473370 2 ^3A1 -124.2008320148 3 ^3A1 -124.1921723630 1 ^1B1 -124.2856428034 2 ^1B1 -124.1013339262 3 ^1B1 -124.0821827716 1 ^3B1 -124.3835464865 2 ^3B1 -124.1182828830 3 ^3B1 -124.1006154047 1 ^1B2 -124.2856428034 2 ^1B2 -124.1013339262 3 ^1B2 -124.0821827716 1 ^3B2 -124.3835464865 2 ^3B2 -124.1182828830 3 ^3B2 -124.1006154047 1 ^1A2 -124.1902044547 2 ^1A2 -124.1855173362 3 ^1A2 -124.1251882910 1 ^3A2 -124.1921666962 2 ^3A2 -124.1915385447 3 ^3A2 -124.1490496882 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 57920.512 14551.518 Date and time (Linux) : Wed Jan 22 17:31:12 2020 Host name : nazare089.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 16 hours 5 minutes 28 seconds Total wall time used in DALTON: 4 hours 2 minutes 34 seconds Date and time (Linux) : Wed Jan 22 17:31:12 2020 Host name : nazare089.cluster