************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Jan 22 09:55:58 2020 Host name : nazare070.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/BF/QZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=5.0 Atoms=1 B 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 3.000 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 5.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 5 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" Atomic type no. 2 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 1.10064771 Isotope 1 5 : 0.00000000 0.00000000 -1.89935229 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 -1.8993522931 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.1006477069 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 : 1.587532 0.000000 Max interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F B 1.587532 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 17.566650 0.000000 1.000000 0.000000 IC 17.566650 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 28769.23 MHz ( 0.959638 cm-1) @ Nuclear repulsion energy : 15.000000000000 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 0.40906790 1.03974682 3.46822206 Time used in DERHAM is 0.12 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% ) HERMIT - Megabytes written: 133.668 Time used in TWOINT is 4.27 seconds Total CPU time used in HERMIT: 4.58 seconds Total wall time used in HERMIT: 1.16 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -26.383522 -7.697255 -1.662777 -0.796894 -0.423548 -0.221104 Huckel EWMO eigenvalues for symmetry : 2 -0.749109 -0.290791 Huckel EWMO eigenvalues for symmetry : 3 -0.749109 -0.290791 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 09:55:59 2020 Host name : nazare070.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 140 | 60 32 32 16 @ Number of basis functions 140 | 60 32 32 16 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 1.12 seconds WALL time used in FORMSUP is 0.54 seconds @ 1 -123.989965042 1.65D+00 -1.24D+02 5 1 1 0 Virial theorem: -V/T = 1.990614 @ MULPOP B 0.61; F -0.61; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -124.086344373 6.37D-01 -9.64D-02 5 1 1 0 Virial theorem: -V/T = 2.011141 @ MULPOP B 0.39; F -0.39; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -124.102255599 1.96D-01 -1.59D-02 5 1 1 0 Virial theorem: -V/T = 2.000895 @ MULPOP B 0.44; F -0.44; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -124.104834892 5.28D-02 -2.58D-03 5 1 1 0 Virial theorem: -V/T = 2.003211 @ MULPOP B 0.42; F -0.42; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -124.105370784 2.10D-02 -5.36D-04 5 1 1 0 Virial theorem: -V/T = 2.003128 @ MULPOP B 0.42; F -0.42; 5 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 6 -124.105476175 4.51D-03 -1.05D-04 5 1 1 0 Virial theorem: -V/T = 2.003113 @ MULPOP B 0.42; F -0.42; ----------------------------------------------------------------------------- @ 7 -124.105480095 6.02D-04 -3.92D-06 5 1 1 0 Virial theorem: -V/T = 2.003129 @ MULPOP B 0.42; F -0.42; ----------------------------------------------------------------------------- @ 8 -124.105480161 7.35D-05 -6.59D-08 5 1 1 0 Virial theorem: -V/T = 2.003128 @ MULPOP B 0.42; F -0.42; ----------------------------------------------------------------------------- @ 9 -124.105480162 6.90D-06 -7.48D-10 5 1 1 0 Virial theorem: -V/T = 2.003128 @ MULPOP B 0.42; F -0.42; ----------------------------------------------------------------------------- @ 10 -124.105480162 1.28D-06 -4.89D-12 5 1 1 0 Virial theorem: -V/T = 2.003128 @ MULPOP B 0.42; F -0.42; ----------------------------------------------------------------------------- @ 11 -124.105480162 3.73D-07 -1.99D-13 5 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -124.105480161820 3.73D-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 -26.29347409 -7.78170766 -1.55433124 -0.72256689 -0.44708355 0.11967170 0.12945713 0.31679728 0.36379882 0.41807351 0.48809869 0.63510653 0.72027303 1.06154769 1.06386064 1.13334548 1.17023167 1.24715469 1.52829747 1.78899171 1.79692241 2.14280517 2.29949855 2.38464128 2.50554501 2 B1 -0.63686110 0.04180919 0.20305784 0.42720228 0.64725976 0.73470110 1.09165314 1.19544293 1.37403861 1.50607073 2.19817731 2.38099231 2.42771445 3.35570894 3.76676495 3.89528434 4.01672044 4.06181623 4.59267102 4.92509772 5.33674977 3 B2 -0.63686110 0.04180919 0.20305784 0.42720228 0.64725976 0.73470110 1.09165314 1.19544293 1.37403861 1.50607073 2.19817731 2.38099231 2.42771445 3.35570894 3.76676495 3.89528434 4.01672044 4.06181623 4.59267102 4.92509772 5.33674977 4 A2 0.36379882 1.06386064 1.17023167 1.79692241 2.38464128 3.35811881 3.40111597 3.92996381 4.90613152 5.01991869 5.47727684 11.98487595 12.03448143 15.01021299 15.39381041 31.44705001 E(LUMO) : 0.04180919 au (symmetry 3) - E(HOMO) : -0.44708355 au (symmetry 1) ------------------------------------------ gap : 0.48889275 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.413 0.865 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -124.105480161820 @ Nuclear repulsion: 15.000000000000 @ Electronic energy: -139.105480161820 @ Final gradient norm: 0.000000372650 Date and time (Linux) : Wed Jan 22 09:56:00 2020 Host name : nazare070.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 0.9986 -0.0057 0.0030 -0.0041 0.1493 -0.0523 2 B :s 0.0000 -0.0080 0.1053 -0.5241 -0.8352 0.9199 -0.5091 3 B :s -0.0000 -0.0092 -0.0010 -0.0678 0.0386 4.4848 -1.5178 4 B :s 0.0000 0.0180 -0.0240 0.1497 -0.0942 -4.9374 2.1014 5 B :s 0.0000 0.0023 -0.0159 0.1498 -0.0954 -8.2078 2.0299 6 B :pz 0.0001 0.0330 0.0992 -0.2338 0.4783 -0.2530 -0.2575 7 B :pz -0.0001 -0.0186 -0.0010 -0.0183 -0.0138 -0.1204 -0.6311 8 B :pz 0.0003 -0.0207 -0.0436 0.1337 -0.0312 0.7917 3.0426 9 B :pz -0.0000 -0.0082 -0.0203 0.0694 -0.0784 -0.2556 -1.5545 10 B :dxx -0.0000 0.0010 -0.0012 0.0041 -0.0035 -0.1907 0.0631 11 B :dyy -0.0000 0.0010 -0.0012 0.0041 -0.0035 -0.1907 0.0631 12 B :dzz 0.0000 0.0011 0.0045 -0.0027 0.0025 -0.1964 0.0734 13 B :dxx 0.0000 -0.0032 -0.0037 -0.0100 0.0088 1.5072 -0.5203 14 B :dyy 0.0000 -0.0032 -0.0037 -0.0100 0.0088 1.5072 -0.5203 15 B :dzz -0.0002 -0.0047 0.0016 -0.0393 0.0325 1.5543 -0.5345 16 B :dxx -0.0000 -0.0005 -0.0033 -0.0108 0.0095 1.5459 -0.4735 17 B :dyy -0.0000 -0.0005 -0.0033 -0.0108 0.0095 1.5459 -0.4735 18 B :dzz 0.0000 -0.0007 0.0012 -0.0038 0.0195 1.7223 -0.3605 19 B :fxxz -0.0000 0.0009 -0.0002 0.0001 -0.0002 -0.0014 -0.0149 20 B :fyyz -0.0000 0.0009 -0.0002 0.0001 -0.0002 -0.0014 -0.0149 21 B :fzzz -0.0000 0.0008 0.0017 -0.0023 0.0009 -0.0026 -0.0149 22 B :fxxz -0.0000 0.0008 0.0007 -0.0061 -0.0022 -0.0682 -0.3018 23 B :fyyz -0.0000 0.0008 0.0007 -0.0061 -0.0022 -0.0682 -0.3018 24 B :fzzz -0.0001 0.0005 0.0028 -0.0087 -0.0013 -0.0365 -0.2895 25 B :g500 -0.0000 0.0002 0.0000 0.0005 -0.0006 -0.0621 0.0212 26 B :g500 -0.0000 0.0003 0.0001 0.0010 -0.0011 -0.1243 0.0425 27 B :g500 0.0000 0.0005 0.0002 0.0018 -0.0013 -0.1276 0.0451 28 B :g500 -0.0000 0.0002 0.0000 0.0005 -0.0006 -0.0621 0.0212 29 B :g500 0.0000 0.0005 0.0002 0.0018 -0.0013 -0.1276 0.0451 30 B :g500 0.0000 0.0002 0.0007 0.0011 -0.0007 -0.0633 0.0240 31 F :s 1.0017 0.0001 -0.0080 0.0001 0.0002 0.0031 0.0097 32 F :s 0.0066 0.0008 0.9338 0.1733 0.0567 0.1093 0.1912 33 F :s -0.0000 -0.0003 0.0062 0.0115 -0.0035 -0.0195 -0.0733 34 F :s -0.0023 0.0001 -0.0053 -0.0038 0.0062 0.0985 0.0251 35 F :s -0.0029 0.0024 -0.0094 0.0329 0.0286 -0.3001 0.3584 36 F :pz -0.0043 -0.0012 -0.0445 0.7877 -0.3612 0.0191 -0.1561 37 F :pz 0.0023 0.0015 0.0033 -0.0036 0.0021 0.0388 0.0519 38 F :pz 0.0020 -0.0042 -0.0179 -0.0198 0.0042 -0.1992 -0.2281 39 F :pz 0.0010 -0.0004 0.0055 0.0072 -0.0322 0.3218 0.1474 46 F :dxx 0.0002 -0.0003 0.0042 0.0066 -0.0030 0.0065 -0.0534 47 F :dyy 0.0002 -0.0003 0.0042 0.0066 -0.0030 0.0065 -0.0534 48 F :dzz 0.0003 0.0007 0.0094 -0.0084 0.0023 -0.0166 -0.0493 52 F :fxxz -0.0001 0.0005 0.0015 0.0017 -0.0007 0.0218 0.0204 53 F :fyyz -0.0001 0.0005 0.0015 0.0017 -0.0007 0.0218 0.0204 54 F :fzzz -0.0001 0.0003 0.0004 0.0044 -0.0018 0.0223 0.0230 Orbital 8 9 10 11 12 13 14 1 B :s -0.0432 0.0000 0.1426 0.3036 0.0310 -0.0212 -0.2877 2 B :s -0.4419 0.0000 0.2429 0.8411 0.1003 -0.3016 -1.6496 3 B :s -1.3766 0.0000 5.6020 9.7712 0.6378 -1.3286 -10.0003 4 B :s 1.4793 -0.0000 -11.1389 -14.0061 -0.8315 4.7453 22.1788 5 B :s 2.4218 -0.0000 -3.3885 -10.0860 -0.9448 -1.8107 2.8535 6 B :pz -0.6776 0.0000 -0.4078 0.2367 1.0400 -0.8750 -0.1586 7 B :pz 0.9286 0.0000 0.6337 -0.4107 2.6840 -1.2147 -1.1841 8 B :pz -4.4328 0.0000 -4.4156 2.8042 -11.3528 6.7863 8.4911 9 B :pz 1.6515 -0.0000 0.4319 -0.0185 0.6916 -1.1297 0.0853 10 B :dxx 0.0359 -0.1305 -0.2053 -0.4300 0.0110 0.1251 0.4251 11 B :dyy 0.0359 0.1305 -0.2053 -0.4300 0.0110 0.1251 0.4251 12 B :dzz 0.0879 -0.0000 -0.2384 -0.4037 -0.1715 -0.1672 0.2976 13 B :dxx -0.3678 0.7465 1.7458 3.3656 -0.0583 -0.9274 -3.4489 14 B :dyy -0.3678 -0.7465 1.7458 3.3656 -0.0583 -0.9274 -3.4489 15 B :dzz -0.5804 0.0000 1.8945 3.2360 1.1229 0.8757 -2.7285 16 B :dxx -0.6365 -0.6621 1.5281 2.6738 0.3723 0.3607 -1.4132 17 B :dyy -0.6365 0.6621 1.5281 2.6738 0.3723 0.3607 -1.4132 18 B :dzz -0.2040 0.0000 -0.1384 3.8176 -0.5204 0.0056 0.4772 19 B :fxxz 0.0209 0.0003 -0.0007 0.0012 0.0525 -0.0183 -0.0047 20 B :fyyz 0.0209 -0.0003 -0.0007 0.0012 0.0525 -0.0183 -0.0047 21 B :fzzz 0.0252 0.0000 0.0081 -0.0069 0.0584 -0.0202 -0.0148 22 B :fxxz 0.4128 -0.0054 0.3365 -0.2070 1.1825 -0.5929 -0.5011 23 B :fyyz 0.4128 0.0054 0.3365 -0.2070 1.1825 -0.5929 -0.5011 24 B :fzzz 0.4592 0.0000 0.1186 -0.0744 1.2541 -0.3990 -0.2482 25 B :g500 0.0102 -0.0626 -0.0649 -0.1421 0.0124 0.0552 0.1424 26 B :g500 0.0205 -0.0000 -0.1299 -0.2842 0.0248 0.1105 0.2847 27 B :g500 0.0401 -0.0624 -0.1457 -0.2705 -0.0691 -0.0305 0.2369 28 B :g500 0.0102 0.0626 -0.0649 -0.1421 0.0124 0.0552 0.1424 29 B :g500 0.0401 0.0624 -0.1457 -0.2705 -0.0691 -0.0305 0.2369 30 B :g500 0.0341 -0.0000 -0.0987 -0.1193 -0.0705 -0.0690 0.1108 31 F :s -0.0100 0.0000 0.0125 -0.0186 0.0189 0.0383 -0.1242 32 F :s 0.0910 -0.0000 0.2715 -0.2009 0.0713 0.0598 -0.1333 33 F :s 0.1000 -0.0000 -0.1593 0.2117 -0.2600 -0.3896 1.6188 34 F :s 0.0264 0.0000 -0.6324 0.5648 -0.2665 0.3154 2.3753 35 F :s -0.5136 -0.0000 4.7539 -4.1222 2.2859 -0.5519 -16.3603 36 F :pz -0.4074 0.0000 -0.1096 -0.0121 -0.0229 -0.4408 -0.0261 37 F :pz -0.1188 -0.0000 -0.0002 0.0252 0.0148 0.3875 0.0041 38 F :pz 0.4782 0.0000 0.1912 -0.2073 -0.2023 -1.9065 -0.1079 39 F :pz -0.3198 0.0000 -1.9914 1.1954 0.5475 2.6056 3.8085 40 F :dxx 0.0041 -0.0006 -0.0024 0.0056 -0.0096 -0.0149 0.0466 41 F :dyy 0.0041 0.0006 -0.0024 0.0056 -0.0096 -0.0149 0.0466 42 F :dzz 0.0039 0.0000 -0.0058 0.0073 -0.0014 -0.0116 0.0512 43 F :dxx 0.0086 -0.0012 -0.0128 0.0191 -0.0166 -0.0228 0.1204 44 F :dyy 0.0086 0.0012 -0.0128 0.0191 -0.0166 -0.0228 0.1204 45 F :dzz 0.0029 -0.0000 -0.0125 0.0079 -0.0274 -0.0368 0.1155 46 F :dxx 0.0796 -0.0035 -0.2596 0.2813 -0.2055 -0.1644 1.5925 47 F :dyy 0.0796 0.0035 -0.2596 0.2813 -0.2055 -0.1644 1.5925 48 F :dzz 0.0427 -0.0000 -0.1015 0.1596 -0.2840 -0.3521 1.3819 49 F :fxxz -0.0013 -0.0001 -0.0053 0.0038 0.0043 0.0118 0.0021 50 F :fyyz -0.0013 0.0001 -0.0053 0.0038 0.0043 0.0118 0.0021 51 F :fzzz -0.0013 -0.0000 -0.0032 0.0022 0.0047 0.0108 0.0005 52 F :fxxz -0.0481 0.0013 -0.0197 0.0221 0.0392 0.2005 0.0012 53 F :fyyz -0.0481 -0.0013 -0.0197 0.0221 0.0392 0.2005 0.0012 54 F :fzzz -0.0475 -0.0000 -0.0365 0.0305 0.0280 0.2071 0.0203 55 F :g500 0.0010 -0.0002 -0.0005 0.0015 -0.0043 -0.0061 0.0155 56 F :g500 0.0020 -0.0000 -0.0010 0.0029 -0.0086 -0.0121 0.0309 57 F :g500 0.0030 -0.0002 -0.0046 0.0057 -0.0034 -0.0076 0.0356 58 F :g500 0.0010 0.0002 -0.0005 0.0015 -0.0043 -0.0061 0.0155 59 F :g500 0.0030 0.0002 -0.0046 0.0057 -0.0034 -0.0076 0.0356 60 F :g500 0.0018 0.0000 -0.0032 0.0040 0.0014 -0.0015 0.0196 Orbital 15 10 B :dxx -0.3495 11 B :dyy 0.3495 13 B :dxx 2.4409 14 B :dyy -2.4409 16 B :dxx -0.5806 17 B :dyy 0.5806 22 B :fxxz 0.0743 23 B :fyyz -0.0743 25 B :g500 -0.1848 27 B :g500 -0.1852 28 B :g500 0.1848 29 B :g500 0.1852 46 F :dxx 0.0318 47 F :dyy -0.0318 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :px -0.1335 -0.7011 -0.5786 -0.1422 -1.3713 0.0254 0.0704 2 B :px -0.0033 -0.1524 0.9243 -0.0212 -2.5099 0.1807 -0.0007 3 B :px 0.0448 0.8085 -4.5071 0.1150 11.0973 -0.9343 -0.0248 4 B :px 0.0101 -0.6357 1.9104 -0.0975 -1.1231 -0.3722 0.1024 5 B :dxz -0.0056 0.0109 0.0046 -0.2937 0.0274 0.0556 0.6799 6 B :dxz -0.0165 -0.0607 -0.0451 1.7012 -0.2068 -0.4355 -4.7851 7 B :dxz -0.0193 0.0365 0.0402 -1.5615 0.1954 -0.7608 1.3448 8 B :fxxx -0.0001 -0.0058 0.0230 -0.0016 -0.0561 0.0001 0.0008 9 B :fxyy -0.0001 -0.0058 0.0230 -0.0016 -0.0561 0.0001 0.0008 10 B :fxzz -0.0031 -0.0040 0.0232 0.0001 -0.0537 0.0147 0.0023 11 B :fxxx -0.0024 -0.0840 0.4380 -0.0163 -1.1563 0.0837 0.0243 12 B :fxyy -0.0024 -0.0840 0.4380 -0.0163 -1.1563 0.0837 0.0243 13 B :fxzz -0.0108 -0.0797 0.4440 -0.0220 -1.1713 -0.0114 -0.0405 14 B :g500 0.0002 0.0052 0.0031 -0.1414 0.0157 0.0337 0.3586 15 B :g500 0.0002 0.0052 0.0031 -0.1414 0.0157 0.0337 0.3586 16 B :g500 -0.0014 0.0055 0.0033 -0.1407 0.0142 0.0337 0.3606 17 F :px -0.9389 0.2275 0.0518 0.2515 -0.0273 -0.3986 0.2970 18 F :px 0.0088 0.0287 -0.0204 -0.0151 -0.0204 0.8469 -0.2117 19 F :px -0.0039 -0.1388 0.0973 0.1000 0.0816 -3.8958 0.9411 20 F :px -0.0282 0.1260 -0.0192 0.3103 -0.1986 2.5469 -0.7427 22 F :dxz 0.0028 0.0013 0.0031 0.0031 -0.0009 0.0034 0.0108 23 F :dxz 0.0143 0.0032 0.0149 0.0083 -0.0048 -0.0211 0.0527 24 F :fxxx -0.0005 0.0009 -0.0006 -0.0012 0.0001 0.0179 -0.0022 25 F :fxyy -0.0005 0.0009 -0.0006 -0.0012 0.0001 0.0179 -0.0022 26 F :fxzz -0.0007 0.0008 -0.0005 -0.0008 -0.0006 0.0166 -0.0038 27 F :fxxx 0.0001 0.0150 -0.0100 -0.0120 -0.0073 0.3991 -0.0884 28 F :fxyy 0.0001 0.0150 -0.0100 -0.0120 -0.0073 0.3991 -0.0884 29 F :fxzz -0.0024 0.0148 -0.0120 -0.0134 -0.0073 0.4036 -0.0856 Orbital 8 9 10 11 1 B :px -0.0000 0.0843 1.1343 0.0293 2 B :px 0.0000 0.1998 -2.1062 0.0887 3 B :px -0.0000 -0.9135 10.0137 -0.1296 4 B :px 0.0000 -0.0725 -1.2475 0.2126 5 B :dxz -0.0000 -0.1146 0.0178 -0.5557 6 B :dxz -0.0000 0.8326 -0.0451 2.8250 7 B :dxz -0.0000 -0.7027 0.0892 0.2679 8 B :fxxx 0.0260 -0.0157 -0.0725 0.0123 9 B :fxyy -0.0779 -0.0157 -0.0725 0.0123 10 B :fxzz 0.0000 0.0839 -0.0790 -0.0578 11 B :fxxx -0.2174 0.2684 -1.4801 -0.0051 12 B :fxyy 0.6522 0.2684 -1.4801 -0.0051 13 B :fxzz 0.0000 -0.7501 -1.4290 0.5428 14 B :g500 -0.0011 -0.0580 0.0035 -0.2494 15 B :g500 0.0034 -0.0580 0.0035 -0.2494 16 B :g500 0.0000 -0.0770 0.0021 -0.2634 17 F :px 0.0000 0.1272 0.0545 -0.5710 18 F :px 0.0000 -0.1602 -0.0495 -1.3962 19 F :px -0.0000 0.6629 0.2178 6.0334 20 F :px 0.0000 0.6504 -0.2012 -1.6766 21 F :dxz -0.0000 0.0114 0.0027 0.0006 22 F :dxz -0.0000 0.0051 0.0041 0.1193 23 F :dxz 0.0000 -0.0217 0.0209 1.1675 24 F :fxxx 0.0001 -0.0003 -0.0002 -0.0279 25 F :fxyy -0.0002 -0.0003 -0.0002 -0.0279 26 F :fxzz 0.0000 -0.0077 -0.0015 -0.0268 27 F :fxxx -0.0009 -0.0739 -0.0210 -0.6539 28 F :fxyy 0.0028 -0.0739 -0.0210 -0.6539 29 F :fxzz 0.0000 -0.0322 -0.0149 -0.6655 30 F :g500 -0.0000 0.0036 0.0002 -0.0220 31 F :g500 0.0000 0.0036 0.0002 -0.0220 32 F :g500 -0.0000 0.0020 0.0003 -0.0221 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :py -0.1335 -0.7011 -0.5786 -0.1422 -1.3713 0.0254 0.0704 2 B :py -0.0033 -0.1524 0.9243 -0.0212 -2.5099 0.1807 -0.0007 3 B :py 0.0448 0.8085 -4.5071 0.1150 11.0973 -0.9343 -0.0248 4 B :py 0.0101 -0.6357 1.9104 -0.0975 -1.1231 -0.3722 0.1024 5 B :dyz -0.0056 0.0109 0.0046 -0.2937 0.0274 0.0556 0.6799 6 B :dyz -0.0165 -0.0607 -0.0451 1.7012 -0.2068 -0.4355 -4.7851 7 B :dyz -0.0193 0.0365 0.0402 -1.5615 0.1954 -0.7608 1.3448 8 B :fxxy -0.0001 -0.0058 0.0230 -0.0016 -0.0561 0.0001 0.0008 9 B :fyyy -0.0001 -0.0058 0.0230 -0.0016 -0.0561 0.0001 0.0008 10 B :fyzz -0.0031 -0.0040 0.0232 0.0001 -0.0537 0.0147 0.0023 11 B :fxxy -0.0024 -0.0840 0.4380 -0.0163 -1.1563 0.0837 0.0243 12 B :fyyy -0.0024 -0.0840 0.4380 -0.0163 -1.1563 0.0837 0.0243 13 B :fyzz -0.0108 -0.0797 0.4440 -0.0220 -1.1713 -0.0114 -0.0405 14 B :g500 0.0002 0.0052 0.0031 -0.1414 0.0157 0.0337 0.3586 15 B :g500 0.0002 0.0052 0.0031 -0.1414 0.0157 0.0337 0.3586 16 B :g500 -0.0014 0.0055 0.0033 -0.1407 0.0142 0.0337 0.3606 17 F :py -0.9389 0.2275 0.0518 0.2515 -0.0273 -0.3986 0.2970 18 F :py 0.0088 0.0287 -0.0204 -0.0151 -0.0204 0.8469 -0.2117 19 F :py -0.0039 -0.1388 0.0973 0.1000 0.0816 -3.8958 0.9411 20 F :py -0.0282 0.1260 -0.0192 0.3103 -0.1986 2.5469 -0.7427 22 F :dyz 0.0028 0.0013 0.0031 0.0031 -0.0009 0.0034 0.0108 23 F :dyz 0.0143 0.0032 0.0149 0.0083 -0.0048 -0.0211 0.0527 24 F :fxxy -0.0005 0.0009 -0.0006 -0.0012 0.0001 0.0179 -0.0022 25 F :fyyy -0.0005 0.0009 -0.0006 -0.0012 0.0001 0.0179 -0.0022 26 F :fyzz -0.0007 0.0008 -0.0005 -0.0008 -0.0006 0.0166 -0.0038 27 F :fxxy 0.0001 0.0150 -0.0100 -0.0120 -0.0073 0.3991 -0.0884 28 F :fyyy 0.0001 0.0150 -0.0100 -0.0120 -0.0073 0.3991 -0.0884 29 F :fyzz -0.0024 0.0148 -0.0120 -0.0134 -0.0073 0.4036 -0.0856 Orbital 8 9 10 11 1 B :py -0.0000 0.0843 1.1343 0.0293 2 B :py 0.0000 0.1998 -2.1062 0.0887 3 B :py 0.0000 -0.9135 10.0137 -0.1296 4 B :py 0.0000 -0.0725 -1.2475 0.2126 5 B :dyz -0.0000 -0.1146 0.0178 -0.5557 6 B :dyz -0.0000 0.8326 -0.0451 2.8250 7 B :dyz -0.0000 -0.7027 0.0892 0.2679 8 B :fxxy -0.0779 -0.0157 -0.0725 0.0123 9 B :fyyy 0.0260 -0.0157 -0.0725 0.0123 10 B :fyzz 0.0000 0.0839 -0.0790 -0.0578 11 B :fxxy 0.6522 0.2684 -1.4801 -0.0051 12 B :fyyy -0.2174 0.2684 -1.4801 -0.0051 13 B :fyzz -0.0000 -0.7501 -1.4290 0.5428 14 B :g500 0.0034 -0.0580 0.0035 -0.2494 15 B :g500 -0.0011 -0.0580 0.0035 -0.2494 16 B :g500 0.0000 -0.0770 0.0021 -0.2634 17 F :py 0.0000 0.1272 0.0545 -0.5710 18 F :py 0.0000 -0.1602 -0.0495 -1.3962 19 F :py -0.0000 0.6629 0.2178 6.0334 20 F :py 0.0000 0.6504 -0.2012 -1.6766 21 F :dyz -0.0000 0.0114 0.0027 0.0006 22 F :dyz -0.0000 0.0051 0.0041 0.1193 23 F :dyz 0.0000 -0.0217 0.0209 1.1675 24 F :fxxy -0.0002 -0.0003 -0.0002 -0.0279 25 F :fyyy 0.0001 -0.0003 -0.0002 -0.0279 26 F :fyzz 0.0000 -0.0077 -0.0015 -0.0268 27 F :fxxy 0.0028 -0.0739 -0.0210 -0.6539 28 F :fyyy -0.0009 -0.0739 -0.0210 -0.6539 29 F :fyzz 0.0000 -0.0322 -0.0149 -0.6655 30 F :g500 0.0000 0.0036 0.0002 -0.0220 31 F :g500 -0.0000 0.0036 0.0002 -0.0220 32 F :g500 -0.0000 0.0020 0.0003 -0.0221 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :dxy 0.2610 0.6990 0.1197 0.0069 -1.6133 0.0000 0.0142 2 B :dxy -1.4930 -4.8817 -0.8490 -0.1192 7.0279 -0.0000 -0.0267 3 B :dxy 1.3241 1.1611 0.1521 -0.1251 -0.8528 0.0000 -0.0317 4 B :fxyz -0.0005 0.0133 -0.1158 0.0512 -0.0179 -0.0000 -0.1768 5 B :fxyz 0.0108 -0.1486 0.9625 -0.5517 0.0312 0.0000 0.0402 6 B :g500 0.1252 0.3696 0.0633 -0.0010 -0.7298 -0.2887 0.1039 7 B :g500 0.1252 0.3696 0.0633 -0.0010 -0.7298 0.2887 0.1039 8 B :g500 0.1247 0.3705 0.0720 0.0430 -0.7344 -0.0000 -0.5980 10 F :dxy 0.0025 -0.0060 0.0156 0.1006 -0.0038 0.0000 0.0276 11 F :dxy 0.0070 -0.0636 0.2144 1.0808 -0.0580 -0.0000 0.2535 12 F :fxyz 0.0001 0.0013 -0.0037 -0.0001 -0.0013 -0.0000 -0.0262 13 F :fxyz -0.0026 -0.0019 0.0118 0.0023 0.0088 -0.0000 0.2578 14 F :g500 0.0003 0.0011 -0.0034 -0.0232 0.0014 -0.0003 -0.0044 15 F :g500 0.0003 0.0011 -0.0034 -0.0232 0.0014 0.0003 -0.0044 16 F :g500 0.0005 0.0012 -0.0046 -0.0226 0.0003 -0.0000 -0.0091 Orbital 8 9 10 1 B :dxy 0.0005 0.0248 0.3508 2 B :dxy -0.0367 2.1975 5.0869 3 B :dxy 0.0183 -0.2217 -0.4612 4 B :fxyz -1.1855 0.0916 -0.0411 5 B :fxyz 0.6050 0.1132 -0.0255 6 B :g500 -0.0149 -0.3021 -0.6369 7 B :g500 -0.0149 -0.3021 -0.6369 8 B :g500 0.1346 0.0115 -0.7335 9 F :dxy -0.0015 -0.0541 0.0215 10 F :dxy -0.0293 -0.0277 0.0096 11 F :dxy -0.1188 0.0367 -0.0380 12 F :fxyz -0.0064 -0.0779 0.0260 13 F :fxyz 0.0461 0.9494 -0.3195 14 F :g500 0.0002 -0.0360 0.0145 15 F :g500 0.0002 -0.0360 0.0145 16 F :g500 -0.0066 -0.0324 0.0096 Total CPU time used in SIRIUS : 2.52 seconds Total wall time used in SIRIUS : 0.89 seconds Date and time (Linux) : Wed Jan 22 09:56:00 2020 Host name : nazare070.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 337 Number of t2 amplitudes : 118408 Total number of amplitudes in ccsd : 118745 Iter. 1: Coupled cluster MP2 energy : -124.5359665288802375 Iter. 1: Coupled cluster CC2 energy : -124.5355107696740049 Iter. 2: Coupled cluster CC2 energy : -124.5418738623121300 Iter. 3: Coupled cluster CC2 energy : -124.5450045554131293 Iter. 4: Coupled cluster CC2 energy : -124.5453628987096693 Iter. 5: Coupled cluster CC2 energy : -124.5454205819082887 Iter. 6: Coupled cluster CC2 energy : -124.5454775496878881 Iter. 7: Coupled cluster CC2 energy : -124.5454896487484575 Iter. 8: Coupled cluster CC2 energy : -124.5454858299385137 Iter. 9: Coupled cluster CC2 energy : -124.5454854366313668 Iter. 10: Coupled cluster CC2 energy : -124.5454852015862599 Iter. 11: Coupled cluster CC2 energy : -124.5454850599764427 Iter. 12: Coupled cluster CC2 energy : -124.5454849530605230 Iter. 13: Coupled cluster CC2 energy : -124.5454849048634287 Iter. 14: Coupled cluster CC2 energy : -124.5454848748899508 Iter. 15: Coupled cluster CC2 energy : -124.5454848650567214 CC2 energy converged to within 0.10D-07 is -124.545484865057 Final 2-norm of the CC vector function: 9.64403746D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1054801618 Total MP2 energy: -124.5359665289 Total CC2 energy: -124.5454848651 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 118745 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.221 Start vector guessed from diagonal ... selected element no.222 Start vector guessed from diagonal ... selected element no.307 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2854776883 7.7682430608 2 0.2921014310 7.9484842664 3 0.3536838599 9.6242274005 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.260007176715831 @@ 1 2 -124.253383434085052 @@ 1 3 -124.191801005161068 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6801 % Double Excitation Contribution : 8.3199 % ||T1||/||T2|| : 3.3195 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 | 276 | | -0.638235 | | 2 2 | 2 1 | 277 | | -0.213596 | | 3 3 | 1 1 | 307 | | 0.638258 | | 3 3 | 2 1 | 308 | | 0.213606 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 4 | 276 168 | 38118 | 0.058275 | | 3 1 3 1 | 1 3 1 4 | 307 168 | 47139 | -0.058277 | | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.089784 | | 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.058900 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.089787 | | 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.058902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.191499 Printed all double excitations greater than 0.057688 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9953 % Double Excitation Contribution : 10.0047 % ||T1||/||T2|| : 2.9992 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.207113 | | 2 2 | 1 1 | 276 | | 0.596782 | | 2 2 | 2 1 | 277 | | 0.199194 | | 3 3 | 1 1 | 307 | | 0.596817 | | 3 3 | 2 1 | 308 | | 0.199209 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.085664 | | 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.144173 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.085669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9328 Printed all single excitations greater than 0.189732 Printed all double excitations greater than 0.063260 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3075 % Double Excitation Contribution : 4.6925 % ||T1||/||T2|| : 4.5067 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.875243 | | 1 1 | 3 5 | 223 | | 0.209880 | | 2 2 | 1 1 | 276 | | -0.209767 | | 3 3 | 1 1 | 307 | | -0.209764 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.062439 | | 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.048181 | | 2 1 2 1 | 1 2 1 4 | 276 167 | 38117 | 0.045474 | | 3 1 3 1 | 1 2 1 4 | 307 167 | 47138 | 0.045475 | | 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | 0.055285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.195251 Printed all double excitations greater than 0.043324 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 237153 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.221 Start vector guessed from diagonal ... selected element no.222 Start vector guessed from diagonal ... selected element no.307 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2737354750 7.4487211818 2 0.2789525961 7.5906862701 3 0.2817767728 7.6675360255 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.271749390067569 @@ 1 2 -124.266532268909586 @@ 1 3 -124.263708092277113 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3018 % Double Excitation Contribution (+/-): 1.3363 % / 1.3619 % ||T1||/||T2|| : 6.0051 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.240505 | | 2 2 | 1 1 | 276 | | 0.613947 | | 2 2 | 2 1 | 277 | | 0.202765 | | 3 3 | 1 1 | 307 | | 0.613919 | | 3 3 | 2 1 | 308 | | 0.202761 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.064374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9477 Printed all single excitations greater than 0.197283 Printed all double excitations greater than 0.032852 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7248 % Double Excitation Contribution (+/-): 0.5293 % / 0.7459 % ||T1||/||T2|| : 8.7988 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.398352 | | 1 1 | 2 5 | 222 | | 0.589111 | | 1 1 | 3 5 | 223 | | 0.482271 | | 2 2 | 1 1 | 276 | | -0.315590 | | 3 3 | 1 1 | 307 | | -0.315540 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | 0.033310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.198721 Printed all double excitations greater than 0.022585 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7940 % Double Excitation Contribution (+/-): 0.9514 % / 2.2546 % ||T1||/||T2|| : 5.4947 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 | 276 | | -0.655214 | | 2 2 | 2 1 | 277 | | -0.216192 | | 3 3 | 1 1 | 307 | | 0.655244 | | 3 3 | 2 1 | 308 | | 0.216204 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | 0.076836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.196768 Printed all double excitations greater than 0.035811 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no.126 Start vector guessed from diagonal ... selected element no.156 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2142960152 5.8312912036 2 0.4048592823 11.0167814818 3 0.4116664023 11.2020126388 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.331188849882324 @@ 2 2 -124.140625582751767 @@ 2 3 -124.133818462774627 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0035 % Double Excitation Contribution : 3.9965 % ||T1||/||T2|| : 4.9012 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.908020 | | 2 1 | 2 5 | 126 | | 0.289069 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 30 4 3 | 95 140 | 31509 | 0.044076 | | 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.046560 | | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.046939 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.054045 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.041579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.195963 Printed all double excitations greater than 0.039983 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1501 % Double Excitation Contribution : 7.8499 % ||T1||/||T2|| : 3.4262 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 | 156 | | 0.443491 | | 1 2 | 2 1 | 157 | | 0.540208 | | 1 2 | 3 1 | 158 | | 0.239569 | | 2 1 | 1 4 | 94 | | -0.552389 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 13 3 5 | 79 233 | 52511 | -0.059135 | | 1 1 2 1 | 35 14 1 5 | 190 234 | 52848 | -0.068148 | | 4 1 3 1 | 11 14 1 5 | 221 234 | 52879 | -0.056578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9286 Printed all single excitations greater than 0.191990 Printed all double excitations greater than 0.056035 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8386 % Double Excitation Contribution : 6.1614 % ||T1||/||T2|| : 3.9026 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 | 156 | | -0.333413 | | 1 2 | 2 1 | 157 | | -0.350684 | | 2 1 | 1 4 | 94 | | -0.415560 | | 2 1 | 1 5 | 125 | | -0.327723 | | 2 1 | 2 5 | 126 | | 0.590273 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.071955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9316 Printed all single excitations greater than 0.193741 Printed all double excitations greater than 0.049644 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no.126 Start vector guessed from diagonal ... selected element no.156 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1120216206 3.0482633577 2 0.3675244669 10.0008494744 3 0.3956780184 10.7669465811 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.433463244466026 @@ 2 2 -124.177960398191004 @@ 2 3 -124.149806846693039 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5785 % Double Excitation Contribution (+/-): 0.1020 % / 0.3195 % ||T1||/||T2|| : 15.3708 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.902564 | | 2 1 | 2 5 | 126 | | 0.398407 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.013268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.199578 Printed all double excitations greater than 0.012984 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3950 % Double Excitation Contribution (+/-): 0.7580 % / 1.8470 % ||T1||/||T2|| : 6.1146 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | -0.871810 | | 2 1 | 2 4 | 95 | | -0.323462 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | 0.034729 | | 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.039794 | | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.042355 | | 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | -0.042540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9333 Printed all single excitations greater than 0.197378 Printed all double excitations greater than 0.032280 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4530 % Double Excitation Contribution (+/-): 0.7385 % / 1.8085 % ||T1||/||T2|| : 6.1856 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 | 156 | | 0.541172 | | 1 2 | 2 1 | 157 | | 0.697813 | | 1 2 | 3 1 | 158 | | 0.341247 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 13 3 5 | 79 233 | (-) 52511 | 0.032096 | | 1 1 2 1 | 35 14 1 5 | 190 234 | (-) 52848 | 0.040660 | | 4 1 3 1 | 11 14 1 5 | 221 234 | (-) 52879 | 0.035909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9488 Printed all single excitations greater than 0.197437 Printed all double excitations greater than 0.031919 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no.126 Start vector guessed from diagonal ... selected element no.172 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2142960152 5.8312912036 2 0.4048592823 11.0167814818 3 0.4116664023 11.2020126388 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.331188849882324 @@ 3 2 -124.140625582751767 @@ 3 3 -124.133818462774627 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0035 % Double Excitation Contribution : 3.9965 % ||T1||/||T2|| : 4.9012 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.908020 | | 3 1 | 2 5 | 126 | | 0.289069 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 30 4 3 | 95 140 | 31509 | 0.044076 | | 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.046560 | | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.054045 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.046939 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.041579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.195963 Printed all double excitations greater than 0.039983 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1501 % Double Excitation Contribution : 7.8499 % ||T1||/||T2|| : 3.4262 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 | 172 | | 0.443491 | | 1 3 | 2 1 | 173 | | 0.540208 | | 1 3 | 3 1 | 174 | | 0.239569 | | 3 1 | 1 4 | 94 | | -0.552389 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 16 37 3 5 | 78 257 | 57934 | -0.059135 | | 4 1 2 1 | 3 38 1 5 | 158 258 | 58240 | -0.056578 | | 1 1 3 1 | 18 38 1 5 | 189 258 | 58271 | -0.068148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9286 Printed all single excitations greater than 0.191990 Printed all double excitations greater than 0.056035 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8386 % Double Excitation Contribution : 6.1614 % ||T1||/||T2|| : 3.9026 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 | 172 | | -0.333413 | | 1 3 | 2 1 | 173 | | -0.350684 | | 3 1 | 1 4 | 94 | | -0.415560 | | 3 1 | 1 5 | 125 | | -0.327723 | | 3 1 | 2 5 | 126 | | 0.590273 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.071955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9316 Printed all single excitations greater than 0.193741 Printed all double excitations greater than 0.049644 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no.126 Start vector guessed from diagonal ... selected element no.172 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1120216206 3.0482633577 2 0.3675244669 10.0008494744 3 0.3956780184 10.7669465811 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.433463244466026 @@ 3 2 -124.177960398190990 @@ 3 3 -124.149806846693039 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5785 % Double Excitation Contribution (+/-): 0.1020 % / 0.3195 % ||T1||/||T2|| : 15.3708 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.902564 | | 3 1 | 2 5 | 126 | | 0.398407 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.013268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.199578 Printed all double excitations greater than 0.012984 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3950 % Double Excitation Contribution (+/-): 0.7580 % / 1.8470 % ||T1||/||T2|| : 6.1146 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | -0.871810 | | 3 1 | 2 4 | 95 | | -0.323462 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | 0.034729 | | 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.042540 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.042355 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.039794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9333 Printed all single excitations greater than 0.197378 Printed all double excitations greater than 0.032280 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4530 % Double Excitation Contribution (+/-): 0.7385 % / 1.8085 % ||T1||/||T2|| : 6.1856 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 | 172 | | 0.541172 | | 1 3 | 2 1 | 173 | | 0.697813 | | 1 3 | 3 1 | 174 | | 0.341247 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 16 37 3 5 | 78 257 | (-) 57934 | 0.032096 | | 4 1 2 1 | 3 38 1 5 | 158 258 | (-) 58240 | 0.035909 | | 1 1 3 1 | 18 38 1 5 | 189 258 | (-) 58271 | 0.040660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9488 Printed all single excitations greater than 0.197437 Printed all double excitations greater than 0.031919 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 99072 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no. 65 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2854780099 7.7682518104 2 0.2868742759 7.8062461403 3 0.5137781970 13.9806159185 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.260006855174652 @@ 4 2 -124.258610589198483 @@ 4 3 -124.031706668012106 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1525 % Double Excitation Contribution : 9.8475 % ||T1||/||T2|| : 3.0257 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.632906 | | 2 3 | 2 1 | 113 | | 0.211816 | | 3 2 | 1 1 | 81 | | 0.632906 | | 3 2 | 2 1 | 82 | | 0.211816 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.085443 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.085443 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.092625 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.092625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.189897 Printed all double excitations greater than 0.062762 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7766 % Double Excitation Contribution : 9.2234 % ||T1||/||T2|| : 3.1372 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.635313 | | 2 3 | 2 1 | 113 | | -0.211215 | | 3 2 | 1 1 | 81 | | 0.635313 | | 3 2 | 2 1 | 82 | | 0.211215 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.082238 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.082238 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.082238 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.082238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.190554 Printed all double excitations greater than 0.060740 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4143 % Double Excitation Contribution : 9.5857 % ||T1||/||T2|| : 3.0712 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.217682 | | 2 3 | 2 1 | 113 | | -0.627088 | | 3 2 | 1 1 | 81 | | 0.217682 | | 3 2 | 2 1 | 82 | | -0.627088 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | 0.089086 | | 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | 0.080120 | | 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | 0.080120 | | 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | 0.089086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.190173 Printed all double excitations greater than 0.061922 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 198002 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no. 65 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2817777116 7.6675615732 2 0.2865050916 7.7962001263 3 0.5144983036 14.0002110150 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.263707153419276 @@ 4 2 -124.258979773434035 @@ 4 3 -124.030986561442703 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7940 % Double Excitation Contribution (+/-): 0.9514 % / 2.2546 % ||T1||/||T2|| : 5.4947 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.655228 | | 2 3 | 2 1 | 113 | | 0.216200 | | 3 2 | 1 1 | 81 | | 0.655228 | | 3 2 | 2 1 | 82 | | 0.216200 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.036556 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.036556 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.040280 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.040280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.196768 Printed all double excitations greater than 0.035810 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5493 % Double Excitation Contribution (+/-): 0.9788 % / 2.4718 % ||T1||/||T2|| : 5.2896 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.655518 | | 2 3 | 2 1 | 113 | | -0.216759 | | 3 2 | 1 1 | 81 | | 0.655518 | | 3 2 | 2 1 | 82 | | 0.216759 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.038672 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.038672 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.046123 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.046123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.196519 Printed all double excitations greater than 0.037152 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2829 % Double Excitation Contribution (+/-): 1.2230 % / 2.4941 % ||T1||/||T2|| : 5.0895 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.219233 | | 2 3 | 2 1 | 113 | | -0.649984 | | 3 2 | 1 1 | 81 | | 0.219233 | | 3 2 | 2 1 | 82 | | -0.649984 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | -0.046045 | | 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | -0.041401 | | 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | -0.041401 | | 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | -0.046045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.196248 Printed all double excitations greater than 0.038559 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 337 Number of t2 amplitudes : 118408 Total number of amplitudes in ccsd : 118745 Iter. 1: Coupled cluster RSTAR energy : -124.5454848650567214 Iter. 1: Coupled cluster CCSD energy : -124.5327091240185950 Iter. 2: Coupled cluster CCSD energy : -124.5416260670052395 Iter. 3: Coupled cluster CCSD energy : -124.5471163374125467 Iter. 4: Coupled cluster CCSD energy : -124.5463424577481248 Iter. 5: Coupled cluster CCSD energy : -124.5464076907597786 Iter. 6: Coupled cluster CCSD energy : -124.5463334209162838 Iter. 7: Coupled cluster CCSD energy : -124.5463097238224748 Iter. 8: Coupled cluster CCSD energy : -124.5463041851883474 Iter. 9: Coupled cluster CCSD energy : -124.5463050875918469 Iter. 10: Coupled cluster CCSD energy : -124.5463036263828371 Iter. 11: Coupled cluster CCSD energy : -124.5463037113976412 Iter. 12: Coupled cluster CCSD energy : -124.5463036245669315 Iter. 13: Coupled cluster CCSD energy : -124.5463036367547431 Iter. 14: Coupled cluster CCSD energy : -124.5463035844883564 Iter. 15: Coupled cluster CCSD energy : -124.5463035775496650 CCSD energy converged to within 0.10D-07 is -124.546303577550 Final 2-norm of the CC vector function: 1.72400068D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1054801618 Total RSTAR energy: -124.5454848651 Total CCSD energy: -124.5463035775 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 118745 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3108447121 8.4585148893 2 0.3293910171 8.9631855214 3 0.3680770737 10.0158866718 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.235458865496810 @@ 1 2 -124.216912560459278 @@ 1 3 -124.178226503830714 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5527 % Double Excitation Contribution : 8.4473 % ||T1||/||T2|| : 3.2921 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 | 276 | | -0.637305 | | 2 2 | 2 1 | 277 | | -0.208404 | | 3 3 | 1 1 | 307 | | 0.637305 | | 3 3 | 2 1 | 308 | | 0.208404 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 5 | 276 223 | 38173 | -0.058420 | | 3 1 3 1 | 1 3 1 5 | 307 223 | 47194 | 0.058420 | | 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | -0.058267 | | 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | 0.058267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.191366 Printed all double excitations greater than 0.058128 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4574 % Double Excitation Contribution : 6.5426 % ||T1||/||T2|| : 3.7795 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.226198 | | 1 1 | 2 5 | 222 | | 0.526065 | | 1 1 | 3 5 | 223 | | 0.269439 | | 2 2 | 1 1 | 276 | | 0.479330 | | 3 3 | 1 1 | 307 | | 0.479330 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.063116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9295 Printed all single excitations greater than 0.193347 Printed all double excitations greater than 0.051157 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4403 % Double Excitation Contribution : 9.5597 % ||T1||/||T2|| : 3.0758 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | -0.227468 | | 1 1 | 2 5 | 222 | | 0.693963 | | 2 2 | 1 1 | 276 | | -0.379897 | | 3 3 | 1 1 | 307 | | -0.379897 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.067867 | | 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | -0.077347 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.102102 | | 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | -0.077347 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.102102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9270 Printed all single excitations greater than 0.190200 Printed all double excitations greater than 0.061837 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 237153 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2836899941 7.7195974262 2 0.2958488972 8.0504580100 3 0.3059653626 8.3257410373 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.262613583440512 @@ 1 2 -124.250454680342628 @@ 1 3 -124.240338214926624 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0201 % Double Excitation Contribution (+/-): 0.1920 % / 0.7879 % ||T1||/||T2|| : 10.0526 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.431078 | | 1 1 | 2 5 | 222 | | 0.678976 | | 1 1 | 3 5 | 223 | | 0.555704 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 167 166 | (-) 14027 | 0.004155 | | 1 1 1 1 | 3 1 4 4 | 168 166 | (-) 14194 | 0.008432 | | 1 1 1 1 | 8 1 4 4 | 173 166 | (-) 15044 | 0.005334 | | 1 1 1 1 | 3 1 5 4 | 223 166 | (+) 24919 | -0.004158 | | 1 1 1 1 | 3 1 5 4 | 223 166 | (-) 24919 | -0.008052 | | 1 1 1 1 | 5 1 5 4 | 225 166 | (+) 25366 | -0.004060 | | 1 1 1 1 | 3 2 4 4 | 168 167 | (-) 14195 | 0.007366 | | 1 1 1 1 | 8 2 4 4 | 173 167 | (-) 15045 | 0.007218 | | 1 1 1 1 | 1 2 5 4 | 221 167 | (-) 24477 | -0.007618 | | 1 1 1 1 | 2 2 5 4 | 222 167 | (-) 24698 | -0.008801 | | 1 1 1 1 | 3 2 5 4 | 223 167 | (+) 24920 | -0.009960 | | 1 1 1 1 | 3 2 5 4 | 223 167 | (-) 24920 | -0.012645 | | 1 1 1 1 | 5 2 5 4 | 225 167 | (+) 25367 | -0.005170 | | 1 1 1 1 | 8 2 5 4 | 228 167 | (+) 26045 | -0.005431 | | 1 1 1 1 | 8 2 5 4 | 228 167 | (-) 26045 | -0.004413 | | 1 1 1 1 | 8 3 4 4 | 173 168 | (-) 15046 | 0.004403 | | 1 1 1 1 | 1 3 5 4 | 221 168 | (-) 24478 | -0.006131 | | 1 1 1 1 | 2 3 5 4 | 222 168 | (-) 24699 | -0.004378 | | 1 1 1 1 | 3 3 5 4 | 223 168 | (-) 24921 | -0.008737 | | 1 1 1 1 | 5 3 5 4 | 225 168 | (+) 25368 | 0.004108 | | 1 1 1 1 | 6 3 5 4 | 226 168 | (-) 25593 | 0.004139 | | 1 1 1 1 | 15 3 5 4 | 235 168 | (-) 27663 | -0.004426 | | 1 1 1 1 | 22 3 5 4 | 242 168 | (-) 29329 | 0.004055 | | 1 1 1 1 | 1 5 5 4 | 221 170 | (-) 24480 | -0.004289 | | 1 1 1 1 | 8 5 5 4 | 228 170 | (+) 26048 | -0.004392 | | 1 1 1 1 | 8 5 5 4 | 228 170 | (-) 26048 | 0.004069 | | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.017728 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.008803 | | 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | 0.006137 | | 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | 0.009715 | | 1 1 1 1 | 11 1 5 5 | 231 221 | (-) 26786 | 0.005320 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.016275 | | 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | 0.007121 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.008829 | | 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | 0.010218 | | 1 1 1 1 | 9 2 5 5 | 229 222 | (-) 26328 | 0.004454 | | 1 1 1 1 | 11 2 5 5 | 231 222 | (-) 26787 | 0.007893 | | 1 1 1 1 | 13 2 5 5 | 233 222 | (-) 27250 | 0.003993 | | 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | 0.008703 | | 1 1 1 1 | 13 3 5 5 | 233 223 | (-) 27251 | 0.009137 | | 1 1 1 1 | 13 5 5 5 | 233 225 | (-) 27253 | 0.004099 | | 1 1 1 1 | 13 8 5 5 | 233 228 | (-) 27256 | 0.004376 | | 2 1 2 1 | 1 1 1 4 | 276 166 | (+) 38116 | 0.005408 | | 2 1 2 1 | 1 1 1 4 | 276 166 | (-) 38116 | 0.006706 | | 2 1 2 1 | 1 2 1 4 | 276 167 | (+) 38117 | 0.008254 | | 2 1 2 1 | 1 2 1 4 | 276 167 | (-) 38117 | 0.012169 | | 2 1 2 1 | 2 2 1 4 | 277 167 | (-) 38393 | 0.005045 | | 2 1 2 1 | 3 2 1 4 | 278 167 | (+) 38670 | 0.004369 | | 2 1 2 1 | 3 2 1 4 | 278 167 | (-) 38670 | 0.005713 | | 2 1 2 1 | 5 2 1 4 | 280 167 | (-) 39227 | -0.004717 | | 2 1 2 1 | 1 3 1 4 | 276 168 | (+) 38118 | 0.006070 | | 2 1 2 1 | 1 3 1 4 | 276 168 | (-) 38118 | 0.010417 | | 2 1 2 1 | 3 3 1 4 | 278 168 | (-) 38671 | 0.004940 | | 2 1 2 1 | 1 1 1 5 | 276 221 | (+) 38171 | 0.005069 | | 2 1 2 1 | 1 1 1 5 | 276 221 | (-) 38171 | 0.004386 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.004341 | | 2 1 2 1 | 1 2 1 5 | 276 222 | (+) 38172 | 0.007074 | | 2 1 2 1 | 1 2 1 5 | 276 222 | (-) 38172 | 0.007221 | | 2 1 2 1 | 2 2 1 5 | 277 222 | (+) 38448 | 0.004210 | | 2 1 2 1 | 2 2 1 5 | 277 222 | (-) 38448 | 0.006062 | | 2 1 2 1 | 1 3 1 5 | 276 223 | (+) 38173 | 0.005377 | | 2 1 2 1 | 5 3 1 5 | 280 223 | (-) 39283 | -0.004674 | | 2 1 2 1 | 1 5 1 5 | 276 225 | (+) 38175 | 0.005403 | | 2 1 2 1 | 1 5 1 5 | 276 225 | (-) 38175 | 0.004474 | | 2 1 2 1 | 5 8 1 5 | 280 228 | (-) 39288 | -0.004576 | | 3 1 3 1 | 1 1 1 4 | 307 166 | (+) 47137 | 0.005408 | | 3 1 3 1 | 1 1 1 4 | 307 166 | (-) 47137 | 0.006706 | | 3 1 3 1 | 1 2 1 4 | 307 167 | (+) 47138 | 0.008254 | | 3 1 3 1 | 1 2 1 4 | 307 167 | (-) 47138 | 0.012169 | | 3 1 3 1 | 2 2 1 4 | 308 167 | (-) 47445 | 0.005045 | | 3 1 3 1 | 3 2 1 4 | 309 167 | (+) 47753 | 0.004369 | | 3 1 3 1 | 3 2 1 4 | 309 167 | (-) 47753 | 0.005713 | | 3 1 3 1 | 5 2 1 4 | 311 167 | (-) 48372 | -0.004717 | | 3 1 3 1 | 1 3 1 4 | 307 168 | (+) 47139 | 0.006070 | | 3 1 3 1 | 1 3 1 4 | 307 168 | (-) 47139 | 0.010417 | | 3 1 3 1 | 3 3 1 4 | 309 168 | (-) 47754 | 0.004940 | | 3 1 3 1 | 1 1 1 5 | 307 221 | (+) 47192 | 0.005069 | | 3 1 3 1 | 1 1 1 5 | 307 221 | (-) 47192 | 0.004386 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.004341 | | 3 1 3 1 | 1 2 1 5 | 307 222 | (+) 47193 | 0.007074 | | 3 1 3 1 | 1 2 1 5 | 307 222 | (-) 47193 | 0.007221 | | 3 1 3 1 | 2 2 1 5 | 308 222 | (+) 47500 | 0.004210 | | 3 1 3 1 | 2 2 1 5 | 308 222 | (-) 47500 | 0.006062 | | 3 1 3 1 | 1 3 1 5 | 307 223 | (+) 47194 | 0.005377 | | 3 1 3 1 | 5 3 1 5 | 311 223 | (-) 48428 | -0.004674 | | 3 1 3 1 | 1 5 1 5 | 307 225 | (+) 47196 | 0.005403 | | 3 1 3 1 | 1 5 1 5 | 307 225 | (-) 47196 | 0.004474 | | 3 1 3 1 | 5 8 1 5 | 311 228 | (-) 48433 | -0.004576 | | 2 2 1 1 | 1 1 5 4 | 125 94 | (-) 64797 | 0.011162 | | 2 2 1 1 | 2 1 5 4 | 126 94 | (-) 64922 | 0.005366 | | 2 2 1 1 | 3 1 5 4 | 127 94 | (-) 65048 | 0.008547 | | 2 2 1 1 | 6 1 5 4 | 130 94 | (-) 65432 | 0.005658 | | 2 2 1 1 | 1 2 5 4 | 125 95 | (-) 64798 | 0.007653 | | 2 2 1 1 | 2 2 5 4 | 126 95 | (-) 64923 | 0.003987 | | 2 2 1 1 | 3 2 5 4 | 127 95 | (-) 65049 | 0.005662 | | 2 2 1 1 | 6 2 5 4 | 130 95 | (-) 65433 | 0.004228 | | 2 2 1 1 | 1 3 5 4 | 125 96 | (-) 64799 | 0.004140 | | 2 2 1 1 | 1 6 5 4 | 125 99 | (-) 64802 | 0.004610 | | 2 2 1 1 | 3 1 5 5 | 127 125 | (-) 65079 | 0.013329 | | 2 2 1 1 | 6 1 5 5 | 130 125 | (-) 65463 | 0.006993 | | 2 2 1 1 | 8 1 5 5 | 132 125 | (-) 65724 | -0.004176 | | 2 2 1 1 | 3 2 5 5 | 127 126 | (-) 65080 | 0.007122 | | 2 2 1 1 | 6 2 5 5 | 130 126 | (-) 65464 | 0.004075 | | 1 2 2 1 | 1 1 1 5 | 156 125 | (-) 69168 | -0.005992 | | 1 2 2 1 | 2 1 1 5 | 157 125 | (-) 69324 | -0.007931 | | 1 2 2 1 | 3 1 1 5 | 158 125 | (-) 69481 | -0.005618 | | 1 2 2 1 | 2 2 1 5 | 157 126 | (-) 69325 | -0.004347 | | 1 2 2 1 | 3 2 1 5 | 158 126 | (-) 69482 | -0.003991 | | 3 3 1 1 | 1 1 5 4 | 125 94 | (-) 90448 | 0.011162 | | 3 3 1 1 | 2 1 5 4 | 126 94 | (-) 90573 | 0.005366 | | 3 3 1 1 | 3 1 5 4 | 127 94 | (-) 90699 | 0.008547 | | 3 3 1 1 | 6 1 5 4 | 130 94 | (-) 91083 | 0.005658 | | 3 3 1 1 | 1 2 5 4 | 125 95 | (-) 90449 | 0.007653 | | 3 3 1 1 | 2 2 5 4 | 126 95 | (-) 90574 | 0.003987 | | 3 3 1 1 | 3 2 5 4 | 127 95 | (-) 90700 | 0.005662 | | 3 3 1 1 | 6 2 5 4 | 130 95 | (-) 91084 | 0.004228 | | 3 3 1 1 | 1 3 5 4 | 125 96 | (-) 90450 | 0.004140 | | 3 3 1 1 | 1 6 5 4 | 125 99 | (-) 90453 | 0.004610 | | 3 3 1 1 | 3 1 5 5 | 127 125 | (-) 90730 | 0.013329 | | 3 3 1 1 | 6 1 5 5 | 130 125 | (-) 91114 | 0.006993 | | 3 3 1 1 | 8 1 5 5 | 132 125 | (-) 91375 | -0.004176 | | 3 3 1 1 | 3 2 5 5 | 127 126 | (-) 90731 | 0.007122 | | 3 3 1 1 | 6 2 5 5 | 130 126 | (-) 91115 | 0.004075 | | 1 3 3 1 | 1 1 1 5 | 172 125 | (-) 97435 | -0.005992 | | 1 3 3 1 | 2 1 1 5 | 173 125 | (-) 97607 | -0.007931 | | 1 3 3 1 | 3 1 1 5 | 174 125 | (-) 97780 | -0.005618 | | 1 3 3 1 | 2 2 1 5 | 173 126 | (-) 97608 | -0.004347 | | 1 3 3 1 | 3 2 1 5 | 174 126 | (-) 97781 | -0.003991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.199018 Printed all double excitations greater than 0.003960 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6093 % Double Excitation Contribution (+/-): 0.9695 % / 1.4211 % ||T1||/||T2|| : 6.3898 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 | 276 | | 0.653259 | | 2 2 | 2 1 | 277 | | 0.211610 | | 3 3 | 1 1 | 307 | | 0.653258 | | 3 3 | 2 1 | 308 | | 0.211610 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 5 | 276 223 | (+) 38173 | 0.032303 | | 3 1 3 1 | 1 3 1 5 | 307 223 | (+) 47194 | 0.032303 | | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.038270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.197595 Printed all double excitations greater than 0.030924 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4813 % Double Excitation Contribution (+/-): 0.7103 % / 1.8084 % ||T1||/||T2|| : 6.2212 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 | 276 | | -0.656544 | | 2 2 | 2 1 | 277 | | -0.212481 | | 3 3 | 1 1 | 307 | | 0.656544 | | 3 3 | 2 1 | 308 | | 0.212481 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 5 | 276 223 | (+) 38173 | -0.031855 | | 3 1 3 1 | 1 3 1 5 | 307 223 | (+) 47194 | 0.031855 | | 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | 0.045673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.197465 Printed all double excitations greater than 0.031741 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2175875237 5.9208577054 2 0.4143811979 11.2758859847 3 0.4190700971 11.4034774222 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.328716053896315 @@ 2 2 -124.131922379675629 @@ 2 3 -124.127233480482033 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1760 % Double Excitation Contribution : 5.8240 % ||T1||/||T2|| : 4.0212 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.900683 | | 2 1 | 2 5 | 126 | | 0.293820 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.057045 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.054752 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.086453 | | 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | -0.051767 | | 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.051767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.194089 Printed all double excitations greater than 0.048266 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6586 % Double Excitation Contribution : 10.3414 % ||T1||/||T2|| : 2.9445 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 | 156 | | 0.303120 | | 1 2 | 2 1 | 157 | | 0.430594 | | 1 2 | 3 1 | 158 | | 0.237121 | | 2 1 | 1 4 | 94 | | -0.643500 | | 2 1 | 2 4 | 95 | | -0.216376 | | 2 1 | 2 5 | 126 | | 0.218683 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.097571 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.103868 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.099287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9340 Printed all single excitations greater than 0.189376 Printed all double excitations greater than 0.064316 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3157 % Double Excitation Contribution : 7.6843 % ||T1||/||T2|| : 3.4661 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 | 156 | | -0.315744 | | 1 2 | 2 1 | 157 | | -0.446696 | | 1 2 | 3 1 | 158 | | -0.245064 | | 2 1 | 1 5 | 125 | | -0.270785 | | 2 1 | 2 5 | 126 | | 0.669965 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.055889 | | 2 1 1 1 | 24 23 3 4 | 86 188 | 42348 | -0.063376 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.100401 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.087021 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.058794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.192162 Printed all double excitations greater than 0.055441 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1188588345 3.2343134118 2 0.3779784674 10.2853172986 3 0.4048367042 11.0161671011 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.427444743070197 @@ 2 2 -124.168325110182820 @@ 2 3 -124.141466873318791 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4260 % Double Excitation Contribution (+/-): 0.0869 % / 0.4871 % ||T1||/||T2|| : 13.1608 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.901508 | | 2 1 | 2 5 | 126 | | 0.398050 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.019668 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.022231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.199425 Printed all double excitations greater than 0.015153 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3799 % Double Excitation Contribution (+/-): 0.5161 % / 2.1039 % ||T1||/||T2|| : 6.0965 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | -0.858855 | | 2 1 | 2 4 | 95 | | -0.325435 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | 0.049355 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.033113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9204 Printed all single excitations greater than 0.197363 Printed all double excitations greater than 0.032373 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8069 % Double Excitation Contribution (+/-): 0.3944 % / 1.7987 % ||T1||/||T2|| : 6.6782 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 | 156 | | 0.466095 | | 1 2 | 2 1 | 157 | | 0.692524 | | 1 2 | 3 1 | 158 | | 0.409255 | | 1 2 | 5 1 | 160 | | 0.210941 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 14 5 5 | 137 234 | (-) 52795 | -0.033178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.197795 Printed all double excitations greater than 0.029618 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2175875237 5.9208577054 2 0.4143811979 11.2758859847 3 0.4190700971 11.4034774222 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.328716053896315 @@ 3 2 -124.131922379675629 @@ 3 3 -124.127233480482019 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1760 % Double Excitation Contribution : 5.8240 % ||T1||/||T2|| : 4.0212 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.900683 | | 3 1 | 2 5 | 126 | | 0.293820 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.057045 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.054752 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.086453 | | 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | 0.051767 | | 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.051767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.194089 Printed all double excitations greater than 0.048266 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6586 % Double Excitation Contribution : 10.3414 % ||T1||/||T2|| : 2.9445 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 | 172 | | 0.303120 | | 1 3 | 2 1 | 173 | | 0.430594 | | 1 3 | 3 1 | 174 | | 0.237121 | | 3 1 | 1 4 | 94 | | -0.643500 | | 3 1 | 2 4 | 95 | | -0.216376 | | 3 1 | 2 5 | 126 | | 0.218683 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.097571 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.103868 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.099287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9340 Printed all single excitations greater than 0.189376 Printed all double excitations greater than 0.064316 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3157 % Double Excitation Contribution : 7.6843 % ||T1||/||T2|| : 3.4661 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 | 172 | | -0.315744 | | 1 3 | 2 1 | 173 | | -0.446696 | | 1 3 | 3 1 | 174 | | -0.245064 | | 3 1 | 1 5 | 125 | | -0.270785 | | 3 1 | 2 5 | 126 | | 0.669965 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.055889 | | 3 1 1 1 | 24 23 3 4 | 86 188 | 42348 | -0.063376 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.100401 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.087021 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.058794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.192162 Printed all double excitations greater than 0.055441 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1188588345 3.2343134118 2 0.3779784674 10.2853172986 3 0.4048367042 11.0161671011 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.427444743070211 @@ 3 2 -124.168325110182820 @@ 3 3 -124.141466873318805 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4260 % Double Excitation Contribution (+/-): 0.0869 % / 0.4871 % ||T1||/||T2|| : 13.1608 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.901508 | | 3 1 | 2 5 | 126 | | 0.398050 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.019668 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.022231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.199425 Printed all double excitations greater than 0.015153 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3799 % Double Excitation Contribution (+/-): 0.5161 % / 2.1039 % ||T1||/||T2|| : 6.0965 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | -0.858855 | | 3 1 | 2 4 | 95 | | -0.325435 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | 0.049355 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.033113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9204 Printed all single excitations greater than 0.197363 Printed all double excitations greater than 0.032373 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8069 % Double Excitation Contribution (+/-): 0.3944 % / 1.7987 % ||T1||/||T2|| : 6.6782 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 | 172 | | 0.466095 | | 1 3 | 2 1 | 173 | | 0.692524 | | 1 3 | 3 1 | 174 | | 0.409255 | | 1 3 | 5 1 | 176 | | 0.210941 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 38 4 5 | 105 258 | (-) 58187 | -0.033178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.197795 Printed all double excitations greater than 0.029618 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 99072 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3108457455 8.4585430118 2 0.3140739082 8.5463857868 3 0.4177057346 11.3663512322 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.235457832014660 @@ 4 2 -124.232229669334203 @@ 4 3 -124.128597842903048 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3073 % Double Excitation Contribution : 9.6927 % ||T1||/||T2|| : 3.0524 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.632949 | | 2 3 | 2 1 | 113 | | 0.207000 | | 3 2 | 1 1 | 81 | | 0.632949 | | 3 2 | 2 1 | 82 | | 0.207000 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.115750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9489 Printed all single excitations greater than 0.190060 Printed all double excitations greater than 0.062266 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7844 % Double Excitation Contribution : 7.2156 % ||T1||/||T2|| : 3.5859 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.642213 | | 2 3 | 2 1 | 113 | | -0.208565 | | 3 2 | 1 1 | 81 | | 0.642213 | | 3 2 | 2 1 | 82 | | 0.208565 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.058978 | | 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.058978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.192649 Printed all double excitations greater than 0.053724 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.7899 % Double Excitation Contribution : 84.2101 % ||T1||/||T2|| : 0.4330 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.104020 | | 3 2 | 1 1 | 81 | | 0.104020 | | 4 1 | 1 5 | 65 | | -0.347469 | | 4 1 | 2 5 | 66 | | 0.103845 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.765777 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.311988 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.311988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.079473 Printed all double excitations greater than 0.183532 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 198002 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3059650647 8.3257329302 2 0.3100543980 8.4370093489 3 0.4031900840 10.9713602865 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.240338512856184 @@ 4 2 -124.236249179590033 @@ 4 3 -124.143113493506448 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4813 % Double Excitation Contribution (+/-): 0.7102 % / 1.8084 % ||T1||/||T2|| : 6.2212 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.656549 | | 2 3 | 2 1 | 113 | | 0.212466 | | 3 2 | 1 1 | 81 | | 0.656549 | | 3 2 | 2 1 | 82 | | 0.212466 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.031855 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.031855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.197465 Printed all double excitations greater than 0.031741 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5599 % Double Excitation Contribution (+/-): 0.7321 % / 2.7079 % ||T1||/||T2|| : 5.2980 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.655030 | | 2 3 | 2 1 | 113 | | -0.212736 | | 3 2 | 1 1 | 81 | | 0.655030 | | 3 2 | 2 1 | 82 | | 0.212736 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.068132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.196530 Printed all double excitations greater than 0.037095 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.4499 % Double Excitation Contribution (+/-): 2.2924 % / 85.2577 % ||T1||/||T2|| : 0.3771 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.236991 | | 3 2 | 1 1 | 81 | | 0.236991 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.761118 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.327084 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.327084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.070569 Printed all double excitations greater than 0.187136 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 337 Number of t2 amplitudes : 118408 Total number of amplitudes in ccsd : 118745 Iter. 1: Coupled cluster RSTAR energy : -124.5463035775496650 Iter. 1: Coupled cluster CC3 energy : -124.5640002732611578 Iter. 2: Coupled cluster CC3 energy : -124.5631022147974534 Iter. 3: Coupled cluster CC3 energy : -124.5640483523223594 Iter. 4: Coupled cluster CC3 energy : -124.5645134512208188 Iter. 5: Coupled cluster CC3 energy : -124.5644804025044579 Iter. 6: Coupled cluster CC3 energy : -124.5644519697455053 Iter. 7: Coupled cluster CC3 energy : -124.5644615940992850 Iter. 8: Coupled cluster CC3 energy : -124.5644598101181799 Iter. 9: Coupled cluster CC3 energy : -124.5644597333594703 Iter. 10: Coupled cluster CC3 energy : -124.5644598296048713 Iter. 11: Coupled cluster CC3 energy : -124.5644597993180014 Iter. 12: Coupled cluster CC3 energy : -124.5644597831350922 Iter. 13: Coupled cluster CC3 energy : -124.5644597728678775 Iter. 14: Coupled cluster CC3 energy : -124.5644597749963651 CC3 energy converged to within 0.10D-07 is -124.564459774996 Final 2-norm of the CC vector function: 8.05586952D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1054801618 Total RSTAR energy: -124.5463035775 Total CC3 energy: -124.5644597750 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 118745 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.368077 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2940223902 8.0007562257 2 0.3075713329 8.3694417126 3 0.3561198992 9.6905154007 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.270437384810208 @@ 1 2 -124.256888442054674 @@ 1 3 -124.208339875842384 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.2664 % Double Excitation Contribution : 14.7336 % ||T1||/||T2|| : 2.4057 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 | 276 | | -0.611130 | | 2 2 | 2 1 | 277 | | -0.212935 | | 3 3 | 1 1 | 307 | | 0.611130 | | 3 3 | 2 1 | 308 | | 0.212935 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 5 | 276 223 | 38173 | -0.083678 | | 3 1 3 1 | 1 3 1 5 | 307 223 | 47194 | 0.083678 | | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.098840 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.098840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9334 Printed all single excitations greater than 0.184680 Printed all double excitations greater than 0.076769 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.7403 % Double Excitation Contribution : 14.2597 % ||T1||/||T2|| : 2.4521 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.253481 | | 1 1 | 2 5 | 222 | | 0.388124 | | 1 1 | 3 5 | 223 | | 0.233583 | | 2 2 | 1 1 | 276 | | 0.498785 | | 3 3 | 1 1 | 307 | | 0.498785 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.086639 | | 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.154850 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.086639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8978 Printed all single excitations greater than 0.185192 Printed all double excitations greater than 0.075524 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.7346 % Double Excitation Contribution : 13.2654 % ||T1||/||T2|| : 2.5570 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.817139 | | 2 2 | 1 1 | 276 | | -0.229749 | | 3 3 | 1 1 | 307 | | -0.229749 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.086728 | | 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | 0.075884 | | 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | -0.103821 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.121179 | | 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | -0.103821 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.121179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9151 Printed all single excitations greater than 0.186263 Printed all double excitations greater than 0.072843 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= 0.356120 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294151 8.004250 2 0.307793 8.375483 3 0.356202 9.692746 Converged root to diff. -0.000082 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.208257907965901 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.3197 % Double Excitation Contribution : 14.6803 % ||T1||/||T2|| : 2.4108 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 | 276 | | -0.611337 | | 2 2 | 2 1 | 277 | | -0.212959 | | 3 3 | 1 1 | 307 | | 0.611337 | | 3 3 | 2 1 | 308 | | 0.212959 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 5 | 276 223 | 38173 | -0.083504 | | 3 1 3 1 | 1 3 1 5 | 307 223 | 47194 | 0.083504 | | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.098454 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.098454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9335 Printed all single excitations greater than 0.184737 Printed all double excitations greater than 0.076630 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.8304 % Double Excitation Contribution : 14.1696 % ||T1||/||T2|| : 2.4612 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.253275 | | 1 1 | 2 5 | 222 | | 0.388859 | | 1 1 | 3 5 | 223 | | 0.233731 | | 2 2 | 1 1 | 276 | | 0.498995 | | 3 3 | 1 1 | 307 | | 0.498995 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.086205 | | 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.153847 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.086205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8981 Printed all single excitations greater than 0.185289 Printed all double excitations greater than 0.075285 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.7528 % Double Excitation Contribution : 13.2472 % ||T1||/||T2|| : 2.5591 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.816526 | | 2 2 | 1 1 | 276 | | -0.230851 | | 3 3 | 1 1 | 307 | | -0.230851 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.086609 | | 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | 0.075644 | | 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | -0.103748 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.121132 | | 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | -0.103748 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.121132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9151 Printed all single excitations greater than 0.186282 Printed all double excitations greater than 0.072793 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= 0.307793 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294668 8.018329 2 0.308639 8.398492 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= 0.308639 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294659 8.018078 2 0.308630 8.398258 Converged root to diff. 0.000009 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.255829453927561 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.5377 % Double Excitation Contribution : 14.4623 % ||T1||/||T2|| : 2.4320 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 | 276 | | -0.612232 | | 2 2 | 2 1 | 277 | | -0.212908 | | 3 3 | 1 1 | 307 | | 0.612232 | | 3 3 | 2 1 | 308 | | 0.212908 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 5 | 276 223 | 38173 | -0.082815 | | 3 1 3 1 | 1 3 1 5 | 307 223 | 47194 | 0.082815 | | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.097042 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.097042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9343 Printed all single excitations greater than 0.184973 Printed all double excitations greater than 0.076059 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.1741 % Double Excitation Contribution : 13.8259 % ||T1||/||T2|| : 2.4966 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.252207 | | 1 1 | 2 5 | 222 | | 0.391599 | | 1 1 | 3 5 | 223 | | 0.234298 | | 2 2 | 1 1 | 276 | | 0.499886 | | 3 3 | 1 1 | 307 | | 0.499886 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.084549 | | 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.150081 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.084549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8991 Printed all single excitations greater than 0.185660 Printed all double excitations greater than 0.074366 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.294659 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294799 8.021902 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.294799 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294799 8.021892 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 -124.269660665620748 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.5960 % Double Excitation Contribution : 14.4040 % ||T1||/||T2|| : 2.4377 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 | 276 | | -0.612458 | | 2 2 | 2 1 | 277 | | -0.212935 | | 3 3 | 1 1 | 307 | | 0.612458 | | 3 3 | 2 1 | 308 | | 0.212935 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 5 | 276 223 | 38173 | -0.082632 | | 3 1 3 1 | 1 3 1 5 | 307 223 | 47194 | 0.082632 | | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.096626 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.096626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9345 Printed all single excitations greater than 0.185036 Printed all double excitations greater than 0.075905 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 237153 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.305965 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2784318334 7.5765155945 2 0.2848440419 7.7510006632 3 0.2925672113 7.9611587939 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.286027941610612 @@ 1 2 -124.279615733126192 @@ 1 3 -124.271892563696838 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5634 % Double Excitation Contribution (+/-): 0.3241 % / 1.1125 % ||T1||/||T2|| : 8.2830 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.434822 | | 1 1 | 2 5 | 222 | | 0.682533 | | 1 1 | 3 5 | 223 | | 0.542951 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 168 166 | (-) 14194 | 0.009723 | | 1 1 1 1 | 8 1 4 4 | 173 166 | (-) 15044 | 0.005726 | | 1 1 1 1 | 3 1 5 4 | 223 166 | (+) 24919 | -0.004975 | | 1 1 1 1 | 3 1 5 4 | 223 166 | (-) 24919 | -0.008678 | | 1 1 1 1 | 5 1 5 4 | 225 166 | (+) 25366 | -0.004903 | | 1 1 1 1 | 3 2 4 4 | 168 167 | (-) 14195 | 0.008788 | | 1 1 1 1 | 8 2 4 4 | 173 167 | (-) 15045 | 0.007762 | | 1 1 1 1 | 1 2 5 4 | 221 167 | (-) 24477 | -0.008003 | | 1 1 1 1 | 2 2 5 4 | 222 167 | (-) 24698 | -0.010468 | | 1 1 1 1 | 3 2 5 4 | 223 167 | (+) 24920 | -0.011248 | | 1 1 1 1 | 3 2 5 4 | 223 167 | (-) 24920 | -0.013738 | | 1 1 1 1 | 5 2 5 4 | 225 167 | (+) 25367 | -0.006158 | | 1 1 1 1 | 8 2 5 4 | 228 167 | (+) 26045 | -0.005692 | | 1 1 1 1 | 1 3 5 4 | 221 168 | (-) 24478 | -0.007138 | | 1 1 1 1 | 2 3 5 4 | 222 168 | (-) 24699 | -0.005838 | | 1 1 1 1 | 3 3 5 4 | 223 168 | (-) 24921 | -0.009656 | | 1 1 1 1 | 1 5 5 4 | 221 170 | (-) 24480 | -0.004994 | | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.019309 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.009861 | | 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | 0.006323 | | 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | 0.010287 | | 1 1 1 1 | 11 1 5 5 | 231 221 | (-) 26786 | 0.005429 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.017571 | | 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | 0.007315 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.009231 | | 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | 0.010920 | | 1 1 1 1 | 11 2 5 5 | 231 222 | (-) 26787 | 0.008077 | | 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | 0.009686 | | 1 1 1 1 | 13 3 5 5 | 233 223 | (-) 27251 | 0.009480 | | 2 1 2 1 | 1 1 1 4 | 276 166 | (+) 38116 | 0.008228 | | 2 1 2 1 | 1 1 1 4 | 276 166 | (-) 38116 | 0.009757 | | 2 1 2 1 | 1 2 1 4 | 276 167 | (+) 38117 | 0.011698 | | 2 1 2 1 | 1 2 1 4 | 276 167 | (-) 38117 | 0.017916 | | 2 1 2 1 | 2 2 1 4 | 277 167 | (-) 38393 | 0.007633 | | 2 1 2 1 | 3 2 1 4 | 278 167 | (+) 38670 | 0.005085 | | 2 1 2 1 | 3 2 1 4 | 278 167 | (-) 38670 | 0.006830 | | 2 1 2 1 | 5 2 1 4 | 280 167 | (-) 39227 | -0.004971 | | 2 1 2 1 | 1 3 1 4 | 276 168 | (+) 38118 | 0.007466 | | 2 1 2 1 | 1 3 1 4 | 276 168 | (-) 38118 | 0.014855 | | 2 1 2 1 | 2 3 1 4 | 277 168 | (-) 38394 | 0.005547 | | 2 1 2 1 | 3 3 1 4 | 278 168 | (-) 38671 | 0.005778 | | 2 1 2 1 | 1 1 1 5 | 276 221 | (+) 38171 | 0.008692 | | 2 1 2 1 | 1 1 1 5 | 276 221 | (-) 38171 | 0.006741 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (+) 38447 | 0.006199 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.006183 | | 2 1 2 1 | 1 2 1 5 | 276 222 | (+) 38172 | 0.012346 | | 2 1 2 1 | 1 2 1 5 | 276 222 | (-) 38172 | 0.011442 | | 2 1 2 1 | 2 2 1 5 | 277 222 | (+) 38448 | 0.007214 | | 2 1 2 1 | 2 2 1 5 | 277 222 | (-) 38448 | 0.009458 | | 2 1 2 1 | 4 2 1 5 | 279 222 | (-) 39003 | 0.004958 | | 2 1 2 1 | 1 3 1 5 | 276 223 | (+) 38173 | 0.009973 | | 2 1 2 1 | 5 3 1 5 | 280 223 | (-) 39283 | -0.005010 | | 2 1 2 1 | 1 5 1 5 | 276 225 | (+) 38175 | 0.007824 | | 2 1 2 1 | 1 5 1 5 | 276 225 | (-) 38175 | 0.005796 | | 2 1 2 1 | 1 6 1 5 | 276 226 | (+) 38176 | -0.005007 | | 2 1 2 1 | 5 8 1 5 | 280 228 | (-) 39288 | -0.004920 | | 3 1 3 1 | 1 1 1 4 | 307 166 | (+) 47137 | 0.008228 | | 3 1 3 1 | 1 1 1 4 | 307 166 | (-) 47137 | 0.009757 | | 3 1 3 1 | 1 2 1 4 | 307 167 | (+) 47138 | 0.011698 | | 3 1 3 1 | 1 2 1 4 | 307 167 | (-) 47138 | 0.017916 | | 3 1 3 1 | 2 2 1 4 | 308 167 | (-) 47445 | 0.007633 | | 3 1 3 1 | 3 2 1 4 | 309 167 | (+) 47753 | 0.005085 | | 3 1 3 1 | 3 2 1 4 | 309 167 | (-) 47753 | 0.006830 | | 3 1 3 1 | 5 2 1 4 | 311 167 | (-) 48372 | -0.004971 | | 3 1 3 1 | 1 3 1 4 | 307 168 | (+) 47139 | 0.007466 | | 3 1 3 1 | 1 3 1 4 | 307 168 | (-) 47139 | 0.014855 | | 3 1 3 1 | 2 3 1 4 | 308 168 | (-) 47446 | 0.005547 | | 3 1 3 1 | 3 3 1 4 | 309 168 | (-) 47754 | 0.005778 | | 3 1 3 1 | 1 1 1 5 | 307 221 | (+) 47192 | 0.008692 | | 3 1 3 1 | 1 1 1 5 | 307 221 | (-) 47192 | 0.006741 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (+) 47499 | 0.006199 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.006183 | | 3 1 3 1 | 1 2 1 5 | 307 222 | (+) 47193 | 0.012346 | | 3 1 3 1 | 1 2 1 5 | 307 222 | (-) 47193 | 0.011442 | | 3 1 3 1 | 2 2 1 5 | 308 222 | (+) 47500 | 0.007214 | | 3 1 3 1 | 2 2 1 5 | 308 222 | (-) 47500 | 0.009458 | | 3 1 3 1 | 4 2 1 5 | 310 222 | (-) 48117 | 0.004958 | | 3 1 3 1 | 1 3 1 5 | 307 223 | (+) 47194 | 0.009973 | | 3 1 3 1 | 5 3 1 5 | 311 223 | (-) 48428 | -0.005010 | | 3 1 3 1 | 1 5 1 5 | 307 225 | (+) 47196 | 0.007824 | | 3 1 3 1 | 1 5 1 5 | 307 225 | (-) 47196 | 0.005796 | | 3 1 3 1 | 1 6 1 5 | 307 226 | (+) 47197 | -0.005007 | | 3 1 3 1 | 5 8 1 5 | 311 228 | (-) 48433 | -0.004920 | | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.007506 | | 2 2 1 1 | 1 1 5 4 | 125 94 | (-) 64797 | 0.016817 | | 2 2 1 1 | 2 1 5 4 | 126 94 | (-) 64922 | 0.007681 | | 2 2 1 1 | 3 1 5 4 | 127 94 | (-) 65048 | 0.009283 | | 2 2 1 1 | 6 1 5 4 | 130 94 | (-) 65432 | 0.005822 | | 2 2 1 1 | 1 2 5 4 | 125 95 | (-) 64798 | 0.010465 | | 2 2 1 1 | 2 2 5 4 | 126 95 | (-) 64923 | 0.005020 | | 2 2 1 1 | 3 2 5 4 | 127 95 | (-) 65049 | 0.006064 | | 2 2 1 1 | 1 3 5 4 | 125 96 | (-) 64799 | 0.005294 | | 2 2 1 1 | 1 6 5 4 | 125 99 | (-) 64802 | 0.005083 | | 2 2 1 1 | 3 1 5 5 | 127 125 | (-) 65079 | 0.014051 | | 2 2 1 1 | 6 1 5 5 | 130 125 | (-) 65463 | 0.007094 | | 2 2 1 1 | 3 2 5 5 | 127 126 | (-) 65080 | 0.007371 | | 1 2 2 1 | 2 1 1 4 | 157 94 | (-) 69293 | -0.005004 | | 1 2 2 1 | 1 1 1 5 | 156 125 | (-) 69168 | -0.010042 | | 1 2 2 1 | 2 1 1 5 | 157 125 | (-) 69324 | -0.012992 | | 1 2 2 1 | 3 1 1 5 | 158 125 | (-) 69481 | -0.008702 | | 1 2 2 1 | 2 2 1 5 | 157 126 | (-) 69325 | -0.006825 | | 1 2 2 1 | 3 2 1 5 | 158 126 | (-) 69482 | -0.005469 | | 3 3 1 1 | 1 1 5 4 | 125 94 | (-) 90448 | 0.016817 | | 3 3 1 1 | 2 1 5 4 | 126 94 | (-) 90573 | 0.007681 | | 3 3 1 1 | 3 1 5 4 | 127 94 | (-) 90699 | 0.009283 | | 3 3 1 1 | 6 1 5 4 | 130 94 | (-) 91083 | 0.005822 | | 3 3 1 1 | 1 2 5 4 | 125 95 | (-) 90449 | 0.010465 | | 3 3 1 1 | 2 2 5 4 | 126 95 | (-) 90574 | 0.005020 | | 3 3 1 1 | 3 2 5 4 | 127 95 | (-) 90700 | 0.006064 | | 3 3 1 1 | 1 3 5 4 | 125 96 | (-) 90450 | 0.005294 | | 3 3 1 1 | 1 6 5 4 | 125 99 | (-) 90453 | 0.005083 | | 3 3 1 1 | 3 1 5 5 | 127 125 | (-) 90730 | 0.014051 | | 3 3 1 1 | 6 1 5 5 | 130 125 | (-) 91114 | 0.007094 | | 3 3 1 1 | 3 2 5 5 | 127 126 | (-) 90731 | 0.007371 | | 1 3 3 1 | 2 1 1 4 | 173 94 | (-) 97576 | -0.005004 | | 1 3 3 1 | 1 1 1 5 | 172 125 | (-) 97435 | -0.010042 | | 1 3 3 1 | 2 1 1 5 | 173 125 | (-) 97607 | -0.012992 | | 1 3 3 1 | 3 1 1 5 | 174 125 | (-) 97780 | -0.008702 | | 1 3 3 1 | 2 2 1 5 | 173 126 | (-) 97608 | -0.006825 | | 1 3 3 1 | 3 2 1 5 | 174 126 | (-) 97781 | -0.005469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.198558 Printed all double excitations greater than 0.004794 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2225 % Double Excitation Contribution (+/-): 2.3141 % / 2.4635 % ||T1||/||T2|| : 4.4645 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 | 276 | | 0.641590 | | 2 2 | 2 1 | 277 | | 0.219255 | | 3 3 | 1 1 | 307 | | 0.641590 | | 3 3 | 2 1 | 308 | | 0.219255 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 5 | 276 223 | (+) 38173 | 0.045075 | | 3 1 3 1 | 1 3 1 5 | 307 223 | (+) 47194 | 0.045075 | | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.080522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.195164 Printed all double excitations greater than 0.043715 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9398 % Double Excitation Contribution (+/-): 1.3924 % / 3.6678 % ||T1||/||T2|| : 4.3315 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 | 276 | | -0.644549 | | 2 2 | 2 1 | 277 | | -0.220955 | | 3 3 | 1 1 | 307 | | 0.644549 | | 3 3 | 2 1 | 308 | | 0.220955 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 5 | 276 223 | (+) 38173 | -0.045145 | | 3 1 3 1 | 1 3 1 5 | 307 223 | (+) 47194 | 0.045145 | | 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | 0.089337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.194874 Printed all double excitations greater than 0.044990 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= 0.292567 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278495 7.578226 2 0.284918 7.753001 3 0.292663 7.963763 Converged root to diff. -0.000096 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.271796849109705 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5654 % Double Excitation Contribution (+/-): 0.3233 % / 1.1113 % ||T1||/||T2|| : 8.2889 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.434838 | | 1 1 | 2 5 | 222 | | 0.682538 | | 1 1 | 3 5 | 223 | | 0.542978 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 168 166 | (-) 14194 | 0.009713 | | 1 1 1 1 | 8 1 4 4 | 173 166 | (-) 15044 | 0.005723 | | 1 1 1 1 | 3 1 5 4 | 223 166 | (+) 24919 | -0.004972 | | 1 1 1 1 | 3 1 5 4 | 223 166 | (-) 24919 | -0.008674 | | 1 1 1 1 | 5 1 5 4 | 225 166 | (+) 25366 | -0.004900 | | 1 1 1 1 | 3 2 4 4 | 168 167 | (-) 14195 | 0.008779 | | 1 1 1 1 | 8 2 4 4 | 173 167 | (-) 15045 | 0.007757 | | 1 1 1 1 | 1 2 5 4 | 221 167 | (-) 24477 | -0.008004 | | 1 1 1 1 | 2 2 5 4 | 222 167 | (-) 24698 | -0.010461 | | 1 1 1 1 | 3 2 5 4 | 223 167 | (+) 24920 | -0.011239 | | 1 1 1 1 | 3 2 5 4 | 223 167 | (-) 24920 | -0.013733 | | 1 1 1 1 | 5 2 5 4 | 225 167 | (+) 25367 | -0.006152 | | 1 1 1 1 | 8 2 5 4 | 228 167 | (+) 26045 | -0.005689 | | 1 1 1 1 | 1 3 5 4 | 221 168 | (-) 24478 | -0.007135 | | 1 1 1 1 | 2 3 5 4 | 222 168 | (-) 24699 | -0.005837 | | 1 1 1 1 | 3 3 5 4 | 223 168 | (-) 24921 | -0.009655 | | 1 1 1 1 | 1 5 5 4 | 221 170 | (-) 24480 | -0.004992 | | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.019303 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.009857 | | 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | 0.006323 | | 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | 0.010286 | | 1 1 1 1 | 11 1 5 5 | 231 221 | (-) 26786 | 0.005429 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.017570 | | 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | 0.007313 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.009231 | | 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | 0.010918 | | 1 1 1 1 | 11 2 5 5 | 231 222 | (-) 26787 | 0.008076 | | 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | 0.009685 | | 1 1 1 1 | 13 3 5 5 | 233 223 | (-) 27251 | 0.009479 | | 2 1 2 1 | 1 1 1 4 | 276 166 | (+) 38116 | 0.008209 | | 2 1 2 1 | 1 1 1 4 | 276 166 | (-) 38116 | 0.009738 | | 2 1 2 1 | 1 2 1 4 | 276 167 | (+) 38117 | 0.011677 | | 2 1 2 1 | 1 2 1 4 | 276 167 | (-) 38117 | 0.017876 | | 2 1 2 1 | 2 2 1 4 | 277 167 | (-) 38393 | 0.007620 | | 2 1 2 1 | 3 2 1 4 | 278 167 | (+) 38670 | 0.005080 | | 2 1 2 1 | 3 2 1 4 | 278 167 | (-) 38670 | 0.006822 | | 2 1 2 1 | 5 2 1 4 | 280 167 | (-) 39227 | -0.004967 | | 2 1 2 1 | 1 3 1 4 | 276 168 | (+) 38118 | 0.007462 | | 2 1 2 1 | 1 3 1 4 | 276 168 | (-) 38118 | 0.014824 | | 2 1 2 1 | 2 3 1 4 | 277 168 | (-) 38394 | 0.005535 | | 2 1 2 1 | 3 3 1 4 | 278 168 | (-) 38671 | 0.005773 | | 2 1 2 1 | 1 1 1 5 | 276 221 | (+) 38171 | 0.008679 | | 2 1 2 1 | 1 1 1 5 | 276 221 | (-) 38171 | 0.006744 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (+) 38447 | 0.006189 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.006181 | | 2 1 2 1 | 1 2 1 5 | 276 222 | (+) 38172 | 0.012328 | | 2 1 2 1 | 1 2 1 5 | 276 222 | (-) 38172 | 0.011445 | | 2 1 2 1 | 2 2 1 5 | 277 222 | (+) 38448 | 0.007204 | | 2 1 2 1 | 2 2 1 5 | 277 222 | (-) 38448 | 0.009450 | | 2 1 2 1 | 4 2 1 5 | 279 222 | (-) 39003 | 0.004953 | | 2 1 2 1 | 1 3 1 5 | 276 223 | (+) 38173 | 0.009954 | | 2 1 2 1 | 5 3 1 5 | 280 223 | (-) 39283 | -0.005010 | | 2 1 2 1 | 1 5 1 5 | 276 225 | (+) 38175 | 0.007816 | | 2 1 2 1 | 1 5 1 5 | 276 225 | (-) 38175 | 0.005797 | | 2 1 2 1 | 1 6 1 5 | 276 226 | (+) 38176 | -0.005002 | | 2 1 2 1 | 5 8 1 5 | 280 228 | (-) 39288 | -0.004919 | | 3 1 3 1 | 1 1 1 4 | 307 166 | (+) 47137 | 0.008209 | | 3 1 3 1 | 1 1 1 4 | 307 166 | (-) 47137 | 0.009738 | | 3 1 3 1 | 1 2 1 4 | 307 167 | (+) 47138 | 0.011677 | | 3 1 3 1 | 1 2 1 4 | 307 167 | (-) 47138 | 0.017876 | | 3 1 3 1 | 2 2 1 4 | 308 167 | (-) 47445 | 0.007620 | | 3 1 3 1 | 3 2 1 4 | 309 167 | (+) 47753 | 0.005080 | | 3 1 3 1 | 3 2 1 4 | 309 167 | (-) 47753 | 0.006822 | | 3 1 3 1 | 5 2 1 4 | 311 167 | (-) 48372 | -0.004967 | | 3 1 3 1 | 1 3 1 4 | 307 168 | (+) 47139 | 0.007462 | | 3 1 3 1 | 1 3 1 4 | 307 168 | (-) 47139 | 0.014824 | | 3 1 3 1 | 2 3 1 4 | 308 168 | (-) 47446 | 0.005535 | | 3 1 3 1 | 3 3 1 4 | 309 168 | (-) 47754 | 0.005773 | | 3 1 3 1 | 1 1 1 5 | 307 221 | (+) 47192 | 0.008679 | | 3 1 3 1 | 1 1 1 5 | 307 221 | (-) 47192 | 0.006744 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (+) 47499 | 0.006189 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.006181 | | 3 1 3 1 | 1 2 1 5 | 307 222 | (+) 47193 | 0.012328 | | 3 1 3 1 | 1 2 1 5 | 307 222 | (-) 47193 | 0.011445 | | 3 1 3 1 | 2 2 1 5 | 308 222 | (+) 47500 | 0.007204 | | 3 1 3 1 | 2 2 1 5 | 308 222 | (-) 47500 | 0.009450 | | 3 1 3 1 | 4 2 1 5 | 310 222 | (-) 48117 | 0.004953 | | 3 1 3 1 | 1 3 1 5 | 307 223 | (+) 47194 | 0.009954 | | 3 1 3 1 | 5 3 1 5 | 311 223 | (-) 48428 | -0.005010 | | 3 1 3 1 | 1 5 1 5 | 307 225 | (+) 47196 | 0.007816 | | 3 1 3 1 | 1 5 1 5 | 307 225 | (-) 47196 | 0.005797 | | 3 1 3 1 | 1 6 1 5 | 307 226 | (+) 47197 | -0.005002 | | 3 1 3 1 | 5 8 1 5 | 311 228 | (-) 48433 | -0.004919 | | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.007448 | | 2 2 1 1 | 1 1 5 4 | 125 94 | (-) 64797 | 0.016802 | | 2 2 1 1 | 2 1 5 4 | 126 94 | (-) 64922 | 0.007677 | | 2 2 1 1 | 3 1 5 4 | 127 94 | (-) 65048 | 0.009282 | | 2 2 1 1 | 6 1 5 4 | 130 94 | (-) 65432 | 0.005823 | | 2 2 1 1 | 1 2 5 4 | 125 95 | (-) 64798 | 0.010460 | | 2 2 1 1 | 2 2 5 4 | 126 95 | (-) 64923 | 0.005020 | | 2 2 1 1 | 3 2 5 4 | 127 95 | (-) 65049 | 0.006063 | | 2 2 1 1 | 1 3 5 4 | 125 96 | (-) 64799 | 0.005290 | | 2 2 1 1 | 1 6 5 4 | 125 99 | (-) 64802 | 0.005082 | | 2 2 1 1 | 3 1 5 5 | 127 125 | (-) 65079 | 0.014049 | | 2 2 1 1 | 6 1 5 5 | 130 125 | (-) 65463 | 0.007094 | | 2 2 1 1 | 3 2 5 5 | 127 126 | (-) 65080 | 0.007370 | | 1 2 2 1 | 2 1 1 4 | 157 94 | (-) 69293 | -0.005004 | | 1 2 2 1 | 1 1 1 5 | 156 125 | (-) 69168 | -0.010032 | | 1 2 2 1 | 2 1 1 5 | 157 125 | (-) 69324 | -0.012985 | | 1 2 2 1 | 3 1 1 5 | 158 125 | (-) 69481 | -0.008699 | | 1 2 2 1 | 2 2 1 5 | 157 126 | (-) 69325 | -0.006823 | | 1 2 2 1 | 3 2 1 5 | 158 126 | (-) 69482 | -0.005469 | | 3 3 1 1 | 1 1 5 4 | 125 94 | (-) 90448 | 0.016802 | | 3 3 1 1 | 2 1 5 4 | 126 94 | (-) 90573 | 0.007677 | | 3 3 1 1 | 3 1 5 4 | 127 94 | (-) 90699 | 0.009282 | | 3 3 1 1 | 6 1 5 4 | 130 94 | (-) 91083 | 0.005823 | | 3 3 1 1 | 1 2 5 4 | 125 95 | (-) 90449 | 0.010460 | | 3 3 1 1 | 2 2 5 4 | 126 95 | (-) 90574 | 0.005020 | | 3 3 1 1 | 3 2 5 4 | 127 95 | (-) 90700 | 0.006063 | | 3 3 1 1 | 1 3 5 4 | 125 96 | (-) 90450 | 0.005290 | | 3 3 1 1 | 1 6 5 4 | 125 99 | (-) 90453 | 0.005082 | | 3 3 1 1 | 3 1 5 5 | 127 125 | (-) 90730 | 0.014049 | | 3 3 1 1 | 6 1 5 5 | 130 125 | (-) 91114 | 0.007094 | | 3 3 1 1 | 3 2 5 5 | 127 126 | (-) 90731 | 0.007370 | | 1 3 3 1 | 2 1 1 4 | 173 94 | (-) 97576 | -0.005004 | | 1 3 3 1 | 1 1 1 5 | 172 125 | (-) 97435 | -0.010032 | | 1 3 3 1 | 2 1 1 5 | 173 125 | (-) 97607 | -0.012985 | | 1 3 3 1 | 3 1 1 5 | 174 125 | (-) 97780 | -0.008699 | | 1 3 3 1 | 2 2 1 5 | 173 126 | (-) 97608 | -0.006823 | | 1 3 3 1 | 3 2 1 5 | 174 126 | (-) 97781 | -0.005469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.198560 Printed all double excitations greater than 0.004791 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2456 % Double Excitation Contribution (+/-): 2.2987 % / 2.4558 % ||T1||/||T2|| : 4.4758 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 | 276 | | 0.641699 | | 2 2 | 2 1 | 277 | | 0.219273 | | 3 3 | 1 1 | 307 | | 0.641699 | | 3 3 | 2 1 | 308 | | 0.219273 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 5 | 276 223 | (+) 38173 | 0.044987 | | 3 1 3 1 | 1 3 1 5 | 307 223 | (+) 47194 | 0.044987 | | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.080045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.195188 Printed all double excitations greater than 0.043609 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9643 % Double Excitation Contribution (+/-): 1.3862 % / 3.6495 % ||T1||/||T2|| : 4.3426 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 | 276 | | -0.644650 | | 2 2 | 2 1 | 277 | | -0.220936 | | 3 3 | 1 1 | 307 | | 0.644650 | | 3 3 | 2 1 | 308 | | 0.220936 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 5 | 276 223 | (+) 38173 | -0.045042 | | 3 1 3 1 | 1 3 1 5 | 307 223 | (+) 47194 | 0.045042 | | 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | 0.088866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.194899 Printed all double excitations greater than 0.044881 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= 0.284918 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278540 7.579449 2 0.284968 7.754386 Converged root to diff. -0.000051 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.279491322747603 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5681 % Double Excitation Contribution (+/-): 0.3225 % / 1.1094 % ||T1||/||T2|| : 8.2968 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.434815 | | 1 1 | 2 5 | 222 | | 0.682507 | | 1 1 | 3 5 | 223 | | 0.543030 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 168 166 | (-) 14194 | 0.009709 | | 1 1 1 1 | 8 1 4 4 | 173 166 | (-) 15044 | 0.005723 | | 1 1 1 1 | 3 1 5 4 | 223 166 | (+) 24919 | -0.004969 | | 1 1 1 1 | 3 1 5 4 | 223 166 | (-) 24919 | -0.008672 | | 1 1 1 1 | 5 1 5 4 | 225 166 | (+) 25366 | -0.004897 | | 1 1 1 1 | 3 2 4 4 | 168 167 | (-) 14195 | 0.008773 | | 1 1 1 1 | 8 2 4 4 | 173 167 | (-) 15045 | 0.007758 | | 1 1 1 1 | 1 2 5 4 | 221 167 | (-) 24477 | -0.008001 | | 1 1 1 1 | 2 2 5 4 | 222 167 | (-) 24698 | -0.010452 | | 1 1 1 1 | 3 2 5 4 | 223 167 | (+) 24920 | -0.011230 | | 1 1 1 1 | 3 2 5 4 | 223 167 | (-) 24920 | -0.013729 | | 1 1 1 1 | 5 2 5 4 | 225 167 | (+) 25367 | -0.006147 | | 1 1 1 1 | 8 2 5 4 | 228 167 | (+) 26045 | -0.005688 | | 1 1 1 1 | 1 3 5 4 | 221 168 | (-) 24478 | -0.007128 | | 1 1 1 1 | 2 3 5 4 | 222 168 | (-) 24699 | -0.005830 | | 1 1 1 1 | 3 3 5 4 | 223 168 | (-) 24921 | -0.009652 | | 1 1 1 1 | 1 5 5 4 | 221 170 | (-) 24480 | -0.004989 | | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.019295 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.009849 | | 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | 0.006322 | | 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | 0.010282 | | 1 1 1 1 | 11 1 5 5 | 231 221 | (-) 26786 | 0.005429 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.017565 | | 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | 0.007312 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.009229 | | 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | 0.010916 | | 1 1 1 1 | 11 2 5 5 | 231 222 | (-) 26787 | 0.008075 | | 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | 0.009682 | | 1 1 1 1 | 13 3 5 5 | 233 223 | (-) 27251 | 0.009478 | | 2 1 2 1 | 1 1 1 4 | 276 166 | (+) 38116 | 0.008188 | | 2 1 2 1 | 1 1 1 4 | 276 166 | (-) 38116 | 0.009713 | | 2 1 2 1 | 1 2 1 4 | 276 167 | (+) 38117 | 0.011645 | | 2 1 2 1 | 1 2 1 4 | 276 167 | (-) 38117 | 0.017838 | | 2 1 2 1 | 2 2 1 4 | 277 167 | (-) 38393 | 0.007603 | | 2 1 2 1 | 3 2 1 4 | 278 167 | (+) 38670 | 0.005074 | | 2 1 2 1 | 3 2 1 4 | 278 167 | (-) 38670 | 0.006817 | | 2 1 2 1 | 5 2 1 4 | 280 167 | (-) 39227 | -0.004969 | | 2 1 2 1 | 1 3 1 4 | 276 168 | (+) 38118 | 0.007444 | | 2 1 2 1 | 1 3 1 4 | 276 168 | (-) 38118 | 0.014805 | | 2 1 2 1 | 2 3 1 4 | 277 168 | (-) 38394 | 0.005529 | | 2 1 2 1 | 3 3 1 4 | 278 168 | (-) 38671 | 0.005769 | | 2 1 2 1 | 1 1 1 5 | 276 221 | (+) 38171 | 0.008663 | | 2 1 2 1 | 1 1 1 5 | 276 221 | (-) 38171 | 0.006720 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (+) 38447 | 0.006177 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.006163 | | 2 1 2 1 | 1 2 1 5 | 276 222 | (+) 38172 | 0.012307 | | 2 1 2 1 | 1 2 1 5 | 276 222 | (-) 38172 | 0.011414 | | 2 1 2 1 | 2 2 1 5 | 277 222 | (+) 38448 | 0.007189 | | 2 1 2 1 | 2 2 1 5 | 277 222 | (-) 38448 | 0.009428 | | 2 1 2 1 | 4 2 1 5 | 279 222 | (-) 39003 | 0.004944 | | 2 1 2 1 | 1 3 1 5 | 276 223 | (+) 38173 | 0.009946 | | 2 1 2 1 | 5 3 1 5 | 280 223 | (-) 39283 | -0.005009 | | 2 1 2 1 | 1 5 1 5 | 276 225 | (+) 38175 | 0.007809 | | 2 1 2 1 | 1 5 1 5 | 276 225 | (-) 38175 | 0.005790 | | 2 1 2 1 | 1 6 1 5 | 276 226 | (+) 38176 | -0.004998 | | 2 1 2 1 | 5 8 1 5 | 280 228 | (-) 39288 | -0.004918 | | 3 1 3 1 | 1 1 1 4 | 307 166 | (+) 47137 | 0.008188 | | 3 1 3 1 | 1 1 1 4 | 307 166 | (-) 47137 | 0.009713 | | 3 1 3 1 | 1 2 1 4 | 307 167 | (+) 47138 | 0.011645 | | 3 1 3 1 | 1 2 1 4 | 307 167 | (-) 47138 | 0.017838 | | 3 1 3 1 | 2 2 1 4 | 308 167 | (-) 47445 | 0.007603 | | 3 1 3 1 | 3 2 1 4 | 309 167 | (+) 47753 | 0.005074 | | 3 1 3 1 | 3 2 1 4 | 309 167 | (-) 47753 | 0.006817 | | 3 1 3 1 | 5 2 1 4 | 311 167 | (-) 48372 | -0.004969 | | 3 1 3 1 | 1 3 1 4 | 307 168 | (+) 47139 | 0.007444 | | 3 1 3 1 | 1 3 1 4 | 307 168 | (-) 47139 | 0.014805 | | 3 1 3 1 | 2 3 1 4 | 308 168 | (-) 47446 | 0.005529 | | 3 1 3 1 | 3 3 1 4 | 309 168 | (-) 47754 | 0.005769 | | 3 1 3 1 | 1 1 1 5 | 307 221 | (+) 47192 | 0.008663 | | 3 1 3 1 | 1 1 1 5 | 307 221 | (-) 47192 | 0.006720 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (+) 47499 | 0.006177 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.006163 | | 3 1 3 1 | 1 2 1 5 | 307 222 | (+) 47193 | 0.012307 | | 3 1 3 1 | 1 2 1 5 | 307 222 | (-) 47193 | 0.011414 | | 3 1 3 1 | 2 2 1 5 | 308 222 | (+) 47500 | 0.007189 | | 3 1 3 1 | 2 2 1 5 | 308 222 | (-) 47500 | 0.009428 | | 3 1 3 1 | 4 2 1 5 | 310 222 | (-) 48117 | 0.004944 | | 3 1 3 1 | 1 3 1 5 | 307 223 | (+) 47194 | 0.009946 | | 3 1 3 1 | 5 3 1 5 | 311 223 | (-) 48428 | -0.005009 | | 3 1 3 1 | 1 5 1 5 | 307 225 | (+) 47196 | 0.007809 | | 3 1 3 1 | 1 5 1 5 | 307 225 | (-) 47196 | 0.005790 | | 3 1 3 1 | 1 6 1 5 | 307 226 | (+) 47197 | -0.004998 | | 3 1 3 1 | 5 8 1 5 | 311 228 | (-) 48433 | -0.004918 | | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.007433 | | 2 2 1 1 | 1 1 5 4 | 125 94 | (-) 64797 | 0.016773 | | 2 2 1 1 | 2 1 5 4 | 126 94 | (-) 64922 | 0.007667 | | 2 2 1 1 | 3 1 5 4 | 127 94 | (-) 65048 | 0.009280 | | 2 2 1 1 | 6 1 5 4 | 130 94 | (-) 65432 | 0.005823 | | 2 2 1 1 | 1 2 5 4 | 125 95 | (-) 64798 | 0.010446 | | 2 2 1 1 | 2 2 5 4 | 126 95 | (-) 64923 | 0.005016 | | 2 2 1 1 | 3 2 5 4 | 127 95 | (-) 65049 | 0.006062 | | 2 2 1 1 | 1 3 5 4 | 125 96 | (-) 64799 | 0.005285 | | 2 2 1 1 | 1 6 5 4 | 125 99 | (-) 64802 | 0.005081 | | 2 2 1 1 | 3 1 5 5 | 127 125 | (-) 65079 | 0.014045 | | 2 2 1 1 | 6 1 5 5 | 130 125 | (-) 65463 | 0.007092 | | 2 2 1 1 | 3 2 5 5 | 127 126 | (-) 65080 | 0.007369 | | 1 2 2 1 | 2 1 1 4 | 157 94 | (-) 69293 | -0.004999 | | 1 2 2 1 | 1 1 1 5 | 156 125 | (-) 69168 | -0.010011 | | 1 2 2 1 | 2 1 1 5 | 157 125 | (-) 69324 | -0.012957 | | 1 2 2 1 | 3 1 1 5 | 158 125 | (-) 69481 | -0.008683 | | 1 2 2 1 | 2 2 1 5 | 157 126 | (-) 69325 | -0.006811 | | 1 2 2 1 | 3 2 1 5 | 158 126 | (-) 69482 | -0.005462 | | 3 3 1 1 | 1 1 5 4 | 125 94 | (-) 90448 | 0.016773 | | 3 3 1 1 | 2 1 5 4 | 126 94 | (-) 90573 | 0.007667 | | 3 3 1 1 | 3 1 5 4 | 127 94 | (-) 90699 | 0.009280 | | 3 3 1 1 | 6 1 5 4 | 130 94 | (-) 91083 | 0.005823 | | 3 3 1 1 | 1 2 5 4 | 125 95 | (-) 90449 | 0.010446 | | 3 3 1 1 | 2 2 5 4 | 126 95 | (-) 90574 | 0.005016 | | 3 3 1 1 | 3 2 5 4 | 127 95 | (-) 90700 | 0.006062 | | 3 3 1 1 | 1 3 5 4 | 125 96 | (-) 90450 | 0.005285 | | 3 3 1 1 | 1 6 5 4 | 125 99 | (-) 90453 | 0.005081 | | 3 3 1 1 | 3 1 5 5 | 127 125 | (-) 90730 | 0.014045 | | 3 3 1 1 | 6 1 5 5 | 130 125 | (-) 91114 | 0.007092 | | 3 3 1 1 | 3 2 5 5 | 127 126 | (-) 90731 | 0.007369 | | 1 3 3 1 | 2 1 1 4 | 173 94 | (-) 97576 | -0.004999 | | 1 3 3 1 | 1 1 1 5 | 172 125 | (-) 97435 | -0.010011 | | 1 3 3 1 | 2 1 1 5 | 173 125 | (-) 97607 | -0.012957 | | 1 3 3 1 | 3 1 1 5 | 174 125 | (-) 97780 | -0.008683 | | 1 3 3 1 | 2 2 1 5 | 173 126 | (-) 97608 | -0.006811 | | 1 3 3 1 | 3 2 1 5 | 174 126 | (-) 97781 | -0.005462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.198563 Printed all double excitations greater than 0.004786 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2598 % Double Excitation Contribution (+/-): 2.2894 % / 2.4508 % ||T1||/||T2|| : 4.4829 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 | 276 | | 0.641765 | | 2 2 | 2 1 | 277 | | 0.219251 | | 3 3 | 1 1 | 307 | | 0.641765 | | 3 3 | 2 1 | 308 | | 0.219251 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 5 | 276 223 | (+) 38173 | 0.044931 | | 3 1 3 1 | 1 3 1 5 | 307 223 | (+) 47194 | 0.044931 | | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.079770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.195202 Printed all double excitations greater than 0.043544 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.278540 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278558 7.579953 Converged root to diff. -0.000018 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.285901636786008 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5681 % Double Excitation Contribution (+/-): 0.3225 % / 1.1094 % ||T1||/||T2|| : 8.2968 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.434815 | | 1 1 | 2 5 | 222 | | 0.682507 | | 1 1 | 3 5 | 223 | | 0.543030 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 168 166 | (-) 14194 | 0.009709 | | 1 1 1 1 | 8 1 4 4 | 173 166 | (-) 15044 | 0.005723 | | 1 1 1 1 | 3 1 5 4 | 223 166 | (+) 24919 | -0.004969 | | 1 1 1 1 | 3 1 5 4 | 223 166 | (-) 24919 | -0.008672 | | 1 1 1 1 | 5 1 5 4 | 225 166 | (+) 25366 | -0.004897 | | 1 1 1 1 | 3 2 4 4 | 168 167 | (-) 14195 | 0.008773 | | 1 1 1 1 | 8 2 4 4 | 173 167 | (-) 15045 | 0.007758 | | 1 1 1 1 | 1 2 5 4 | 221 167 | (-) 24477 | -0.008001 | | 1 1 1 1 | 2 2 5 4 | 222 167 | (-) 24698 | -0.010452 | | 1 1 1 1 | 3 2 5 4 | 223 167 | (+) 24920 | -0.011230 | | 1 1 1 1 | 3 2 5 4 | 223 167 | (-) 24920 | -0.013729 | | 1 1 1 1 | 5 2 5 4 | 225 167 | (+) 25367 | -0.006147 | | 1 1 1 1 | 8 2 5 4 | 228 167 | (+) 26045 | -0.005688 | | 1 1 1 1 | 1 3 5 4 | 221 168 | (-) 24478 | -0.007128 | | 1 1 1 1 | 2 3 5 4 | 222 168 | (-) 24699 | -0.005830 | | 1 1 1 1 | 3 3 5 4 | 223 168 | (-) 24921 | -0.009652 | | 1 1 1 1 | 1 5 5 4 | 221 170 | (-) 24480 | -0.004989 | | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.019295 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.009849 | | 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | 0.006322 | | 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | 0.010282 | | 1 1 1 1 | 11 1 5 5 | 231 221 | (-) 26786 | 0.005429 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.017565 | | 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | 0.007312 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.009229 | | 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | 0.010916 | | 1 1 1 1 | 11 2 5 5 | 231 222 | (-) 26787 | 0.008075 | | 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | 0.009682 | | 1 1 1 1 | 13 3 5 5 | 233 223 | (-) 27251 | 0.009478 | | 2 1 2 1 | 1 1 1 4 | 276 166 | (+) 38116 | 0.008188 | | 2 1 2 1 | 1 1 1 4 | 276 166 | (-) 38116 | 0.009713 | | 2 1 2 1 | 1 2 1 4 | 276 167 | (+) 38117 | 0.011645 | | 2 1 2 1 | 1 2 1 4 | 276 167 | (-) 38117 | 0.017838 | | 2 1 2 1 | 2 2 1 4 | 277 167 | (-) 38393 | 0.007603 | | 2 1 2 1 | 3 2 1 4 | 278 167 | (+) 38670 | 0.005074 | | 2 1 2 1 | 3 2 1 4 | 278 167 | (-) 38670 | 0.006817 | | 2 1 2 1 | 5 2 1 4 | 280 167 | (-) 39227 | -0.004969 | | 2 1 2 1 | 1 3 1 4 | 276 168 | (+) 38118 | 0.007444 | | 2 1 2 1 | 1 3 1 4 | 276 168 | (-) 38118 | 0.014805 | | 2 1 2 1 | 2 3 1 4 | 277 168 | (-) 38394 | 0.005529 | | 2 1 2 1 | 3 3 1 4 | 278 168 | (-) 38671 | 0.005769 | | 2 1 2 1 | 1 1 1 5 | 276 221 | (+) 38171 | 0.008663 | | 2 1 2 1 | 1 1 1 5 | 276 221 | (-) 38171 | 0.006720 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (+) 38447 | 0.006177 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.006163 | | 2 1 2 1 | 1 2 1 5 | 276 222 | (+) 38172 | 0.012307 | | 2 1 2 1 | 1 2 1 5 | 276 222 | (-) 38172 | 0.011414 | | 2 1 2 1 | 2 2 1 5 | 277 222 | (+) 38448 | 0.007189 | | 2 1 2 1 | 2 2 1 5 | 277 222 | (-) 38448 | 0.009428 | | 2 1 2 1 | 4 2 1 5 | 279 222 | (-) 39003 | 0.004944 | | 2 1 2 1 | 1 3 1 5 | 276 223 | (+) 38173 | 0.009946 | | 2 1 2 1 | 5 3 1 5 | 280 223 | (-) 39283 | -0.005009 | | 2 1 2 1 | 1 5 1 5 | 276 225 | (+) 38175 | 0.007809 | | 2 1 2 1 | 1 5 1 5 | 276 225 | (-) 38175 | 0.005790 | | 2 1 2 1 | 1 6 1 5 | 276 226 | (+) 38176 | -0.004998 | | 2 1 2 1 | 5 8 1 5 | 280 228 | (-) 39288 | -0.004918 | | 3 1 3 1 | 1 1 1 4 | 307 166 | (+) 47137 | 0.008188 | | 3 1 3 1 | 1 1 1 4 | 307 166 | (-) 47137 | 0.009713 | | 3 1 3 1 | 1 2 1 4 | 307 167 | (+) 47138 | 0.011645 | | 3 1 3 1 | 1 2 1 4 | 307 167 | (-) 47138 | 0.017838 | | 3 1 3 1 | 2 2 1 4 | 308 167 | (-) 47445 | 0.007603 | | 3 1 3 1 | 3 2 1 4 | 309 167 | (+) 47753 | 0.005074 | | 3 1 3 1 | 3 2 1 4 | 309 167 | (-) 47753 | 0.006817 | | 3 1 3 1 | 5 2 1 4 | 311 167 | (-) 48372 | -0.004969 | | 3 1 3 1 | 1 3 1 4 | 307 168 | (+) 47139 | 0.007444 | | 3 1 3 1 | 1 3 1 4 | 307 168 | (-) 47139 | 0.014805 | | 3 1 3 1 | 2 3 1 4 | 308 168 | (-) 47446 | 0.005529 | | 3 1 3 1 | 3 3 1 4 | 309 168 | (-) 47754 | 0.005769 | | 3 1 3 1 | 1 1 1 5 | 307 221 | (+) 47192 | 0.008663 | | 3 1 3 1 | 1 1 1 5 | 307 221 | (-) 47192 | 0.006720 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (+) 47499 | 0.006177 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.006163 | | 3 1 3 1 | 1 2 1 5 | 307 222 | (+) 47193 | 0.012307 | | 3 1 3 1 | 1 2 1 5 | 307 222 | (-) 47193 | 0.011414 | | 3 1 3 1 | 2 2 1 5 | 308 222 | (+) 47500 | 0.007189 | | 3 1 3 1 | 2 2 1 5 | 308 222 | (-) 47500 | 0.009428 | | 3 1 3 1 | 4 2 1 5 | 310 222 | (-) 48117 | 0.004944 | | 3 1 3 1 | 1 3 1 5 | 307 223 | (+) 47194 | 0.009946 | | 3 1 3 1 | 5 3 1 5 | 311 223 | (-) 48428 | -0.005009 | | 3 1 3 1 | 1 5 1 5 | 307 225 | (+) 47196 | 0.007809 | | 3 1 3 1 | 1 5 1 5 | 307 225 | (-) 47196 | 0.005790 | | 3 1 3 1 | 1 6 1 5 | 307 226 | (+) 47197 | -0.004998 | | 3 1 3 1 | 5 8 1 5 | 311 228 | (-) 48433 | -0.004918 | | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.007433 | | 2 2 1 1 | 1 1 5 4 | 125 94 | (-) 64797 | 0.016773 | | 2 2 1 1 | 2 1 5 4 | 126 94 | (-) 64922 | 0.007667 | | 2 2 1 1 | 3 1 5 4 | 127 94 | (-) 65048 | 0.009280 | | 2 2 1 1 | 6 1 5 4 | 130 94 | (-) 65432 | 0.005823 | | 2 2 1 1 | 1 2 5 4 | 125 95 | (-) 64798 | 0.010446 | | 2 2 1 1 | 2 2 5 4 | 126 95 | (-) 64923 | 0.005016 | | 2 2 1 1 | 3 2 5 4 | 127 95 | (-) 65049 | 0.006062 | | 2 2 1 1 | 1 3 5 4 | 125 96 | (-) 64799 | 0.005285 | | 2 2 1 1 | 1 6 5 4 | 125 99 | (-) 64802 | 0.005081 | | 2 2 1 1 | 3 1 5 5 | 127 125 | (-) 65079 | 0.014045 | | 2 2 1 1 | 6 1 5 5 | 130 125 | (-) 65463 | 0.007092 | | 2 2 1 1 | 3 2 5 5 | 127 126 | (-) 65080 | 0.007369 | | 1 2 2 1 | 2 1 1 4 | 157 94 | (-) 69293 | -0.004999 | | 1 2 2 1 | 1 1 1 5 | 156 125 | (-) 69168 | -0.010011 | | 1 2 2 1 | 2 1 1 5 | 157 125 | (-) 69324 | -0.012957 | | 1 2 2 1 | 3 1 1 5 | 158 125 | (-) 69481 | -0.008683 | | 1 2 2 1 | 2 2 1 5 | 157 126 | (-) 69325 | -0.006811 | | 1 2 2 1 | 3 2 1 5 | 158 126 | (-) 69482 | -0.005462 | | 3 3 1 1 | 1 1 5 4 | 125 94 | (-) 90448 | 0.016773 | | 3 3 1 1 | 2 1 5 4 | 126 94 | (-) 90573 | 0.007667 | | 3 3 1 1 | 3 1 5 4 | 127 94 | (-) 90699 | 0.009280 | | 3 3 1 1 | 6 1 5 4 | 130 94 | (-) 91083 | 0.005823 | | 3 3 1 1 | 1 2 5 4 | 125 95 | (-) 90449 | 0.010446 | | 3 3 1 1 | 2 2 5 4 | 126 95 | (-) 90574 | 0.005016 | | 3 3 1 1 | 3 2 5 4 | 127 95 | (-) 90700 | 0.006062 | | 3 3 1 1 | 1 3 5 4 | 125 96 | (-) 90450 | 0.005285 | | 3 3 1 1 | 1 6 5 4 | 125 99 | (-) 90453 | 0.005081 | | 3 3 1 1 | 3 1 5 5 | 127 125 | (-) 90730 | 0.014045 | | 3 3 1 1 | 6 1 5 5 | 130 125 | (-) 91114 | 0.007092 | | 3 3 1 1 | 3 2 5 5 | 127 126 | (-) 90731 | 0.007369 | | 1 3 3 1 | 2 1 1 4 | 173 94 | (-) 97576 | -0.004999 | | 1 3 3 1 | 1 1 1 5 | 172 125 | (-) 97435 | -0.010011 | | 1 3 3 1 | 2 1 1 5 | 173 125 | (-) 97607 | -0.012957 | | 1 3 3 1 | 3 1 1 5 | 174 125 | (-) 97780 | -0.008683 | | 1 3 3 1 | 2 2 1 5 | 173 126 | (-) 97608 | -0.006811 | | 1 3 3 1 | 3 2 1 5 | 174 126 | (-) 97781 | -0.005462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.198563 Printed all double excitations greater than 0.004786 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.419070 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2149466168 5.8489949747 2 0.3932294211 10.7003168599 3 0.4116290987 11.2009975561 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.349513158185360 @@ 2 2 -124.171230353908484 @@ 2 3 -124.152830676318274 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6598 % Double Excitation Contribution : 7.3402 % ||T1||/||T2|| : 3.5530 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.895844 | | 2 1 | 2 5 | 126 | | 0.283637 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.066028 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.059516 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.059840 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.091459 | | 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | -0.054984 | | 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.054984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.192520 Printed all double excitations greater than 0.054185 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.6758 % Double Excitation Contribution : 25.3242 % ||T1||/||T2|| : 1.7172 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 157 | | 0.203693 | | 2 1 | 1 4 | 94 | | -0.696615 | | 2 1 | 2 4 | 95 | | -0.236049 | | 2 1 | 1 5 | 125 | | -0.202710 | | 2 1 | 2 5 | 126 | | 0.277501 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.252317 | | 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.150797 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.139442 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.130483 | | 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | -0.110088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9141 Printed all single excitations greater than 0.172830 Printed all double excitations greater than 0.100646 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.1570 % Double Excitation Contribution : 12.8430 % ||T1||/||T2|| : 2.6051 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 | 156 | | -0.319470 | | 1 2 | 2 1 | 157 | | -0.493400 | | 1 2 | 3 1 | 158 | | -0.291109 | | 2 1 | 1 5 | 125 | | -0.230804 | | 2 1 | 2 5 | 126 | | 0.590959 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 14 5 5 | 137 234 | 52795 | -0.079942 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.096620 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.106339 | | 1 1 2 1 | 35 14 1 5 | 190 234 | 52848 | 0.071803 | | 4 3 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.074643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9330 Printed all single excitations greater than 0.186716 Printed all double excitations greater than 0.071674 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= 0.411629 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.214972 5.849682 2 0.393360 10.703864 3 0.411670 11.202118 Converged root to diff. -0.000041 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -124.152789510925118 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6659 % Double Excitation Contribution : 7.3341 % ||T1||/||T2|| : 3.5546 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.895864 | | 2 1 | 2 5 | 126 | | 0.283652 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.065993 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.059418 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.059838 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.091462 | | 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | -0.054974 | | 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.054974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.192526 Printed all double excitations greater than 0.054163 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.7738 % Double Excitation Contribution : 25.2262 % ||T1||/||T2|| : 1.7217 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 157 | | 0.204280 | | 2 1 | 1 4 | 94 | | -0.696982 | | 2 1 | 2 4 | 95 | | -0.236156 | | 2 1 | 1 5 | 125 | | -0.202907 | | 2 1 | 2 5 | 126 | | 0.277310 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.251424 | | 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.150092 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.139431 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.130588 | | 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | -0.109699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9141 Printed all single excitations greater than 0.172944 Printed all double excitations greater than 0.100451 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.1872 % Double Excitation Contribution : 12.8128 % ||T1||/||T2|| : 2.6086 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 | 156 | | -0.319611 | | 1 2 | 2 1 | 157 | | -0.493466 | | 1 2 | 3 1 | 158 | | -0.291050 | | 2 1 | 1 5 | 125 | | -0.230911 | | 2 1 | 2 5 | 126 | | 0.591057 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 14 5 5 | 137 234 | 52795 | -0.079830 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.096656 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.106245 | | 1 1 2 1 | 35 14 1 5 | 190 234 | 52848 | 0.071636 | | 4 3 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.074308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9331 Printed all single excitations greater than 0.186748 Printed all double excitations greater than 0.071590 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= 0.393360 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.215031 5.851295 2 0.393672 10.712364 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= 0.393672 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.215030 5.851271 2 0.393667 10.712229 Converged root to diff. 0.000005 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -124.170792582842452 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6832 % Double Excitation Contribution : 7.3168 % ||T1||/||T2|| : 3.5591 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.895928 | | 2 1 | 2 5 | 126 | | 0.283746 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.065907 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.059137 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.059800 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.091443 | | 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | -0.054948 | | 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.054948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.192544 Printed all double excitations greater than 0.054099 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.0164 % Double Excitation Contribution : 24.9836 % ||T1||/||T2|| : 1.7328 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 157 | | 0.206150 | | 2 1 | 1 4 | 94 | | -0.697098 | | 2 1 | 2 4 | 95 | | -0.236264 | | 2 1 | 1 5 | 125 | | -0.203611 | | 2 1 | 2 5 | 126 | | 0.278203 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.249229 | | 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.148379 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.139673 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.130738 | | 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | -0.108563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9141 Printed all single excitations greater than 0.173224 Printed all double excitations greater than 0.099967 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.215030 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.215569 5.865928 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.215569 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.215568 5.865894 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 -124.348892118355693 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8276 % Double Excitation Contribution : 7.1724 % ||T1||/||T2|| : 3.5976 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.896343 | | 2 1 | 2 5 | 126 | | 0.284780 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.065155 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.056843 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.059544 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.091282 | | 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | -0.054695 | | 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.054695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.192694 Printed all double excitations greater than 0.053563 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.404837 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1202656255 3.2725941419 2 0.3632894486 9.8856087642 3 0.3991117503 10.8603831808 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.444194149525188 @@ 2 2 -124.201170326436042 @@ 2 3 -124.165348024671900 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1967 % Double Excitation Contribution (+/-): 0.1324 % / 0.6710 % ||T1||/||T2|| : 11.1122 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.903739 | | 2 1 | 2 5 | 126 | | 0.391416 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.022202 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.025297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.199195 Printed all double excitations greater than 0.017926 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0592 % Double Excitation Contribution (+/-): 1.8246 % / 6.1162 % ||T1||/||T2|| : 3.4049 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | -0.863453 | | 2 1 | 2 4 | 95 | | -0.334411 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | 0.067764 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | -0.085689 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.104995 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | 0.086142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9422 Printed all single excitations greater than 0.191895 Printed all double excitations greater than 0.056359 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4139 % Double Excitation Contribution (+/-): 1.3584 % / 5.2277 % ||T1||/||T2|| : 3.7661 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 | 156 | | 0.422331 | | 1 2 | 2 1 | 157 | | 0.701759 | | 1 2 | 3 1 | 158 | | 0.445909 | | 1 2 | 5 1 | 160 | | 0.205913 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.057198 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | -0.066329 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.059126 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | 0.078408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.193302 Printed all double excitations greater than 0.051327 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= 0.399112 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120270 3.272721 2 0.363375 9.887928 3 0.399158 10.861633 Converged root to diff. -0.000046 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -124.165302108109927 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1971 % Double Excitation Contribution (+/-): 0.1322 % / 0.6707 % ||T1||/||T2|| : 11.1150 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.903733 | | 2 1 | 2 5 | 126 | | 0.391437 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.022205 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.025304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.199195 Printed all double excitations greater than 0.017921 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1151 % Double Excitation Contribution (+/-): 1.8073 % / 6.0776 % ||T1||/||T2|| : 3.4180 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | -0.863612 | | 2 1 | 2 4 | 95 | | -0.334471 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | 0.067709 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | -0.084970 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.104282 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | 0.085492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9422 Printed all single excitations greater than 0.191953 Printed all double excitations greater than 0.056160 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5276 % Double Excitation Contribution (+/-): 1.3254 % / 5.1471 % ||T1||/||T2|| : 3.8013 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 | 156 | | 0.422802 | | 1 2 | 2 1 | 157 | | 0.702009 | | 1 2 | 3 1 | 158 | | 0.445830 | | 1 2 | 5 1 | 160 | | 0.206009 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.056762 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | -0.064571 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.057655 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | 0.076435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.193419 Printed all double excitations greater than 0.050882 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= 0.363375 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120321 3.274099 2 0.363880 9.901688 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= 0.363880 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120321 3.274097 2 0.363882 9.901739 Converged root to diff. -0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -124.200577568651894 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2018 % Double Excitation Contribution (+/-): 0.1312 % / 0.6670 % ||T1||/||T2|| : 11.1482 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.903690 | | 2 1 | 2 5 | 126 | | 0.391575 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.022168 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.025269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.199200 Printed all double excitations greater than 0.017868 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4399 % Double Excitation Contribution (+/-): 1.7082 % / 5.8519 % ||T1||/||T2|| : 3.4968 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | -0.864512 | | 2 1 | 2 4 | 95 | | -0.334823 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | 0.067399 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | -0.080791 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.100010 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | 0.081640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9419 Printed all single excitations greater than 0.192291 Printed all double excitations greater than 0.054991 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.120321 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120607 3.281876 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.120607 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120607 3.281874 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 -124.443853104417443 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2281 % Double Excitation Contribution (+/-): 0.1257 % / 0.6462 % ||T1||/||T2|| : 11.3382 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.903432 | | 2 1 | 2 5 | 126 | | 0.392391 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.021980 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.025106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.199227 Printed all double excitations greater than 0.017571 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.419070 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2149466168 5.8489949747 2 0.3932294211 10.7003168599 3 0.4116290987 11.2009975561 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.349513158185360 @@ 3 2 -124.171230353908470 @@ 3 3 -124.152830676318274 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6598 % Double Excitation Contribution : 7.3402 % ||T1||/||T2|| : 3.5530 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.895844 | | 3 1 | 2 5 | 126 | | 0.283637 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.066028 | | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.059516 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.059840 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.091459 | | 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | 0.054984 | | 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.054984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.192520 Printed all double excitations greater than 0.054185 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.6758 % Double Excitation Contribution : 25.3242 % ||T1||/||T2|| : 1.7172 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 173 | | 0.203693 | | 3 1 | 1 4 | 94 | | -0.696615 | | 3 1 | 2 4 | 95 | | -0.236049 | | 3 1 | 1 5 | 125 | | -0.202710 | | 3 1 | 2 5 | 126 | | 0.277501 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.150797 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.252317 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.139442 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.130483 | | 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | -0.110088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9141 Printed all single excitations greater than 0.172830 Printed all double excitations greater than 0.100646 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.1570 % Double Excitation Contribution : 12.8430 % ||T1||/||T2|| : 2.6051 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 | 172 | | -0.319470 | | 1 3 | 2 1 | 173 | | -0.493400 | | 1 3 | 3 1 | 174 | | -0.291109 | | 3 1 | 1 5 | 125 | | -0.230804 | | 3 1 | 2 5 | 126 | | 0.590959 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 38 4 5 | 105 258 | 58187 | -0.079942 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.096620 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.106339 | | 1 1 3 1 | 18 38 1 5 | 189 258 | 58271 | 0.071803 | | 4 1 1 2 | 13 23 5 1 | 77 178 | 101373 | 0.074643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9330 Printed all single excitations greater than 0.186716 Printed all double excitations greater than 0.071674 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= 0.411629 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.214972 5.849682 2 0.393360 10.703864 3 0.411670 11.202118 Converged root to diff. -0.000041 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -124.152789510925118 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6659 % Double Excitation Contribution : 7.3341 % ||T1||/||T2|| : 3.5546 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.895864 | | 3 1 | 2 5 | 126 | | 0.283652 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.065993 | | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.059418 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.059838 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.091462 | | 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | 0.054974 | | 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.054974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.192526 Printed all double excitations greater than 0.054163 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.7738 % Double Excitation Contribution : 25.2262 % ||T1||/||T2|| : 1.7217 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 173 | | 0.204280 | | 3 1 | 1 4 | 94 | | -0.696982 | | 3 1 | 2 4 | 95 | | -0.236156 | | 3 1 | 1 5 | 125 | | -0.202907 | | 3 1 | 2 5 | 126 | | 0.277310 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.150092 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.251424 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.139431 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.130588 | | 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | -0.109699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9141 Printed all single excitations greater than 0.172944 Printed all double excitations greater than 0.100451 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.1872 % Double Excitation Contribution : 12.8128 % ||T1||/||T2|| : 2.6086 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 | 172 | | -0.319611 | | 1 3 | 2 1 | 173 | | -0.493466 | | 1 3 | 3 1 | 174 | | -0.291050 | | 3 1 | 1 5 | 125 | | -0.230911 | | 3 1 | 2 5 | 126 | | 0.591057 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 38 4 5 | 105 258 | 58187 | -0.079830 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.096656 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.106245 | | 1 1 3 1 | 18 38 1 5 | 189 258 | 58271 | 0.071636 | | 4 1 1 2 | 13 23 5 1 | 77 178 | 101373 | 0.074308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9331 Printed all single excitations greater than 0.186748 Printed all double excitations greater than 0.071590 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= 0.393360 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.215031 5.851295 2 0.393672 10.712364 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= 0.393672 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.215030 5.851271 2 0.393667 10.712229 Converged root to diff. 0.000005 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -124.170792582842438 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6832 % Double Excitation Contribution : 7.3168 % ||T1||/||T2|| : 3.5591 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.895928 | | 3 1 | 2 5 | 126 | | 0.283746 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.065907 | | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.059137 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.059800 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.091443 | | 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | 0.054948 | | 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.054948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.192544 Printed all double excitations greater than 0.054099 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.0164 % Double Excitation Contribution : 24.9836 % ||T1||/||T2|| : 1.7328 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 173 | | 0.206150 | | 3 1 | 1 4 | 94 | | -0.697098 | | 3 1 | 2 4 | 95 | | -0.236264 | | 3 1 | 1 5 | 125 | | -0.203611 | | 3 1 | 2 5 | 126 | | 0.278203 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.148379 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.249229 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.139673 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.130738 | | 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | -0.108563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9141 Printed all single excitations greater than 0.173224 Printed all double excitations greater than 0.099967 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.215030 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.215569 5.865928 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.215569 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.215568 5.865894 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 -124.348892118355693 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8276 % Double Excitation Contribution : 7.1724 % ||T1||/||T2|| : 3.5976 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.896343 | | 3 1 | 2 5 | 126 | | 0.284780 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.065155 | | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.056843 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.059544 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.091282 | | 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | 0.054695 | | 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.054695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.192694 Printed all double excitations greater than 0.053563 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.404837 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1202656255 3.2725941419 2 0.3632894486 9.8856087642 3 0.3991117503 10.8603831808 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.444194149525188 @@ 3 2 -124.201170326436028 @@ 3 3 -124.165348024671871 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1967 % Double Excitation Contribution (+/-): 0.1324 % / 0.6710 % ||T1||/||T2|| : 11.1122 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.903739 | | 3 1 | 2 5 | 126 | | 0.391416 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.022202 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.025297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.199195 Printed all double excitations greater than 0.017926 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0592 % Double Excitation Contribution (+/-): 1.8246 % / 6.1162 % ||T1||/||T2|| : 3.4049 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | -0.863453 | | 3 1 | 2 4 | 95 | | -0.334411 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | 0.067764 | | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.104995 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | 0.085689 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | 0.086142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9422 Printed all single excitations greater than 0.191895 Printed all double excitations greater than 0.056359 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4139 % Double Excitation Contribution (+/-): 1.3584 % / 5.2277 % ||T1||/||T2|| : 3.7661 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 | 172 | | 0.422331 | | 1 3 | 2 1 | 173 | | 0.701759 | | 1 3 | 3 1 | 174 | | 0.445909 | | 1 3 | 5 1 | 176 | | 0.205913 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.059126 | | 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.057198 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | 0.066329 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | 0.078408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.193302 Printed all double excitations greater than 0.051327 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= 0.399112 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120270 3.272721 2 0.363375 9.887928 3 0.399158 10.861633 Converged root to diff. -0.000046 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -124.165302108109898 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1971 % Double Excitation Contribution (+/-): 0.1322 % / 0.6707 % ||T1||/||T2|| : 11.1150 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.903733 | | 3 1 | 2 5 | 126 | | 0.391437 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.022205 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.025304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.199195 Printed all double excitations greater than 0.017921 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1151 % Double Excitation Contribution (+/-): 1.8073 % / 6.0776 % ||T1||/||T2|| : 3.4180 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | -0.863612 | | 3 1 | 2 4 | 95 | | -0.334471 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | 0.067709 | | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.104282 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | 0.084970 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | 0.085492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9422 Printed all single excitations greater than 0.191953 Printed all double excitations greater than 0.056160 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5276 % Double Excitation Contribution (+/-): 1.3254 % / 5.1471 % ||T1||/||T2|| : 3.8013 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 | 172 | | 0.422802 | | 1 3 | 2 1 | 173 | | 0.702009 | | 1 3 | 3 1 | 174 | | 0.445830 | | 1 3 | 5 1 | 176 | | 0.206009 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.057655 | | 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.056762 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | 0.064571 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | 0.076435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.193419 Printed all double excitations greater than 0.050882 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= 0.363375 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120321 3.274099 2 0.363880 9.901688 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= 0.363880 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120321 3.274097 2 0.363882 9.901739 Converged root to diff. -0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -124.200577568651894 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2018 % Double Excitation Contribution (+/-): 0.1312 % / 0.6670 % ||T1||/||T2|| : 11.1482 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.903690 | | 3 1 | 2 5 | 126 | | 0.391575 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.022168 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.025269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.199200 Printed all double excitations greater than 0.017868 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4399 % Double Excitation Contribution (+/-): 1.7082 % / 5.8519 % ||T1||/||T2|| : 3.4968 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | -0.864512 | | 3 1 | 2 4 | 95 | | -0.334823 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | 0.067399 | | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.100010 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | 0.080791 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | 0.081640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9419 Printed all single excitations greater than 0.192291 Printed all double excitations greater than 0.054991 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.120321 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120607 3.281876 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.120607 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120607 3.281874 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 -124.443853104417443 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2281 % Double Excitation Contribution (+/-): 0.1257 % / 0.6462 % ||T1||/||T2|| : 11.3382 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.903432 | | 3 1 | 2 5 | 126 | | 0.392391 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.021980 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.025106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.199227 Printed all double excitations greater than 0.017571 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 99072 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.417706 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2934496837 7.9851720898 2 0.2972473795 8.0885126499 3 0.3739963196 10.1769575452 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.271010091285376 @@ 4 2 -124.267212395461257 @@ 4 3 -124.190463455415198 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.4455 % Double Excitation Contribution : 17.5545 % ||T1||/||T2|| : 2.1672 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.600815 | | 2 3 | 2 1 | 113 | | 0.209718 | | 3 2 | 1 1 | 81 | | 0.600815 | | 3 2 | 2 1 | 82 | | 0.209718 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.141015 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.096150 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.096150 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.101723 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.101723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9322 Printed all single excitations greater than 0.181599 Printed all double excitations greater than 0.083796 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.4005 % Double Excitation Contribution : 14.5995 % ||T1||/||T2|| : 2.4186 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.612270 | | 2 3 | 2 1 | 113 | | -0.212426 | | 3 2 | 1 1 | 81 | | 0.612270 | | 3 2 | 2 1 | 82 | | 0.212426 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.084585 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.096206 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.096206 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.096206 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.096206 | | 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.084585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9441 Printed all single excitations greater than 0.184825 Printed all double excitations greater than 0.076419 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.4360 % Double Excitation Contribution : 89.5640 % ||T1||/||T2|| : 0.3414 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.112588 | | 3 2 | 1 1 | 81 | | 0.112588 | | 4 1 | 1 5 | 65 | | -0.255707 | | 4 1 | 2 5 | 66 | | 0.089569 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.800781 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.317488 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.317488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.064610 Printed all double excitations greater than 0.189276 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= 0.373996 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.293957 7.998987 2 0.297719 8.101350 3 0.374879 10.200979 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= 0.374879 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.293949 7.998766 2 0.297711 8.101139 3 0.374862 10.200502 Converged root to diff. 0.000018 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -124.189598198071309 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.7178 % Double Excitation Contribution : 17.2822 % ||T1||/||T2|| : 2.1878 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.601908 | | 2 3 | 2 1 | 113 | | 0.209783 | | 3 2 | 1 1 | 81 | | 0.601908 | | 3 2 | 2 1 | 82 | | 0.209783 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.140025 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.094744 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.094744 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.100362 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.100362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9329 Printed all single excitations greater than 0.181899 Printed all double excitations greater than 0.083144 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.6552 % Double Excitation Contribution : 14.3448 % ||T1||/||T2|| : 2.4436 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.613281 | | 2 3 | 2 1 | 113 | | -0.212441 | | 3 2 | 1 1 | 81 | | 0.613281 | | 3 2 | 2 1 | 82 | | 0.212441 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.083936 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.094689 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.094689 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.094689 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.094689 | | 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.083936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9447 Printed all single excitations greater than 0.185100 Printed all double excitations greater than 0.075749 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.5236 % Double Excitation Contribution : 89.4764 % ||T1||/||T2|| : 0.3429 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.112721 | | 3 2 | 1 1 | 81 | | 0.112721 | | 4 1 | 1 5 | 65 | | -0.257233 | | 4 1 | 2 5 | 66 | | 0.089865 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.800397 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.317623 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.317623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.064880 Printed all double excitations greater than 0.189184 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= 0.297711 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294770 8.021108 2 0.298477 8.121962 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= 0.298477 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294764 8.020943 2 0.298471 8.121806 Converged root to diff. 0.000006 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.265988888097070 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.1530 % Double Excitation Contribution : 16.8470 % ||T1||/||T2|| : 2.2217 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.603661 | | 2 3 | 2 1 | 113 | | 0.209867 | | 3 2 | 1 1 | 81 | | 0.603661 | | 3 2 | 2 1 | 82 | | 0.209867 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.138405 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.092495 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.092495 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.098182 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.098182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9340 Printed all single excitations greater than 0.182377 Printed all double excitations greater than 0.082090 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.0603 % Double Excitation Contribution : 13.9397 % ||T1||/||T2|| : 2.4847 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.614885 | | 2 3 | 2 1 | 113 | | -0.212472 | | 3 2 | 1 1 | 81 | | 0.614885 | | 3 2 | 2 1 | 82 | | 0.212472 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.082893 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.092265 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.092265 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.092265 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.092265 | | 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.082893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9456 Printed all single excitations greater than 0.185537 Printed all double excitations greater than 0.074672 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.294764 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294801 8.021947 Converged root to diff. -0.000037 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.269658633955203 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.1673 % Double Excitation Contribution : 16.8327 % ||T1||/||T2|| : 2.2228 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.603714 | | 2 3 | 2 1 | 113 | | 0.209880 | | 3 2 | 1 1 | 81 | | 0.603714 | | 3 2 | 2 1 | 82 | | 0.209880 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.138378 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.092412 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.092412 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.098101 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.098101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9341 Printed all single excitations greater than 0.182392 Printed all double excitations greater than 0.082055 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 198002 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.403190 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2917441033 7.9387608852 2 0.2933139418 7.9814783640 3 0.3453418097 9.3972286678 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.272715671721969 @@ 4 2 -124.271145833213836 @@ 4 3 -124.219117965286443 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7343 % Double Excitation Contribution (+/-): 1.4411 % / 3.8246 % ||T1||/||T2|| : 4.2416 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.643655 | | 2 3 | 2 1 | 113 | | 0.221324 | | 3 2 | 1 1 | 81 | | 0.643655 | | 3 2 | 2 1 | 82 | | 0.221324 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.045929 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.048962 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.048962 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.045929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.194663 Printed all double excitations greater than 0.045894 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7670 % Double Excitation Contribution (+/-): 1.5589 % / 5.6741 % ||T1||/||T2|| : 3.5813 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.638172 | | 2 3 | 2 1 | 113 | | -0.220712 | | 3 2 | 1 1 | 81 | | 0.638172 | | 3 2 | 2 1 | 82 | | 0.220712 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.106816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.192631 Printed all double excitations greater than 0.053789 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.7275 % Double Excitation Contribution (+/-): 4.8757 % / 74.3968 % ||T1||/||T2|| : 0.5113 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.302108 | | 2 3 | 2 1 | 113 | | -0.100815 | | 3 2 | 1 1 | 81 | | 0.302108 | | 3 2 | 2 1 | 82 | | 0.100815 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.704683 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.298590 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.298590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9369 Printed all single excitations greater than 0.091055 Printed all double excitations greater than 0.178070 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= 0.345342 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292249 7.952497 2 0.293940 7.998520 3 0.346881 9.439120 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= 0.346881 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292227 7.951891 2 0.293952 7.998843 3 0.346843 9.438081 Converged root to diff. 0.000038 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -124.217616656899096 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8571 % Double Excitation Contribution (+/-): 1.4112 % / 3.7318 % ||T1||/||T2|| : 4.2947 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.644189 | | 2 3 | 2 1 | 113 | | 0.221103 | | 3 2 | 1 1 | 81 | | 0.644189 | | 3 2 | 2 1 | 82 | | 0.221103 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.045441 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.047890 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.047890 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.045441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.194789 Printed all double excitations greater than 0.045356 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9567 % Double Excitation Contribution (+/-): 1.5218 % / 5.5215 % ||T1||/||T2|| : 3.6329 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.638953 | | 2 3 | 2 1 | 113 | | -0.220550 | | 3 2 | 1 1 | 81 | | 0.638953 | | 3 2 | 2 1 | 82 | | 0.220550 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.104785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.192828 Printed all double excitations greater than 0.053078 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.5034 % Double Excitation Contribution (+/-): 4.7904 % / 74.7062 % ||T1||/||T2|| : 0.5079 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.300574 | | 2 3 | 2 1 | 113 | | -0.099884 | | 3 2 | 1 1 | 81 | | 0.300574 | | 3 2 | 2 1 | 82 | | 0.099884 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.706821 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.299718 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.299718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9380 Printed all single excitations greater than 0.090561 Printed all double excitations greater than 0.178322 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= 0.293952 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292665 7.963811 2 0.294454 8.012514 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= 0.294454 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292669 7.963938 2 0.294459 8.012638 Converged root to diff. -0.000005 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.270000733311576 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9625 % Double Excitation Contribution (+/-): 1.3859 % / 3.6515 % ||T1||/||T2|| : 4.3418 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.644646 | | 2 3 | 2 1 | 113 | | 0.220922 | | 3 2 | 1 1 | 81 | | 0.644646 | | 3 2 | 2 1 | 82 | | 0.220922 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.045029 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.046972 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.046972 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.045029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.194897 Printed all double excitations greater than 0.044889 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1135 % Double Excitation Contribution (+/-): 1.4931 % / 5.3934 % ||T1||/||T2|| : 3.6771 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.639611 | | 2 3 | 2 1 | 113 | | -0.220383 | | 3 2 | 1 1 | 81 | | 0.639611 | | 3 2 | 2 1 | 82 | | 0.220383 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.103018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.192991 Printed all double excitations greater than 0.052484 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.292669 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292670 7.963948 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.271790060072377 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9646 % Double Excitation Contribution (+/-): 1.3855 % / 3.6500 % ||T1||/||T2|| : 4.3427 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.644656 | | 2 3 | 2 1 | 113 | | 0.220917 | | 3 2 | 1 1 | 81 | | 0.644656 | | 3 2 | 2 1 | 82 | | 0.220917 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.045025 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.046954 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.046954 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.045025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.194900 Printed all double excitations greater than 0.044879 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -124.1054801618 Total MP2 energy: -124.5359665289 Total CC2 energy: -124.5454848651 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2854777 | 7.76824 | 62655.110 | 91.68 | | ^1A1 | 2 | 0.2921014 | 7.94848 | 64108.853 | 90.00 | | ^1A1 | 3 | 0.3536839 | 9.62423 | 77624.634 | 95.31 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2737355 | 7.44872 | 60077.992 | 97.30 | | ^3A1 | 2 | 0.2789526 | 7.59069 | 61223.018 | 98.72 | | ^3A1 | 3 | 0.2817768 | 7.66754 | 61842.853 | 96.79 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2142960 | 5.83129 | 47032.538 | 96.00 | | ^1B1 | 2 | 0.4048593 | 11.01678 | 88856.341 | 92.15 | | ^1B1 | 3 | 0.4116664 | 11.20201 | 90350.331 | 93.84 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1120216 | 3.04826 | 24585.904 | 99.58 | | ^3B1 | 2 | 0.3675245 | 10.00085 | 80662.296 | 97.40 | | ^3B1 | 3 | 0.3956780 | 10.76695 | 86841.286 | 97.45 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2142960 | 5.83129 | 47032.538 | 96.00 | | ^1B2 | 2 | 0.4048593 | 11.01678 | 88856.341 | 92.15 | | ^1B2 | 3 | 0.4116664 | 11.20201 | 90350.331 | 93.84 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1120216 | 3.04826 | 24585.904 | 99.58 | | ^3B2 | 2 | 0.3675245 | 10.00085 | 80662.296 | 97.40 | | ^3B2 | 3 | 0.3956780 | 10.76695 | 86841.286 | 97.45 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2854780 | 7.76825 | 62655.180 | 90.15 | | ^1A2 | 2 | 0.2868743 | 7.80625 | 62961.625 | 90.78 | | ^1A2 | 3 | 0.5137782 | 13.98062 | 112761.279 | 90.41 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2817777 | 7.66756 | 61843.059 | 96.79 | | ^3A2 | 2 | 0.2865051 | 7.79620 | 62880.599 | 96.55 | | ^3A2 | 3 | 0.5144983 | 14.00021 | 112919.324 | 96.28 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.2600071767 2 ^1A1 -124.2533834341 3 ^1A1 -124.1918010052 1 ^3A1 -124.2717493901 2 ^3A1 -124.2665322689 3 ^3A1 -124.2637080923 1 ^1B1 -124.3311888499 2 ^1B1 -124.1406255828 3 ^1B1 -124.1338184628 1 ^3B1 -124.4334632445 2 ^3B1 -124.1779603982 3 ^3B1 -124.1498068467 1 ^1B2 -124.3311888499 2 ^1B2 -124.1406255828 3 ^1B2 -124.1338184628 1 ^3B2 -124.4334632445 2 ^3B2 -124.1779603982 3 ^3B2 -124.1498068467 1 ^1A2 -124.2600068552 2 ^1A2 -124.2586105892 3 ^1A2 -124.0317066680 1 ^3A2 -124.2637071534 2 ^3A2 -124.2589797734 3 ^3A2 -124.0309865614 Total SCF energy: -124.1054801618 Total RSTAR energy: -124.5454848651 Total CCSD energy: -124.5463035775 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3108447 | 8.45851 | 68222.528 | 91.55 | | ^1A1 | 2 | 0.3293910 | 8.96319 | 72292.971 | 93.46 | | ^1A1 | 3 | 0.3680771 | 10.01589 | 80783.579 | 90.44 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2836900 | 7.71960 | 62262.756 | 99.02 | | ^3A1 | 2 | 0.2958489 | 8.05046 | 64931.327 | 97.61 | | ^3A1 | 3 | 0.3059654 | 8.32574 | 67151.635 | 97.48 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2175875 | 5.92086 | 47754.941 | 94.18 | | ^1B1 | 2 | 0.4143812 | 11.27589 | 90946.160 | 89.66 | | ^1B1 | 3 | 0.4190701 | 11.40348 | 91975.254 | 92.32 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1188588 | 3.23431 | 26086.499 | 99.43 | | ^3B1 | 2 | 0.3779785 | 10.28532 | 82956.684 | 97.38 | | ^3B1 | 3 | 0.4048367 | 11.01617 | 88851.386 | 97.81 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2175875 | 5.92086 | 47754.941 | 94.18 | | ^1B2 | 2 | 0.4143812 | 11.27589 | 90946.160 | 89.66 | | ^1B2 | 3 | 0.4190701 | 11.40348 | 91975.254 | 92.32 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1188588 | 3.23431 | 26086.499 | 99.43 | | ^3B2 | 2 | 0.3779785 | 10.28532 | 82956.684 | 97.38 | | ^3B2 | 3 | 0.4048367 | 11.01617 | 88851.386 | 97.81 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3108457 | 8.45854 | 68222.755 | 90.31 | | ^1A2 | 2 | 0.3140739 | 8.54639 | 68931.255 | 92.78 | | ^1A2 | 3 | 0.4177057 | 11.36635 | 91675.811 | 15.79 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3059651 | 8.32573 | 67151.569 | 97.48 | | ^3A2 | 2 | 0.3100544 | 8.43701 | 68049.074 | 96.56 | | ^3A2 | 3 | 0.4031901 | 10.97136 | 88489.994 | 12.45 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.2354588655 2 ^1A1 -124.2169125605 3 ^1A1 -124.1782265038 1 ^3A1 -124.2626135834 2 ^3A1 -124.2504546803 3 ^3A1 -124.2403382149 1 ^1B1 -124.3287160539 2 ^1B1 -124.1319223797 3 ^1B1 -124.1272334805 1 ^3B1 -124.4274447431 2 ^3B1 -124.1683251102 3 ^3B1 -124.1414668733 1 ^1B2 -124.3287160539 2 ^1B2 -124.1319223797 3 ^1B2 -124.1272334805 1 ^3B2 -124.4274447431 2 ^3B2 -124.1683251102 3 ^3B2 -124.1414668733 1 ^1A2 -124.2354578320 2 ^1A2 -124.2322296693 3 ^1A2 -124.1285978429 1 ^3A2 -124.2403385129 2 ^3A2 -124.2362491796 3 ^3A2 -124.1431134935 Total SCF energy: -124.1054801618 Total RSTAR energy: -124.5463035775 Total CC3 energy: -124.5644597750 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2947991 | 8.02189 | 64700.925 | 85.60 | | ^1A1 | 2 | 0.3086303 | 8.39826 | 67736.525 | 86.17 | | ^1A1 | 3 | 0.3562019 | 9.69275 | 78177.273 | 86.75 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2785581 | 7.57995 | 61136.444 | 98.57 | | ^3A1 | 2 | 0.2849685 | 7.75439 | 62543.345 | 95.26 | | ^3A1 | 3 | 0.2926629 | 7.96376 | 64232.087 | 94.96 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2155677 | 5.86589 | 47311.632 | 92.83 | | ^1B1 | 2 | 0.3936672 | 10.71223 | 86399.961 | 75.02 | | ^1B1 | 3 | 0.4116703 | 11.20212 | 90351.179 | 87.19 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1206067 | 3.28187 | 26470.104 | 99.23 | | ^3B1 | 2 | 0.3638822 | 9.90174 | 79862.912 | 92.44 | | ^3B1 | 3 | 0.3991577 | 10.86163 | 87604.981 | 93.53 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2155677 | 5.86589 | 47311.632 | 92.83 | | ^1B2 | 2 | 0.3936672 | 10.71223 | 86399.961 | 75.02 | | ^1B2 | 3 | 0.4116703 | 11.20212 | 90351.179 | 87.19 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1206067 | 3.28187 | 26470.104 | 99.23 | | ^3B2 | 2 | 0.3638822 | 9.90174 | 79862.912 | 92.44 | | ^3B2 | 3 | 0.3991577 | 10.86163 | 87604.981 | 93.53 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2948011 | 8.02195 | 64701.371 | 83.17 | | ^1A2 | 2 | 0.2984709 | 8.12181 | 65506.787 | 86.06 | | ^1A2 | 3 | 0.3748616 | 10.20050 | 82272.606 | 10.52 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2926697 | 7.96395 | 64233.577 | 94.96 | | ^3A2 | 2 | 0.2944590 | 8.01264 | 64626.289 | 93.11 | | ^3A2 | 3 | 0.3468431 | 9.43808 | 76123.265 | 20.50 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.2696606656 2 ^1A1 -124.2558294539 3 ^1A1 -124.2082579080 1 ^3A1 -124.2859016368 2 ^3A1 -124.2794913227 3 ^3A1 -124.2717968491 1 ^1B1 -124.3488921184 2 ^1B1 -124.1707925828 3 ^1B1 -124.1527895109 1 ^3B1 -124.4438531044 2 ^3B1 -124.2005775687 3 ^3B1 -124.1653021081 1 ^1B2 -124.3488921184 2 ^1B2 -124.1707925828 3 ^1B2 -124.1527895109 1 ^3B2 -124.4438531044 2 ^3B2 -124.2005775687 3 ^3B2 -124.1653021081 1 ^1A2 -124.2696586340 2 ^1A2 -124.2659888881 3 ^1A2 -124.1895981981 1 ^3A2 -124.2717900601 2 ^3A2 -124.2700007333 3 ^3A2 -124.2176166569 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 103311.252 26048.711 Date and time (Linux) : Wed Jan 22 17:10:08 2020 Host name : nazare070.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 28 hours 41 minutes 59 seconds Total wall time used in DALTON: 7 hours 14 minutes 11 seconds Date and time (Linux) : Wed Jan 22 17:10:08 2020 Host name : nazare070.cluster