************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Jan 22 09:42:55 2020 Host name : nazare086.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/BF/QZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=5.0 Atoms=1 B 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 2.500 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 5.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 5 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" Atomic type no. 2 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 0.91720642 Isotope 1 5 : 0.00000000 0.00000000 -1.58279358 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 -1.5827935776 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.9172064224 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 : 1.322943 0.000000 Max interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F B 1.322943 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 12.199063 0.000000 1.000000 0.000000 IC 12.199063 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 41427.69 MHz ( 1.381879 cm-1) @ Nuclear repulsion energy : 18.000000000000 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 0.34088991 0.86645568 2.89018505 Time used in DERHAM is 0.18 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 4.62 seconds Total CPU time used in HERMIT: 5.05 seconds Total wall time used in HERMIT: 1.40 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 -26.384449 -7.702241 -1.716774 -0.800786 -0.399104 -0.181747 Huckel EWMO eigenvalues for symmetry : 2 -0.764906 -0.274994 Huckel EWMO eigenvalues for symmetry : 3 -0.764906 -0.274994 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 09:42:57 2020 Host name : nazare086.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 1.19 seconds WALL time used in FORMSUP is 0.61 seconds @ 1 -123.998093538 1.85D+00 -1.24D+02 5 1 1 0 Virial theorem: -V/T = 1.995545 @ MULPOP B 0.42; F -0.42; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -124.148027852 3.97D-01 -1.50D-01 5 1 1 0 Virial theorem: -V/T = 2.003503 @ MULPOP B 0.22; F -0.22; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -124.159068849 1.68D-01 -1.10D-02 5 1 1 0 Virial theorem: -V/T = 1.999609 @ MULPOP B 0.23; F -0.23; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -124.160810323 6.61D-02 -1.74D-03 5 1 1 0 Virial theorem: -V/T = 2.002074 @ MULPOP B 0.22; F -0.22; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -124.161115525 1.62D-02 -3.05D-04 5 1 1 0 Virial theorem: -V/T = 2.001321 @ MULPOP B 0.22; F -0.22; ----------------------------------------------------------------------------- @ 6 -124.161153432 3.17D-03 -3.79D-05 5 1 1 0 Virial theorem: -V/T = 2.001371 @ MULPOP B 0.23; F -0.23; ----------------------------------------------------------------------------- @ 7 -124.161154641 3.77D-04 -1.21D-06 5 1 1 0 Virial theorem: -V/T = 2.001382 @ MULPOP B 0.23; F -0.23; ----------------------------------------------------------------------------- @ 8 -124.161154668 5.68D-05 -2.71D-08 5 1 1 0 Virial theorem: -V/T = 2.001381 @ MULPOP B 0.23; F -0.23; ----------------------------------------------------------------------------- @ 9 -124.161154668 6.64D-06 -5.89D-10 5 1 1 0 Virial theorem: -V/T = 2.001381 @ MULPOP B 0.23; F -0.23; ----------------------------------------------------------------------------- @ 10 -124.161154668 1.44D-06 -8.38D-12 5 1 1 0 Virial theorem: -V/T = 2.001381 @ MULPOP B 0.23; F -0.23; ----------------------------------------------------------------------------- @ 11 -124.161154668 2.88D-07 -3.13D-13 5 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -124.161154668295 2.88D-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 -26.36160158 -7.72307025 -1.66822964 -0.82862275 -0.41282975 0.11807585 0.14907571 0.36082114 0.37060440 0.46073378 0.50680849 0.63227085 0.81142237 1.06734195 1.10891682 1.15750082 1.17973758 1.30641745 1.49975626 1.87247589 1.88806985 2.19997034 2.33053745 2.40565758 2.65551519 2 B1 -0.72287416 0.07161336 0.21982889 0.44326918 0.65208534 0.73156459 1.14740274 1.21039086 1.43521269 1.52916440 2.14022452 2.44677194 2.59863785 3.34445894 3.83536847 3.92753751 4.05739572 4.30142615 4.64223111 5.02678929 5.30618934 3 B2 -0.72287416 0.07161336 0.21982889 0.44326918 0.65208534 0.73156459 1.14740274 1.21039086 1.43521269 1.52916440 2.14022452 2.44677194 2.59863785 3.34445894 3.83536847 3.92753751 4.05739572 4.30142615 4.64223111 5.02678929 5.30618934 4 A2 0.37060440 1.06734195 1.17973758 1.87247589 2.40565758 3.38283486 3.54214683 3.90941487 5.01863166 5.25640085 5.58273430 11.90548842 12.12232334 14.94624781 15.53847873 31.43252130 E(LUMO) : 0.07161336 au (symmetry 2) - E(HOMO) : -0.41282975 au (symmetry 1) ------------------------------------------ gap : 0.48444311 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.571 0.954 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -124.161154668295 @ Nuclear repulsion: 18.000000000000 @ Electronic energy: -142.161154668295 @ Final gradient norm: 0.000000288067 Date and time (Linux) : Wed Jan 22 09:42:58 2020 Host name : nazare086.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 22Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :s 0.0001 1.0003 -0.0114 0.0068 -0.0006 0.1169 -0.0974 2 B :s 0.0004 0.0019 0.1910 -0.4588 -0.7886 0.7067 -0.7191 3 B :s -0.0002 -0.0075 0.0105 -0.0725 0.0758 3.7676 -3.0600 4 B :s -0.0001 0.0094 -0.0812 0.2102 -0.1362 -3.5629 4.0995 5 B :s -0.0001 -0.0005 -0.0444 0.1439 -0.1929 -7.2849 4.4691 6 B :pz 0.0003 0.0308 0.1908 -0.3407 0.5444 -0.2517 -0.0143 7 B :pz -0.0005 -0.0180 -0.0050 -0.0234 -0.0122 -0.2514 -0.6649 8 B :pz 0.0003 -0.0182 -0.0926 0.2118 -0.0535 1.8386 3.1853 9 B :pz -0.0001 -0.0077 -0.0451 0.0935 -0.0864 -0.7813 -1.5985 10 B :dxx -0.0000 0.0003 -0.0034 0.0057 -0.0054 -0.1525 0.1316 11 B :dyy -0.0000 0.0003 -0.0034 0.0057 -0.0054 -0.1525 0.1316 12 B :dzz -0.0000 0.0002 0.0074 -0.0050 0.0017 -0.1686 0.1218 13 B :dxx -0.0000 -0.0026 -0.0021 -0.0085 0.0161 1.2247 -1.0636 14 B :dyy -0.0000 -0.0026 -0.0021 -0.0085 0.0161 1.2247 -1.0636 15 B :dzz -0.0002 -0.0038 0.0103 -0.0516 0.0422 1.4060 -0.9881 16 B :dxx -0.0000 -0.0004 -0.0025 -0.0064 0.0150 1.3467 -0.9568 17 B :dyy -0.0000 -0.0004 -0.0025 -0.0064 0.0150 1.3467 -0.9568 18 B :dzz 0.0000 -0.0008 0.0010 -0.0006 0.0285 1.5363 -0.9189 19 B :fxxz 0.0000 0.0007 -0.0010 0.0012 -0.0008 -0.0056 -0.0160 20 B :fyyz 0.0000 0.0007 -0.0010 0.0012 -0.0008 -0.0056 -0.0160 21 B :fzzz -0.0000 0.0005 0.0028 -0.0033 0.0005 0.0002 -0.0183 22 B :fxxz -0.0001 0.0005 0.0012 -0.0087 -0.0022 -0.1435 -0.3061 23 B :fyyz -0.0001 0.0005 0.0012 -0.0087 -0.0022 -0.1435 -0.3061 24 B :fzzz -0.0001 0.0002 0.0043 -0.0133 -0.0009 -0.1039 -0.3043 25 B :g500 -0.0000 0.0001 -0.0002 0.0005 -0.0009 -0.0491 0.0447 26 B :g500 -0.0000 0.0002 -0.0003 0.0010 -0.0019 -0.0983 0.0895 27 B :g500 -0.0000 0.0002 -0.0005 0.0030 -0.0025 -0.1103 0.0832 28 B :g500 -0.0000 0.0001 -0.0002 0.0005 -0.0009 -0.0491 0.0447 29 B :g500 -0.0000 0.0002 -0.0005 0.0030 -0.0025 -0.1103 0.0832 30 B :g500 0.0000 0.0001 0.0006 0.0013 -0.0012 -0.0570 0.0381 31 F :s 1.0018 -0.0001 -0.0088 0.0000 0.0002 0.0000 0.0057 32 F :s 0.0070 0.0017 0.9183 0.2184 0.0867 0.1264 0.1315 33 F :s 0.0001 -0.0009 0.0070 0.0137 -0.0011 0.0379 -0.0455 34 F :s -0.0023 0.0020 -0.0122 0.0150 0.0077 0.1018 0.0853 35 F :s -0.0031 0.0039 -0.0367 0.0485 0.0219 -0.9269 0.0581 36 F :pz -0.0050 -0.0019 -0.0894 0.8534 -0.2320 0.0515 -0.0693 37 F :pz 0.0028 0.0016 -0.0048 0.0116 -0.0028 0.0298 0.0855 38 F :pz 0.0016 -0.0071 0.0111 -0.0748 0.0088 -0.1620 -0.3525 39 F :pz 0.0012 -0.0006 0.0129 -0.0273 -0.0140 0.4835 0.2114 46 F :dxx 0.0002 -0.0004 0.0038 0.0111 -0.0019 0.0501 -0.0214 47 F :dyy 0.0002 -0.0004 0.0038 0.0111 -0.0019 0.0501 -0.0214 48 F :dzz 0.0004 0.0012 0.0084 0.0006 0.0003 0.0111 -0.0117 52 F :fxxz 0.0000 0.0007 -0.0010 0.0060 -0.0006 0.0209 0.0350 53 F :fyyz 0.0000 0.0007 -0.0010 0.0060 -0.0006 0.0209 0.0350 54 F :fzzz -0.0000 0.0003 -0.0022 0.0083 -0.0018 0.0249 0.0325 Orbital 8 9 10 11 12 13 14 1 B :s -0.1461 -0.0000 0.0134 0.3054 0.0286 -0.0143 -0.0000 2 B :s -0.5945 -0.0000 0.1614 0.7035 0.0775 0.1973 -0.0000 3 B :s -4.7142 0.0000 0.4730 10.6847 1.3119 -1.0446 0.0000 4 B :s 9.4304 -0.0000 5.3589 -17.5182 -0.1120 -0.1430 -0.0000 5 B :s 3.9678 0.0000 -3.9676 -8.9494 -2.2760 2.0359 0.0000 6 B :pz -0.1598 -0.0000 0.3833 0.0278 0.8385 1.2626 -0.0000 7 B :pz 0.8942 0.0000 -0.9861 0.3930 2.5254 1.2417 -0.0000 8 B :pz -1.7810 -0.0000 9.3266 -1.9511 -8.8340 -6.7903 -0.0000 9 B :pz 0.8829 0.0000 -1.2799 0.7336 0.1512 0.9276 0.0000 10 B :dxx 0.1855 -0.1315 0.0060 -0.4655 0.0108 -0.0356 -0.3370 11 B :dyy 0.1855 0.1315 0.0060 -0.4655 0.0108 -0.0356 0.3370 12 B :dzz 0.2014 0.0000 -0.1038 -0.3840 -0.2218 0.2137 0.0000 13 B :dxx -1.5720 0.7542 0.0036 3.6678 0.0193 0.1935 2.3415 14 B :dyy -1.5720 -0.7542 0.0036 3.6678 0.0193 0.1935 -2.3415 15 B :dzz -1.3035 -0.0000 0.9401 3.3258 1.7650 -1.6462 -0.0000 16 B :dxx -1.4701 -0.6629 0.4672 2.6810 0.6864 -0.6462 -0.5632 17 B :dyy -1.4701 0.6629 0.4672 2.6810 0.6864 -0.6462 0.5632 18 B :dzz -0.1856 0.0000 2.1974 3.1537 -0.3038 -0.0192 0.0000 19 B :fxxz 0.0250 0.0011 -0.0082 0.0096 0.0459 0.0305 -0.0136 20 B :fyyz 0.0250 -0.0011 -0.0082 0.0096 0.0459 0.0305 0.0136 21 B :fzzz 0.0380 0.0000 0.0052 0.0173 0.0718 0.0095 0.0000 22 B :fxxz 0.2931 -0.0116 -0.5906 0.1689 1.0302 0.6237 0.1400 23 B :fyyz 0.2931 0.0116 -0.5906 0.1689 1.0302 0.6237 -0.1400 24 B :fzzz 0.4978 -0.0000 -0.3109 0.1970 1.1448 0.5395 -0.0000 25 B :g500 0.0604 -0.0631 0.0036 -0.1548 0.0133 -0.0260 -0.1780 26 B :g500 0.1208 -0.0000 0.0073 -0.3095 0.0266 -0.0520 -0.0000 27 B :g500 0.1152 -0.0632 -0.0513 -0.2780 -0.0983 0.0834 -0.1763 28 B :g500 0.0604 0.0631 0.0036 -0.1548 0.0133 -0.0260 0.1780 29 B :g500 0.1152 0.0632 -0.0513 -0.2780 -0.0983 0.0834 0.1763 30 B :g500 0.0714 0.0000 -0.0296 -0.1200 -0.0984 0.1011 0.0000 31 F :s -0.0183 0.0000 -0.0348 -0.0144 0.0224 -0.0299 0.0000 32 F :s -0.0297 0.0000 -0.4589 0.0107 0.0375 -0.1526 0.0000 33 F :s 0.2413 -0.0000 0.4660 0.1796 -0.2322 0.2746 -0.0000 34 F :s 0.1861 -0.0000 0.7997 0.0504 -0.4405 -0.0574 -0.0000 35 F :s -4.3118 0.0000 -10.0674 -1.1276 0.9200 0.1587 0.0000 36 F :pz -0.2335 -0.0000 0.1469 -0.1695 -0.0171 0.5478 -0.0000 37 F :pz -0.1846 0.0000 -0.0122 -0.1361 -0.0040 -0.3483 0.0000 38 F :pz 0.7550 0.0000 0.0167 0.5705 -0.2552 1.7008 0.0000 39 F :pz 1.1338 -0.0000 3.1314 -0.5779 2.0454 -1.9383 -0.0000 40 F :dxx 0.0069 -0.0008 0.0110 0.0064 -0.0095 0.0096 0.0025 41 F :dyy 0.0069 0.0008 0.0110 0.0064 -0.0095 0.0096 -0.0025 42 F :dzz 0.0072 -0.0000 0.0116 0.0035 -0.0051 0.0109 -0.0000 43 F :dxx 0.0164 -0.0020 0.0344 0.0134 -0.0208 0.0166 0.0054 44 F :dyy 0.0164 0.0020 0.0344 0.0134 -0.0208 0.0166 -0.0054 45 F :dzz 0.0209 -0.0000 0.0400 0.0154 -0.0038 0.0214 -0.0000 46 F :dxx 0.2235 -0.0067 0.5333 0.1447 -0.2133 0.1421 0.0490 47 F :dyy 0.2235 0.0067 0.5333 0.1447 -0.2133 0.1421 -0.0490 48 F :dzz 0.0990 -0.0000 0.3073 0.0972 -0.3393 0.2837 -0.0000 52 F :fxxz -0.0617 0.0009 0.0261 -0.0553 0.0399 -0.1766 0.0020 53 F :fyyz -0.0617 -0.0009 0.0261 -0.0553 0.0399 -0.1766 -0.0020 54 F :fzzz -0.0520 0.0000 0.0421 -0.0494 0.0537 -0.1857 -0.0000 Orbital 15 1 B :s -0.5482 2 B :s -3.1586 3 B :s -17.3622 4 B :s 38.5814 5 B :s 5.9039 6 B :pz -0.3514 7 B :pz 0.0158 8 B :pz 6.5084 9 B :pz -0.0467 10 B :dxx 0.7746 11 B :dyy 0.7746 12 B :dzz 0.5152 13 B :dxx -6.2028 14 B :dyy -6.2028 15 B :dzz -4.3212 16 B :dxx -2.5882 17 B :dyy -2.5882 18 B :dzz -1.0251 19 B :fxxz 0.0138 20 B :fyyz 0.0138 21 B :fzzz 0.0296 22 B :fxxz -0.0868 23 B :fyyz -0.0868 24 B :fzzz 0.2606 25 B :g500 0.2618 26 B :g500 0.5237 27 B :g500 0.4005 28 B :g500 0.2618 29 B :g500 0.4005 30 B :g500 0.1659 31 F :s -0.0873 32 F :s -0.0314 33 F :s 1.2375 34 F :s 2.0084 35 F :s -17.4544 36 F :pz -0.0440 37 F :pz -0.2567 38 F :pz 1.1288 39 F :pz 3.9775 40 F :dxx 0.0356 41 F :dyy 0.0356 42 F :dzz 0.0341 43 F :dxx 0.0946 44 F :dyy 0.0946 45 F :dzz 0.0846 46 F :dxx 1.2719 47 F :dyy 1.2719 48 F :dzz 1.0206 52 F :fxxz -0.0928 53 F :fyyz -0.0928 54 F :fzzz -0.0814 55 F :g500 0.0120 56 F :g500 0.0241 57 F :g500 0.0254 58 F :g500 0.0120 59 F :g500 0.0254 60 F :g500 0.0137 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :px -0.2084 -0.5878 0.6272 0.1304 1.3175 -0.3792 0.0371 2 B :px -0.0017 -0.2458 -0.9412 -0.2378 2.4006 -0.8862 -0.0207 3 B :px 0.0797 1.2474 4.5677 1.1383 -10.5302 4.2891 0.1220 4 B :px 0.0361 -0.8808 -1.8041 -0.1128 1.1777 0.0944 0.1344 5 B :dxz -0.0102 0.0152 -0.0266 0.3061 -0.0280 -0.1114 0.6915 6 B :dxz -0.0310 -0.0702 0.1685 -1.8074 0.2702 0.7853 -4.8454 7 B :dxz -0.0124 0.0244 -0.1135 1.6922 0.0944 1.0140 1.4495 8 B :fxxx -0.0000 -0.0084 -0.0227 -0.0029 0.0549 -0.0130 0.0047 9 B :fxyy -0.0000 -0.0084 -0.0227 -0.0029 0.0549 -0.0130 0.0047 10 B :fxzz -0.0050 -0.0065 -0.0245 -0.0066 0.0547 -0.0232 0.0023 11 B :fxxx -0.0031 -0.1296 -0.4413 -0.1053 1.1097 -0.3993 0.0073 12 B :fxyy -0.0031 -0.1296 -0.4413 -0.1053 1.1097 -0.3993 0.0073 13 B :fxzz -0.0113 -0.1285 -0.4519 -0.0733 1.1644 -0.2382 0.0709 14 B :g500 0.0007 0.0064 -0.0134 0.1492 -0.0196 -0.0631 0.3624 15 B :g500 0.0007 0.0064 -0.0134 0.1492 -0.0196 -0.0631 0.3624 16 B :g500 -0.0008 0.0058 -0.0151 0.1514 -0.0120 -0.0491 0.3759 17 F :px -0.9314 0.2630 -0.1243 -0.2783 0.0481 0.3472 0.3660 18 F :px 0.0079 0.0246 -0.0097 -0.0114 -0.0946 -0.7594 -0.3135 19 F :px -0.0079 -0.1209 0.0350 0.0098 0.4753 3.4983 1.4055 20 F :px -0.0007 0.1551 -0.0807 -0.5053 -0.4071 -3.0065 -1.0973 23 F :dxz 0.0162 -0.0024 -0.0266 0.0027 0.0338 0.1057 0.1024 24 F :fxxx -0.0004 0.0009 -0.0001 0.0006 -0.0032 -0.0163 -0.0042 25 F :fxyy -0.0004 0.0009 -0.0001 0.0006 -0.0032 -0.0163 -0.0042 26 F :fxzz -0.0007 0.0007 0.0000 0.0014 -0.0022 -0.0146 -0.0028 27 F :fxxx 0.0005 0.0137 -0.0039 0.0028 -0.0520 -0.3581 -0.1277 28 F :fxyy 0.0005 0.0137 -0.0039 0.0028 -0.0520 -0.3581 -0.1277 29 F :fxzz -0.0028 0.0134 -0.0012 -0.0074 -0.0509 -0.3667 -0.1508 Orbital 8 9 10 11 1 B :px 0.0000 0.0113 1.1049 -0.2957 2 B :px 0.0000 0.2280 -2.1303 -0.0769 3 B :px -0.0000 -1.5847 10.0665 -0.2555 4 B :px 0.0000 0.0172 -1.2421 -0.1325 5 B :dxz 0.0000 0.0994 0.0929 0.8291 6 B :dxz -0.0000 -0.7589 -0.5112 -4.1788 7 B :dxz 0.0000 -0.7261 0.0912 -0.2175 8 B :fxxx 0.0263 -0.0139 -0.0731 -0.0107 9 B :fxyy -0.0788 -0.0139 -0.0731 -0.0107 10 B :fxzz 0.0000 0.0536 -0.0797 0.0182 11 B :fxxx -0.2175 0.3535 -1.4711 0.0382 12 B :fxyy 0.6526 0.3535 -1.4711 0.0382 13 B :fxzz 0.0000 -0.9941 -1.5673 -0.5229 14 B :g500 -0.0020 0.0610 0.0415 0.3882 15 B :g500 0.0060 0.0610 0.0415 0.3882 16 B :g500 0.0000 -0.0165 0.0227 0.3377 17 F :px 0.0000 0.1975 0.0965 0.5998 18 F :px -0.0000 -0.5922 -0.1912 1.2481 19 F :px 0.0000 2.5022 0.7944 -5.4332 20 F :px -0.0000 0.9481 -0.1749 1.9951 21 F :dxz -0.0000 0.0143 0.0038 0.0000 22 F :dxz -0.0000 -0.0031 -0.0052 -0.1165 23 F :dxz 0.0000 -0.3506 -0.1196 -1.1789 24 F :fxxx -0.0001 -0.0033 -0.0007 0.0285 25 F :fxyy 0.0004 -0.0033 -0.0007 0.0285 26 F :fxzz 0.0000 -0.0121 -0.0025 0.0264 27 F :fxxx -0.0005 -0.2412 -0.0738 0.6057 28 F :fxyy 0.0014 -0.2412 -0.0738 0.6057 29 F :fxzz -0.0000 -0.1779 -0.0564 0.6310 30 F :g500 -0.0001 0.0069 0.0032 0.0214 31 F :g500 0.0003 0.0069 0.0032 0.0214 32 F :g500 0.0000 0.0059 0.0020 0.0197 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :py -0.2084 -0.5878 0.6272 0.1304 1.3175 -0.3792 0.0371 2 B :py -0.0017 -0.2458 -0.9412 -0.2378 2.4006 -0.8862 -0.0207 3 B :py 0.0797 1.2474 4.5677 1.1383 -10.5302 4.2891 0.1220 4 B :py 0.0361 -0.8808 -1.8041 -0.1128 1.1777 0.0944 0.1344 5 B :dyz -0.0102 0.0152 -0.0266 0.3061 -0.0280 -0.1114 0.6915 6 B :dyz -0.0310 -0.0702 0.1685 -1.8074 0.2702 0.7853 -4.8454 7 B :dyz -0.0124 0.0244 -0.1135 1.6922 0.0944 1.0140 1.4495 8 B :fxxy -0.0000 -0.0084 -0.0227 -0.0029 0.0549 -0.0130 0.0047 9 B :fyyy -0.0000 -0.0084 -0.0227 -0.0029 0.0549 -0.0130 0.0047 10 B :fyzz -0.0050 -0.0065 -0.0245 -0.0066 0.0547 -0.0232 0.0023 11 B :fxxy -0.0031 -0.1296 -0.4413 -0.1053 1.1097 -0.3993 0.0073 12 B :fyyy -0.0031 -0.1296 -0.4413 -0.1053 1.1097 -0.3993 0.0073 13 B :fyzz -0.0113 -0.1285 -0.4519 -0.0733 1.1644 -0.2382 0.0709 14 B :g500 0.0007 0.0064 -0.0134 0.1492 -0.0196 -0.0631 0.3624 15 B :g500 0.0007 0.0064 -0.0134 0.1492 -0.0196 -0.0631 0.3624 16 B :g500 -0.0008 0.0058 -0.0151 0.1514 -0.0120 -0.0491 0.3759 17 F :py -0.9314 0.2630 -0.1243 -0.2783 0.0481 0.3472 0.3660 18 F :py 0.0079 0.0246 -0.0097 -0.0114 -0.0946 -0.7594 -0.3135 19 F :py -0.0079 -0.1209 0.0350 0.0098 0.4753 3.4983 1.4055 20 F :py -0.0007 0.1551 -0.0807 -0.5053 -0.4071 -3.0065 -1.0973 23 F :dyz 0.0162 -0.0024 -0.0266 0.0027 0.0338 0.1057 0.1024 24 F :fxxy -0.0004 0.0009 -0.0001 0.0006 -0.0032 -0.0163 -0.0042 25 F :fyyy -0.0004 0.0009 -0.0001 0.0006 -0.0032 -0.0163 -0.0042 26 F :fyzz -0.0007 0.0007 0.0000 0.0014 -0.0022 -0.0146 -0.0028 27 F :fxxy 0.0005 0.0137 -0.0039 0.0028 -0.0520 -0.3581 -0.1277 28 F :fyyy 0.0005 0.0137 -0.0039 0.0028 -0.0520 -0.3581 -0.1277 29 F :fyzz -0.0028 0.0134 -0.0012 -0.0074 -0.0509 -0.3667 -0.1508 Orbital 8 9 10 11 1 B :py -0.0000 0.0113 1.1049 -0.2957 2 B :py 0.0000 0.2280 -2.1303 -0.0769 3 B :py 0.0000 -1.5847 10.0665 -0.2555 4 B :py 0.0000 0.0172 -1.2421 -0.1325 5 B :dyz -0.0000 0.0994 0.0929 0.8291 6 B :dyz -0.0000 -0.7589 -0.5112 -4.1788 7 B :dyz -0.0000 -0.7261 0.0912 -0.2175 8 B :fxxy -0.0788 -0.0139 -0.0731 -0.0107 9 B :fyyy 0.0263 -0.0139 -0.0731 -0.0107 10 B :fyzz -0.0000 0.0536 -0.0797 0.0182 11 B :fxxy 0.6526 0.3535 -1.4711 0.0382 12 B :fyyy -0.2175 0.3535 -1.4711 0.0382 13 B :fyzz -0.0000 -0.9941 -1.5673 -0.5229 14 B :g500 0.0060 0.0610 0.0415 0.3882 15 B :g500 -0.0020 0.0610 0.0415 0.3882 16 B :g500 0.0000 -0.0165 0.0227 0.3377 17 F :py 0.0000 0.1975 0.0965 0.5998 18 F :py -0.0000 -0.5922 -0.1912 1.2481 19 F :py 0.0000 2.5022 0.7944 -5.4332 20 F :py 0.0000 0.9481 -0.1749 1.9951 21 F :dyz 0.0000 0.0143 0.0038 0.0000 22 F :dyz -0.0000 -0.0031 -0.0052 -0.1165 23 F :dyz -0.0000 -0.3506 -0.1196 -1.1789 24 F :fxxy 0.0004 -0.0033 -0.0007 0.0285 25 F :fyyy -0.0001 -0.0033 -0.0007 0.0285 26 F :fyzz 0.0000 -0.0121 -0.0025 0.0264 27 F :fxxy 0.0014 -0.2412 -0.0738 0.6057 28 F :fyyy -0.0005 -0.2412 -0.0738 0.6057 29 F :fyzz -0.0000 -0.1779 -0.0564 0.6310 30 F :g500 0.0003 0.0069 0.0032 0.0214 31 F :g500 -0.0001 0.0069 0.0032 0.0214 32 F :g500 0.0000 0.0059 0.0020 0.0197 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :dxy 0.2630 -0.6740 0.2328 0.0988 -1.6106 -0.0000 0.0863 2 B :dxy -1.5084 4.6831 -1.6381 -0.6805 7.0394 0.0000 -0.3775 3 B :dxy 1.3258 -1.1264 0.3228 -0.0580 -0.8531 -0.0000 -0.0162 4 B :fxyz -0.0022 -0.0271 -0.1125 0.0624 -0.0287 0.0000 -0.3498 5 B :fxyz 0.0232 0.2800 0.9277 -0.7057 0.0395 -0.0000 0.0305 6 B :g500 0.1262 -0.3560 0.1223 0.0436 -0.7310 -0.2887 0.1329 7 B :g500 0.1262 -0.3560 0.1223 0.0436 -0.7310 0.2887 0.1329 8 B :g500 0.1265 -0.3526 0.1385 0.0602 -0.7369 0.0000 -0.5393 9 F :dxy 0.0015 0.0050 0.0073 0.0034 0.0004 -0.0000 -0.0127 10 F :dxy 0.0040 0.0109 0.0150 0.1128 -0.0054 -0.0000 0.0281 11 F :dxy 0.0134 0.0981 0.1600 1.1873 -0.0490 -0.0000 0.4335 12 F :fxyz 0.0000 -0.0028 -0.0057 0.0006 -0.0013 0.0000 -0.0189 13 F :fxyz -0.0018 0.0039 0.0269 0.0014 0.0156 0.0000 0.2531 14 F :g500 0.0004 -0.0012 -0.0020 -0.0249 0.0004 -0.0008 -0.0150 15 F :g500 0.0004 -0.0012 -0.0020 -0.0249 0.0004 0.0008 -0.0150 16 F :g500 0.0000 0.0001 -0.0032 -0.0243 0.0011 0.0000 -0.0080 Orbital 8 9 10 1 B :dxy 0.0080 0.3215 -0.1230 2 B :dxy -0.0727 5.2125 -1.7890 3 B :dxy -0.0134 -0.4944 0.1158 4 B :fxyz 1.0751 0.1284 0.3600 5 B :fxyz -0.6413 -0.0051 -0.0510 6 B :g500 0.0516 -0.6710 0.1985 7 B :g500 0.0516 -0.6710 0.1985 8 B :g500 -0.3223 -0.5473 0.5155 9 F :dxy 0.0048 -0.0414 -0.1440 10 F :dxy 0.0339 -0.0116 -0.0215 11 F :dxy 0.2417 0.0509 0.2672 12 F :fxyz 0.0173 -0.0193 -0.0567 13 F :fxyz -0.1638 0.2605 0.7462 14 F :g500 0.0015 -0.0272 -0.0921 15 F :g500 0.0015 -0.0272 -0.0921 16 F :g500 0.0149 -0.0229 -0.0867 Total CPU time used in SIRIUS : 2.68 seconds Total wall time used in SIRIUS : 0.98 seconds Date and time (Linux) : Wed Jan 22 09:42:58 2020 Host name : nazare086.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 : -124.5846498022138604 Iter. 1: Coupled cluster CC2 energy : -124.5844016659571594 Iter. 2: Coupled cluster CC2 energy : -124.5891186065528871 Iter. 3: Coupled cluster CC2 energy : -124.5908179593111811 Iter. 4: Coupled cluster CC2 energy : -124.5907519084140205 Iter. 5: Coupled cluster CC2 energy : -124.5907532318597504 Iter. 6: Coupled cluster CC2 energy : -124.5907717748105910 Iter. 7: Coupled cluster CC2 energy : -124.5907740161442518 Iter. 8: Coupled cluster CC2 energy : -124.5907734720779132 Iter. 9: Coupled cluster CC2 energy : -124.5907734519568777 Iter. 10: Coupled cluster CC2 energy : -124.5907734777765370 Iter. 11: Coupled cluster CC2 energy : -124.5907734747842426 CC2 energy converged to within 0.10D-07 is -124.590773474784 Final 2-norm of the CC vector function: 6.07126679D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1611546683 Total MP2 energy: -124.5846498022 Total CC2 energy: -124.5907734748 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 118745 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.221 Start vector guessed from diagonal ... selected element no.222 Start vector guessed from diagonal ... selected element no.223 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3372418553 9.1768176954 2 0.3650276916 9.9329087635 3 0.4477808834 12.1847376609 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.253531619513680 @@ 1 2 -124.225745783181992 @@ 1 3 -124.142992591352353 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0578 % Double Excitation Contribution : 2.9422 % ||T1||/||T2|| : 5.7435 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 | | 0.868615 | | 1 1 | 2 5 | 222 | | 0.398078 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.071526 | | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.035476 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | 0.035737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.197036 Printed all double excitations greater than 0.034306 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1458 % Double Excitation Contribution : 2.8542 % ||T1||/||T2|| : 5.8340 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 | | -0.426218 | | 1 1 | 2 5 | 222 | | 0.873860 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.073366 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.054080 | | 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.035851 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.036400 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.036400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.197125 Printed all double excitations greater than 0.033789 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0655 % Double Excitation Contribution : 7.9345 % ||T1||/||T2|| : 3.4063 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 | | -0.593138 | | 2 2 | 2 1 | 277 | | 0.250572 | | 3 3 | 1 1 | 307 | | -0.593138 | | 3 3 | 2 1 | 308 | | 0.250572 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.070283 | | 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.063530 | | 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | 0.117679 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.070283 | | 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.063530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9279 Printed all single excitations greater than 0.191902 Printed all double excitations greater than 0.056337 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 237153 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.221 Start vector guessed from diagonal ... selected element no.222 Start vector guessed from diagonal ... selected element no.223 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2991710549 8.1408585189 2 0.3343728412 9.0987478516 3 0.3891253048 10.5886381742 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.291602419902361 @@ 1 2 -124.256400633571857 @@ 1 3 -124.201648170003992 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3860 % Double Excitation Contribution (+/-): 0.1565 % / 0.4575 % ||T1||/||T2|| : 12.7228 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 | | 0.903658 | | 1 1 | 3 5 | 223 | | 0.308414 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.020571 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.018285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.199385 Printed all double excitations greater than 0.015672 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5134 % Double Excitation Contribution (+/-): 0.0970 % / 0.3896 % ||T1||/||T2|| : 14.3004 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 | | -0.204364 | | 1 1 | 2 5 | 222 | | 0.941737 | | 1 1 | 6 5 | 226 | | 0.210408 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.023239 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.014293 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.019280 | | 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | 0.014767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.199513 Printed all double excitations greater than 0.013952 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0148 % Double Excitation Contribution (+/-): 0.9661 % / 1.0191 % ||T1||/||T2|| : 7.0266 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 | | -0.620317 | | 2 2 | 2 1 | 277 | | 0.289182 | | 3 3 | 1 1 | 307 | | -0.620317 | | 3 3 | 2 1 | 308 | | 0.289182 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | 0.050756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.198005 Printed all double excitations greater than 0.028179 ******************************************************************************* -------------------------- 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 0.2328419592 6.3359520108 2 0.3944321706 10.7330453388 3 0.5179930474 14.0953078307 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.357931515627058 @@ 2 2 -124.196341304191066 @@ 2 3 -124.072780427392985 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0263 % Double Excitation Contribution : 2.9737 % ||T1||/||T2|| : 5.7121 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 | | 0.908508 | | 2 1 | 2 5 | 126 | | -0.343341 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.047335 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.051223 | | 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | -0.037483 | | 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.037483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.197004 Printed all double excitations greater than 0.034489 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7469 % Double Excitation Contribution : 3.2531 % ||T1||/||T2|| : 5.4534 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 | | 0.360742 | | 2 1 | 2 5 | 126 | | 0.891821 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.042299 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.085812 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.065685 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.049066 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.196720 Printed all double excitations greater than 0.036073 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4071 % Double Excitation Contribution : 6.5929 % ||T1||/||T2|| : 3.7640 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 | | 0.633777 | | 1 2 | 2 1 | 157 | | 0.197193 | | 2 1 | 1 4 | 94 | | -0.618323 | | 2 1 | 2 4 | 95 | | 0.266428 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.053880 | | 2 1 1 1 | 17 13 3 5 | 79 233 | 52511 | -0.072187 | | 2 1 1 1 | 17 13 4 5 | 110 233 | 52542 | -0.058359 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.057111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.193295 Printed all double excitations greater than 0.051353 ******************************************************************************* -------------------------- 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 0.1239399798 3.3725784099 2 0.3834857371 10.4351777309 3 0.4949090030 13.4671590291 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.466833494961790 @@ 2 2 -124.207287737698493 @@ 2 3 -124.095864471801917 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6845 % Double Excitation Contribution (+/-): 0.0715 % / 0.2440 % ||T1||/||T2|| : 17.7755 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 | | 0.857974 | | 2 1 | 2 5 | 126 | | -0.491216 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.014448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.199684 Printed all double excitations greater than 0.011234 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3144 % Double Excitation Contribution (+/-): 0.1281 % / 0.5574 % ||T1||/||T2|| : 12.0361 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 | | 0.500124 | | 2 1 | 2 5 | 126 | | 0.838683 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.031745 | | 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.018272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.199313 Printed all double excitations greater than 0.016560 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7464 % Double Excitation Contribution (+/-): 0.6968 % / 1.5567 % ||T1||/||T2|| : 6.5859 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 | | 0.866375 | | 2 1 | 2 4 | 95 | | -0.433012 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | -0.033882 | | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.037258 | | 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | 0.036204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.197734 Printed all double excitations greater than 0.030024 ******************************************************************************* -------------------------- 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 0.2328419592 6.3359520108 2 0.3944321706 10.7330453388 3 0.5179930474 14.0953078307 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.357931515627072 @@ 3 2 -124.196341304191151 @@ 3 3 -124.072780427392999 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0263 % Double Excitation Contribution : 2.9737 % ||T1||/||T2|| : 5.7121 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 | | 0.908508 | | 3 1 | 2 5 | 126 | | -0.343341 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.047335 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.051223 | | 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | 0.037483 | | 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.037483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.197004 Printed all double excitations greater than 0.034489 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7469 % Double Excitation Contribution : 3.2531 % ||T1||/||T2|| : 5.4534 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 | | 0.360742 | | 3 1 | 2 5 | 126 | | 0.891821 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.042299 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.085812 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.065685 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.049066 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.196720 Printed all double excitations greater than 0.036073 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4071 % Double Excitation Contribution : 6.5929 % ||T1||/||T2|| : 3.7640 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 | | 0.633777 | | 1 3 | 2 1 | 173 | | 0.197193 | | 3 1 | 1 4 | 94 | | -0.618323 | | 3 1 | 2 4 | 95 | | 0.266428 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.057111 | | 3 1 1 1 | 16 37 2 5 | 47 257 | 57903 | -0.058359 | | 3 1 1 1 | 16 37 3 5 | 78 257 | 57934 | -0.072187 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.053880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.193295 Printed all double excitations greater than 0.051353 ******************************************************************************* -------------------------- 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 0.1239399798 3.3725784099 2 0.3834857371 10.4351777309 3 0.4949090030 13.4671590291 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.466833494961804 @@ 3 2 -124.207287737698564 @@ 3 3 -124.095864471801917 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6845 % Double Excitation Contribution (+/-): 0.0715 % / 0.2440 % ||T1||/||T2|| : 17.7755 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 | | 0.857974 | | 3 1 | 2 5 | 126 | | -0.491216 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.014448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.199684 Printed all double excitations greater than 0.011234 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3144 % Double Excitation Contribution (+/-): 0.1281 % / 0.5574 % ||T1||/||T2|| : 12.0361 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 | | 0.500124 | | 3 1 | 2 5 | 126 | | 0.838683 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.031745 | | 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.018272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.199313 Printed all double excitations greater than 0.016560 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7464 % Double Excitation Contribution (+/-): 0.6968 % / 1.5567 % ||T1||/||T2|| : 6.5859 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 | | 0.866375 | | 3 1 | 2 4 | 95 | | -0.433012 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.036204 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | 0.037258 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | 0.033882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.197734 Printed all double excitations greater than 0.030024 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 99072 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 65 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no. 81 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4108674532 11.1802721279 2 0.4110210858 11.1844526853 3 0.5200530139 14.1513623708 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.179906021602363 @@ 4 2 -124.179752388940301 @@ 4 3 -124.070720460882285 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7424 % Double Excitation Contribution : 7.2576 % ||T1||/||T2|| : 3.5747 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 | | 0.612815 | | 2 3 | 2 1 | 113 | | -0.281177 | | 3 2 | 1 1 | 81 | | 0.612815 | | 3 2 | 2 1 | 82 | | -0.281177 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.065551 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.065551 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.071975 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.071975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.192606 Printed all double excitations greater than 0.053880 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3220 % Double Excitation Contribution : 6.6780 % ||T1||/||T2|| : 3.7383 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 | | -0.614630 | | 2 3 | 2 1 | 113 | | 0.281034 | | 3 2 | 1 1 | 81 | | 0.614630 | | 3 2 | 2 1 | 82 | | -0.281034 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.063154 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.063154 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.063154 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.063154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.193207 Printed all double excitations greater than 0.051684 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3663 % Double Excitation Contribution : 4.6337 % ||T1||/||T2|| : 4.5366 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.972112 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.128015 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.045360 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.045360 | | 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.075140 | | 4 1 1 1 | 1 44 5 3 | 65 154 | 72867 | -0.058440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.195311 Printed all double excitations greater than 0.043052 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 198002 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 65 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no. 81 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4007485298 10.9049222152 2 0.4104589868 11.1691571915 3 0.5130942772 13.9620055141 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.190024945013903 @@ 4 2 -124.180314488013082 @@ 4 3 -124.077679197535844 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8377 % Double Excitation Contribution (+/-): 0.5997 % / 1.5626 % ||T1||/||T2|| : 6.7265 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.624667 | | 2 3 | 2 1 | 113 | | -0.287550 | | 3 2 | 1 1 | 81 | | 0.624667 | | 3 2 | 2 1 | 82 | | -0.287550 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.030444 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.030444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.197826 Printed all double excitations greater than 0.029410 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5928 % Double Excitation Contribution (+/-): 0.6312 % / 1.7760 % ||T1||/||T2|| : 6.3673 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 | | -0.629028 | | 2 3 | 2 1 | 113 | | 0.286202 | | 3 2 | 1 1 | 81 | | 0.629028 | | 3 2 | 2 1 | 82 | | -0.286202 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.035592 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.035592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.197578 Printed all double excitations greater than 0.031030 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4218 % Double Excitation Contribution (+/-): 0.1007 % / 0.4775 % ||T1||/||T2|| : 13.1130 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.988126 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.028444 | | 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | 0.018720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.199421 Printed all double excitations greater than 0.015208 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 : -124.5907734747842426 Iter. 1: Coupled cluster CCSD energy : -124.5852928721980675 Iter. 2: Coupled cluster CCSD energy : -124.5937933027412328 Iter. 3: Coupled cluster CCSD energy : -124.5963976836845291 Iter. 4: Coupled cluster CCSD energy : -124.5957814715642513 Iter. 5: Coupled cluster CCSD energy : -124.5958260923069361 Iter. 6: Coupled cluster CCSD energy : -124.5958036306774659 Iter. 7: Coupled cluster CCSD energy : -124.5958001721118080 Iter. 8: Coupled cluster CCSD energy : -124.5957991143463062 Iter. 9: Coupled cluster CCSD energy : -124.5957992344462895 Iter. 10: Coupled cluster CCSD energy : -124.5957989230358862 Iter. 11: Coupled cluster CCSD energy : -124.5957989383573903 Iter. 12: Coupled cluster CCSD energy : -124.5957989236940762 Iter. 13: Coupled cluster CCSD energy : -124.5957989284164569 CCSD energy converged to within 0.10D-07 is -124.595798928416 Final 2-norm of the CC vector function: 1.98876450D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1611546683 Total RSTAR energy: -124.5907734748 Total CCSD energy: -124.5957989284 +--------------------------------------------+ ! 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 0.3411502230 9.2831697920 2 0.3648753911 9.9287644571 3 0.4735568234 12.8861366675 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.254648705391858 @@ 1 2 -124.230923537274066 @@ 1 3 -124.122242104990463 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2828 % Double Excitation Contribution : 4.7172 % ||T1||/||T2|| : 4.4943 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 | | 0.870161 | | 1 1 | 2 5 | 222 | | 0.384848 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.085087 | | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.068921 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | 0.054700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.195226 Printed all double excitations greater than 0.043438 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2728 % Double Excitation Contribution : 6.7272 % ||T1||/||T2|| : 3.7236 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | -0.408441 | | 1 1 | 2 5 | 222 | | 0.857209 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.092775 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.059367 | | 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.054131 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.093219 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.093219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.193156 Printed all double excitations greater than 0.051874 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.8395 % Double Excitation Contribution : 28.1605 % ||T1||/||T2|| : 1.5972 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 | | -0.530168 | | 2 2 | 2 1 | 277 | | 0.211306 | | 3 3 | 1 1 | 307 | | -0.530168 | | 3 3 | 2 1 | 308 | | 0.211306 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | -0.233749 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.226944 | | 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | -0.233749 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.226944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9294 Printed all single excitations greater than 0.169516 Printed all double excitations greater than 0.106133 -------------------------- 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 0.3048776171 8.2961419747 2 0.3401711651 9.2565282708 3 0.3964695206 10.7884844532 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.290921311362894 @@ 1 2 -124.255627763311963 @@ 1 3 -124.199329407793911 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0238 % Double Excitation Contribution (+/-): 0.1742 % / 0.8020 % ||T1||/||T2|| : 10.0717 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 | | 0.899724 | | 1 1 | 3 5 | 223 | | 0.305742 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.023873 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.025512 | | 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | 0.022325 | | 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | 0.021616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.199021 Printed all double excitations greater than 0.019761 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1408 % Double Excitation Contribution (+/-): 0.0912 % / 0.7681 % ||T1||/||T2|| : 10.7416 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 | | -0.227470 | | 1 1 | 2 5 | 222 | | 0.935418 | | 1 1 | 6 5 | 226 | | 0.212027 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.031816 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.025400 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.021644 | | 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | 0.021859 | | 2 2 1 1 | 2 1 5 5 | 126 125 | (-) 64953 | -0.020542 | | 3 3 1 1 | 2 1 5 5 | 126 125 | (-) 90604 | -0.020542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.199139 Printed all double excitations greater than 0.018539 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0665 % Double Excitation Contribution (+/-): 0.7673 % / 1.1662 % ||T1||/||T2|| : 7.1217 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 | | -0.616261 | | 2 2 | 2 1 | 277 | | 0.292089 | | 3 3 | 1 1 | 307 | | -0.616261 | | 3 3 | 2 1 | 308 | | 0.292089 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | 0.034832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.198057 Printed all double excitations greater than 0.027810 ******************************************************************************* -------------------------- 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 0.2336887120 6.3589933288 2 0.3957281500 10.7683107323 3 0.5283357006 14.3767457396 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.362110216376607 @@ 2 2 -124.200070778417810 @@ 2 3 -124.067463227863470 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8318 % Double Excitation Contribution : 5.1682 % ||T1||/||T2|| : 4.2836 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 | | 0.896173 | | 2 1 | 2 5 | 126 | | -0.345459 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.069427 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.084633 | | 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | -0.051467 | | 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.051467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.194763 Printed all double excitations greater than 0.045467 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1700 % Double Excitation Contribution : 6.8300 % ||T1||/||T2|| : 3.6934 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 | | 0.355017 | | 2 1 | 2 5 | 126 | | 0.871521 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 23 3 4 | 86 188 | 42348 | -0.057376 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.120397 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.125387 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.079715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.193049 Printed all double excitations greater than 0.052269 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2137 % Double Excitation Contribution : 10.7863 % ||T1||/||T2|| : 2.8759 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 | | 0.584405 | | 1 2 | 2 1 | 157 | | 0.199658 | | 2 1 | 1 4 | 94 | | -0.623495 | | 2 1 | 2 4 | 95 | | 0.278137 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.072551 | | 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.110295 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.142504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9409 Printed all single excitations greater than 0.188906 Printed all double excitations greater than 0.065685 ******************************************************************************* -------------------------- 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 0.1293715709 3.5203795203 2 0.3874235779 10.5423318298 3 0.5053736672 13.7519170284 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.466427357564896 @@ 2 2 -124.208375350532933 @@ 2 3 -124.090425261192479 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4954 % Double Excitation Contribution (+/-): 0.0730 % / 0.4316 % ||T1||/||T2|| : 14.0420 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 | | 0.857186 | | 2 1 | 2 5 | 126 | | -0.490583 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.023120 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.017521 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | -0.014442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.199495 Printed all double excitations greater than 0.014207 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8172 % Double Excitation Contribution (+/-): 0.1341 % / 1.0487 % ||T1||/||T2|| : 9.1404 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 | | 0.498488 | | 2 1 | 2 5 | 126 | | 0.837332 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.023336 | | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.047433 | | 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.032176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198814 Printed all double excitations greater than 0.021751 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6963 % Double Excitation Contribution (+/-): 0.5267 % / 1.7770 % ||T1||/||T2|| : 6.5122 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 | | 0.856674 | | 2 1 | 2 4 | 95 | | -0.437760 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 30 2 3 | 42 140 | (+) 31456 | -0.008795 | | 2 1 1 1 | 11 30 2 3 | 42 140 | (-) 31456 | 0.010416 | | 2 1 1 1 | 16 30 2 3 | 47 140 | (+) 31461 | 0.006489 | | 2 1 1 1 | 17 30 2 3 | 48 140 | (-) 31462 | 0.006799 | | 2 1 1 1 | 26 30 2 3 | 57 140 | (-) 31471 | 0.006388 | | 2 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | -0.008464 | | 2 1 1 1 | 2 30 4 3 | 95 140 | (-) 31509 | 0.014568 | | 2 1 1 1 | 5 30 4 3 | 98 140 | (-) 31512 | 0.009789 | | 2 1 1 1 | 7 30 4 3 | 100 140 | (-) 31514 | -0.024312 | | 2 1 1 1 | 15 30 4 3 | 108 140 | (-) 31522 | -0.009927 | | 2 1 1 1 | 24 30 5 3 | 148 140 | (-) 31562 | -0.018036 | | 2 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | -0.008276 | | 2 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | -0.018358 | | 2 1 1 1 | 27 30 5 3 | 151 140 | (-) 31565 | 0.009725 | | 2 1 1 1 | 28 30 5 3 | 152 140 | (-) 31566 | 0.021740 | | 2 1 1 1 | 29 30 5 3 | 153 140 | (-) 31567 | -0.008709 | | 2 1 1 1 | 31 30 5 3 | 155 140 | (-) 31569 | 0.019517 | | 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | -0.021431 | | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.024807 | | 2 1 1 1 | 9 31 1 3 | 9 141 | (+) 31649 | 0.011012 | | 2 1 1 1 | 9 31 1 3 | 9 141 | (-) 31649 | -0.012267 | | 2 1 1 1 | 10 31 1 3 | 10 141 | (+) 31650 | 0.013684 | | 2 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | -0.016760 | | 2 1 1 1 | 12 31 1 3 | 12 141 | (+) 31652 | -0.011050 | | 2 1 1 1 | 12 31 1 3 | 12 141 | (-) 31652 | 0.012832 | | 2 1 1 1 | 13 31 1 3 | 13 141 | (+) 31653 | -0.008900 | | 2 1 1 1 | 13 31 1 3 | 13 141 | (-) 31653 | 0.011121 | | 2 1 1 1 | 19 31 1 3 | 19 141 | (-) 31659 | 0.006819 | | 2 1 1 1 | 2 32 2 3 | 33 142 | (-) 31899 | 0.018936 | | 2 1 1 1 | 4 32 2 3 | 35 142 | (-) 31901 | 0.011577 | | 2 1 1 1 | 5 32 2 3 | 36 142 | (-) 31902 | -0.006165 | | 2 1 1 1 | 6 32 2 3 | 37 142 | (-) 31903 | -0.012901 | | 2 1 1 1 | 9 32 2 3 | 40 142 | (-) 31906 | -0.010487 | | 2 1 1 1 | 26 32 3 3 | 88 142 | (-) 31954 | -0.015156 | | 2 1 1 1 | 27 32 3 3 | 89 142 | (-) 31955 | 0.010113 | | 2 1 1 1 | 28 32 3 3 | 90 142 | (-) 31956 | 0.008622 | | 2 1 1 1 | 31 32 3 3 | 93 142 | (-) 31959 | -0.006923 | | 2 1 1 1 | 26 32 4 3 | 119 142 | (+) 31985 | 0.011332 | | 2 1 1 1 | 26 32 4 3 | 119 142 | (-) 31985 | -0.013614 | | 2 1 1 1 | 27 32 4 3 | 120 142 | (+) 31986 | -0.007440 | | 2 1 1 1 | 27 32 4 3 | 120 142 | (-) 31986 | 0.008638 | | 2 1 1 1 | 28 32 4 3 | 121 142 | (+) 31987 | -0.006668 | | 2 1 1 1 | 28 32 4 3 | 121 142 | (-) 31987 | 0.008392 | | 2 1 1 1 | 31 32 4 3 | 124 142 | (-) 31990 | -0.006451 | | 2 1 1 1 | 29 35 1 3 | 29 145 | (-) 32573 | 0.008809 | | 2 1 1 1 | 3 35 2 3 | 34 145 | (-) 32578 | -0.007506 | | 2 1 1 1 | 20 21 5 4 | 144 186 | (+) 41954 | -0.016769 | | 2 1 1 1 | 21 21 5 4 | 145 186 | (+) 41955 | -0.010965 | | 2 1 1 1 | 21 21 5 4 | 145 186 | (-) 41955 | -0.011243 | | 2 1 1 1 | 22 21 5 4 | 146 186 | (+) 41956 | -0.018749 | | 2 1 1 1 | 22 21 5 4 | 146 186 | (-) 41956 | -0.016964 | | 2 1 1 1 | 23 21 5 4 | 147 186 | (+) 41957 | -0.006144 | | 2 1 1 1 | 23 21 5 4 | 147 186 | (-) 41957 | -0.016522 | | 2 1 1 1 | 24 21 5 4 | 148 186 | (+) 41958 | 0.018518 | | 2 1 1 1 | 24 21 5 4 | 148 186 | (-) 41958 | 0.007394 | | 2 1 1 1 | 25 21 5 4 | 149 186 | (+) 41959 | -0.008390 | | 2 1 1 1 | 25 21 5 4 | 149 186 | (-) 41959 | -0.013094 | | 2 1 1 1 | 27 21 5 4 | 151 186 | (+) 41961 | 0.012558 | | 2 1 1 1 | 27 21 5 4 | 151 186 | (-) 41961 | 0.014469 | | 2 1 1 1 | 28 21 5 4 | 152 186 | (-) 41962 | 0.009829 | | 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.006679 | | 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.006121 | | 2 1 1 1 | 30 22 1 4 | 30 187 | (-) 42066 | 0.007893 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.011829 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.024237 | | 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.014314 | | 2 1 1 1 | 30 22 2 4 | 61 187 | (-) 42097 | 0.007520 | | 2 1 1 1 | 29 23 1 4 | 29 188 | (+) 42291 | 0.014918 | | 2 1 1 1 | 30 23 1 4 | 30 188 | (-) 42292 | 0.008939 | | 2 1 1 1 | 31 23 1 4 | 31 188 | (+) 42293 | 0.011582 | | 2 1 1 1 | 31 23 1 4 | 31 188 | (-) 42293 | 0.008943 | | 2 1 1 1 | 1 23 2 4 | 32 188 | (-) 42294 | 0.010867 | | 2 1 1 1 | 2 23 2 4 | 33 188 | (+) 42295 | -0.011763 | | 2 1 1 1 | 3 23 2 4 | 34 188 | (-) 42296 | 0.010066 | | 2 1 1 1 | 5 23 2 4 | 36 188 | (+) 42298 | -0.007938 | | 2 1 1 1 | 5 23 2 4 | 36 188 | (-) 42298 | -0.007585 | | 2 1 1 1 | 6 23 2 4 | 37 188 | (-) 42299 | -0.007938 | | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.012506 | | 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.006111 | | 1 1 2 1 | 1 30 1 3 | 156 140 | (-) 31570 | -0.006163 | | 1 1 2 1 | 2 30 1 3 | 157 140 | (-) 31571 | -0.006981 | | 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | 0.025245 | | 1 1 2 1 | 49 30 1 3 | 204 140 | (-) 31618 | -0.013086 | | 1 1 2 1 | 50 30 1 3 | 205 140 | (+) 31619 | 0.011991 | | 1 1 2 1 | 50 30 1 3 | 205 140 | (-) 31619 | -0.016878 | | 1 1 2 1 | 52 30 1 3 | 207 140 | (+) 31621 | -0.010431 | | 1 1 2 1 | 52 30 1 3 | 207 140 | (-) 31621 | 0.012661 | | 1 1 2 1 | 53 30 1 3 | 208 140 | (+) 31622 | -0.009623 | | 1 1 2 1 | 53 30 1 3 | 208 140 | (-) 31622 | 0.011419 | | 1 1 2 1 | 51 31 1 3 | 206 141 | (-) 31846 | -0.006615 | | 1 1 2 1 | 54 31 1 3 | 209 141 | (-) 31849 | -0.006876 | | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.023820 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.015259 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | -0.012222 | | 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | -0.009649 | | 1 1 2 1 | 15 23 1 4 | 170 188 | (+) 42432 | -0.006296 | | 1 1 2 1 | 15 23 1 4 | 170 188 | (-) 42432 | 0.010922 | | 4 1 3 1 | 4 30 1 3 | 214 140 | (-) 31628 | 0.006774 | | 4 1 3 1 | 1 31 1 3 | 211 141 | (-) 31851 | 0.013475 | | 4 3 1 1 | 7 16 3 3 | 39 78 | (-) 87135 | -0.016522 | | 4 3 1 1 | 8 16 3 3 | 40 78 | (-) 87136 | 0.010867 | | 4 3 1 1 | 10 10 5 4 | 74 103 | (+) 90720 | -0.006144 | | 4 3 1 1 | 10 10 5 4 | 74 103 | (-) 90720 | 0.009725 | | 4 3 1 1 | 11 10 5 4 | 75 103 | (-) 90721 | -0.006165 | | 4 3 1 1 | 16 12 1 4 | 16 105 | (-) 90946 | 0.006163 | | 2 3 3 1 | 12 17 1 3 | 123 79 | (-) 87361 | -0.009829 | | 2 3 3 1 | 13 17 1 3 | 124 79 | (-) 87362 | 0.007938 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.018434 | | 4 1 1 3 | 14 7 5 1 | 78 178 | (-) 101374 | 0.012326 | | 4 1 1 3 | 3 9 2 1 | 19 180 | (-) 101599 | 0.008642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.197683 Printed all double excitations greater than 0.006071 ******************************************************************************* -------------------------- 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 0.2336887120 6.3589933288 2 0.3957281500 10.7683107323 3 0.5283357006 14.3767457396 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.362110216376607 @@ 3 2 -124.200070778417867 @@ 3 3 -124.067463227863470 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8318 % Double Excitation Contribution : 5.1682 % ||T1||/||T2|| : 4.2836 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 | | 0.896173 | | 3 1 | 2 5 | 126 | | -0.345459 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.069427 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.084633 | | 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | 0.051467 | | 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.051467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.194763 Printed all double excitations greater than 0.045467 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1700 % Double Excitation Contribution : 6.8300 % ||T1||/||T2|| : 3.6934 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 | | 0.355017 | | 3 1 | 2 5 | 126 | | 0.871521 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 23 3 4 | 86 188 | 42348 | -0.057376 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.120397 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.125387 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.079715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.193049 Printed all double excitations greater than 0.052269 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2137 % Double Excitation Contribution : 10.7863 % ||T1||/||T2|| : 2.8759 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 | | 0.584405 | | 1 3 | 2 1 | 173 | | 0.199658 | | 3 1 | 1 4 | 94 | | -0.623495 | | 3 1 | 2 4 | 95 | | 0.278137 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.072551 | | 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.110295 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.142504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9409 Printed all single excitations greater than 0.188906 Printed all double excitations greater than 0.065685 ******************************************************************************* -------------------------- 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 0.1293715709 3.5203795203 2 0.3874235779 10.5423318298 3 0.5053736672 13.7519170284 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.466427357564882 @@ 3 2 -124.208375350532990 @@ 3 3 -124.090425261192465 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4954 % Double Excitation Contribution (+/-): 0.0730 % / 0.4316 % ||T1||/||T2|| : 14.0420 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 | | 0.857186 | | 3 1 | 2 5 | 126 | | -0.490583 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.023120 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.017521 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | -0.014442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.199495 Printed all double excitations greater than 0.014207 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8172 % Double Excitation Contribution (+/-): 0.1341 % / 1.0487 % ||T1||/||T2|| : 9.1404 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 | | 0.498488 | | 3 1 | 2 5 | 126 | | 0.837332 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.023336 | | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.047433 | | 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.032176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198814 Printed all double excitations greater than 0.021751 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6963 % Double Excitation Contribution (+/-): 0.5267 % / 1.7770 % ||T1||/||T2|| : 6.5122 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 | | 0.856674 | | 3 1 | 2 4 | 95 | | -0.437760 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 30 2 3 | 42 140 | (+) 31456 | -0.008795 | | 3 1 1 1 | 11 30 2 3 | 42 140 | (-) 31456 | 0.010416 | | 3 1 1 1 | 16 30 2 3 | 47 140 | (+) 31461 | 0.006489 | | 3 1 1 1 | 17 30 2 3 | 48 140 | (-) 31462 | 0.006799 | | 3 1 1 1 | 26 30 2 3 | 57 140 | (-) 31471 | 0.006388 | | 3 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | -0.008464 | | 3 1 1 1 | 2 30 4 3 | 95 140 | (-) 31509 | 0.014568 | | 3 1 1 1 | 5 30 4 3 | 98 140 | (-) 31512 | 0.009789 | | 3 1 1 1 | 7 30 4 3 | 100 140 | (-) 31514 | -0.024312 | | 3 1 1 1 | 15 30 4 3 | 108 140 | (-) 31522 | -0.009927 | | 3 1 1 1 | 24 30 5 3 | 148 140 | (-) 31562 | -0.018036 | | 3 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | -0.008276 | | 3 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | -0.018358 | | 3 1 1 1 | 27 30 5 3 | 151 140 | (-) 31565 | -0.009725 | | 3 1 1 1 | 28 30 5 3 | 152 140 | (-) 31566 | 0.021740 | | 3 1 1 1 | 29 30 5 3 | 153 140 | (-) 31567 | -0.008709 | | 3 1 1 1 | 31 30 5 3 | 155 140 | (-) 31569 | 0.019517 | | 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.025245 | | 3 1 1 1 | 9 31 1 3 | 9 141 | (-) 31649 | -0.013086 | | 3 1 1 1 | 10 31 1 3 | 10 141 | (+) 31650 | 0.011991 | | 3 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | -0.016878 | | 3 1 1 1 | 12 31 1 3 | 12 141 | (+) 31652 | -0.010431 | | 3 1 1 1 | 12 31 1 3 | 12 141 | (-) 31652 | 0.012661 | | 3 1 1 1 | 13 31 1 3 | 13 141 | (+) 31653 | -0.009623 | | 3 1 1 1 | 13 31 1 3 | 13 141 | (-) 31653 | 0.011419 | | 3 1 1 1 | 19 31 1 3 | 19 141 | (-) 31659 | 0.006774 | | 3 1 1 1 | 2 32 2 3 | 33 142 | (-) 31899 | 0.018936 | | 3 1 1 1 | 4 32 2 3 | 35 142 | (-) 31901 | 0.011577 | | 3 1 1 1 | 5 32 2 3 | 36 142 | (-) 31902 | 0.006165 | | 3 1 1 1 | 6 32 2 3 | 37 142 | (-) 31903 | -0.012901 | | 3 1 1 1 | 9 32 2 3 | 40 142 | (-) 31906 | -0.010487 | | 3 1 1 1 | 26 32 3 3 | 88 142 | (-) 31954 | -0.013614 | | 3 1 1 1 | 27 32 3 3 | 89 142 | (-) 31955 | 0.008638 | | 3 1 1 1 | 28 32 3 3 | 90 142 | (-) 31956 | 0.008392 | | 3 1 1 1 | 31 32 3 3 | 93 142 | (-) 31959 | -0.006451 | | 3 1 1 1 | 26 32 4 3 | 119 142 | (-) 31985 | -0.015156 | | 3 1 1 1 | 27 32 4 3 | 120 142 | (-) 31986 | 0.010113 | | 3 1 1 1 | 28 32 4 3 | 121 142 | (-) 31987 | 0.008622 | | 3 1 1 1 | 31 32 4 3 | 124 142 | (-) 31990 | -0.006923 | | 3 1 1 1 | 29 35 1 3 | 29 145 | (-) 32573 | 0.008809 | | 3 1 1 1 | 3 35 2 3 | 34 145 | (-) 32578 | -0.007506 | | 3 1 1 1 | 20 21 5 4 | 144 186 | (+) 41954 | -0.016769 | | 3 1 1 1 | 21 21 5 4 | 145 186 | (+) 41955 | -0.010965 | | 3 1 1 1 | 21 21 5 4 | 145 186 | (-) 41955 | -0.011243 | | 3 1 1 1 | 22 21 5 4 | 146 186 | (+) 41956 | -0.018749 | | 3 1 1 1 | 22 21 5 4 | 146 186 | (-) 41956 | -0.016964 | | 3 1 1 1 | 23 21 5 4 | 147 186 | (+) 41957 | 0.006144 | | 3 1 1 1 | 23 21 5 4 | 147 186 | (-) 41957 | 0.016522 | | 3 1 1 1 | 24 21 5 4 | 148 186 | (+) 41958 | 0.018518 | | 3 1 1 1 | 24 21 5 4 | 148 186 | (-) 41958 | 0.007394 | | 3 1 1 1 | 25 21 5 4 | 149 186 | (+) 41959 | -0.008390 | | 3 1 1 1 | 25 21 5 4 | 149 186 | (-) 41959 | -0.013094 | | 3 1 1 1 | 27 21 5 4 | 151 186 | (+) 41961 | 0.012558 | | 3 1 1 1 | 27 21 5 4 | 151 186 | (-) 41961 | 0.014469 | | 3 1 1 1 | 28 21 5 4 | 152 186 | (-) 41962 | -0.009829 | | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.024237 | | 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.014314 | | 3 1 1 1 | 30 22 1 4 | 30 187 | (-) 42066 | 0.007520 | | 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.006679 | | 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.006121 | | 3 1 1 1 | 30 22 2 4 | 61 187 | (-) 42097 | 0.007893 | | 3 1 1 1 | 29 23 1 4 | 29 188 | (+) 42291 | 0.014918 | | 3 1 1 1 | 30 23 1 4 | 30 188 | (-) 42292 | 0.008939 | | 3 1 1 1 | 31 23 1 4 | 31 188 | (+) 42293 | 0.011582 | | 3 1 1 1 | 31 23 1 4 | 31 188 | (-) 42293 | 0.008943 | | 3 1 1 1 | 1 23 2 4 | 32 188 | (-) 42294 | -0.010867 | | 3 1 1 1 | 2 23 2 4 | 33 188 | (+) 42295 | -0.011763 | | 3 1 1 1 | 3 23 2 4 | 34 188 | (-) 42296 | 0.010066 | | 3 1 1 1 | 5 23 2 4 | 36 188 | (+) 42298 | -0.007938 | | 3 1 1 1 | 5 23 2 4 | 36 188 | (-) 42298 | -0.007585 | | 3 1 1 1 | 6 23 2 4 | 37 188 | (-) 42299 | 0.007938 | | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.012506 | | 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.006111 | | 3 1 1 1 | 15 23 5 4 | 139 188 | (-) 42401 | 0.010922 | | 4 1 2 1 | 1 30 1 3 | 156 140 | (-) 31570 | 0.006163 | | 4 1 2 1 | 2 30 1 3 | 157 140 | (-) 31571 | -0.006981 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | 0.024807 | | 1 1 3 1 | 33 30 1 3 | 204 140 | (-) 31618 | -0.012267 | | 1 1 3 1 | 34 30 1 3 | 205 140 | (-) 31619 | -0.016760 | | 1 1 3 1 | 36 30 1 3 | 207 140 | (-) 31621 | 0.012832 | | 1 1 3 1 | 37 30 1 3 | 208 140 | (-) 31622 | 0.011121 | | 1 1 3 1 | 43 30 1 3 | 214 140 | (-) 31628 | 0.006819 | | 1 1 3 1 | 35 31 1 3 | 206 141 | (-) 31846 | -0.006615 | | 1 1 3 1 | 38 31 1 3 | 209 141 | (-) 31849 | -0.006876 | | 1 1 3 1 | 40 31 1 3 | 211 141 | (-) 31851 | 0.013475 | | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.023820 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.015259 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | -0.012222 | | 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | -0.009649 | | 4 2 1 1 | 7 16 3 3 | 39 78 | (-) 87135 | -0.016522 | | 4 2 1 1 | 8 16 3 3 | 40 78 | (-) 87136 | 0.010867 | | 4 2 1 1 | 10 10 5 4 | 74 103 | (+) 90720 | -0.006144 | | 4 2 1 1 | 10 10 5 4 | 74 103 | (-) 90720 | 0.009725 | | 4 2 1 1 | 11 10 5 4 | 75 103 | (-) 90721 | -0.006165 | | 4 2 1 1 | 16 12 1 4 | 16 105 | (-) 90946 | 0.006163 | | 4 2 1 1 | 2 5 1 5 | 2 129 | (+) 94340 | 0.011050 | | 4 2 1 1 | 3 5 1 5 | 3 129 | (+) 94341 | 0.008900 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.011829 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.018434 | | 4 2 1 1 | 14 5 2 5 | 30 129 | (-) 94368 | 0.012326 | | 3 2 2 1 | 2 6 1 5 | 82 130 | (+) 94562 | -0.011332 | | 3 2 2 1 | 3 6 1 5 | 83 130 | (+) 94563 | 0.007440 | | 3 2 2 1 | 4 6 1 5 | 84 130 | (+) 94564 | 0.006668 | | 2 2 3 1 | 12 17 1 3 | 123 79 | (-) 87361 | -0.009829 | | 2 2 3 1 | 13 17 1 3 | 124 79 | (-) 87362 | 0.007938 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | 0.021431 | | 2 2 3 1 | 30 4 1 5 | 141 128 | (+) 94337 | -0.011012 | | 2 2 3 1 | 31 4 1 5 | 142 128 | (+) 94338 | -0.013684 | | 2 2 3 1 | 2 6 1 5 | 113 130 | (+) 94593 | 0.006296 | | 2 2 3 1 | 2 6 1 5 | 113 130 | (-) 94593 | 0.008642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.197683 Printed all double excitations greater than 0.006071 ******************************************************************************* -------------------------- 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 0.4057153197 11.0400754433 2 0.4231773686 11.5152419670 3 0.4465609619 12.1515419084 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.190083608748921 @@ 4 2 -124.172621559778889 @@ 4 3 -124.149237966480712 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 59.0899 % Double Excitation Contribution : 40.9101 % ||T1||/||T2|| : 1.2018 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 | | 0.454805 | | 2 3 | 2 1 | 113 | | -0.215340 | | 3 2 | 1 1 | 81 | | 0.454805 | | 3 2 | 2 1 | 82 | | -0.215340 | | 4 1 | 1 5 | 65 | | 0.256231 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.456404 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.256447 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.256447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.153740 Printed all double excitations greater than 0.127922 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6081 % Double Excitation Contribution : 6.3919 % ||T1||/||T2|| : 3.8269 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 | | -0.612096 | | 2 3 | 2 1 | 113 | | 0.284221 | | 3 2 | 1 1 | 81 | | 0.612096 | | 3 2 | 2 1 | 82 | | -0.284221 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.013524 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.013524 | | 4 2 2 1 | 15 1 1 3 | 170 63 | 14182 | 0.011258 | | 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | 0.024711 | | 4 2 2 1 | 9 1 1 5 | 164 125 | 28188 | -0.014001 | | 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | -0.015570 | | 4 2 2 1 | 9 2 1 5 | 164 126 | 28414 | 0.010933 | | 1 2 3 1 | 43 1 1 3 | 214 63 | 14226 | 0.011258 | | 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | -0.024711 | | 1 2 3 1 | 41 1 1 5 | 212 125 | 28236 | -0.014001 | | 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | 0.015570 | | 1 2 3 1 | 41 2 1 5 | 212 126 | 28462 | 0.010933 | | 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | 0.024711 | | 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | -0.015570 | | 3 1 1 2 | 1 2 5 1 | 125 157 | 35381 | 0.014001 | | 3 1 1 2 | 2 2 5 1 | 126 157 | 35382 | -0.010933 | | 3 1 1 2 | 1 4 3 1 | 63 159 | 35771 | -0.011258 | | 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | 0.024711 | | 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | -0.015570 | | 3 1 1 2 | 1 25 5 1 | 125 180 | 40579 | -0.014001 | | 3 1 1 2 | 2 25 5 1 | 126 180 | 40580 | 0.010933 | | 3 1 1 2 | 1 31 3 1 | 63 186 | 41873 | 0.011258 | | 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | -0.016698 | | 4 1 1 1 | 8 45 1 3 | 8 155 | 72952 | 0.010288 | | 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | -0.020078 | | 4 1 1 1 | 9 27 1 4 | 9 192 | 78207 | -0.014600 | | 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | 0.030941 | | 4 1 1 1 | 3 27 2 4 | 19 192 | 78217 | 0.011329 | | 4 1 1 1 | 11 27 4 4 | 59 192 | 78257 | 0.029868 | | 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | 0.011203 | | 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.025499 | | 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | 0.016698 | | 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | -0.032551 | | 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | -0.023786 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.047845 | | 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | 0.024418 | | 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | 0.027456 | | 4 1 1 1 | 7 28 1 4 | 7 193 | 78347 | -0.021846 | | 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | -0.017626 | | 4 1 1 1 | 14 29 4 4 | 62 194 | 78544 | 0.011118 | | 4 1 1 1 | 16 29 4 4 | 64 194 | 78546 | -0.016809 | | 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | 0.022962 | | 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | -0.014273 | | 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | -0.014632 | | 4 1 1 1 | 13 30 2 4 | 29 195 | 78653 | 0.011664 | | 4 1 1 1 | 14 30 2 4 | 30 195 | 78654 | 0.010680 | | 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | 0.022964 | | 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | -0.014273 | | 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | -0.012217 | | 4 1 1 1 | 12 34 5 4 | 76 199 | 79268 | -0.011978 | | 4 1 1 1 | 2 45 3 5 | 34 265 | 88598 | 0.018065 | | 4 1 1 1 | 7 45 3 5 | 39 265 | 88603 | -0.011428 | | 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | 0.016698 | | 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | 0.032551 | | 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | 0.023786 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.047845 | | 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | -0.024418 | | 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | -0.027456 | | 4 1 1 1 | 9 46 4 5 | 57 266 | 88763 | 0.021846 | | 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | 0.017626 | | 4 1 1 1 | 1 48 1 5 | 1 268 | 88991 | -0.011118 | | 4 1 1 1 | 3 48 1 5 | 3 268 | 88993 | 0.016809 | | 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | 0.028278 | | 4 1 1 1 | 5 48 4 5 | 53 268 | 89043 | 0.014437 | | 4 1 1 1 | 6 48 4 5 | 54 268 | 89044 | -0.010288 | | 4 1 1 1 | 7 48 4 5 | 55 268 | 89045 | -0.017567 | | 4 1 1 1 | 8 48 4 5 | 56 268 | 89046 | -0.010179 | | 4 1 1 1 | 10 48 4 5 | 58 268 | 89048 | -0.011281 | | 4 1 1 1 | 15 53 1 5 | 15 273 | 89715 | 0.011978 | | 4 1 1 1 | 4 53 2 5 | 20 273 | 89720 | -0.011180 | | 3 1 2 1 | 15 26 1 4 | 95 191 | 78151 | -0.018065 | | 3 1 2 1 | 20 26 1 4 | 100 191 | 78156 | 0.011428 | | 3 1 2 1 | 1 34 1 4 | 81 199 | 79273 | 0.011180 | | 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | 0.020078 | | 3 1 2 1 | 10 45 1 5 | 90 265 | 88654 | 0.014600 | | 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | -0.030941 | | 3 1 2 1 | 20 45 1 5 | 100 265 | 88664 | -0.011329 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.047845 | | 3 1 2 1 | 5 46 1 5 | 85 266 | 88791 | -0.024419 | | 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | -0.032659 | | 3 1 2 1 | 8 46 1 5 | 88 266 | 88794 | 0.028740 | | 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | 0.020854 | | 3 1 2 1 | 13 46 1 5 | 93 266 | 88799 | 0.011502 | | 3 1 2 1 | 14 46 1 5 | 94 266 | 88800 | 0.011764 | | 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.022964 | | 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | 0.014273 | | 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | 0.012217 | | 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | 0.016698 | | 2 1 3 1 | 8 44 1 3 | 119 154 | 72921 | -0.010288 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.047845 | | 2 1 3 1 | 4 27 1 4 | 115 192 | 78313 | 0.024419 | | 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | 0.032659 | | 2 1 3 1 | 7 27 1 4 | 118 192 | 78316 | -0.028740 | | 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | -0.020854 | | 2 1 3 1 | 12 27 1 4 | 123 192 | 78321 | -0.011502 | | 2 1 3 1 | 13 27 1 4 | 124 192 | 78322 | -0.011764 | | 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | -0.028278 | | 2 1 3 1 | 3 29 1 4 | 114 194 | 78596 | -0.014437 | | 2 1 3 1 | 4 29 1 4 | 115 194 | 78597 | -0.010288 | | 2 1 3 1 | 5 29 1 4 | 116 194 | 78598 | 0.017567 | | 2 1 3 1 | 6 29 1 4 | 117 194 | 78599 | 0.010179 | | 2 1 3 1 | 8 29 1 4 | 119 194 | 78601 | 0.011281 | | 2 1 3 1 | 29 45 1 5 | 140 265 | 88704 | -0.029868 | | 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | -0.011203 | | 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.025499 | | 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.022962 | | 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | 0.014273 | | 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | 0.014632 | | 2 1 3 1 | 30 48 1 5 | 141 268 | 89131 | -0.011664 | | 2 1 3 1 | 31 48 1 5 | 142 268 | 89132 | -0.010680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.193503 Printed all double excitations greater than 0.010113 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 53.7643 % Double Excitation Contribution : 46.2357 % ||T1||/||T2|| : 1.0783 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 | | 0.385417 | | 2 3 | 2 1 | 113 | | -0.174019 | | 3 2 | 1 1 | 81 | | 0.385417 | | 3 2 | 2 1 | 82 | | -0.174019 | | 4 1 | 1 5 | 65 | | -0.402570 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.499894 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.274752 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.274752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.146648 Printed all double excitations greater than 0.135994 ******************************************************************************* -------------------------- 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 0.4027104349 10.9583083704 2 0.4105449583 11.1714965945 3 0.4469621212 12.1624580063 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.193088493479337 @@ 4 2 -124.185253970162250 @@ 4 3 -124.148836807252422 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.8259 % Double Excitation Contribution (+/-): 0.6850 % / 18.4891 % ||T1||/||T2|| : 2.0531 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 | | -0.568314 | | 2 3 | 2 1 | 113 | | 0.266374 | | 3 2 | 1 1 | 81 | | 0.568314 | | 3 2 | 2 1 | 82 | | -0.266374 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.304518 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.176700 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.176700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.179806 Printed all double excitations greater than 0.087576 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9478 % Double Excitation Contribution (+/-): 0.5191 % / 1.5331 % ||T1||/||T2|| : 6.9086 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 | | 0.620747 | | 2 3 | 2 1 | 113 | | -0.290802 | | 3 2 | 1 1 | 81 | | 0.620747 | | 3 2 | 2 1 | 82 | | -0.290802 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 2 1 1 5 | 157 125 | (-) 28181 | -0.006365 | | 4 2 2 1 | 3 1 1 5 | 158 125 | (-) 28182 | -0.008261 | | 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | 0.011721 | | 4 2 2 1 | 9 1 1 5 | 164 125 | (-) 28188 | -0.006650 | | 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | -0.007417 | | 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | 0.012017 | | 1 2 3 1 | 41 1 1 5 | 212 125 | (-) 28236 | 0.007029 | | 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | -0.007501 | | 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | -0.012017 | | 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | 0.007501 | | 3 1 1 2 | 1 2 5 1 | 125 157 | (-) 35381 | -0.007029 | | 3 1 1 2 | 1 18 5 1 | 125 173 | (-) 38997 | 0.006365 | | 3 1 1 2 | 1 19 5 1 | 125 174 | (-) 39223 | 0.008261 | | 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | 0.011721 | | 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | -0.007417 | | 3 1 1 2 | 1 25 5 1 | 125 180 | (-) 40579 | -0.006650 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | -0.007204 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.010347 | | 4 1 1 1 | 9 27 1 4 | 9 192 | (+) 78207 | -0.005756 | | 4 1 1 1 | 9 27 1 4 | 9 192 | (-) 78207 | 0.007598 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.012489 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.015953 | | 4 1 1 1 | 3 27 2 4 | 19 192 | (-) 78217 | -0.005818 | | 4 1 1 1 | 11 27 4 4 | 59 192 | (+) 78257 | 0.014244 | | 4 1 1 1 | 11 27 4 4 | 59 192 | (-) 78257 | -0.015547 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.008667 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.017479 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.013134 | | 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | -0.008132 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | -0.015385 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | 0.016659 | | 4 1 1 1 | 16 27 4 4 | 64 192 | (+) 78262 | 0.006622 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | -0.012572 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | 0.012205 | | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.018663 | | 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | -0.009974 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | 0.008995 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | -0.013018 | | 4 1 1 1 | 7 28 1 4 | 7 193 | (+) 78347 | -0.008096 | | 4 1 1 1 | 7 28 1 4 | 7 193 | (-) 78347 | 0.010797 | | 4 1 1 1 | 8 28 1 4 | 8 193 | (+) 78348 | -0.006995 | | 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | 0.008523 | | 4 1 1 1 | 14 29 4 4 | 62 194 | (-) 78544 | -0.005814 | | 4 1 1 1 | 16 29 4 4 | 64 194 | (+) 78546 | -0.006338 | | 4 1 1 1 | 16 29 4 4 | 64 194 | (-) 78546 | 0.008797 | | 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | -0.010888 | | 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | 0.006385 | | 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | 0.007256 | | 4 1 1 1 | 13 30 2 4 | 29 195 | (-) 78653 | -0.005940 | | 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | -0.009319 | | 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | 0.006450 | | 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | 0.005899 | | 4 1 1 1 | 12 34 5 4 | 76 199 | (-) 79268 | 0.006178 | | 4 1 1 1 | 2 45 3 5 | 34 265 | (+) 88598 | -0.005919 | | 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | 0.009245 | | 4 1 1 1 | 7 45 3 5 | 39 265 | (-) 88603 | -0.005844 | | 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | 0.008132 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | -0.015385 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | 0.016659 | | 4 1 1 1 | 3 46 1 5 | 3 266 | (+) 88709 | 0.006622 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | -0.012572 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | 0.012205 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.018663 | | 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | -0.009974 | | 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | -0.013018 | | 4 1 1 1 | 9 46 4 5 | 57 266 | (-) 88763 | 0.010797 | | 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | 0.008523 | | 4 1 1 1 | 1 48 1 5 | 1 268 | (-) 88991 | -0.005814 | | 4 1 1 1 | 3 48 1 5 | 3 268 | (+) 88993 | -0.006338 | | 4 1 1 1 | 3 48 1 5 | 3 268 | (-) 88993 | 0.008797 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | -0.011531 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | 0.014646 | | 4 1 1 1 | 5 48 4 5 | 53 268 | (+) 89043 | -0.009828 | | 4 1 1 1 | 5 48 4 5 | 53 268 | (-) 89043 | 0.007566 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | 0.008426 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | -0.009119 | | 4 1 1 1 | 10 48 4 5 | 58 268 | (+) 89048 | 0.006700 | | 4 1 1 1 | 10 48 4 5 | 58 268 | (-) 89048 | -0.005906 | | 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | -0.008995 | | 4 1 1 1 | 15 53 1 5 | 15 273 | (-) 89715 | 0.006178 | | 3 1 2 1 | 15 26 1 4 | 95 191 | (+) 78151 | -0.005919 | | 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | 0.009245 | | 3 1 2 1 | 20 26 1 4 | 100 191 | (-) 78156 | -0.005844 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | -0.007204 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.010347 | | 3 1 2 1 | 10 45 1 5 | 90 265 | (+) 88654 | -0.005756 | | 3 1 2 1 | 10 45 1 5 | 90 265 | (-) 88654 | 0.007598 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | 0.012489 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.015953 | | 3 1 2 1 | 20 45 1 5 | 100 265 | (-) 88664 | -0.005818 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.023301 | | 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | -0.011565 | | 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | -0.016349 | | 3 1 2 1 | 8 46 1 5 | 88 266 | (-) 88794 | 0.014788 | | 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | 0.010583 | | 3 1 2 1 | 13 46 1 5 | 93 266 | (-) 88799 | 0.005934 | | 3 1 2 1 | 14 46 1 5 | 94 266 | (-) 88800 | 0.006104 | | 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | -0.009319 | | 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | 0.006450 | | 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | 0.005899 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.023301 | | 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | -0.011565 | | 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | -0.016349 | | 2 1 3 1 | 7 27 1 4 | 118 192 | (-) 78316 | 0.014788 | | 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | 0.010583 | | 2 1 3 1 | 12 27 1 4 | 123 192 | (-) 78321 | 0.005934 | | 2 1 3 1 | 13 27 1 4 | 124 192 | (-) 78322 | 0.006104 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | -0.011531 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | 0.014646 | | 2 1 3 1 | 3 29 1 4 | 114 194 | (+) 78596 | -0.009828 | | 2 1 3 1 | 3 29 1 4 | 114 194 | (-) 78596 | 0.007566 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | 0.008426 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | -0.009119 | | 2 1 3 1 | 8 29 1 4 | 119 194 | (+) 78601 | 0.006700 | | 2 1 3 1 | 8 29 1 4 | 119 194 | (-) 78601 | -0.005906 | | 2 1 3 1 | 29 45 1 5 | 140 265 | (+) 88704 | 0.014244 | | 2 1 3 1 | 29 45 1 5 | 140 265 | (-) 88704 | -0.015547 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | 0.008667 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.017479 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.013134 | | 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | -0.010888 | | 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | 0.006385 | | 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.007256 | | 2 1 3 1 | 30 48 1 5 | 141 268 | (-) 89131 | -0.005940 | | 2 1 3 1 | 12 55 1 5 | 123 275 | (+) 90107 | 0.008096 | | 4 2 1 2 | 2 3 3 1 | 34 278 | (+) 90444 | 0.006995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.197937 Printed all double excitations greater than 0.005730 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.2595 % Double Excitation Contribution (+/-): 0.6303 % / 26.1103 % ||T1||/||T2|| : 1.6552 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 | | -0.541920 | | 2 3 | 2 1 | 113 | | 0.247049 | | 3 2 | 1 1 | 81 | | 0.541920 | | 3 2 | 2 1 | 82 | | -0.247049 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.368653 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.211575 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.211575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.171184 Printed all double excitations greater than 0.103422 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 : -124.5957989284164569 Iter. 1: Coupled cluster CC3 energy : -124.6105504860216655 Iter. 2: Coupled cluster CC3 energy : -124.6100237888900892 Iter. 3: Coupled cluster CC3 energy : -124.6106637564042927 Iter. 4: Coupled cluster CC3 energy : -124.6108979994437078 Iter. 5: Coupled cluster CC3 energy : -124.6108702791806451 Iter. 6: Coupled cluster CC3 energy : -124.6108667656426832 Iter. 7: Coupled cluster CC3 energy : -124.6108688084320590 Iter. 8: Coupled cluster CC3 energy : -124.6108681742454252 Iter. 9: Coupled cluster CC3 energy : -124.6108681587314635 Iter. 10: Coupled cluster CC3 energy : -124.6108681618550804 CC3 energy converged to within 0.10D-07 is -124.610868161855 Final 2-norm of the CC vector function: 1.38212476D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1611546683 Total RSTAR energy: -124.5957989284 Total CC3 energy: -124.6108681619 +--------------------------------------------+ ! 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= 0.473557 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3323794377 9.0445045830 2 0.3598443822 9.7918637399 3 0.4495458416 12.2327646170 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.278488724145092 @@ 1 2 -124.251023779653380 @@ 1 3 -124.161322320209820 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8637 % Double Excitation Contribution : 6.1363 % ||T1||/||T2|| : 3.9111 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 | | 0.867779 | | 1 1 | 2 5 | 222 | | 0.375543 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.093385 | | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.070704 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | 0.061032 | | 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | -0.055732 | | 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | -0.055732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.193767 Printed all double excitations greater than 0.049543 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2316 % Double Excitation Contribution : 8.7684 % ||T1||/||T2|| : 3.2256 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 | | -0.371380 | | 1 1 | 2 5 | 222 | | 0.861982 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.097342 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.062105 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.116017 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.116017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.191031 Printed all double excitations greater than 0.059223 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.0397 % Double Excitation Contribution : 66.9603 % ||T1||/||T2|| : 0.7024 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 | | 0.166964 | | 1 1 | 2 5 | 222 | | -0.170026 | | 2 2 | 1 1 | 276 | | -0.323001 | | 2 2 | 2 1 | 277 | | 0.131321 | | 3 3 | 1 1 | 307 | | -0.323001 | | 3 3 | 2 1 | 308 | | 0.131321 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | -0.393102 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.369533 | | 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | -0.393102 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.369533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9392 Printed all single excitations greater than 0.114960 Printed all double excitations greater than 0.163659 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= 0.449546 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.332528 9.048548 2 0.359923 9.793993 3 0.449798 12.239617 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= 0.449798 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.332527 9.048516 2 0.359922 9.793976 3 0.449796 12.239570 Converged root to diff. 0.000002 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.161072215892943 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8807 % Double Excitation Contribution : 6.1193 % ||T1||/||T2|| : 3.9169 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 | | 0.867787 | | 1 1 | 2 5 | 222 | | 0.375720 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.093283 | | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.070695 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | 0.060977 | | 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | -0.055561 | | 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | -0.055561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.193784 Printed all double excitations greater than 0.049474 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2513 % Double Excitation Contribution : 8.7487 % ||T1||/||T2|| : 3.2296 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 | | -0.371845 | | 1 1 | 2 5 | 222 | | 0.861893 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.097281 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.062066 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.115839 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.115839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.191051 Printed all double excitations greater than 0.059156 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.3654 % Double Excitation Contribution : 66.6346 % ||T1||/||T2|| : 0.7076 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 | | 0.166775 | | 1 1 | 2 5 | 222 | | -0.169288 | | 2 2 | 1 1 | 276 | | -0.325332 | | 2 2 | 2 1 | 277 | | 0.132278 | | 3 3 | 1 1 | 307 | | -0.325332 | | 3 3 | 2 1 | 308 | | 0.132278 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | -0.391974 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.368641 | | 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | -0.391974 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.368641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9393 Printed all single excitations greater than 0.115526 Printed all double excitations greater than 0.163260 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= 0.359922 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.333041 9.062513 2 0.360200 9.801543 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= 0.360200 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.333040 9.062481 2 0.360199 9.801525 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.250668725674984 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9414 % Double Excitation Contribution : 6.0586 % ||T1||/||T2|| : 3.9377 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 | | 0.867782 | | 1 1 | 2 5 | 222 | | 0.376337 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.092998 | | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.070696 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | 0.060814 | | 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | -0.054899 | | 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | -0.054899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.193847 Printed all double excitations greater than 0.049229 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3211 % Double Excitation Contribution : 8.6789 % ||T1||/||T2|| : 3.2438 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 | | -0.373379 | | 1 1 | 2 5 | 222 | | 0.861620 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.097111 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.061953 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.115201 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.115201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.191124 Printed all double excitations greater than 0.058920 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.333040 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.333186 9.066459 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.333186 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.333186 9.066443 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.277682513787155 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9584 % Double Excitation Contribution : 6.0416 % ||T1||/||T2|| : 3.9436 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 | | 0.867857 | | 1 1 | 2 5 | 222 | | 0.376362 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.092913 | | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.070698 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | 0.060764 | | 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | -0.054722 | | 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | -0.054722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.193864 Printed all double excitations greater than 0.049159 -------------------------- 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= 0.396470 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2982514776 8.1158355474 2 0.3368976355 9.1674509994 3 0.3924533035 10.6791976259 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.312616684282304 @@ 1 2 -124.273970526339511 @@ 1 3 -124.218414858360845 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7004 % Double Excitation Contribution (+/-): 0.2485 % / 1.0511 % ||T1||/||T2|| : 8.7148 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 | | 0.898424 | | 1 1 | 2 5 | 222 | | 0.208021 | | 1 1 | 3 5 | 223 | | 0.294904 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.025846 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.027191 | | 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | 0.022953 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.023320 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.023320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.198696 Printed all double excitations greater than 0.022800 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9361 % Double Excitation Contribution (+/-): 0.1295 % / 0.9344 % ||T1||/||T2|| : 9.6433 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 | | -0.250010 | | 1 1 | 2 5 | 222 | | 0.930164 | | 1 1 | 6 5 | 226 | | 0.209224 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.033929 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.025770 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.022083 | | 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | 0.022280 | | 2 2 1 1 | 2 1 5 5 | 126 125 | (-) 64953 | -0.022886 | | 3 3 1 1 | 2 1 5 5 | 126 125 | (-) 90604 | -0.022886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.198933 Printed all double excitations greater than 0.020629 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8710 % Double Excitation Contribution (+/-): 1.4164 % / 1.7126 % ||T1||/||T2|| : 5.5641 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 | | -0.610563 | | 2 2 | 2 1 | 277 | | 0.294334 | | 3 3 | 1 1 | 307 | | -0.610563 | | 3 3 | 2 1 | 308 | | 0.294334 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | 0.056504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.196846 Printed all double excitations greater than 0.035378 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= 0.392453 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.298264 8.116170 2 0.336904 9.167628 3 0.392461 10.679403 Converged root to diff. -0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.218407326618106 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7004 % Double Excitation Contribution (+/-): 0.2485 % / 1.0511 % ||T1||/||T2|| : 8.7149 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 | | 0.898430 | | 1 1 | 2 5 | 222 | | 0.207995 | | 1 1 | 3 5 | 223 | | 0.294902 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.025845 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.027191 | | 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | 0.022953 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.023319 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.023319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.198696 Printed all double excitations greater than 0.022800 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9361 % Double Excitation Contribution (+/-): 0.1295 % / 0.9344 % ||T1||/||T2|| : 9.6433 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 | | -0.249974 | | 1 1 | 2 5 | 222 | | 0.930173 | | 1 1 | 6 5 | 226 | | 0.209224 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.033930 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.025770 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.022083 | | 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | 0.022280 | | 2 2 1 1 | 2 1 5 5 | 126 125 | (-) 64953 | -0.022885 | | 3 3 1 1 | 2 1 5 5 | 126 125 | (-) 90604 | -0.022885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.198933 Printed all double excitations greater than 0.020629 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8732 % Double Excitation Contribution (+/-): 1.4151 % / 1.7117 % ||T1||/||T2|| : 5.5661 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 | | -0.610573 | | 2 2 | 2 1 | 277 | | 0.294339 | | 3 3 | 1 1 | 307 | | -0.610573 | | 3 3 | 2 1 | 308 | | 0.294339 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | 0.056457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.196848 Printed all double excitations greater than 0.035366 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= 0.336904 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.298525 8.123269 2 0.337051 9.171611 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= 0.337051 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.298524 8.123257 2 0.337050 9.171605 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.273817855920441 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7093 % Double Excitation Contribution (+/-): 0.2464 % / 1.0443 % ||T1||/||T2|| : 8.7452 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 | | 0.898512 | | 1 1 | 2 5 | 222 | | 0.207467 | | 1 1 | 3 5 | 223 | | 0.295153 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.025786 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.027167 | | 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | 0.022945 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.023151 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.023151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.198705 Printed all double excitations greater than 0.022722 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9409 % Double Excitation Contribution (+/-): 0.1284 % / 0.9307 % ||T1||/||T2|| : 9.6654 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 | | -0.249278 | | 1 1 | 2 5 | 222 | | 0.930345 | | 1 1 | 6 5 | 226 | | 0.209285 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.033884 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.025774 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.022067 | | 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | 0.022274 | | 2 2 1 1 | 2 1 5 5 | 126 125 | (-) 64953 | -0.022844 | | 3 3 1 1 | 2 1 5 5 | 126 125 | (-) 90604 | -0.022844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.198938 Printed all double excitations greater than 0.020582 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.298524 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.298696 8.127929 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.298696 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.298695 8.127916 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.312172732400754 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7150 % Double Excitation Contribution (+/-): 0.2451 % / 1.0400 % ||T1||/||T2|| : 8.7647 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 | | 0.898505 | | 1 1 | 2 5 | 222 | | 0.207357 | | 1 1 | 3 5 | 223 | | 0.295324 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.025749 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.027135 | | 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | 0.022935 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.023047 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.023047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.198711 Printed all double excitations greater than 0.022672 ******************************************************************************* -------------------------- 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= 0.528336 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2309038428 6.2832131826 2 0.3901577780 10.6167331984 3 0.5142604505 13.9937387038 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.379964319032126 @@ 2 2 -124.220710383900496 @@ 2 3 -124.096607711307882 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9420 % Double Excitation Contribution : 6.0580 % ||T1||/||T2|| : 3.9379 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 | | 0.896553 | | 2 1 | 2 5 | 126 | | -0.333212 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.077381 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.090817 | | 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | -0.053641 | | 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.053641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.193847 Printed all double excitations greater than 0.049226 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4239 % Double Excitation Contribution : 8.5761 % ||T1||/||T2|| : 3.2650 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 | | 0.338289 | | 2 1 | 2 5 | 126 | | 0.868224 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 23 3 4 | 86 188 | 42348 | -0.060733 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.135354 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.140541 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.084796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.191232 Printed all double excitations greater than 0.058570 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.0491 % Double Excitation Contribution : 23.9509 % ||T1||/||T2|| : 1.7819 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 | | 0.282901 | | 2 1 | 1 4 | 94 | | -0.718195 | | 2 1 | 2 4 | 95 | | 0.330898 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.190431 | | 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.103211 | | 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.135854 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.172570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8947 Printed all single excitations greater than 0.174412 Printed all double excitations greater than 0.097879 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= 0.514260 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230947 6.284383 2 0.390213 10.618231 3 0.514388 13.997219 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= 0.514388 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230946 6.284374 2 0.390212 10.618219 3 0.514387 13.997194 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -124.096480719856473 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9469 % Double Excitation Contribution : 6.0531 % ||T1||/||T2|| : 3.9396 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 | | 0.896544 | | 2 1 | 2 5 | 126 | | -0.333289 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.077322 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.090793 | | 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | -0.053633 | | 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.053633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.193852 Printed all double excitations greater than 0.049206 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4326 % Double Excitation Contribution : 8.5674 % ||T1||/||T2|| : 3.2668 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 | | 0.338420 | | 2 1 | 2 5 | 126 | | 0.868226 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 23 3 4 | 86 188 | 42348 | -0.060726 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.135260 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.140514 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.084784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.191241 Printed all double excitations greater than 0.058540 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.1797 % Double Excitation Contribution : 23.8203 % ||T1||/||T2|| : 1.7883 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 | | 0.284503 | | 2 1 | 1 4 | 94 | | -0.718364 | | 2 1 | 2 4 | 95 | | 0.330937 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.189250 | | 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.102446 | | 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.135889 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.172683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8950 Printed all single excitations greater than 0.174562 Printed all double excitations greater than 0.097612 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= 0.390212 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.231305 6.294118 2 0.390671 10.630700 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= 0.390671 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.231303 6.294088 2 0.390670 10.630663 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -124.220198466793860 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9909 % Double Excitation Contribution : 6.0091 % ||T1||/||T2|| : 3.9549 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 | | 0.896484 | | 2 1 | 2 5 | 126 | | -0.333994 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.076958 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.090569 | | 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | -0.053520 | | 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.053520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.193898 Printed all double excitations greater than 0.049027 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5299 % Double Excitation Contribution : 8.4701 % ||T1||/||T2|| : 3.2873 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 | | 0.339543 | | 2 1 | 2 5 | 126 | | 0.868328 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 23 3 4 | 86 188 | 42348 | -0.060592 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.134512 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.139790 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.084590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.191343 Printed all double excitations greater than 0.058207 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.231303 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.231711 6.305172 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.231711 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.231710 6.305149 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 -124.379158184914274 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0402 % Double Excitation Contribution : 5.9598 % ||T1||/||T2|| : 3.9723 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 | | 0.896450 | | 2 1 | 2 5 | 126 | | -0.334710 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.076553 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.090320 | | 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | -0.053399 | | 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.053399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.193949 Printed all double excitations greater than 0.048826 ******************************************************************************* -------------------------- 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= 0.505374 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1297333471 3.5302239517 2 0.3820239257 10.3953998190 3 0.4931327865 13.4188257211 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.481134814794430 @@ 2 2 -124.228844236179526 @@ 2 3 -124.117735375313728 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3666 % Double Excitation Contribution (+/-): 0.0944 % / 0.5390 % ||T1||/||T2|| : 12.5250 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 | | 0.860491 | | 2 1 | 2 5 | 126 | | -0.484349 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.026071 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.019258 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | -0.016272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.199366 Printed all double excitations greater than 0.015917 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4736 % Double Excitation Contribution (+/-): 0.1998 % / 1.3267 % ||T1||/||T2|| : 8.0320 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 | | 0.488829 | | 2 1 | 2 5 | 126 | | 0.841786 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.033705 | | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.051589 | | 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.033771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.198468 Printed all double excitations greater than 0.024710 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8074 % Double Excitation Contribution (+/-): 2.0129 % / 6.1797 % ||T1||/||T2|| : 3.3475 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 | | 0.833506 | | 2 1 | 2 4 | 95 | | -0.429716 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.083706 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.099414 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.110465 | | 4 1 1 3 | 14 7 5 1 | 78 178 | (-) 101374 | 0.061320 | | 4 1 1 3 | 3 9 2 1 | 19 180 | (-) 101599 | 0.057386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.191632 Printed all double excitations greater than 0.057246 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= 0.493133 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.129749 3.530662 2 0.382053 10.396185 3 0.493268 13.422500 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= 0.493268 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.129749 3.530658 2 0.382052 10.396176 3 0.493268 13.422511 Converged root to diff. -0.000000 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -124.117599932925003 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3669 % Double Excitation Contribution (+/-): 0.0944 % / 0.5388 % ||T1||/||T2|| : 12.5276 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 | | 0.860474 | | 2 1 | 2 5 | 126 | | -0.484379 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.026072 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.019261 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | -0.016274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.199366 Printed all double excitations greater than 0.015914 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4738 % Double Excitation Contribution (+/-): 0.1997 % / 1.3265 % ||T1||/||T2|| : 8.0326 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 | | 0.488890 | | 2 1 | 2 5 | 126 | | 0.841753 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.033701 | | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.051595 | | 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.033771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.198468 Printed all double excitations greater than 0.024708 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9656 % Double Excitation Contribution (+/-): 1.9702 % / 6.0642 % ||T1||/||T2|| : 3.3833 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 | | 0.834185 | | 2 1 | 2 4 | 95 | | -0.430099 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.082218 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.098004 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.108579 | | 4 1 1 3 | 14 7 5 1 | 78 178 | (-) 101374 | 0.060352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.191797 Printed all double excitations greater than 0.056690 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= 0.382052 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.129923 3.535375 2 0.382490 10.408071 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= 0.382490 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.129922 3.535364 2 0.382489 10.408047 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -124.228379449148562 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3724 % Double Excitation Contribution (+/-): 0.0934 % / 0.5342 % ||T1||/||T2|| : 12.5831 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 | | 0.860304 | | 2 1 | 2 5 | 126 | | -0.484703 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.025966 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.019214 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | -0.016221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.199371 Printed all double excitations greater than 0.015844 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4938 % Double Excitation Contribution (+/-): 0.1957 % / 1.3105 % ||T1||/||T2|| : 8.0866 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 | | 0.489553 | | 2 1 | 2 5 | 126 | | 0.841448 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.033082 | | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.051441 | | 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.033731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.198488 Printed all double excitations greater than 0.024545 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.129922 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130257 3.544481 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.130257 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130257 3.544474 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 -124.480611119310140 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3826 % Double Excitation Contribution (+/-): 0.0917 % / 0.5257 % ||T1||/||T2|| : 12.6877 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 | | 0.859991 | | 2 1 | 2 5 | 126 | | -0.485300 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.025772 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.019126 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | -0.016127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.199382 Printed all double excitations greater than 0.015715 ******************************************************************************* -------------------------- 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= 0.528336 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2309038428 6.2832131826 2 0.3901577780 10.6167331984 3 0.5142604505 13.9937387038 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.379964319032126 @@ 3 2 -124.220710383900609 @@ 3 3 -124.096607711307897 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9420 % Double Excitation Contribution : 6.0580 % ||T1||/||T2|| : 3.9379 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 | | 0.896553 | | 3 1 | 2 5 | 126 | | -0.333212 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.077381 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.090817 | | 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | 0.053641 | | 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.053641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.193847 Printed all double excitations greater than 0.049226 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4239 % Double Excitation Contribution : 8.5761 % ||T1||/||T2|| : 3.2650 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 | | 0.338289 | | 3 1 | 2 5 | 126 | | 0.868224 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 23 3 4 | 86 188 | 42348 | -0.060733 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.135354 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.140541 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.084796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.191232 Printed all double excitations greater than 0.058570 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.0491 % Double Excitation Contribution : 23.9509 % ||T1||/||T2|| : 1.7819 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 | | 0.282901 | | 3 1 | 1 4 | 94 | | -0.718195 | | 3 1 | 2 4 | 95 | | 0.330898 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.103211 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.190431 | | 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.135854 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.172570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8947 Printed all single excitations greater than 0.174412 Printed all double excitations greater than 0.097879 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= 0.514260 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230947 6.284383 2 0.390213 10.618231 3 0.514388 13.997219 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= 0.514388 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230946 6.284374 2 0.390212 10.618219 3 0.514387 13.997194 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -124.096480719856473 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9469 % Double Excitation Contribution : 6.0531 % ||T1||/||T2|| : 3.9396 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 | | 0.896544 | | 3 1 | 2 5 | 126 | | -0.333289 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.077322 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.090793 | | 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | 0.053633 | | 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.053633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.193852 Printed all double excitations greater than 0.049206 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4326 % Double Excitation Contribution : 8.5674 % ||T1||/||T2|| : 3.2668 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 | | 0.338420 | | 3 1 | 2 5 | 126 | | 0.868226 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 23 3 4 | 86 188 | 42348 | -0.060726 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.135260 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.140514 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.084784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.191241 Printed all double excitations greater than 0.058540 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.1797 % Double Excitation Contribution : 23.8203 % ||T1||/||T2|| : 1.7883 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 | | 0.284503 | | 3 1 | 1 4 | 94 | | -0.718364 | | 3 1 | 2 4 | 95 | | 0.330937 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.102446 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.189250 | | 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.135889 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.172683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8950 Printed all single excitations greater than 0.174562 Printed all double excitations greater than 0.097612 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= 0.390212 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.231305 6.294118 2 0.390671 10.630700 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= 0.390671 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.231303 6.294088 2 0.390670 10.630663 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -124.220198466793974 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9909 % Double Excitation Contribution : 6.0091 % ||T1||/||T2|| : 3.9549 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 | | 0.896484 | | 3 1 | 2 5 | 126 | | -0.333994 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.076958 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.090569 | | 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | 0.053520 | | 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.053520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.193898 Printed all double excitations greater than 0.049027 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5299 % Double Excitation Contribution : 8.4701 % ||T1||/||T2|| : 3.2873 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 | | 0.339543 | | 3 1 | 2 5 | 126 | | 0.868328 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 23 3 4 | 86 188 | 42348 | -0.060592 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.134512 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.139790 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.084590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.191343 Printed all double excitations greater than 0.058207 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.231303 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.231711 6.305172 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.231711 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.231710 6.305149 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 -124.379158184914274 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0402 % Double Excitation Contribution : 5.9598 % ||T1||/||T2|| : 3.9723 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 | | 0.896450 | | 3 1 | 2 5 | 126 | | -0.334710 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.076553 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.090320 | | 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | 0.053399 | | 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.053399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.193949 Printed all double excitations greater than 0.048826 ******************************************************************************* -------------------------- 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= 0.505374 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1297333471 3.5302239517 2 0.3820239257 10.3953998190 3 0.4931327865 13.4188257211 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.481134814794444 @@ 3 2 -124.228844236179626 @@ 3 3 -124.117735375313742 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3666 % Double Excitation Contribution (+/-): 0.0944 % / 0.5390 % ||T1||/||T2|| : 12.5250 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 | | 0.860491 | | 3 1 | 2 5 | 126 | | -0.484349 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.026071 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.019258 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | -0.016272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.199366 Printed all double excitations greater than 0.015917 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4736 % Double Excitation Contribution (+/-): 0.1998 % / 1.3267 % ||T1||/||T2|| : 8.0320 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 | | 0.488829 | | 3 1 | 2 5 | 126 | | 0.841786 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.033705 | | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.051589 | | 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.033771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.198468 Printed all double excitations greater than 0.024710 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8074 % Double Excitation Contribution (+/-): 2.0129 % / 6.1797 % ||T1||/||T2|| : 3.3475 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 | | 0.833506 | | 3 1 | 2 4 | 95 | | -0.429716 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.099414 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.083706 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.110465 | | 4 2 1 1 | 14 5 2 5 | 30 129 | (-) 94368 | 0.061320 | | 2 2 3 1 | 2 6 1 5 | 113 130 | (-) 94593 | 0.057386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.191632 Printed all double excitations greater than 0.057246 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= 0.493133 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.129749 3.530662 2 0.382053 10.396185 3 0.493268 13.422500 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= 0.493268 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.129749 3.530658 2 0.382052 10.396176 3 0.493268 13.422511 Converged root to diff. -0.000000 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -124.117599932925003 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3669 % Double Excitation Contribution (+/-): 0.0944 % / 0.5388 % ||T1||/||T2|| : 12.5276 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 | | 0.860474 | | 3 1 | 2 5 | 126 | | -0.484379 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.026072 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.019261 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | -0.016274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.199366 Printed all double excitations greater than 0.015914 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4738 % Double Excitation Contribution (+/-): 0.1997 % / 1.3265 % ||T1||/||T2|| : 8.0326 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 | | 0.488890 | | 3 1 | 2 5 | 126 | | 0.841753 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.033701 | | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.051595 | | 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.033771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.198468 Printed all double excitations greater than 0.024708 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9656 % Double Excitation Contribution (+/-): 1.9702 % / 6.0642 % ||T1||/||T2|| : 3.3833 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 | | 0.834185 | | 3 1 | 2 4 | 95 | | -0.430099 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.098004 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.082218 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.108579 | | 4 2 1 1 | 14 5 2 5 | 30 129 | (-) 94368 | 0.060352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.191797 Printed all double excitations greater than 0.056690 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= 0.382052 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.129923 3.535375 2 0.382490 10.408071 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= 0.382490 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.129922 3.535364 2 0.382489 10.408047 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -124.228379449148662 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3724 % Double Excitation Contribution (+/-): 0.0934 % / 0.5342 % ||T1||/||T2|| : 12.5831 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 | | 0.860304 | | 3 1 | 2 5 | 126 | | -0.484703 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.025966 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.019214 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | -0.016221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.199371 Printed all double excitations greater than 0.015844 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4938 % Double Excitation Contribution (+/-): 0.1957 % / 1.3105 % ||T1||/||T2|| : 8.0866 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 | | 0.489553 | | 3 1 | 2 5 | 126 | | 0.841448 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.033082 | | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.051441 | | 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.033731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.198488 Printed all double excitations greater than 0.024545 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.129922 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130257 3.544481 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.130257 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130257 3.544474 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 -124.480611119310154 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3826 % Double Excitation Contribution (+/-): 0.0917 % / 0.5257 % ||T1||/||T2|| : 12.6877 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 | | 0.859991 | | 3 1 | 2 5 | 126 | | -0.485300 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.025772 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.019126 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | -0.016127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.199382 Printed all double excitations greater than 0.015715 ******************************************************************************* -------------------------- 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= 0.446561 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3832325457 10.4282880439 2 0.4152800587 11.3003452321 3 0.4270025216 11.6193296731 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.227635616113801 @@ 4 2 -124.195588103153057 @@ 4 3 -124.183865640284608 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.7976 % Double Excitation Contribution : 68.2024 % ||T1||/||T2|| : 0.6828 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 | | 0.302289 | | 2 3 | 2 1 | 113 | | -0.147328 | | 3 2 | 1 1 | 81 | | 0.302289 | | 3 2 | 2 1 | 82 | | -0.147328 | | 4 1 | 1 5 | 65 | | 0.278019 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.611644 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.338364 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.338364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.112779 Printed all double excitations greater than 0.165170 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5502 % Double Excitation Contribution : 10.4498 % ||T1||/||T2|| : 2.9274 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.595698 | | 2 3 | 2 1 | 113 | | 0.284511 | | 3 2 | 1 1 | 81 | | 0.595698 | | 3 2 | 2 1 | 82 | | -0.284511 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.071015 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.071015 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.071015 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.071015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9443 Printed all single excitations greater than 0.189262 Printed all double excitations greater than 0.064652 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.7911 % Double Excitation Contribution : 30.2089 % ||T1||/||T2|| : 1.5200 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 | | 0.506521 | | 2 3 | 2 1 | 113 | | -0.240554 | | 3 2 | 1 1 | 81 | | 0.506521 | | 3 2 | 2 1 | 82 | | -0.240554 | | 4 1 | 1 5 | 65 | | -0.223068 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.358553 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.193299 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.193299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9391 Printed all single excitations greater than 0.167082 Printed all double excitations greater than 0.109925 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= 0.427003 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.383427 10.433566 2 0.415350 11.302247 3 0.427114 11.622364 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= 0.427114 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.383425 10.433538 2 0.415350 11.302240 3 0.427113 11.622349 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -124.183754665554204 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.9332 % Double Excitation Contribution : 68.0668 % ||T1||/||T2|| : 0.6849 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 | | 0.303153 | | 2 3 | 2 1 | 113 | | -0.147748 | | 3 2 | 1 1 | 81 | | 0.303153 | | 3 2 | 2 1 | 82 | | -0.147748 | | 4 1 | 1 5 | 65 | | 0.278082 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.610929 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.338060 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.338060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.113019 Printed all double excitations greater than 0.165005 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5942 % Double Excitation Contribution : 10.4058 % ||T1||/||T2|| : 2.9343 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 | | -0.595858 | | 2 3 | 2 1 | 113 | | 0.284553 | | 3 2 | 1 1 | 81 | | 0.595858 | | 3 2 | 2 1 | 82 | | -0.284553 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.070750 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.070750 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.070750 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.070750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9445 Printed all single excitations greater than 0.189308 Printed all double excitations greater than 0.064516 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.7380 % Double Excitation Contribution : 30.2620 % ||T1||/||T2|| : 1.5180 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 | | 0.506190 | | 2 3 | 2 1 | 113 | | -0.240356 | | 3 2 | 1 1 | 81 | | 0.506190 | | 3 2 | 2 1 | 82 | | -0.240356 | | 4 1 | 1 5 | 65 | | -0.223805 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.359344 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.193795 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.193795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9393 Printed all single excitations greater than 0.167019 Printed all double excitations greater than 0.110022 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= 0.415350 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.383542 10.436712 2 0.415393 11.303416 Converged root to diff. -0.000043 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.195475236324057 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.9804 % Double Excitation Contribution : 68.0196 % ||T1||/||T2|| : 0.6857 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 | | 0.303384 | | 2 3 | 2 1 | 113 | | -0.147839 | | 3 2 | 1 1 | 81 | | 0.303384 | | 3 2 | 2 1 | 82 | | -0.147839 | | 4 1 | 1 5 | 65 | | 0.278308 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.610686 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.337983 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.337983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.113102 Printed all double excitations greater than 0.164948 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6188 % Double Excitation Contribution : 10.3812 % ||T1||/||T2|| : 2.9382 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 | | -0.595951 | | 2 3 | 2 1 | 113 | | 0.284571 | | 3 2 | 1 1 | 81 | | 0.595951 | | 3 2 | 2 1 | 82 | | -0.284571 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.070600 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.070600 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.070600 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.070600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9446 Printed all single excitations greater than 0.189334 Printed all double excitations greater than 0.064440 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.383542 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.383846 10.444980 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.383846 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.383843 10.444906 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.227024901843791 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.2411 % Double Excitation Contribution : 67.7589 % ||T1||/||T2|| : 0.6898 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 | | 0.305049 | | 2 3 | 2 1 | 113 | | -0.148625 | | 3 2 | 1 1 | 81 | | 0.305049 | | 3 2 | 2 1 | 82 | | -0.148625 | | 4 1 | 1 5 | 65 | | 0.278435 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.609311 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.337358 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.337358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.113563 Printed all double excitations greater than 0.164632 ******************************************************************************* -------------------------- 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= 0.446962 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3728207106 10.1449675969 2 0.4045933536 11.0095451927 3 0.4237912690 11.5319470448 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.238047451280366 @@ 4 2 -124.206274808287631 @@ 4 3 -124.187076892885202 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 42.8757 % Double Excitation Contribution (+/-): 1.6132 % / 55.5111 % ||T1||/||T2|| : 0.8664 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 | | -0.412226 | | 2 3 | 2 1 | 113 | | 0.198276 | | 3 2 | 1 1 | 81 | | 0.412226 | | 3 2 | 2 1 | 82 | | -0.198276 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.542592 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.312843 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.312843 | | 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | -0.153037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.130959 Printed all double excitations greater than 0.151161 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6052 % Double Excitation Contribution (+/-): 0.8289 % / 2.5658 % ||T1||/||T2|| : 5.3345 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 | | 0.613724 | | 2 3 | 2 1 | 113 | | -0.293967 | | 3 2 | 1 1 | 81 | | 0.613724 | | 3 2 | 2 1 | 82 | | -0.293967 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 2 1 1 5 | 157 125 | (-) 28181 | -0.008991 | | 4 2 2 1 | 3 1 1 5 | 158 125 | (-) 28182 | -0.010385 | | 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | 0.014768 | | 4 2 2 1 | 9 1 1 5 | 164 125 | (-) 28188 | -0.007735 | | 4 2 2 1 | 2 2 1 5 | 157 126 | (-) 28407 | 0.007527 | | 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | -0.009282 | | 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | 0.015423 | | 1 2 3 1 | 41 1 1 5 | 212 125 | (-) 28236 | 0.008236 | | 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | -0.009522 | | 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | -0.015423 | | 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | 0.009522 | | 3 1 1 2 | 1 2 5 1 | 125 157 | (-) 35381 | -0.008236 | | 3 1 1 2 | 1 18 5 1 | 125 173 | (-) 38997 | 0.008991 | | 3 1 1 2 | 2 18 5 1 | 126 173 | (-) 38998 | -0.007527 | | 3 1 1 2 | 1 19 5 1 | 125 174 | (-) 39223 | 0.010385 | | 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | 0.014768 | | 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | -0.009282 | | 3 1 1 2 | 1 25 5 1 | 125 180 | (-) 40579 | -0.007735 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | -0.009944 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.013318 | | 4 1 1 1 | 9 27 1 4 | 9 192 | (+) 78207 | -0.007617 | | 4 1 1 1 | 9 27 1 4 | 9 192 | (-) 78207 | 0.009614 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.015099 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.018778 | | 4 1 1 1 | 11 27 4 4 | 59 192 | (+) 78257 | 0.020116 | | 4 1 1 1 | 11 27 4 4 | 59 192 | (-) 78257 | -0.023843 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.012058 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | -0.008358 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.022615 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.017857 | | 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | -0.010763 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | -0.019411 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | 0.021462 | | 4 1 1 1 | 16 27 4 4 | 64 192 | (+) 78262 | 0.008532 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | -0.015167 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | 0.014748 | | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.030184 | | 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | -0.016255 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | 0.012559 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | -0.016761 | | 4 1 1 1 | 7 28 1 4 | 7 193 | (+) 78347 | -0.009742 | | 4 1 1 1 | 7 28 1 4 | 7 193 | (-) 78347 | 0.012771 | | 4 1 1 1 | 8 28 1 4 | 8 193 | (+) 78348 | -0.008386 | | 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | 0.009632 | | 4 1 1 1 | 16 29 4 4 | 64 194 | (+) 78546 | -0.007958 | | 4 1 1 1 | 16 29 4 4 | 64 194 | (-) 78546 | 0.010642 | | 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | -0.017314 | | 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | 0.010073 | | 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | 0.009417 | | 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | -0.015553 | | 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | 0.010332 | | 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | 0.007835 | | 4 1 1 1 | 12 34 5 4 | 76 199 | (-) 79268 | 0.008623 | | 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | 0.010181 | | 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | 0.010763 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | -0.019411 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | 0.021462 | | 4 1 1 1 | 3 46 1 5 | 3 266 | (+) 88709 | 0.008532 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | -0.015167 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | 0.014748 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.030184 | | 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | -0.016255 | | 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | -0.016761 | | 4 1 1 1 | 9 46 4 5 | 57 266 | (-) 88763 | 0.012771 | | 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | 0.009632 | | 4 1 1 1 | 3 48 1 5 | 3 268 | (+) 88993 | -0.007958 | | 4 1 1 1 | 3 48 1 5 | 3 268 | (-) 88993 | 0.010642 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | -0.016205 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | 0.021588 | | 4 1 1 1 | 5 48 4 5 | 53 268 | (+) 89043 | -0.012846 | | 4 1 1 1 | 5 48 4 5 | 53 268 | (-) 89043 | 0.010523 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | 0.010870 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | -0.012077 | | 4 1 1 1 | 10 48 4 5 | 58 268 | (+) 89048 | 0.008332 | | 4 1 1 1 | 10 48 4 5 | 58 268 | (-) 89048 | -0.007445 | | 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | -0.012559 | | 4 1 1 1 | 15 53 1 5 | 15 273 | (-) 89715 | 0.008623 | | 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | 0.010181 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | -0.009944 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.013318 | | 3 1 2 1 | 10 45 1 5 | 90 265 | (+) 88654 | -0.007617 | | 3 1 2 1 | 10 45 1 5 | 90 265 | (-) 88654 | 0.009614 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | 0.015099 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.018778 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.035413 | | 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | -0.017938 | | 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | -0.020363 | | 3 1 2 1 | 8 46 1 5 | 88 266 | (-) 88794 | 0.017148 | | 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | 0.011758 | | 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | -0.015553 | | 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | 0.010332 | | 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | 0.007835 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.035413 | | 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | -0.017938 | | 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | -0.020363 | | 2 1 3 1 | 7 27 1 4 | 118 192 | (-) 78316 | 0.017148 | | 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | 0.011758 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | -0.016205 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | 0.021588 | | 2 1 3 1 | 3 29 1 4 | 114 194 | (+) 78596 | -0.012846 | | 2 1 3 1 | 3 29 1 4 | 114 194 | (-) 78596 | 0.010523 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | 0.010870 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | -0.012077 | | 2 1 3 1 | 8 29 1 4 | 119 194 | (+) 78601 | 0.008332 | | 2 1 3 1 | 8 29 1 4 | 119 194 | (-) 78601 | -0.007445 | | 2 1 3 1 | 29 45 1 5 | 140 265 | (+) 88704 | 0.020116 | | 2 1 3 1 | 29 45 1 5 | 140 265 | (-) 88704 | -0.023843 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | 0.012058 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | -0.008358 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.022615 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.017857 | | 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | -0.017314 | | 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | 0.010073 | | 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.009417 | | 2 1 3 1 | 12 55 1 5 | 123 275 | (+) 90107 | 0.009742 | | 4 2 1 2 | 2 3 3 1 | 34 278 | (+) 90444 | 0.008386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.196576 Printed all double excitations greater than 0.007370 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0644 % Double Excitation Contribution (+/-): 0.8897 % / 8.0459 % ||T1||/||T2|| : 3.1924 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 | | -0.600883 | | 2 3 | 2 1 | 113 | | 0.284973 | | 3 2 | 1 1 | 81 | | 0.600883 | | 3 2 | 2 1 | 82 | | -0.284973 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.166526 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.094855 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.094855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.190855 Printed all double excitations greater than 0.059785 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= 0.423791 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.373120 10.153121 2 0.404649 11.011058 3 0.423926 11.535626 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= 0.423926 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.373119 10.153080 2 0.404650 11.011078 3 0.423927 11.535631 Converged root to diff. -0.000000 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -124.186941501079914 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 43.1737 % Double Excitation Contribution (+/-): 1.6017 % / 55.2246 % ||T1||/||T2|| : 0.8716 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 | | -0.413656 | | 2 3 | 2 1 | 113 | | 0.198959 | | 3 2 | 1 1 | 81 | | 0.413656 | | 3 2 | 2 1 | 82 | | -0.198959 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.541149 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.312071 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.312071 | | 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | -0.152654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.131413 Printed all double excitations greater than 0.150766 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6217 % Double Excitation Contribution (+/-): 0.8257 % / 2.5527 % ||T1||/||T2|| : 5.3479 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 | | 0.613790 | | 2 3 | 2 1 | 113 | | -0.293969 | | 3 2 | 1 1 | 81 | | 0.613790 | | 3 2 | 2 1 | 82 | | -0.293969 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 2 1 1 5 | 157 125 | (-) 28181 | -0.008969 | | 4 2 2 1 | 3 1 1 5 | 158 125 | (-) 28182 | -0.010366 | | 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | 0.014744 | | 4 2 2 1 | 9 1 1 5 | 164 125 | (-) 28188 | -0.007726 | | 4 2 2 1 | 2 2 1 5 | 157 126 | (-) 28407 | 0.007510 | | 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | -0.009268 | | 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | 0.015392 | | 1 2 3 1 | 41 1 1 5 | 212 125 | (-) 28236 | 0.008226 | | 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | -0.009505 | | 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | -0.015392 | | 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | 0.009505 | | 3 1 1 2 | 1 2 5 1 | 125 157 | (-) 35381 | -0.008226 | | 3 1 1 2 | 1 18 5 1 | 125 173 | (-) 38997 | 0.008969 | | 3 1 1 2 | 2 18 5 1 | 126 173 | (-) 38998 | -0.007510 | | 3 1 1 2 | 1 19 5 1 | 125 174 | (-) 39223 | 0.010366 | | 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | 0.014744 | | 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | -0.009268 | | 3 1 1 2 | 1 25 5 1 | 125 180 | (-) 40579 | -0.007726 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | -0.009908 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.013282 | | 4 1 1 1 | 9 27 1 4 | 9 192 | (+) 78207 | -0.007595 | | 4 1 1 1 | 9 27 1 4 | 9 192 | (-) 78207 | 0.009593 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.015074 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.018754 | | 4 1 1 1 | 11 27 4 4 | 59 192 | (+) 78257 | 0.020055 | | 4 1 1 1 | 11 27 4 4 | 59 192 | (-) 78257 | -0.023768 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.012025 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | -0.008327 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.022564 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.017812 | | 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | -0.010742 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | -0.019378 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | 0.021424 | | 4 1 1 1 | 16 27 4 4 | 64 192 | (+) 78262 | 0.008518 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | -0.015148 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | 0.014729 | | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.030016 | | 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | -0.016170 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | 0.012518 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | -0.016720 | | 4 1 1 1 | 7 28 1 4 | 7 193 | (+) 78347 | -0.009726 | | 4 1 1 1 | 7 28 1 4 | 7 193 | (-) 78347 | 0.012754 | | 4 1 1 1 | 8 28 1 4 | 8 193 | (+) 78348 | -0.008376 | | 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | 0.009623 | | 4 1 1 1 | 16 29 4 4 | 64 194 | (+) 78546 | -0.007945 | | 4 1 1 1 | 16 29 4 4 | 64 194 | (-) 78546 | 0.010628 | | 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | -0.017229 | | 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | 0.010028 | | 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | 0.009395 | | 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | -0.015469 | | 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | 0.010286 | | 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | 0.007816 | | 4 1 1 1 | 12 34 5 4 | 76 199 | (-) 79268 | 0.008603 | | 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | 0.010174 | | 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | 0.010742 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | -0.019378 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | 0.021424 | | 4 1 1 1 | 3 46 1 5 | 3 266 | (+) 88709 | 0.008518 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | -0.015148 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | 0.014729 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.030016 | | 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | -0.016170 | | 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | -0.016720 | | 4 1 1 1 | 9 46 4 5 | 57 266 | (-) 88763 | 0.012754 | | 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | 0.009623 | | 4 1 1 1 | 3 48 1 5 | 3 268 | (+) 88993 | -0.007945 | | 4 1 1 1 | 3 48 1 5 | 3 268 | (-) 88993 | 0.010628 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | -0.016159 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | 0.021526 | | 4 1 1 1 | 5 48 4 5 | 53 268 | (+) 89043 | -0.012819 | | 4 1 1 1 | 5 48 4 5 | 53 268 | (-) 89043 | 0.010498 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | 0.010850 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | -0.012055 | | 4 1 1 1 | 10 48 4 5 | 58 268 | (+) 89048 | 0.008320 | | 4 1 1 1 | 10 48 4 5 | 58 268 | (-) 89048 | -0.007433 | | 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | -0.012518 | | 4 1 1 1 | 15 53 1 5 | 15 273 | (-) 89715 | 0.008603 | | 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | 0.010174 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | -0.009908 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.013282 | | 3 1 2 1 | 10 45 1 5 | 90 265 | (+) 88654 | -0.007595 | | 3 1 2 1 | 10 45 1 5 | 90 265 | (-) 88654 | 0.009593 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | 0.015074 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.018754 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.035240 | | 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | -0.017852 | | 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | -0.020317 | | 3 1 2 1 | 8 46 1 5 | 88 266 | (-) 88794 | 0.017126 | | 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | 0.011747 | | 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | -0.015469 | | 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | 0.010286 | | 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | 0.007816 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.035240 | | 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | -0.017852 | | 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | -0.020317 | | 2 1 3 1 | 7 27 1 4 | 118 192 | (-) 78316 | 0.017126 | | 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | 0.011747 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | -0.016159 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | 0.021526 | | 2 1 3 1 | 3 29 1 4 | 114 194 | (+) 78596 | -0.012819 | | 2 1 3 1 | 3 29 1 4 | 114 194 | (-) 78596 | 0.010498 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | 0.010850 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | -0.012055 | | 2 1 3 1 | 8 29 1 4 | 119 194 | (+) 78601 | 0.008320 | | 2 1 3 1 | 8 29 1 4 | 119 194 | (-) 78601 | -0.007433 | | 2 1 3 1 | 29 45 1 5 | 140 265 | (+) 88704 | 0.020055 | | 2 1 3 1 | 29 45 1 5 | 140 265 | (-) 88704 | -0.023768 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | 0.012025 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | -0.008327 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.022564 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.017812 | | 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | -0.017229 | | 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | 0.010028 | | 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.009395 | | 2 1 3 1 | 12 55 1 5 | 123 275 | (+) 90107 | 0.009726 | | 4 2 1 2 | 2 3 3 1 | 34 278 | (+) 90444 | 0.008376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.196593 Printed all double excitations greater than 0.007352 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0344 % Double Excitation Contribution (+/-): 0.8859 % / 8.0797 % ||T1||/||T2|| : 3.1865 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 | | -0.600801 | | 2 3 | 2 1 | 113 | | 0.284887 | | 3 2 | 1 1 | 81 | | 0.600801 | | 3 2 | 2 1 | 82 | | -0.284887 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.167397 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.095350 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.095350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.190824 Printed all double excitations greater than 0.059885 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= 0.404650 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.373361 10.159679 2 0.404704 11.012563 Converged root to diff. -0.000055 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.206163915070164 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 43.4185 % Double Excitation Contribution (+/-): 1.5914 % / 54.9901 % ||T1||/||T2|| : 0.8760 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 | | -0.414839 | | 2 3 | 2 1 | 113 | | 0.199498 | | 3 2 | 1 1 | 81 | | 0.414839 | | 3 2 | 2 1 | 82 | | -0.199498 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.539950 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.311443 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.311443 | | 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | -0.152368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.131785 Printed all double excitations greater than 0.150441 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6360 % Double Excitation Contribution (+/-): 0.8227 % / 2.5413 % ||T1||/||T2|| : 5.3597 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 | | 0.613853 | | 2 3 | 2 1 | 113 | | -0.293958 | | 3 2 | 1 1 | 81 | | 0.613853 | | 3 2 | 2 1 | 82 | | -0.293958 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 2 1 1 5 | 157 125 | (-) 28181 | -0.008944 | | 4 2 2 1 | 3 1 1 5 | 158 125 | (-) 28182 | -0.010349 | | 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | 0.014718 | | 4 2 2 1 | 9 1 1 5 | 164 125 | (-) 28188 | -0.007718 | | 4 2 2 1 | 2 2 1 5 | 157 126 | (-) 28407 | 0.007492 | | 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | -0.009253 | | 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | 0.015362 | | 1 2 3 1 | 41 1 1 5 | 212 125 | (-) 28236 | 0.008217 | | 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | -0.009488 | | 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | -0.015362 | | 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | 0.009488 | | 3 1 1 2 | 1 2 5 1 | 125 157 | (-) 35381 | -0.008217 | | 3 1 1 2 | 1 18 5 1 | 125 173 | (-) 38997 | 0.008944 | | 3 1 1 2 | 2 18 5 1 | 126 173 | (-) 38998 | -0.007492 | | 3 1 1 2 | 1 19 5 1 | 125 174 | (-) 39223 | 0.010349 | | 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | 0.014718 | | 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | -0.009253 | | 3 1 1 2 | 1 25 5 1 | 125 180 | (-) 40579 | -0.007718 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | -0.009882 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.013256 | | 4 1 1 1 | 9 27 1 4 | 9 192 | (+) 78207 | -0.007579 | | 4 1 1 1 | 9 27 1 4 | 9 192 | (-) 78207 | 0.009576 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.015056 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.018735 | | 4 1 1 1 | 11 27 4 4 | 59 192 | (+) 78257 | 0.019992 | | 4 1 1 1 | 11 27 4 4 | 59 192 | (-) 78257 | -0.023683 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.011993 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | -0.008301 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.022516 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.017767 | | 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | -0.010718 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | -0.019346 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | 0.021386 | | 4 1 1 1 | 16 27 4 4 | 64 192 | (+) 78262 | 0.008503 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | -0.015131 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | 0.014712 | | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.029879 | | 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | -0.016101 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | 0.012484 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | -0.016685 | | 4 1 1 1 | 7 28 1 4 | 7 193 | (+) 78347 | -0.009715 | | 4 1 1 1 | 7 28 1 4 | 7 193 | (-) 78347 | 0.012739 | | 4 1 1 1 | 8 28 1 4 | 8 193 | (+) 78348 | -0.008367 | | 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | 0.009615 | | 4 1 1 1 | 16 29 4 4 | 64 194 | (+) 78546 | -0.007934 | | 4 1 1 1 | 16 29 4 4 | 64 194 | (-) 78546 | 0.010617 | | 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | -0.017162 | | 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | 0.009993 | | 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | 0.009377 | | 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | -0.015401 | | 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | 0.010249 | | 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | 0.007799 | | 4 1 1 1 | 12 34 5 4 | 76 199 | (-) 79268 | 0.008581 | | 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | 0.010169 | | 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | 0.010718 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | -0.019346 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | 0.021386 | | 4 1 1 1 | 3 46 1 5 | 3 266 | (+) 88709 | 0.008503 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | -0.015131 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | 0.014712 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.029879 | | 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | -0.016101 | | 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | -0.016685 | | 4 1 1 1 | 9 46 4 5 | 57 266 | (-) 88763 | 0.012739 | | 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | 0.009615 | | 4 1 1 1 | 3 48 1 5 | 3 268 | (+) 88993 | -0.007934 | | 4 1 1 1 | 3 48 1 5 | 3 268 | (-) 88993 | 0.010617 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | -0.016113 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | 0.021460 | | 4 1 1 1 | 5 48 4 5 | 53 268 | (+) 89043 | -0.012793 | | 4 1 1 1 | 5 48 4 5 | 53 268 | (-) 89043 | 0.010471 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | 0.010832 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | -0.012033 | | 4 1 1 1 | 10 48 4 5 | 58 268 | (+) 89048 | 0.008309 | | 4 1 1 1 | 10 48 4 5 | 58 268 | (-) 89048 | -0.007423 | | 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | -0.012484 | | 4 1 1 1 | 15 53 1 5 | 15 273 | (-) 89715 | 0.008581 | | 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | 0.010169 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | -0.009882 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.013256 | | 3 1 2 1 | 10 45 1 5 | 90 265 | (+) 88654 | -0.007579 | | 3 1 2 1 | 10 45 1 5 | 90 265 | (-) 88654 | 0.009576 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | 0.015056 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.018735 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.035106 | | 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | -0.017785 | | 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | -0.020280 | | 3 1 2 1 | 8 46 1 5 | 88 266 | (-) 88794 | 0.017109 | | 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | 0.011739 | | 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | -0.015401 | | 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | 0.010249 | | 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | 0.007799 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.035106 | | 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | -0.017785 | | 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | -0.020280 | | 2 1 3 1 | 7 27 1 4 | 118 192 | (-) 78316 | 0.017109 | | 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | 0.011739 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | -0.016113 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | 0.021460 | | 2 1 3 1 | 3 29 1 4 | 114 194 | (+) 78596 | -0.012793 | | 2 1 3 1 | 3 29 1 4 | 114 194 | (-) 78596 | 0.010471 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | 0.010832 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | -0.012033 | | 2 1 3 1 | 8 29 1 4 | 119 194 | (+) 78601 | 0.008309 | | 2 1 3 1 | 8 29 1 4 | 119 194 | (-) 78601 | -0.007423 | | 2 1 3 1 | 29 45 1 5 | 140 265 | (+) 88704 | 0.019992 | | 2 1 3 1 | 29 45 1 5 | 140 265 | (-) 88704 | -0.023683 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | 0.011993 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | -0.008301 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.022516 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.017767 | | 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | -0.017162 | | 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | 0.009993 | | 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.009377 | | 2 1 3 1 | 12 55 1 5 | 123 275 | (+) 90107 | 0.009715 | | 4 2 1 2 | 2 3 3 1 | 34 278 | (+) 90444 | 0.008367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.196607 Printed all double excitations greater than 0.007337 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.373361 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.373752 10.170300 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.373752 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.373750 10.170246 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.237118473553778 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 43.8122 % Double Excitation Contribution (+/-): 1.5765 % / 54.6113 % ||T1||/||T2|| : 0.8830 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 | | -0.416722 | | 2 3 | 2 1 | 113 | | 0.200380 | | 3 2 | 1 1 | 81 | | 0.416722 | | 3 2 | 2 1 | 82 | | -0.200380 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.538018 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.310419 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.310419 | | 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | -0.151882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.132382 Printed all double excitations greater than 0.149917 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -124.1611546683 Total MP2 energy: -124.5846498022 Total CC2 energy: -124.5907734748 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3372419 | 9.17682 | 74016.031 | 97.06 | | ^1A1 | 2 | 0.3650277 | 9.93291 | 80114.317 | 97.15 | | ^1A1 | 3 | 0.4477809 | 12.18474 | 98276.543 | 92.07 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2991711 | 8.14086 | 65660.456 | 99.39 | | ^3A1 | 2 | 0.3343728 | 9.09875 | 73386.355 | 99.51 | | ^3A1 | 3 | 0.3891253 | 10.58864 | 85403.132 | 98.01 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2328420 | 6.33595 | 51102.903 | 97.03 | | ^1B1 | 2 | 0.3944322 | 10.73305 | 86567.854 | 96.75 | | ^1B1 | 3 | 0.5179930 | 14.09531 | 113686.332 | 93.41 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1239400 | 3.37258 | 27201.681 | 99.68 | | ^3B1 | 2 | 0.3834857 | 10.43518 | 84165.390 | 99.31 | | ^3B1 | 3 | 0.4949090 | 13.46716 | 108619.970 | 97.75 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2328420 | 6.33595 | 51102.903 | 97.03 | | ^1B2 | 2 | 0.3944322 | 10.73305 | 86567.854 | 96.75 | | ^1B2 | 3 | 0.5179930 | 14.09531 | 113686.332 | 93.41 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1239400 | 3.37258 | 27201.681 | 99.68 | | ^3B2 | 2 | 0.3834857 | 10.43518 | 84165.390 | 99.31 | | ^3B2 | 3 | 0.4949090 | 13.46716 | 108619.970 | 97.75 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4108675 | 11.18027 | 90174.982 | 92.74 | | ^1A2 | 2 | 0.4110211 | 11.18445 | 90208.700 | 93.32 | | ^1A2 | 3 | 0.5200530 | 14.15136 | 114138.442 | 95.37 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4007485 | 10.90492 | 87954.135 | 97.84 | | ^3A2 | 2 | 0.4104590 | 11.16916 | 90085.334 | 97.59 | | ^3A2 | 3 | 0.5130943 | 13.96201 | 112611.176 | 99.42 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.2535316195 2 ^1A1 -124.2257457832 3 ^1A1 -124.1429925914 1 ^3A1 -124.2916024199 2 ^3A1 -124.2564006336 3 ^3A1 -124.2016481700 1 ^1B1 -124.3579315156 2 ^1B1 -124.1963413042 3 ^1B1 -124.0727804274 1 ^3B1 -124.4668334950 2 ^3B1 -124.2072877377 3 ^3B1 -124.0958644718 1 ^1B2 -124.3579315156 2 ^1B2 -124.1963413042 3 ^1B2 -124.0727804274 1 ^3B2 -124.4668334950 2 ^3B2 -124.2072877377 3 ^3B2 -124.0958644718 1 ^1A2 -124.1799060216 2 ^1A2 -124.1797523889 3 ^1A2 -124.0707204609 1 ^3A2 -124.1900249450 2 ^3A2 -124.1803144880 3 ^3A2 -124.0776791975 Total SCF energy: -124.1611546683 Total RSTAR energy: -124.5907734748 Total CCSD energy: -124.5957989284 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3411502 | 9.28317 | 74873.819 | 95.28 | | ^1A1 | 2 | 0.3648754 | 9.92876 | 80080.891 | 93.27 | | ^1A1 | 3 | 0.4735568 | 12.88614 | 103933.708 | 71.84 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3048776 | 8.29614 | 66912.902 | 99.02 | | ^3A1 | 2 | 0.3401712 | 9.25653 | 74658.940 | 99.14 | | ^3A1 | 3 | 0.3964695 | 10.78848 | 87015.001 | 98.07 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2336887 | 6.35899 | 51288.743 | 94.83 | | ^1B1 | 2 | 0.3957281 | 10.76831 | 86852.289 | 93.17 | | ^1B1 | 3 | 0.5283357 | 14.37675 | 115956.282 | 89.21 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1293716 | 3.52038 | 28393.778 | 99.50 | | ^3B1 | 2 | 0.3874236 | 10.54233 | 85029.646 | 98.82 | | ^3B1 | 3 | 0.5053737 | 13.75192 | 110916.698 | 97.70 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2336887 | 6.35899 | 51288.743 | 94.83 | | ^1B2 | 2 | 0.3957281 | 10.76831 | 86852.289 | 93.17 | | ^1B2 | 3 | 0.5283357 | 14.37675 | 115956.282 | 89.21 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1293716 | 3.52038 | 28393.778 | 99.50 | | ^3B2 | 2 | 0.3874236 | 10.54233 | 85029.646 | 98.82 | | ^3B2 | 3 | 0.5053737 | 13.75192 | 110916.698 | 97.70 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4057153 | 11.04008 | 89044.219 | 59.09 | | ^1A2 | 2 | 0.4231774 | 11.51524 | 92876.696 | 93.61 | | ^1A2 | 3 | 0.4465610 | 12.15154 | 98008.802 | 53.76 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4027104 | 10.95831 | 88384.723 | 80.83 | | ^3A2 | 2 | 0.4105450 | 11.17150 | 90104.203 | 97.95 | | ^3A2 | 3 | 0.4469621 | 12.16246 | 98096.846 | 73.26 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.2546487054 2 ^1A1 -124.2309235373 3 ^1A1 -124.1222421050 1 ^3A1 -124.2909213114 2 ^3A1 -124.2556277633 3 ^3A1 -124.1993294078 1 ^1B1 -124.3621102164 2 ^1B1 -124.2000707784 3 ^1B1 -124.0674632279 1 ^3B1 -124.4664273576 2 ^3B1 -124.2083753505 3 ^3B1 -124.0904252612 1 ^1B2 -124.3621102164 2 ^1B2 -124.2000707784 3 ^1B2 -124.0674632279 1 ^3B2 -124.4664273576 2 ^3B2 -124.2083753505 3 ^3B2 -124.0904252612 1 ^1A2 -124.1900836087 2 ^1A2 -124.1726215598 3 ^1A2 -124.1492379665 1 ^3A2 -124.1930884935 2 ^3A2 -124.1852539702 3 ^3A2 -124.1488368073 Total SCF energy: -124.1611546683 Total RSTAR energy: -124.5957989284 Total CC3 energy: -124.6108681619 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3331856 | 9.06644 | 73125.797 | 93.96 | | ^1A1 | 2 | 0.3601994 | 9.80153 | 79054.638 | 91.32 | | ^1A1 | 3 | 0.4497959 | 12.23957 | 98718.799 | 33.37 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2986954 | 8.12792 | 65556.069 | 98.71 | | ^3A1 | 2 | 0.3370503 | 9.17161 | 73973.991 | 98.94 | | ^3A1 | 3 | 0.3924608 | 10.67940 | 86135.196 | 96.87 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2317100 | 6.30515 | 50854.461 | 94.04 | | ^1B1 | 2 | 0.3906697 | 10.63066 | 85742.087 | 91.53 | | ^1B1 | 3 | 0.5143874 | 13.99719 | 112894.993 | 76.18 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1302570 | 3.54447 | 28588.116 | 99.38 | | ^3B1 | 2 | 0.3824887 | 10.40805 | 83946.568 | 98.49 | | ^3B1 | 3 | 0.4932682 | 13.42251 | 108259.862 | 91.97 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2317100 | 6.30515 | 50854.461 | 94.04 | | ^1B2 | 2 | 0.3906697 | 10.63066 | 85742.087 | 91.53 | | ^1B2 | 3 | 0.5143874 | 13.99719 | 112894.993 | 76.18 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1302570 | 3.54447 | 28588.116 | 99.38 | | ^3B2 | 2 | 0.3824887 | 10.40805 | 83946.568 | 98.49 | | ^3B2 | 3 | 0.4932682 | 13.42251 | 108259.862 | 91.97 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3838433 | 10.44491 | 84243.857 | 32.24 | | ^1A2 | 2 | 0.4153929 | 11.30342 | 91168.208 | 89.62 | | ^1A2 | 3 | 0.4271135 | 11.62235 | 93740.576 | 69.74 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3737497 | 10.17025 | 82028.574 | 43.81 | | ^3A2 | 2 | 0.4047042 | 11.01256 | 88822.315 | 96.64 | | ^3A2 | 3 | 0.4239267 | 11.53563 | 93041.147 | 91.03 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.2776825138 2 ^1A1 -124.2506687257 3 ^1A1 -124.1610722159 1 ^3A1 -124.3121727324 2 ^3A1 -124.2738178559 3 ^3A1 -124.2184073266 1 ^1B1 -124.3791581849 2 ^1B1 -124.2201984668 3 ^1B1 -124.0964807199 1 ^3B1 -124.4806111193 2 ^3B1 -124.2283794491 3 ^3B1 -124.1175999329 1 ^1B2 -124.3791581849 2 ^1B2 -124.2201984668 3 ^1B2 -124.0964807199 1 ^3B2 -124.4806111193 2 ^3B2 -124.2283794491 3 ^3B2 -124.1175999329 1 ^1A2 -124.2270249018 2 ^1A2 -124.1954752363 3 ^1A2 -124.1837546656 1 ^3A2 -124.2371184736 2 ^3A2 -124.2061639151 3 ^3A2 -124.1869415011 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 101453.562 25492.556 Date and time (Linux) : Wed Jan 22 16:47:50 2020 Host name : nazare086.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 28 hours 11 minutes 1 second Total wall time used in DALTON: 7 hours 4 minutes 55 seconds Date and time (Linux) : Wed Jan 22 16:47:50 2020 Host name : nazare086.cluster