************************************************************************ *************** 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 12:42:49 2020 Host name : nazare034.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/BF/QZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=5.0 Atoms=1 B 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 2.300 ******************************************************************* *********** 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 0.84382991 Isotope 1 5 : 0.00000000 0.00000000 -1.45617009 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 -1.4561700914 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.8438299086 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 : 1.217108 0.000000 Max interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F B 1.217108 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 10.325287 0.000000 1.000000 0.000000 IC 10.325287 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 48945.76 MHz ( 1.632655 cm-1) @ Nuclear repulsion energy : 19.565217391304 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 0.31361872 0.79713923 2.65897025 Time used in DERHAM is 0.12 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% ) HERMIT - Megabytes written: 133.668 Time used in TWOINT is 4.70 seconds Total CPU time used in HERMIT: 5.00 seconds Total wall time used in HERMIT: 1.37 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 -26.385064 -7.707069 -1.740876 -0.798485 -0.388773 -0.164834 Huckel EWMO eigenvalues for symmetry : 2 -0.773900 -0.266000 Huckel EWMO eigenvalues for symmetry : 3 -0.773900 -0.266000 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 12:42:50 2020 Host name : nazare034.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 140 | 60 32 32 16 @ Number of basis functions 140 | 60 32 32 16 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 1.12 seconds WALL time used in FORMSUP is 0.53 seconds @ 1 -123.963868903 2.07D+00 -1.24D+02 5 1 1 0 Virial theorem: -V/T = 1.996848 @ MULPOP B 0.31; F -0.31; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -124.151992795 4.10D-01 -1.88D-01 5 1 1 0 Virial theorem: -V/T = 1.998829 @ MULPOP B 0.12; F -0.12; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -124.164155885 1.07D-01 -1.22D-02 5 1 1 0 Virial theorem: -V/T = 1.999063 @ MULPOP B 0.11; F -0.11; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -124.165521031 2.93D-02 -1.37D-03 5 1 1 0 Virial theorem: -V/T = 1.999581 @ MULPOP B 0.11; F -0.11; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -124.165616781 1.59D-02 -9.58D-05 5 1 1 0 Virial theorem: -V/T = 1.999233 @ MULPOP B 0.11; F -0.11; 5 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 6 -124.165628664 2.38D-03 -1.19D-05 5 1 1 0 Virial theorem: -V/T = 1.999421 @ MULPOP B 0.11; F -0.11; ----------------------------------------------------------------------------- @ 7 -124.165629285 2.82D-04 -6.20D-07 5 1 1 0 Virial theorem: -V/T = 1.999415 @ MULPOP B 0.11; F -0.11; ----------------------------------------------------------------------------- @ 8 -124.165629296 4.70D-05 -1.12D-08 5 1 1 0 Virial theorem: -V/T = 1.999414 @ MULPOP B 0.11; F -0.11; ----------------------------------------------------------------------------- @ 9 -124.165629296 6.35D-06 -4.05D-10 5 1 1 0 Virial theorem: -V/T = 1.999415 @ MULPOP B 0.11; F -0.11; ----------------------------------------------------------------------------- @ 10 -124.165629296 1.32D-06 -9.09D-12 5 1 1 0 Virial theorem: -V/T = 1.999415 @ MULPOP B 0.11; F -0.11; ----------------------------------------------------------------------------- @ 11 -124.165629296 2.80D-07 -2.27D-13 5 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -124.165629296253 2.80D-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 -26.38739783 -7.69666599 -1.72438195 -0.87417052 -0.39918299 0.11602211 0.15462018 0.36000931 0.37254508 0.46793335 0.52929965 0.63243153 0.87182370 1.06488671 1.14279606 1.17422935 1.18595895 1.33500643 1.48413698 1.91284112 1.93374146 2.19792553 2.37476820 2.41159950 2.69760799 2 B1 -0.76358753 0.08321290 0.23017652 0.44727139 0.64929620 0.73771643 1.17505907 1.21534735 1.45320412 1.53256110 2.11076325 2.47153913 2.70026453 3.33896737 3.81588973 3.93821310 4.07198187 4.47077520 4.69899959 5.04987060 5.30198960 3 B2 -0.76358753 0.08321290 0.23017652 0.44727139 0.64929620 0.73771643 1.17505907 1.21534735 1.45320412 1.53256110 2.11076325 2.47153913 2.70026453 3.33896737 3.81588973 3.93821310 4.07198187 4.47077520 4.69899959 5.04987060 5.30198960 4 A2 0.37254508 1.06488671 1.18595895 1.91284112 2.41159950 3.39205023 3.62663628 3.88176322 5.04066507 5.37335991 5.69631888 11.87218992 12.18877715 14.92697877 15.63123888 31.43734537 E(LUMO) : 0.08321290 au (symmetry 3) - E(HOMO) : -0.39918299 au (symmetry 1) ------------------------------------------ gap : 0.48239589 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.392 0.846 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -124.165629296253 @ Nuclear repulsion: 19.565217391304 @ Electronic energy: -143.730846687558 @ Final gradient norm: 0.000000279591 Date and time (Linux) : Wed Jan 22 12:42:51 2020 Host name : nazare034.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 1.0011 -0.0147 0.0074 -0.0013 -0.1062 0.1038 2 B :s 0.0004 0.0077 0.2451 -0.4582 0.7559 -0.6472 0.7424 3 B :s -0.0006 -0.0067 0.0166 -0.0773 -0.0917 -3.5984 3.4003 4 B :s 0.0001 0.0054 -0.1173 0.2357 0.1456 3.1606 -4.5606 5 B :s -0.0001 -0.0023 -0.0622 0.1471 0.2376 6.9862 -4.9685 6 B :pz 0.0004 0.0295 0.2481 -0.3857 -0.5691 0.2455 -0.0393 7 B :pz -0.0009 -0.0174 -0.0087 -0.0264 0.0093 0.2300 0.6792 8 B :pz 0.0003 -0.0169 -0.1209 0.2342 0.0625 -2.0113 -3.1723 9 B :pz -0.0001 -0.0074 -0.0604 0.1040 0.0890 0.8800 1.5800 10 B :dxx -0.0000 -0.0001 -0.0051 0.0070 0.0064 0.1427 -0.1451 11 B :dyy -0.0000 -0.0001 -0.0051 0.0070 0.0064 0.1427 -0.1451 12 B :dzz -0.0001 -0.0001 0.0098 -0.0078 -0.0023 0.1527 -0.1319 13 B :dxx -0.0000 -0.0024 -0.0010 -0.0085 -0.0186 -1.1552 1.1761 14 B :dyy -0.0000 -0.0024 -0.0010 -0.0085 -0.0186 -1.1552 1.1761 15 B :dzz -0.0003 -0.0032 0.0131 -0.0536 -0.0440 -1.3515 1.1007 16 B :dxx -0.0000 -0.0004 -0.0020 -0.0052 -0.0173 -1.2889 1.0593 17 B :dyy -0.0000 -0.0004 -0.0020 -0.0052 -0.0173 -1.2889 1.0593 18 B :dzz 0.0000 -0.0006 0.0014 -0.0016 -0.0331 -1.4611 1.0402 19 B :fxxz 0.0000 0.0005 -0.0017 0.0023 0.0013 0.0082 0.0161 20 B :fyyz 0.0000 0.0005 -0.0017 0.0023 0.0013 0.0082 0.0161 21 B :fzzz 0.0000 0.0004 0.0037 -0.0042 -0.0008 -0.0016 0.0188 22 B :fxxz -0.0001 0.0004 0.0012 -0.0089 0.0020 0.1497 0.3005 23 B :fyyz -0.0001 0.0004 0.0012 -0.0089 0.0020 0.1497 0.3005 24 B :fzzz -0.0001 0.0001 0.0048 -0.0142 0.0003 0.1157 0.3056 25 B :g500 0.0000 0.0001 -0.0003 0.0005 0.0011 0.0460 -0.0495 26 B :g500 0.0000 0.0001 -0.0006 0.0011 0.0022 0.0920 -0.0991 27 B :g500 -0.0000 0.0001 -0.0009 0.0033 0.0027 0.1044 -0.0918 28 B :g500 0.0000 0.0001 -0.0003 0.0005 0.0011 0.0460 -0.0495 29 B :g500 -0.0000 0.0001 -0.0009 0.0033 0.0027 0.1044 -0.0918 30 B :g500 0.0000 -0.0000 0.0008 0.0010 0.0010 0.0541 -0.0416 31 F :s 1.0018 -0.0003 -0.0092 0.0000 -0.0003 0.0027 -0.0043 32 F :s 0.0072 0.0024 0.9120 0.2362 -0.0978 -0.1162 -0.1160 33 F :s 0.0002 -0.0005 0.0097 0.0080 -0.0030 -0.0746 0.0306 34 F :s -0.0023 0.0022 -0.0270 0.0404 -0.0018 -0.0786 -0.1320 35 F :s -0.0034 0.0030 -0.0535 0.0732 -0.0068 1.1967 0.1000 36 F :pz -0.0051 -0.0026 -0.1172 0.8778 0.1910 -0.0710 0.0469 37 F :pz 0.0030 0.0014 -0.0063 0.0141 0.0039 -0.0263 -0.0995 38 F :pz 0.0009 -0.0080 0.0258 -0.0966 -0.0142 0.1331 0.4270 39 F :pz 0.0012 -0.0003 0.0192 -0.0468 0.0038 -0.5108 -0.2405 46 F :dxx 0.0003 -0.0002 0.0040 0.0108 0.0003 -0.0733 0.0010 47 F :dyy 0.0003 -0.0002 0.0040 0.0108 0.0003 -0.0733 0.0010 48 F :dzz 0.0006 0.0014 0.0077 0.0039 -0.0002 -0.0293 -0.0086 52 F :fxxz 0.0001 0.0008 -0.0015 0.0068 0.0006 -0.0193 -0.0426 53 F :fyyz 0.0001 0.0008 -0.0015 0.0068 0.0006 -0.0193 -0.0426 54 F :fzzz 0.0000 0.0004 -0.0027 0.0086 0.0016 -0.0252 -0.0386 Orbital 8 9 10 11 12 13 14 1 B :s 0.1668 0.0000 -0.0732 -0.2927 -0.0095 0.1024 -0.0000 2 B :s 0.6255 0.0000 -0.2337 -0.6936 -0.0085 0.2913 -0.0000 3 B :s 5.0068 0.0000 -3.1522 -10.3693 -1.3160 4.1484 0.0000 4 B :s -11.4303 -0.0000 -2.1369 19.0791 -1.2877 -6.9227 -0.0000 5 B :s -3.8620 0.0000 6.1187 7.6192 2.2718 -2.8786 -0.0000 6 B :pz 0.0643 -0.0000 -0.2407 -0.1488 -0.6935 -1.2420 -0.0000 7 B :pz -1.1575 0.0000 0.6692 -0.7942 -2.7635 -1.4038 0.0000 8 B :pz 1.2803 0.0000 -9.2079 5.2525 7.9476 6.2207 0.0000 9 B :pz -0.6663 0.0000 1.1634 -1.0989 0.0558 -0.7978 0.0000 10 B :dxx -0.2146 -0.1317 0.0947 0.4625 -0.0310 -0.1083 -0.3305 11 B :dyy -0.2146 0.1317 0.0947 0.4625 -0.0310 -0.1083 0.3305 12 B :dzz -0.1969 -0.0000 0.1855 0.3316 0.2294 -0.2541 -0.0000 13 B :dxx 1.7737 0.7559 -0.8386 -3.6202 0.1017 0.9188 2.2927 14 B :dyy 1.7737 -0.7559 -0.8386 -3.6202 0.1017 0.9188 -2.2927 15 B :dzz 1.1328 0.0000 -1.8675 -2.9486 -2.0688 2.2462 0.0000 16 B :dxx 1.5325 -0.6628 -1.1287 -2.4634 -0.6655 1.0882 -0.5546 17 B :dyy 1.5325 0.6628 -1.1287 -2.4634 -0.6655 1.0882 0.5546 18 B :dzz 0.1513 0.0000 -2.8308 -2.5621 0.4204 0.2510 0.0000 19 B :fxxz -0.0252 0.0013 0.0131 -0.0159 -0.0382 -0.0464 -0.0156 20 B :fyyz -0.0252 -0.0013 0.0131 -0.0159 -0.0382 -0.0464 0.0156 21 B :fzzz -0.0456 -0.0000 -0.0155 -0.0218 -0.0752 -0.0194 -0.0000 22 B :fxxz -0.3311 -0.0140 0.5172 -0.3796 -1.0178 -0.6946 0.1615 23 B :fyyz -0.3311 0.0140 0.5172 -0.3796 -1.0178 -0.6946 -0.1615 24 B :fzzz -0.5673 0.0000 0.2626 -0.3570 -1.1428 -0.7226 0.0000 25 B :g500 -0.0711 -0.0632 0.0295 0.1550 -0.0208 -0.0225 -0.1746 26 B :g500 -0.1421 -0.0000 0.0590 0.3100 -0.0415 -0.0450 -0.0000 27 B :g500 -0.1132 -0.0636 0.1207 0.2554 0.1080 -0.1421 -0.1717 28 B :g500 -0.0711 0.0632 0.0295 0.1550 -0.0208 -0.0225 0.1746 29 B :g500 -0.1132 0.0636 0.1207 0.2554 0.1080 -0.1421 0.1717 30 B :g500 -0.0612 -0.0000 0.0662 0.1011 0.1168 -0.1200 -0.0000 31 F :s 0.0205 0.0000 0.0437 0.0041 -0.0231 0.0312 0.0000 32 F :s 0.0544 0.0000 0.4646 -0.1274 -0.0289 0.1863 0.0000 33 F :s -0.3064 0.0000 -0.6080 -0.0354 0.1943 -0.3020 0.0000 34 F :s -0.1306 -0.0000 -0.6974 0.2877 0.5549 -0.1294 -0.0000 35 F :s 6.0383 -0.0000 11.5714 -2.1596 0.3131 2.1431 -0.0000 36 F :pz 0.1936 -0.0000 -0.0480 0.1614 0.0289 -0.5455 -0.0000 37 F :pz 0.1847 -0.0000 0.0341 0.1788 0.0268 0.3701 -0.0000 38 F :pz -0.8630 0.0000 -0.2256 -0.7688 0.1043 -1.8226 0.0000 39 F :pz -1.6383 -0.0000 -2.9687 1.5379 -2.8627 1.0815 0.0000 40 F :dxx -0.0083 -0.0008 -0.0153 -0.0028 0.0087 -0.0099 0.0033 41 F :dyy -0.0083 0.0008 -0.0153 -0.0028 0.0087 -0.0099 -0.0033 42 F :dzz -0.0065 0.0000 -0.0129 -0.0007 0.0079 -0.0113 0.0000 43 F :dxx -0.0186 -0.0024 -0.0437 -0.0031 0.0208 -0.0190 0.0062 44 F :dyy -0.0186 0.0024 -0.0437 -0.0031 0.0208 -0.0190 -0.0062 45 F :dzz -0.0354 -0.0000 -0.0547 0.0003 -0.0086 -0.0245 -0.0000 46 F :dxx -0.2684 -0.0078 -0.6253 0.0365 0.2065 -0.2075 0.0500 47 F :dyy -0.2684 0.0078 -0.6253 0.0365 0.2065 -0.2075 -0.0500 48 F :dzz -0.1379 0.0000 -0.4039 0.0274 0.3731 -0.3284 0.0000 52 F :fxxz 0.0646 0.0003 -0.0119 0.0799 -0.0230 0.1799 0.0015 53 F :fyyz 0.0646 -0.0003 -0.0119 0.0799 -0.0230 0.1799 -0.0015 54 F :fzzz 0.0517 0.0000 -0.0315 0.0774 -0.0540 0.1936 -0.0000 56 F :g500 -0.0066 0.0000 -0.0117 -0.0017 0.0058 -0.0081 0.0000 57 F :g500 -0.0060 0.0000 -0.0118 -0.0007 0.0026 -0.0056 0.0004 59 F :g500 -0.0060 -0.0000 -0.0118 -0.0007 0.0026 -0.0056 -0.0004 Orbital 15 1 B :s -0.6553 2 B :s -3.8141 3 B :s -20.3204 4 B :s 44.4490 5 B :s 7.4575 6 B :pz -0.4803 7 B :pz 0.5207 8 B :pz 4.9637 9 B :pz -0.1691 10 B :dxx 0.9274 11 B :dyy 0.9274 12 B :dzz 0.5990 13 B :dxx -7.4229 14 B :dyy -7.4229 15 B :dzz -4.9134 16 B :dxx -3.0750 17 B :dyy -3.0750 18 B :dzz -2.0698 19 B :fxxz 0.0125 20 B :fyyz 0.0125 21 B :fzzz 0.0316 22 B :fxxz 0.0726 23 B :fyyz 0.0726 24 B :fzzz 0.3804 25 B :g500 0.3174 26 B :g500 0.6348 27 B :g500 0.4690 28 B :g500 0.3174 29 B :g500 0.4690 30 B :g500 0.1727 31 F :s -0.0499 32 F :s 0.0589 33 F :s 0.8092 34 F :s 1.4734 35 F :s -14.9461 36 F :pz -0.1515 37 F :pz -0.1484 38 F :pz 0.7139 39 F :pz 3.7500 40 F :dxx 0.0235 41 F :dyy 0.0235 42 F :dzz 0.0162 43 F :dxx 0.0617 44 F :dyy 0.0617 45 F :dzz 0.0639 46 F :dxx 0.8805 47 F :dyy 0.8805 48 F :dzz 0.6662 52 F :fxxz -0.0522 53 F :fyyz -0.0522 54 F :fzzz -0.0412 56 F :g500 0.0159 57 F :g500 0.0159 59 F :g500 0.0159 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :px -0.2523 -0.5186 -0.6453 0.1104 -1.2625 -0.5519 -0.0056 2 B :px -0.0007 -0.3035 0.9409 -0.3862 -2.2712 -1.1814 -0.0280 3 B :px 0.1034 1.5016 -4.5590 1.9045 9.7840 5.8835 0.3222 4 B :px 0.0499 -1.0111 1.7271 -0.2374 -1.1693 -0.0534 0.1402 5 B :dxz -0.0128 0.0159 0.0416 0.3048 0.0226 -0.1367 0.6950 6 B :dxz -0.0390 -0.0700 -0.2419 -1.8007 -0.3014 1.0121 -4.7733 7 B :dxz -0.0091 0.0169 0.1590 1.7457 -0.3316 1.1079 1.5156 8 B :fxxx 0.0002 -0.0098 0.0223 -0.0058 -0.0524 -0.0202 0.0057 9 B :fxyy 0.0002 -0.0098 0.0223 -0.0058 -0.0524 -0.0202 0.0057 10 B :fxzz -0.0060 -0.0088 0.0260 -0.0080 -0.0597 -0.0158 0.0130 11 B :fxxx -0.0035 -0.1560 0.4379 -0.1773 -1.0461 -0.5432 -0.0131 12 B :fxyy -0.0035 -0.1560 0.4379 -0.1773 -1.0461 -0.5432 -0.0131 13 B :fxzz -0.0119 -0.1578 0.4524 -0.1266 -1.1401 -0.3375 0.1583 14 B :g500 0.0012 0.0064 0.0199 0.1485 0.0205 -0.0801 0.3581 15 B :g500 0.0012 0.0064 0.0199 0.1485 0.0205 -0.0801 0.3581 16 B :g500 -0.0006 0.0051 0.0226 0.1536 0.0055 -0.0546 0.3856 17 F :px -0.9266 0.2676 0.1611 -0.2897 -0.0465 0.3286 0.3767 18 F :px 0.0048 0.0183 0.0243 -0.0283 0.1305 -0.6870 -0.3113 19 F :px 0.0004 -0.0923 -0.0998 0.0723 -0.6543 3.1768 1.3911 20 F :px 0.0116 0.1619 0.1310 -0.6279 0.8460 -3.2425 -1.3029 22 F :dxz 0.0040 0.0014 0.0051 -0.0034 0.0046 0.0017 0.0145 23 F :dxz 0.0156 -0.0074 0.0331 0.0229 -0.0730 0.1739 0.1878 24 F :fxxx -0.0004 0.0008 0.0003 0.0001 0.0046 -0.0155 -0.0051 25 F :fxyy -0.0004 0.0008 0.0003 0.0001 0.0046 -0.0155 -0.0051 26 F :fxzz -0.0008 0.0006 0.0003 0.0016 0.0030 -0.0133 -0.0018 27 F :fxxx -0.0003 0.0111 0.0108 -0.0045 0.0721 -0.3276 -0.1283 28 F :fxyy -0.0003 0.0111 0.0108 -0.0045 0.0721 -0.3276 -0.1283 29 F :fxzz -0.0036 0.0115 0.0065 -0.0180 0.0767 -0.3438 -0.1614 Orbital 8 9 10 11 1 B :px 0.0000 -0.0016 1.0674 0.4114 2 B :px -0.0000 0.0078 -2.1952 0.0806 3 B :px -0.0000 -1.3578 10.1763 0.7541 4 B :px -0.0000 0.0003 -1.2458 0.0695 5 B :dxz -0.0000 0.2039 0.1323 -0.8099 6 B :dxz 0.0000 -1.7638 -0.8220 4.2792 7 B :dxz -0.0000 -0.7252 0.1029 0.2802 8 B :fxxx 0.0264 -0.0157 -0.0731 0.0061 9 B :fxyy -0.0792 -0.0157 -0.0731 0.0061 10 B :fxzz 0.0000 0.0100 -0.0940 0.0268 11 B :fxxx -0.2176 0.3094 -1.4843 -0.0899 12 B :fxyy 0.6528 0.3094 -1.4843 -0.0899 13 B :fxzz 0.0000 -1.2234 -1.6226 0.4756 14 B :g500 -0.0024 0.1252 0.0635 -0.3921 15 B :g500 0.0073 0.1252 0.0635 -0.3921 16 B :g500 -0.0000 0.0159 0.0337 -0.3142 17 F :px -0.0000 0.2569 0.1136 -0.5882 18 F :px 0.0000 -0.8590 -0.2469 -1.1428 19 F :px -0.0000 3.6782 1.0257 4.9841 20 F :px 0.0000 1.1740 -0.1134 -2.2155 21 F :dxz -0.0000 0.0142 0.0019 0.0029 22 F :dxz 0.0000 -0.0021 -0.0078 0.1072 23 F :dxz -0.0000 -0.5505 -0.2147 1.2489 24 F :fxxx -0.0002 -0.0045 -0.0006 -0.0281 25 F :fxyy 0.0007 -0.0045 -0.0006 -0.0281 26 F :fxzz -0.0000 -0.0135 -0.0020 -0.0252 27 F :fxxx -0.0001 -0.3378 -0.0914 -0.5665 28 F :fxyy 0.0002 -0.3378 -0.0914 -0.5665 29 F :fxzz 0.0000 -0.2626 -0.0661 -0.6100 30 F :g500 -0.0001 0.0075 0.0039 -0.0208 31 F :g500 0.0004 0.0075 0.0039 -0.0208 32 F :g500 -0.0000 0.0057 0.0015 -0.0156 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :py -0.2523 -0.5186 -0.6453 0.1104 -1.2625 -0.5519 -0.0056 2 B :py -0.0007 -0.3035 0.9409 -0.3862 -2.2712 -1.1814 -0.0280 3 B :py 0.1034 1.5016 -4.5590 1.9045 9.7840 5.8835 0.3222 4 B :py 0.0499 -1.0111 1.7271 -0.2374 -1.1693 -0.0534 0.1402 5 B :dyz -0.0128 0.0159 0.0416 0.3048 0.0226 -0.1367 0.6950 6 B :dyz -0.0390 -0.0700 -0.2419 -1.8007 -0.3014 1.0121 -4.7733 7 B :dyz -0.0091 0.0169 0.1590 1.7457 -0.3316 1.1079 1.5156 8 B :fxxy 0.0002 -0.0098 0.0223 -0.0058 -0.0524 -0.0202 0.0057 9 B :fyyy 0.0002 -0.0098 0.0223 -0.0058 -0.0524 -0.0202 0.0057 10 B :fyzz -0.0060 -0.0088 0.0260 -0.0080 -0.0597 -0.0158 0.0130 11 B :fxxy -0.0035 -0.1560 0.4379 -0.1773 -1.0461 -0.5432 -0.0131 12 B :fyyy -0.0035 -0.1560 0.4379 -0.1773 -1.0461 -0.5432 -0.0131 13 B :fyzz -0.0119 -0.1578 0.4524 -0.1266 -1.1401 -0.3375 0.1583 14 B :g500 0.0012 0.0064 0.0199 0.1485 0.0205 -0.0801 0.3581 15 B :g500 0.0012 0.0064 0.0199 0.1485 0.0205 -0.0801 0.3581 16 B :g500 -0.0006 0.0051 0.0226 0.1536 0.0055 -0.0546 0.3856 17 F :py -0.9266 0.2676 0.1611 -0.2897 -0.0465 0.3286 0.3767 18 F :py 0.0048 0.0183 0.0243 -0.0283 0.1305 -0.6870 -0.3113 19 F :py 0.0004 -0.0923 -0.0998 0.0723 -0.6543 3.1768 1.3911 20 F :py 0.0116 0.1619 0.1310 -0.6279 0.8460 -3.2425 -1.3029 22 F :dyz 0.0040 0.0014 0.0051 -0.0034 0.0046 0.0017 0.0145 23 F :dyz 0.0156 -0.0074 0.0331 0.0229 -0.0730 0.1739 0.1878 24 F :fxxy -0.0004 0.0008 0.0003 0.0001 0.0046 -0.0155 -0.0051 25 F :fyyy -0.0004 0.0008 0.0003 0.0001 0.0046 -0.0155 -0.0051 26 F :fyzz -0.0008 0.0006 0.0003 0.0016 0.0030 -0.0133 -0.0018 27 F :fxxy -0.0003 0.0111 0.0108 -0.0045 0.0721 -0.3276 -0.1283 28 F :fyyy -0.0003 0.0111 0.0108 -0.0045 0.0721 -0.3276 -0.1283 29 F :fyzz -0.0036 0.0115 0.0065 -0.0180 0.0767 -0.3438 -0.1614 Orbital 8 9 10 11 1 B :py 0.0000 -0.0016 1.0674 0.4114 2 B :py -0.0000 0.0078 -2.1952 0.0806 3 B :py 0.0000 -1.3578 10.1763 0.7541 4 B :py -0.0000 0.0003 -1.2458 0.0695 5 B :dyz -0.0000 0.2039 0.1323 -0.8099 6 B :dyz -0.0000 -1.7638 -0.8220 4.2792 7 B :dyz 0.0000 -0.7252 0.1029 0.2802 8 B :fxxy -0.0792 -0.0157 -0.0731 0.0061 9 B :fyyy 0.0264 -0.0157 -0.0731 0.0061 10 B :fyzz 0.0000 0.0100 -0.0940 0.0268 11 B :fxxy 0.6528 0.3094 -1.4843 -0.0899 12 B :fyyy -0.2176 0.3094 -1.4843 -0.0899 13 B :fyzz -0.0000 -1.2234 -1.6226 0.4756 14 B :g500 0.0073 0.1252 0.0635 -0.3921 15 B :g500 -0.0024 0.1252 0.0635 -0.3921 16 B :g500 0.0000 0.0159 0.0337 -0.3142 17 F :py 0.0000 0.2569 0.1136 -0.5882 18 F :py -0.0000 -0.8590 -0.2469 -1.1428 19 F :py 0.0000 3.6782 1.0257 4.9841 20 F :py -0.0000 1.1740 -0.1134 -2.2155 21 F :dyz 0.0000 0.0142 0.0019 0.0029 22 F :dyz 0.0000 -0.0021 -0.0078 0.1072 23 F :dyz -0.0000 -0.5505 -0.2147 1.2489 24 F :fxxy 0.0007 -0.0045 -0.0006 -0.0281 25 F :fyyy -0.0002 -0.0045 -0.0006 -0.0281 26 F :fyzz -0.0000 -0.0135 -0.0020 -0.0252 27 F :fxxy 0.0002 -0.3378 -0.0914 -0.5665 28 F :fyyy -0.0001 -0.3378 -0.0914 -0.5665 29 F :fyzz -0.0000 -0.2626 -0.0661 -0.6100 30 F :g500 0.0004 0.0075 0.0039 -0.0208 31 F :g500 -0.0001 0.0075 0.0039 -0.0208 32 F :g500 -0.0000 0.0057 0.0015 -0.0156 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :dxy 0.2634 -0.6609 0.2681 0.1505 -1.6063 0.0000 0.1246 2 B :dxy -1.5117 4.5854 -1.8793 -1.0007 7.0272 0.0000 -0.5928 3 B :dxy 1.3256 -1.1091 0.3786 -0.0160 -0.8543 0.0000 -0.0023 4 B :fxyz -0.0025 -0.0311 -0.1099 0.0577 -0.0341 0.0000 -0.4427 5 B :fxyz 0.0280 0.3230 0.9265 -0.7691 0.0324 -0.0000 0.0060 6 B :g500 0.1264 -0.3493 0.1402 0.0687 -0.7302 -0.2887 0.1507 7 B :g500 0.1264 -0.3493 0.1402 0.0687 -0.7302 0.2887 0.1507 8 B :g500 0.1272 -0.3434 0.1629 0.0655 -0.7368 -0.0000 -0.5212 9 F :dxy 0.0017 0.0067 0.0076 0.0020 -0.0002 0.0000 -0.0188 10 F :dxy 0.0047 0.0124 0.0129 0.1205 -0.0058 -0.0000 0.0184 11 F :dxy 0.0157 0.1001 0.1166 1.2675 -0.0233 -0.0000 0.5491 12 F :fxyz -0.0001 -0.0032 -0.0061 0.0017 -0.0004 0.0000 -0.0138 13 F :fxyz -0.0005 0.0029 0.0318 -0.0040 0.0143 0.0000 0.2239 14 F :g500 0.0003 -0.0008 -0.0012 -0.0263 -0.0003 -0.0009 -0.0192 15 F :g500 0.0003 -0.0008 -0.0012 -0.0263 -0.0003 0.0009 -0.0192 16 F :g500 -0.0000 0.0009 -0.0017 -0.0252 0.0005 0.0000 -0.0045 Orbital 8 9 10 1 B :dxy -0.0041 0.3490 -0.0251 2 B :dxy 0.0793 5.3035 -1.5031 3 B :dxy 0.0165 -0.5010 0.0733 4 B :fxyz -0.9850 0.0929 0.3827 5 B :fxyz 0.6587 -0.0262 -0.1765 6 B :g500 -0.0617 -0.6793 0.1606 7 B :g500 -0.0617 -0.6793 0.1606 8 B :g500 0.4221 -0.6132 0.3892 9 F :dxy -0.0064 -0.0365 -0.2009 10 F :dxy -0.0314 -0.0106 -0.0049 11 F :dxy -0.3364 0.0794 0.5307 12 F :fxyz -0.0203 -0.0083 -0.0342 13 F :fxyz 0.2059 0.1166 0.4639 14 F :g500 -0.0027 -0.0242 -0.1275 15 F :g500 -0.0027 -0.0242 -0.1275 16 F :g500 -0.0172 -0.0171 -0.1259 Total CPU time used in SIRIUS : 2.42 seconds Total wall time used in SIRIUS : 0.87 seconds Date and time (Linux) : Wed Jan 22 12:42:51 2020 Host name : nazare034.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.3874 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.6967 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 227 Number of t2 amplitudes : 59043 Total number of amplitudes in ccsd : 59270 Iter. 1: Coupled cluster MP2 energy : -124.5171234139150016 Iter. 1: Coupled cluster CC2 energy : -124.5169345953979416 Iter. 2: Coupled cluster CC2 energy : -124.5207578775540895 Iter. 3: Coupled cluster CC2 energy : -124.5219432189931439 Iter. 4: Coupled cluster CC2 energy : -124.5218578366033881 Iter. 5: Coupled cluster CC2 energy : -124.5218574302834753 Iter. 6: Coupled cluster CC2 energy : -124.5218674508528238 Iter. 7: Coupled cluster CC2 energy : -124.5218684426900921 Iter. 8: Coupled cluster CC2 energy : -124.5218682640242633 Iter. 9: Coupled cluster CC2 energy : -124.5218682785883715 Iter. 10: Coupled cluster CC2 energy : -124.5218683048705230 Iter. 11: Coupled cluster CC2 energy : -124.5218683086450397 CC2 energy converged to within 0.10D-07 is -124.521868308645 Final 2-norm of the CC vector function: 2.74744882D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1656292963 Total MP2 energy: -124.5171234139 Total CC2 energy: -124.5218683086 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59270 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.111 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no.113 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3258412283 8.8665908548 2 0.3595262342 9.7832064915 3 0.5084950477 13.8368541123 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.196027080342319 @@ 1 2 -124.162342074477863 @@ 1 3 -124.013373260928830 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2142 % Double Excitation Contribution : 2.7858 % ||T1||/||T2|| : 5.9073 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.922433 | | 1 1 | 2 3 | 112 | | 0.298520 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.078331 | | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.037329 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | 0.045228 | | 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.033505 | | 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.033505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.197195 Printed all double excitations greater than 0.033381 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3302 % Double Excitation Contribution : 2.6698 % ||T1||/||T2|| : 6.0379 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | -0.321733 | | 1 1 | 2 3 | 112 | | 0.922380 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.073608 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.063783 | | 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | 0.037265 | | 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | 0.034524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.197312 Printed all double excitations greater than 0.032679 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1959 % Double Excitation Contribution : 5.8041 % ||T1||/||T2|| : 4.0285 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 113 | | 0.532653 | | 2 2 | 1 1 | 166 | | 0.497605 | | 2 2 | 2 1 | 167 | | 0.229396 | | 3 3 | 1 1 | 197 | | 0.497605 | | 3 3 | 2 1 | 198 | | 0.229396 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.052402 | | 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | -0.053704 | | 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.087676 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.052402 | | 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.053704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9503 Printed all single excitations greater than 0.194109 Printed all double excitations greater than 0.048184 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118313 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.111 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no.113 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2913839402 7.9289603494 2 0.3283654036 8.9352771597 3 0.4426581786 12.0453417722 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.230484368444280 @@ 1 2 -124.193502905006284 @@ 1 3 -124.079210130023128 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4274 % Double Excitation Contribution (+/-): 0.1322 % / 0.4403 % ||T1||/||T2|| : 13.1776 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.940023 | | 1 1 | 3 3 | 113 | | 0.258335 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.021144 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.019116 | | 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | 0.017064 | | 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | 0.016376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.199427 Printed all double excitations greater than 0.015134 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5386 % Double Excitation Contribution (+/-): 0.0771 % / 0.3843 % ||T1||/||T2|| : 14.6874 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.967848 | | 1 1 | 6 3 | 116 | | 0.208134 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.027893 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.015410 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.019194 | | 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | 0.013613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.199538 Printed all double excitations greater than 0.013586 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3234 % Double Excitation Contribution (+/-): 0.7987 % / 0.8779 % ||T1||/||T2|| : 7.6579 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | -0.597350 | | 2 2 | 2 1 | 167 | | -0.324367 | | 3 3 | 1 1 | 197 | | -0.597350 | | 3 3 | 2 1 | 198 | | -0.324367 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | 0.042899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.198316 Printed all double excitations greater than 0.025897 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 65 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2425132630 6.5991215754 2 0.3863898277 10.5142020570 3 0.5647251285 15.3669524442 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.279355045650661 @@ 2 2 -124.135478480922615 @@ 2 3 -123.957143180159605 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0818 % Double Excitation Contribution : 2.9182 % ||T1||/||T2|| : 5.7678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.910077 | | 2 1 | 2 3 | 64 | | 0.348743 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.053994 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.050417 | | 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.037733 | | 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | -0.037733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.197060 Printed all double excitations greater than 0.034166 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8693 % Double Excitation Contribution : 3.1307 % ||T1||/||T2|| : 5.5626 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | -0.359868 | | 2 1 | 2 3 | 64 | | 0.893021 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.084277 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.071131 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.046421 | | 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | -0.038050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.196844 Printed all double excitations greater than 0.035387 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1645 % Double Excitation Contribution : 5.8355 % ||T1||/||T2|| : 4.0170 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 94 | | 0.881849 | | 2 1 | 1 2 | 32 | | 0.262233 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 28 20 1 3 | 121 130 | 21277 | -0.089595 | | 1 1 2 1 | 30 20 1 3 | 123 130 | 21279 | 0.058796 | | 1 1 2 1 | 32 20 1 3 | 125 130 | 21281 | -0.051979 | | 4 1 3 1 | 4 20 1 3 | 152 130 | 21308 | -0.073486 | | 4 1 3 1 | 6 20 1 3 | 154 130 | 21310 | 0.048777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9319 Printed all single excitations greater than 0.194077 Printed all double excitations greater than 0.048314 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 65 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1342516770 3.6531739631 2 0.3720423374 10.1237869855 3 0.5495284423 14.9534295774 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.387616631665992 @@ 2 2 -124.149825971241725 @@ 2 3 -123.972339866355824 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6976 % Double Excitation Contribution (+/-): 0.0649 % / 0.2375 % ||T1||/||T2|| : 18.1561 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.833129 | | 2 1 | 2 3 | 64 | | 0.532932 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.015001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.199697 Printed all double excitations greater than 0.010999 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3536 % Double Excitation Contribution (+/-): 0.1043 % / 0.5421 % ||T1||/||T2|| : 12.3979 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | -0.540877 | | 2 1 | 2 3 | 64 | | 0.814540 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.016545 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.030842 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.018716 | | 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | 0.017570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.199353 Printed all double excitations greater than 0.016079 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0056 % Double Excitation Contribution (+/-): 0.6315 % / 1.3628 % ||T1||/||T2|| : 7.0101 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | -0.815551 | | 2 1 | 2 2 | 33 | | -0.450420 | | 2 1 | 3 3 | 65 | | 0.211412 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.029623 | | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.033100 | | 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | -0.031778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.197996 Printed all double excitations greater than 0.028244 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 65 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2425132630 6.5991215754 2 0.3863898277 10.5142020570 3 0.5647251285 15.3669524442 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.279355045650675 @@ 3 2 -124.135478480922529 @@ 3 3 -123.957143180159562 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0818 % Double Excitation Contribution : 2.9182 % ||T1||/||T2|| : 5.7678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.910077 | | 3 1 | 2 3 | 64 | | 0.348743 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.053994 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.050417 | | 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.037733 | | 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | -0.037733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.197060 Printed all double excitations greater than 0.034166 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8693 % Double Excitation Contribution : 3.1307 % ||T1||/||T2|| : 5.5626 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | -0.359868 | | 3 1 | 2 3 | 64 | | 0.893021 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.084277 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.071131 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.046421 | | 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | -0.038050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.196844 Printed all double excitations greater than 0.035387 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1645 % Double Excitation Contribution : 5.8355 % ||T1||/||T2|| : 4.0170 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 110 | | 0.881849 | | 3 1 | 1 2 | 32 | | 0.262233 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 43 1 3 | 12 153 | 24940 | -0.089595 | | 3 1 1 1 | 14 43 1 3 | 14 153 | 24942 | 0.058796 | | 3 1 1 1 | 16 43 1 3 | 16 153 | 24944 | -0.051979 | | 1 1 3 1 | 36 42 1 3 | 145 152 | 24909 | -0.073486 | | 1 1 3 1 | 38 42 1 3 | 147 152 | 24911 | 0.048777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9319 Printed all single excitations greater than 0.194077 Printed all double excitations greater than 0.048314 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 65 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1342516770 3.6531739631 2 0.3720423374 10.1237869855 3 0.5495284423 14.9534295774 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.387616631665992 @@ 3 2 -124.149825971241654 @@ 3 3 -123.972339866355824 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6976 % Double Excitation Contribution (+/-): 0.0649 % / 0.2375 % ||T1||/||T2|| : 18.1561 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.833129 | | 3 1 | 2 3 | 64 | | 0.532932 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.015001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.199697 Printed all double excitations greater than 0.010999 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3536 % Double Excitation Contribution (+/-): 0.1043 % / 0.5421 % ||T1||/||T2|| : 12.3979 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | -0.540877 | | 3 1 | 2 3 | 64 | | 0.814540 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.016545 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.030842 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.018716 | | 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | 0.017570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.199353 Printed all double excitations greater than 0.016079 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0056 % Double Excitation Contribution (+/-): 0.6315 % / 1.3628 % ||T1||/||T2|| : 7.0101 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | -0.815551 | | 3 1 | 2 2 | 33 | | -0.450420 | | 3 1 | 3 3 | 65 | | 0.211412 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.031778 | | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.033100 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.029623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.197996 Printed all double excitations greater than 0.028244 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 51976 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 49 Start vector guessed from diagonal ... selected element no. 80 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4698245714 12.7845769234 2 0.4702856972 12.7971247953 3 0.5090281811 13.8513614083 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.052043737253072 @@ 4 2 -124.051582611434313 @@ 4 3 -124.012840127591645 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1617 % Double Excitation Contribution : 5.8383 % ||T1||/||T2|| : 4.0160 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.600812 | | 2 3 | 2 1 | 81 | | -0.312459 | | 3 2 | 1 1 | 49 | | 0.600812 | | 3 2 | 2 1 | 50 | | 0.312459 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.054583 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.054583 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.054583 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.054583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.194074 Printed all double excitations greater than 0.048325 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5790 % Double Excitation Contribution : 6.4210 % ||T1||/||T2|| : 3.8176 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.599086 | | 2 3 | 2 1 | 81 | | 0.311870 | | 3 2 | 1 1 | 49 | | 0.599086 | | 3 2 | 2 1 | 50 | | 0.311870 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.062496 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.056546 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.056546 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.062496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.193472 Printed all double excitations greater than 0.050679 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5606 % Double Excitation Contribution : 4.4394 % ||T1||/||T2|| : 4.6396 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 33 | | 0.972899 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.117726 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.048291 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.048291 | | 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.075609 | | 4 1 1 1 | 7 13 1 2 | 7 68 | 34273 | -0.058528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.195510 Printed all double excitations greater than 0.042140 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 103842 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 49 Start vector guessed from diagonal ... selected element no. 80 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4558029304 12.4030286626 2 0.4691798345 12.7670327406 3 0.5025541159 13.6751931336 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.066065378263531 @@ 4 2 -124.052688474128530 @@ 4 3 -124.019314192761414 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2148 % Double Excitation Contribution (+/-): 0.4876 % / 1.2976 % ||T1||/||T2|| : 7.4173 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.594660 | | 2 3 | 2 1 | 81 | | 0.314262 | | 3 2 | 1 1 | 49 | | 0.594660 | | 3 2 | 2 1 | 50 | | 0.314262 | | 4 1 | 1 3 | 33 | | 0.211076 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | -0.007517 | | 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | -0.006305 | | 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | 0.006305 | | 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | -0.007517 | | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.005732 | | 4 1 1 1 | 11 45 1 2 | 11 100 | (+) 37797 | 0.006885 | | 4 1 1 1 | 11 45 1 2 | 11 100 | (-) 37797 | -0.007911 | | 4 1 1 1 | 16 45 1 2 | 16 100 | (-) 37802 | -0.005380 | | 4 1 1 1 | 7 46 1 2 | 7 101 | (+) 37903 | 0.007911 | | 4 1 1 1 | 7 46 1 2 | 7 101 | (-) 37903 | -0.006613 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | 0.005359 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.011553 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.007878 | | 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | -0.008366 | | 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | 0.008277 | | 4 1 1 1 | 12 46 1 2 | 12 101 | (+) 37908 | 0.007263 | | 4 1 1 1 | 12 46 1 2 | 12 101 | (-) 37908 | -0.005593 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | -0.009967 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | 0.008571 | | 4 1 1 1 | 14 48 1 2 | 14 103 | (+) 38130 | 0.007424 | | 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | -0.008076 | | 4 1 1 1 | 16 48 1 2 | 16 103 | (+) 38132 | 0.007384 | | 4 1 1 1 | 2 48 2 2 | 18 103 | (+) 38134 | -0.006031 | | 4 1 1 1 | 2 48 2 2 | 18 103 | (-) 38134 | 0.006073 | | 4 1 1 1 | 5 48 2 2 | 21 103 | (+) 38137 | -0.006765 | | 4 1 1 1 | 8 54 1 3 | 8 164 | (+) 44834 | 0.006885 | | 4 1 1 1 | 8 54 1 3 | 8 164 | (-) 44834 | -0.007911 | | 4 1 1 1 | 13 54 1 3 | 13 164 | (-) 44839 | -0.005380 | | 4 1 1 1 | 4 55 1 3 | 4 165 | (+) 44940 | 0.007911 | | 4 1 1 1 | 4 55 1 3 | 4 165 | (-) 44940 | -0.006613 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | 0.005359 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.011553 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | -0.007878 | | 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | -0.008366 | | 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | 0.008277 | | 4 1 1 1 | 9 55 1 3 | 9 165 | (+) 44945 | 0.007263 | | 4 1 1 1 | 9 55 1 3 | 9 165 | (-) 44945 | -0.005593 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | -0.009967 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | 0.008571 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | 0.008836 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | -0.010449 | | 3 1 2 1 | 19 45 1 2 | 67 100 | (+) 37853 | 0.005719 | | 3 1 2 1 | 19 45 1 2 | 67 100 | (-) 37853 | -0.006319 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | -0.014653 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | 0.016046 | | 3 1 2 1 | 29 45 1 2 | 77 100 | (+) 37863 | -0.006715 | | 3 1 2 1 | 29 45 1 2 | 77 100 | (-) 37863 | 0.006996 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.025616 | | 3 1 2 1 | 15 46 1 2 | 63 101 | (-) 37959 | 0.014987 | | 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | -0.016268 | | 3 1 2 1 | 18 46 1 2 | 66 101 | (-) 37962 | 0.014231 | | 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | 0.008843 | | 3 1 2 1 | 23 46 1 2 | 71 101 | (-) 37967 | -0.005846 | | 3 1 2 1 | 28 47 1 2 | 76 102 | (+) 38082 | -0.007476 | | 3 1 2 1 | 28 47 1 2 | 76 102 | (-) 38082 | 0.008978 | | 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.012323 | | 3 1 2 1 | 22 48 1 2 | 70 103 | (-) 38186 | 0.009193 | | 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | -0.007404 | | 3 1 2 1 | 25 48 1 2 | 73 103 | (-) 38189 | 0.006347 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | 0.008836 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | -0.010449 | | 3 1 2 1 | 16 54 1 3 | 64 164 | (+) 44890 | 0.005719 | | 3 1 2 1 | 16 54 1 3 | 64 164 | (-) 44890 | -0.006319 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | -0.014653 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | 0.016046 | | 3 1 2 1 | 26 54 1 3 | 74 164 | (+) 44900 | -0.006715 | | 3 1 2 1 | 26 54 1 3 | 74 164 | (-) 44900 | 0.006996 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.022677 | | 3 1 2 1 | 12 55 1 3 | 60 165 | (-) 44996 | 0.013878 | | 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | -0.014312 | | 3 1 2 1 | 15 55 1 3 | 63 165 | (-) 44999 | 0.011886 | | 3 1 2 1 | 16 55 1 3 | 64 165 | (-) 45000 | 0.008022 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.022677 | | 2 1 3 1 | 15 46 1 2 | 94 101 | (-) 37990 | 0.013878 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | 0.013141 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | -0.014312 | | 2 1 3 1 | 18 46 1 2 | 97 101 | (+) 37993 | -0.010812 | | 2 1 3 1 | 18 46 1 2 | 97 101 | (-) 37993 | 0.011886 | | 2 1 3 1 | 19 46 1 2 | 98 101 | (+) 37994 | -0.009273 | | 2 1 3 1 | 19 46 1 2 | 98 101 | (-) 37994 | 0.008022 | | 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | 0.011327 | | 2 1 3 1 | 22 48 1 2 | 101 103 | (-) 38217 | 0.009412 | | 2 1 3 1 | 23 48 1 2 | 102 103 | (+) 38218 | 0.005768 | | 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | -0.006500 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.025616 | | 2 1 3 1 | 12 55 1 3 | 91 165 | (-) 45027 | 0.014987 | | 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | -0.016268 | | 2 1 3 1 | 15 55 1 3 | 94 165 | (-) 45030 | 0.014231 | | 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | 0.008843 | | 2 1 3 1 | 20 55 1 3 | 99 165 | (-) 45035 | -0.005846 | | 4 2 1 2 | 11 2 1 1 | 11 167 | (+) 45167 | 0.007424 | | 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | -0.008076 | | 4 2 1 2 | 13 2 1 1 | 13 167 | (+) 45169 | 0.007384 | | 4 2 1 2 | 15 2 1 1 | 15 167 | (+) 45171 | -0.006031 | | 4 2 1 2 | 15 2 1 1 | 15 167 | (-) 45171 | 0.006073 | | 4 2 1 2 | 2 2 2 1 | 18 167 | (+) 45174 | -0.006765 | | 3 2 2 2 | 25 1 1 1 | 73 166 | (+) 45119 | -0.007476 | | 3 2 2 2 | 25 1 1 1 | 73 166 | (-) 45119 | 0.008978 | | 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | 0.011327 | | 3 2 2 2 | 19 2 1 1 | 67 167 | (-) 45223 | 0.009412 | | 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | -0.006500 | | 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | -0.013141 | | 3 2 2 2 | 26 4 1 1 | 74 169 | (+) 45450 | -0.005768 | | 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.012323 | | 2 2 3 2 | 19 2 1 1 | 98 167 | (-) 45254 | 0.009193 | | 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | -0.007404 | | 2 2 3 2 | 22 2 1 1 | 101 167 | (-) 45257 | 0.006347 | | 2 2 3 2 | 8 8 1 1 | 87 173 | (+) 45903 | 0.010812 | | 2 2 3 2 | 15 10 1 1 | 94 175 | (+) 46130 | 0.009273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.198207 Printed all double excitations greater than 0.005344 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9112 % Double Excitation Contribution (+/-): 0.5335 % / 1.5553 % ||T1||/||T2|| : 6.8465 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.613217 | | 2 3 | 2 1 | 81 | | 0.317423 | | 3 2 | 1 1 | 49 | | -0.613217 | | 3 2 | 2 1 | 50 | | -0.317423 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.030880 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.030880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.197900 Printed all double excitations greater than 0.028905 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3865 % Double Excitation Contribution (+/-): 0.1005 % / 0.5130 % ||T1||/||T2|| : 12.7276 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 33 | | 0.966015 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.027934 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.016899 | | 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | 0.017618 | | 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | -0.016873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.199386 Printed all double excitations greater than 0.015666 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 227 Number of t2 amplitudes : 59043 Total number of amplitudes in ccsd : 59270 Iter. 1: Coupled cluster RSTAR energy : -124.5218683086450397 Iter. 1: Coupled cluster CCSD energy : -124.5169297831340174 Iter. 2: Coupled cluster CCSD energy : -124.5251323847149933 Iter. 3: Coupled cluster CCSD energy : -124.5266292385428386 Iter. 4: Coupled cluster CCSD energy : -124.5261627358460998 Iter. 5: Coupled cluster CCSD energy : -124.5262156809374687 Iter. 6: Coupled cluster CCSD energy : -124.5261985321858162 Iter. 7: Coupled cluster CCSD energy : -124.5261972028662001 Iter. 8: Coupled cluster CCSD energy : -124.5261972556741625 Iter. 9: Coupled cluster CCSD energy : -124.5261974143783021 Iter. 10: Coupled cluster CCSD energy : -124.5261973061182346 Iter. 11: Coupled cluster CCSD energy : -124.5261973349025055 Iter. 12: Coupled cluster CCSD energy : -124.5261973321686924 CCSD energy converged to within 0.10D-07 is -124.526197332169 Final 2-norm of the CC vector function: 2.99963641D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1656292963 Total RSTAR energy: -124.5218683086 Total CCSD energy: -124.5261973322 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59270 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector 3 5.25503539D-01 5.97741197D-04 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.32833451 2 0.35873891 3 0.52550354 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 5.977412D-04 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3283355275 8.9344641890 2 0.3587479757 9.7620290004 3 0.4987658685 13.5721096788 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.197861804651751 @@ 1 2 -124.167449356500953 @@ 1 3 -124.027431463661415 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3128 % Double Excitation Contribution : 4.6872 % ||T1||/||T2|| : 4.5094 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.920906 | | 1 1 | 2 3 | 112 | | 0.272993 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.091416 | | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.069949 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | 0.063817 | | 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | 0.047011 | | 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.044574 | | 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.044574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.195257 Printed all double excitations greater than 0.043300 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9529 % Double Excitation Contribution : 6.0471 % ||T1||/||T2|| : 3.9417 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | -0.288567 | | 1 1 | 2 3 | 112 | | 0.912558 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.095536 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.074300 | | 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | 0.053993 | | 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | 0.055559 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.075655 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.075655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.193859 Printed all double excitations greater than 0.049182 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.4077 % Double Excitation Contribution : 68.5923 % ||T1||/||T2|| : 0.6767 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.150361 | | 1 1 | 3 3 | 113 | | -0.444297 | | 2 2 | 1 1 | 166 | | 0.163804 | | 3 3 | 1 1 | 197 | | 0.163804 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | 0.369476 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.417683 | | 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | 0.369476 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.417683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9464 Printed all single excitations greater than 0.112085 Printed all double excitations greater than 0.165641 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118313 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2963105561 8.0630203867 2 0.3332417748 9.0679699686 3 0.4462212958 12.1422991239 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.229886776100045 @@ 1 2 -124.192955557378056 @@ 1 3 -124.079976036324709 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0511 % Double Excitation Contribution (+/-): 0.1521 % / 0.7968 % ||T1||/||T2|| : 10.2167 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.939009 | | 1 1 | 3 3 | 113 | | 0.255395 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.025282 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.025973 | | 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | 0.022319 | | 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | 0.021775 | | 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | 0.026298 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.019880 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.019880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.199049 Printed all double excitations greater than 0.019483 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1512 % Double Excitation Contribution (+/-): 0.0770 % / 0.7718 % ||T1||/||T2|| : 10.8083 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.965365 | | 1 1 | 6 3 | 116 | | 0.208775 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.037016 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.026576 | | 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | 0.020925 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.021503 | | 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | 0.020852 | | 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | 0.020926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.199149 Printed all double excitations greater than 0.018426 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2268 % Double Excitation Contribution (+/-): 0.6966 % / 1.0766 % ||T1||/||T2|| : 7.4428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | -0.592004 | | 2 2 | 2 1 | 167 | | -0.328965 | | 3 3 | 1 1 | 197 | | -0.592004 | | 3 3 | 2 1 | 198 | | -0.328965 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | 0.031499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.198219 Printed all double excitations greater than 0.026632 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2428090315 6.6071698463 2 0.3870882962 10.5332083518 3 0.5659339433 15.3998459687 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.283388300649293 @@ 2 2 -124.139109035941701 @@ 2 3 -123.960263388865698 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8233 % Double Excitation Contribution : 5.1767 % ||T1||/||T2|| : 4.2799 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.897326 | | 2 1 | 2 3 | 64 | | 0.350088 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.076855 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.080113 | | 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.050222 | | 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | 0.049744 | | 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | -0.050222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.194755 Printed all double excitations greater than 0.045505 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5019 % Double Excitation Contribution : 6.4981 % ||T1||/||T2|| : 3.7933 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | -0.352853 | | 2 1 | 2 3 | 64 | | 0.874453 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.110836 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.127472 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.075092 | | 1 1 2 1 | 53 33 1 2 | 146 88 | 14414 | -0.052710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.193393 Printed all double excitations greater than 0.050983 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.1824 % Double Excitation Contribution : 29.8176 % ||T1||/||T2|| : 1.5342 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 94 | | 0.440810 | | 2 1 | 3 3 | 65 | | 0.673906 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.274341 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.232028 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.129176 | | 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | 0.221115 | | 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | 0.186606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9370 Printed all single excitations greater than 0.167550 Printed all double excitations greater than 0.109211 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1394227758 3.7938867197 2 0.3749464022 10.2028106096 3 0.5590246180 15.2118336626 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.386774556377233 @@ 2 2 -124.151250929924331 @@ 2 3 -123.967172714190880 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4913 % Double Excitation Contribution (+/-): 0.0685 % / 0.4403 % ||T1||/||T2|| : 13.9847 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.832604 | | 2 1 | 2 3 | 64 | | 0.531828 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.023843 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.016342 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.015699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.199491 Printed all double excitations greater than 0.014265 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8355 % Double Excitation Contribution (+/-): 0.1146 % / 1.0499 % ||T1||/||T2|| : 9.2126 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | -0.538100 | | 2 1 | 2 3 | 64 | | 0.813355 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.021775 | | 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.021714 | | 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | 0.023615 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.046685 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.025540 | | 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | 0.030520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198832 Printed all double excitations greater than 0.021583 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1337 % Double Excitation Contribution (+/-): 0.4716 % / 1.3947 % ||T1||/||T2|| : 7.2513 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 94 | | -0.294866 | | 2 1 | 1 2 | 32 | | -0.735407 | | 2 1 | 2 2 | 33 | | -0.415303 | | 2 1 | 3 3 | 65 | | 0.366904 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | -0.007299 | | 2 1 1 1 | 12 44 2 1 | 43 44 | (-) 7095 | 0.011112 | | 2 1 1 1 | 15 44 2 1 | 46 44 | (-) 7098 | 0.006503 | | 2 1 1 1 | 17 44 2 1 | 48 44 | (-) 7100 | -0.020413 | | 2 1 1 1 | 20 44 2 1 | 51 44 | (-) 7103 | 0.006384 | | 2 1 1 1 | 25 44 2 1 | 56 44 | (-) 7108 | -0.009262 | | 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.018315 | | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.022010 | | 2 1 1 1 | 19 45 1 1 | 19 45 | (+) 7235 | 0.011393 | | 2 1 1 1 | 19 45 1 1 | 19 45 | (-) 7235 | -0.013554 | | 2 1 1 1 | 20 45 1 1 | 20 45 | (+) 7236 | -0.012186 | | 2 1 1 1 | 20 45 1 1 | 20 45 | (-) 7236 | 0.015192 | | 2 1 1 1 | 22 45 1 1 | 22 45 | (+) 7238 | 0.009668 | | 2 1 1 1 | 22 45 1 1 | 22 45 | (-) 7238 | -0.011021 | | 2 1 1 1 | 23 45 1 1 | 23 45 | (+) 7239 | 0.007799 | | 2 1 1 1 | 23 45 1 1 | 23 45 | (-) 7239 | -0.010209 | | 2 1 1 1 | 29 45 1 1 | 29 45 | (-) 7245 | -0.006080 | | 2 1 1 1 | 2 46 1 1 | 2 46 | (-) 7382 | -0.007915 | | 2 1 1 1 | 19 46 2 1 | 50 46 | (-) 7430 | -0.013752 | | 2 1 1 1 | 20 46 2 1 | 51 46 | (-) 7431 | -0.010604 | | 2 1 1 1 | 21 46 2 1 | 52 46 | (-) 7432 | 0.008529 | | 2 1 1 1 | 23 46 2 1 | 54 46 | (-) 7434 | -0.005724 | | 2 1 1 1 | 24 46 2 1 | 55 46 | (-) 7435 | -0.007115 | | 2 1 1 1 | 19 46 3 1 | 81 46 | (+) 7461 | 0.010341 | | 2 1 1 1 | 19 46 3 1 | 81 46 | (-) 7461 | -0.012768 | | 2 1 1 1 | 20 46 3 1 | 82 46 | (+) 7462 | 0.008007 | | 2 1 1 1 | 20 46 3 1 | 82 46 | (-) 7462 | -0.009617 | | 2 1 1 1 | 21 46 3 1 | 83 46 | (+) 7463 | -0.006318 | | 2 1 1 1 | 21 46 3 1 | 83 46 | (-) 7463 | 0.008134 | | 2 1 1 1 | 23 46 3 1 | 85 46 | (-) 7465 | -0.005467 | | 2 1 1 1 | 24 46 3 1 | 86 46 | (-) 7466 | -0.006251 | | 2 1 1 1 | 20 50 1 1 | 20 50 | (-) 8056 | 0.005874 | | 2 1 1 1 | 26 32 1 2 | 26 87 | (+) 14130 | 0.015896 | | 2 1 1 1 | 27 32 1 2 | 27 87 | (+) 14131 | 0.009883 | | 2 1 1 1 | 27 32 1 2 | 27 87 | (-) 14131 | 0.007953 | | 2 1 1 1 | 28 32 1 2 | 28 87 | (+) 14132 | 0.015300 | | 2 1 1 1 | 28 32 1 2 | 28 87 | (-) 14132 | 0.010790 | | 2 1 1 1 | 29 32 1 2 | 29 87 | (+) 14133 | -0.005747 | | 2 1 1 1 | 29 32 1 2 | 29 87 | (-) 14133 | -0.014264 | | 2 1 1 1 | 30 32 1 2 | 30 87 | (+) 14134 | -0.013712 | | 2 1 1 1 | 31 32 1 2 | 31 87 | (+) 14135 | 0.011435 | | 2 1 1 1 | 31 32 1 2 | 31 87 | (-) 14135 | 0.009491 | | 2 1 1 1 | 2 32 2 2 | 33 87 | (+) 14137 | -0.011579 | | 2 1 1 1 | 2 32 2 2 | 33 87 | (-) 14137 | -0.010313 | | 2 1 1 1 | 3 32 2 2 | 34 87 | (-) 14138 | 0.007670 | | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.010188 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.011709 | | 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.009075 | | 2 1 1 1 | 27 33 3 2 | 89 88 | (+) 14357 | 0.016334 | | 2 1 1 1 | 28 33 3 2 | 90 88 | (-) 14358 | 0.008477 | | 2 1 1 1 | 29 33 3 2 | 91 88 | (+) 14359 | 0.011556 | | 2 1 1 1 | 29 33 3 2 | 91 88 | (-) 14359 | 0.006222 | | 2 1 1 1 | 30 33 3 2 | 92 88 | (-) 14360 | -0.010728 | | 2 1 1 1 | 31 33 3 2 | 93 88 | (+) 14361 | -0.011304 | | 2 1 1 1 | 4 34 3 2 | 66 89 | (-) 14498 | -0.006881 | | 2 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.014428 | | 2 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.009002 | | 2 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | 0.010595 | | 2 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | -0.008785 | | 2 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | -0.005607 | | 2 1 1 1 | 18 35 2 2 | 49 90 | (-) 14645 | -0.007442 | | 2 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | -0.008606 | | 2 1 1 1 | 20 36 2 2 | 51 91 | (+) 14811 | 0.005728 | | 2 1 1 1 | 18 20 1 3 | 18 130 | (-) 21174 | -0.006328 | | 2 1 1 1 | 5 20 3 3 | 67 130 | (-) 21223 | 0.006919 | | 2 1 1 1 | 9 20 3 3 | 71 130 | (-) 21227 | 0.007070 | | 2 1 1 1 | 22 27 2 3 | 53 137 | (+) 22357 | 0.006267 | | 1 1 2 1 | 3 44 1 1 | 96 44 | (-) 7148 | 0.012866 | | 1 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | 0.010929 | | 1 1 2 1 | 6 44 1 1 | 99 44 | (-) 7151 | 0.008572 | | 1 1 2 1 | 7 44 1 1 | 100 44 | (-) 7152 | -0.012286 | | 1 1 2 1 | 8 44 1 1 | 101 44 | (-) 7153 | 0.009186 | | 1 1 2 1 | 10 44 1 1 | 103 44 | (-) 7155 | -0.013244 | | 1 1 2 1 | 12 44 1 1 | 105 44 | (-) 7157 | -0.006681 | | 1 1 2 1 | 18 45 1 1 | 111 45 | (-) 7327 | -0.011554 | | 1 1 2 1 | 28 48 1 1 | 121 48 | (-) 7829 | 0.006488 | | 1 1 2 1 | 29 48 1 1 | 122 48 | (-) 7830 | -0.006086 | | 1 1 2 1 | 33 48 1 1 | 126 48 | (-) 7834 | -0.006490 | | 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.005489 | | 1 1 2 1 | 1 33 1 2 | 94 88 | (-) 14362 | 0.009305 | | 1 1 2 1 | 3 33 1 2 | 96 88 | (+) 14364 | -0.008312 | | 1 1 2 1 | 3 33 1 2 | 96 88 | (-) 14364 | -0.006708 | | 1 1 2 1 | 4 33 1 2 | 97 88 | (-) 14365 | 0.007127 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.010080 | | 1 1 2 1 | 5 35 1 2 | 98 90 | (-) 14694 | -0.006510 | | 1 1 2 1 | 6 35 1 2 | 99 90 | (-) 14695 | -0.006233 | | 1 1 2 1 | 28 20 1 3 | 121 130 | (-) 21277 | -0.009823 | | 1 1 2 1 | 30 20 1 3 | 123 130 | (-) 21279 | 0.007957 | | 1 1 2 1 | 32 20 1 3 | 125 130 | (-) 21281 | -0.007532 | | 1 1 2 1 | 36 21 1 3 | 129 131 | (+) 21449 | 0.006459 | | 4 1 3 1 | 6 43 1 1 | 154 43 | (+) 7042 | -0.005940 | | 4 1 3 1 | 6 43 1 1 | 154 43 | (-) 7042 | 0.008202 | | 4 1 3 1 | 11 43 1 1 | 159 43 | (+) 7047 | -0.006070 | | 4 1 3 1 | 12 43 1 1 | 160 43 | (-) 7048 | 0.006867 | | 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | -0.022008 | | 4 1 3 1 | 4 44 1 1 | 152 44 | (-) 7204 | -0.013847 | | 4 1 3 1 | 5 44 1 1 | 153 44 | (+) 7205 | -0.009063 | | 4 1 3 1 | 5 44 1 1 | 153 44 | (-) 7205 | 0.015390 | | 4 1 3 1 | 7 44 1 1 | 155 44 | (+) 7207 | 0.008194 | | 4 1 3 1 | 7 44 1 1 | 155 44 | (-) 7207 | -0.010864 | | 4 1 3 1 | 8 44 1 1 | 156 44 | (+) 7208 | 0.008498 | | 4 1 3 1 | 8 44 1 1 | 156 44 | (-) 7208 | -0.010813 | | 4 1 3 1 | 14 44 1 1 | 162 44 | (-) 7214 | -0.006014 | | 4 1 3 1 | 11 45 1 1 | 159 45 | (-) 7375 | 0.016272 | | 4 1 3 1 | 12 45 1 1 | 160 45 | (-) 7376 | -0.006092 | | 4 1 3 1 | 13 45 1 1 | 161 45 | (-) 7377 | 0.008272 | | 4 1 3 1 | 14 45 1 1 | 162 45 | (-) 7378 | 0.006575 | | 4 1 3 1 | 15 45 1 1 | 163 45 | (-) 7379 | -0.010206 | | 4 1 3 1 | 4 20 1 3 | 152 130 | (+) 21308 | 0.006870 | | 4 1 3 1 | 4 20 1 3 | 152 130 | (-) 21308 | -0.008753 | | 4 1 3 1 | 6 20 1 3 | 154 130 | (-) 21310 | 0.006580 | | 4 1 3 1 | 8 20 1 3 | 156 130 | (-) 21312 | -0.006193 | | 4 3 1 1 | 15 25 3 1 | 47 25 | (-) 39915 | -0.014264 | | 4 3 1 1 | 16 25 3 1 | 48 25 | (-) 39916 | -0.010728 | | 4 3 1 1 | 1 18 1 2 | 1 49 | (-) 42509 | 0.006575 | | 2 3 3 1 | 22 26 1 1 | 101 26 | (-) 40079 | -0.007670 | | 2 3 3 1 | 23 26 1 1 | 102 26 | (-) 40080 | -0.007127 | | 2 3 3 1 | 31 17 1 2 | 110 48 | (+) 42508 | -0.005747 | | 2 3 3 1 | 31 17 1 2 | 110 48 | (-) 42508 | 0.008572 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.014090 | | 4 1 1 3 | 8 10 3 1 | 40 119 | (-) 50248 | -0.010884 | | 2 1 3 3 | 14 11 1 1 | 93 120 | (-) 50411 | -0.007928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.198125 Printed all double excitations greater than 0.005465 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2428090315 6.6071698463 2 0.3870882962 10.5332083518 3 0.5659339433 15.3998459687 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.283388300649293 @@ 3 2 -124.139109035941900 @@ 3 3 -123.960263388865684 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8233 % Double Excitation Contribution : 5.1767 % ||T1||/||T2|| : 4.2799 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.897326 | | 3 1 | 2 3 | 64 | | 0.350088 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.076855 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.080113 | | 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.050222 | | 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | 0.049744 | | 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | -0.050222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.194755 Printed all double excitations greater than 0.045505 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5019 % Double Excitation Contribution : 6.4981 % ||T1||/||T2|| : 3.7933 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | -0.352853 | | 3 1 | 2 3 | 64 | | 0.874453 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.110836 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.127472 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.075092 | | 1 1 3 1 | 37 33 1 2 | 146 88 | 14414 | -0.052710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.193393 Printed all double excitations greater than 0.050983 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.1824 % Double Excitation Contribution : 29.8176 % ||T1||/||T2|| : 1.5342 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 110 | | 0.440810 | | 3 1 | 3 3 | 65 | | 0.673906 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.274341 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.232028 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.129176 | | 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | 0.221115 | | 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | 0.186606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9370 Printed all single excitations greater than 0.167550 Printed all double excitations greater than 0.109211 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1394227758 3.7938867197 2 0.3749464022 10.2028106096 3 0.5590246180 15.2118336626 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.386774556377233 @@ 3 2 -124.151250929924515 @@ 3 3 -123.967172714190880 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4913 % Double Excitation Contribution (+/-): 0.0685 % / 0.4403 % ||T1||/||T2|| : 13.9847 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.832604 | | 3 1 | 2 3 | 64 | | 0.531828 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.023843 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.016342 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.015699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.199491 Printed all double excitations greater than 0.014265 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8355 % Double Excitation Contribution (+/-): 0.1146 % / 1.0499 % ||T1||/||T2|| : 9.2126 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | -0.538100 | | 3 1 | 2 3 | 64 | | 0.813355 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.021775 | | 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.021714 | | 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.023615 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.046685 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.025540 | | 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | 0.030520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198832 Printed all double excitations greater than 0.021583 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1337 % Double Excitation Contribution (+/-): 0.4716 % / 1.3947 % ||T1||/||T2|| : 7.2513 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 110 | | -0.294866 | | 3 1 | 1 2 | 32 | | -0.735407 | | 3 1 | 2 2 | 33 | | -0.415303 | | 3 1 | 3 3 | 65 | | 0.366904 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | -0.007299 | | 3 1 1 1 | 12 44 2 1 | 43 44 | (-) 7095 | 0.011112 | | 3 1 1 1 | 15 44 2 1 | 46 44 | (-) 7098 | 0.006503 | | 3 1 1 1 | 17 44 2 1 | 48 44 | (-) 7100 | -0.020413 | | 3 1 1 1 | 20 44 2 1 | 51 44 | (-) 7103 | 0.006384 | | 3 1 1 1 | 25 44 2 1 | 56 44 | (-) 7108 | -0.009262 | | 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.022008 | | 3 1 1 1 | 19 45 1 1 | 19 45 | (-) 7235 | -0.013847 | | 3 1 1 1 | 20 45 1 1 | 20 45 | (+) 7236 | -0.009063 | | 3 1 1 1 | 20 45 1 1 | 20 45 | (-) 7236 | 0.015390 | | 3 1 1 1 | 22 45 1 1 | 22 45 | (+) 7238 | 0.008194 | | 3 1 1 1 | 22 45 1 1 | 22 45 | (-) 7238 | -0.010864 | | 3 1 1 1 | 23 45 1 1 | 23 45 | (+) 7239 | 0.008498 | | 3 1 1 1 | 23 45 1 1 | 23 45 | (-) 7239 | -0.010813 | | 3 1 1 1 | 29 45 1 1 | 29 45 | (-) 7245 | -0.006014 | | 3 1 1 1 | 2 46 1 1 | 2 46 | (-) 7382 | -0.007915 | | 3 1 1 1 | 19 46 2 1 | 50 46 | (-) 7430 | -0.012768 | | 3 1 1 1 | 20 46 2 1 | 51 46 | (-) 7431 | -0.009617 | | 3 1 1 1 | 21 46 2 1 | 52 46 | (-) 7432 | 0.008134 | | 3 1 1 1 | 23 46 2 1 | 54 46 | (-) 7434 | -0.005467 | | 3 1 1 1 | 24 46 2 1 | 55 46 | (-) 7435 | -0.006251 | | 3 1 1 1 | 19 46 3 1 | 81 46 | (-) 7461 | -0.013752 | | 3 1 1 1 | 20 46 3 1 | 82 46 | (-) 7462 | -0.010604 | | 3 1 1 1 | 21 46 3 1 | 83 46 | (-) 7463 | 0.008529 | | 3 1 1 1 | 23 46 3 1 | 85 46 | (-) 7465 | -0.005724 | | 3 1 1 1 | 24 46 3 1 | 86 46 | (-) 7466 | -0.007115 | | 3 1 1 1 | 20 50 1 1 | 20 50 | (-) 8056 | 0.005874 | | 3 1 1 1 | 26 32 1 2 | 26 87 | (+) 14130 | 0.015896 | | 3 1 1 1 | 27 32 1 2 | 27 87 | (+) 14131 | 0.009883 | | 3 1 1 1 | 27 32 1 2 | 27 87 | (-) 14131 | 0.007953 | | 3 1 1 1 | 28 32 1 2 | 28 87 | (+) 14132 | 0.015300 | | 3 1 1 1 | 28 32 1 2 | 28 87 | (-) 14132 | 0.010790 | | 3 1 1 1 | 29 32 1 2 | 29 87 | (+) 14133 | 0.005747 | | 3 1 1 1 | 29 32 1 2 | 29 87 | (-) 14133 | 0.014264 | | 3 1 1 1 | 30 32 1 2 | 30 87 | (+) 14134 | -0.013712 | | 3 1 1 1 | 31 32 1 2 | 31 87 | (+) 14135 | 0.011435 | | 3 1 1 1 | 31 32 1 2 | 31 87 | (-) 14135 | 0.009491 | | 3 1 1 1 | 2 32 2 2 | 33 87 | (+) 14137 | -0.011579 | | 3 1 1 1 | 2 32 2 2 | 33 87 | (-) 14137 | -0.010313 | | 3 1 1 1 | 3 32 2 2 | 34 87 | (-) 14138 | -0.007670 | | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.010188 | | 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.005489 | | 3 1 1 1 | 27 33 3 2 | 89 88 | (+) 14357 | 0.016334 | | 3 1 1 1 | 28 33 3 2 | 90 88 | (-) 14358 | 0.008477 | | 3 1 1 1 | 29 33 3 2 | 91 88 | (+) 14359 | 0.011556 | | 3 1 1 1 | 29 33 3 2 | 91 88 | (-) 14359 | 0.006222 | | 3 1 1 1 | 30 33 3 2 | 92 88 | (-) 14360 | 0.010728 | | 3 1 1 1 | 31 33 3 2 | 93 88 | (+) 14361 | -0.011304 | | 3 1 1 1 | 4 34 2 2 | 35 89 | (-) 14467 | -0.006881 | | 3 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.014428 | | 3 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.009002 | | 3 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | 0.010595 | | 3 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | -0.008785 | | 3 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | -0.005607 | | 3 1 1 1 | 18 35 2 2 | 49 90 | (-) 14645 | -0.007442 | | 3 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | -0.008606 | | 3 1 1 1 | 20 36 2 2 | 51 91 | (+) 14811 | 0.005728 | | 3 1 1 1 | 11 42 2 3 | 42 152 | (-) 24806 | -0.006328 | | 3 1 1 1 | 29 42 3 3 | 91 152 | (-) 24855 | 0.006919 | | 3 1 1 1 | 12 43 1 3 | 12 153 | (-) 24940 | -0.009823 | | 3 1 1 1 | 14 43 1 3 | 14 153 | (-) 24942 | 0.007957 | | 3 1 1 1 | 16 43 1 3 | 16 153 | (-) 24944 | -0.007532 | | 3 1 1 1 | 15 49 3 3 | 77 159 | (+) 25989 | 0.006267 | | 4 1 2 1 | 3 44 1 1 | 96 44 | (-) 7148 | 0.012866 | | 4 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | 0.010929 | | 4 1 2 1 | 6 44 1 1 | 99 44 | (-) 7151 | -0.008572 | | 4 1 2 1 | 7 44 1 1 | 100 44 | (-) 7152 | -0.012286 | | 4 1 2 1 | 8 44 1 1 | 101 44 | (-) 7153 | 0.009186 | | 4 1 2 1 | 10 44 1 1 | 103 44 | (-) 7155 | -0.013244 | | 4 1 2 1 | 12 44 1 1 | 105 44 | (-) 7157 | -0.006681 | | 4 1 2 1 | 1 33 1 2 | 94 88 | (-) 14362 | 0.009305 | | 4 1 2 1 | 3 33 1 2 | 96 88 | (+) 14364 | -0.008312 | | 4 1 2 1 | 3 33 1 2 | 96 88 | (-) 14364 | -0.006708 | | 4 1 2 1 | 4 33 1 2 | 97 88 | (-) 14365 | -0.007127 | | 4 1 2 1 | 2 42 1 3 | 95 152 | (-) 24859 | 0.007070 | | 1 1 3 1 | 45 43 1 1 | 154 43 | (+) 7042 | -0.005940 | | 1 1 3 1 | 45 43 1 1 | 154 43 | (-) 7042 | 0.008202 | | 1 1 3 1 | 50 43 1 1 | 159 43 | (+) 7047 | -0.006070 | | 1 1 3 1 | 51 43 1 1 | 160 43 | (-) 7048 | 0.006867 | | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.022010 | | 1 1 3 1 | 43 44 1 1 | 152 44 | (-) 7204 | -0.013554 | | 1 1 3 1 | 44 44 1 1 | 153 44 | (-) 7205 | 0.015192 | | 1 1 3 1 | 46 44 1 1 | 155 44 | (-) 7207 | -0.011021 | | 1 1 3 1 | 47 44 1 1 | 156 44 | (-) 7208 | -0.010209 | | 1 1 3 1 | 53 44 1 1 | 162 44 | (-) 7214 | -0.006080 | | 1 1 3 1 | 2 45 1 1 | 111 45 | (-) 7327 | -0.011554 | | 1 1 3 1 | 50 45 1 1 | 159 45 | (-) 7375 | 0.016272 | | 1 1 3 1 | 51 45 1 1 | 160 45 | (-) 7376 | -0.006092 | | 1 1 3 1 | 52 45 1 1 | 161 45 | (-) 7377 | 0.008272 | | 1 1 3 1 | 53 45 1 1 | 162 45 | (-) 7378 | -0.006575 | | 1 1 3 1 | 54 45 1 1 | 163 45 | (-) 7379 | -0.010206 | | 1 1 3 1 | 12 48 1 1 | 121 48 | (-) 7829 | 0.006488 | | 1 1 3 1 | 13 48 1 1 | 122 48 | (-) 7830 | -0.006086 | | 1 1 3 1 | 17 48 1 1 | 126 48 | (-) 7834 | -0.006490 | | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.011709 | | 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | -0.009075 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.010080 | | 1 1 3 1 | 20 35 1 2 | 129 90 | (-) 14725 | -0.006510 | | 1 1 3 1 | 21 35 1 2 | 130 90 | (-) 14726 | -0.006233 | | 1 1 3 1 | 36 42 1 3 | 145 152 | (-) 24909 | -0.008753 | | 1 1 3 1 | 38 42 1 3 | 147 152 | (-) 24911 | 0.006580 | | 1 1 3 1 | 40 42 1 3 | 149 152 | (-) 24913 | -0.006193 | | 1 1 3 1 | 44 43 1 3 | 153 153 | (+) 25081 | 0.006459 | | 4 2 1 1 | 15 25 3 1 | 47 25 | (-) 39915 | -0.014264 | | 4 2 1 1 | 16 25 3 1 | 48 25 | (-) 39916 | -0.010728 | | 4 2 1 1 | 1 18 1 2 | 1 49 | (-) 42509 | 0.006575 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.014090 | | 4 2 1 1 | 16 11 1 3 | 16 73 | (-) 45164 | -0.010884 | | 4 2 1 1 | 6 12 3 3 | 38 74 | (+) 45296 | -0.010341 | | 4 2 1 1 | 7 12 3 3 | 39 74 | (+) 45297 | -0.008007 | | 4 2 1 1 | 8 12 3 3 | 40 74 | (+) 45298 | 0.006318 | | 3 2 2 1 | 21 12 1 3 | 69 74 | (-) 45327 | -0.007928 | | 2 2 3 1 | 22 26 1 1 | 101 26 | (-) 40079 | -0.007670 | | 2 2 3 1 | 23 26 1 1 | 102 26 | (-) 40080 | -0.007127 | | 2 2 3 1 | 31 17 1 2 | 110 48 | (+) 42508 | -0.005747 | | 2 2 3 1 | 31 17 1 2 | 110 48 | (-) 42508 | 0.008572 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.018315 | | 2 2 3 1 | 16 10 1 3 | 95 72 | (+) 45133 | -0.011393 | | 2 2 3 1 | 17 10 1 3 | 96 72 | (+) 45134 | 0.012186 | | 2 2 3 1 | 19 10 1 3 | 98 72 | (+) 45136 | -0.009668 | | 2 2 3 1 | 20 10 1 3 | 99 72 | (+) 45137 | -0.007799 | | 3 1 2 2 | 22 26 1 1 | 70 119 | (+) 50278 | -0.006870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.198125 Printed all double excitations greater than 0.005465 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 51976 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4292473814 11.6804154176 2 0.4773129782 12.9883468373 3 0.4849525298 13.1962296124 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.096949950723442 @@ 4 2 -124.048884354000421 @@ 4 3 -124.041244802353518 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.9496 % Double Excitation Contribution : 64.0504 % ||T1||/||T2|| : 0.7492 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.224368 | | 2 3 | 2 1 | 81 | | -0.125991 | | 3 2 | 1 1 | 49 | | -0.224368 | | 3 2 | 2 1 | 50 | | -0.125991 | | 4 1 | 1 3 | 33 | | 0.459632 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.555738 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.358249 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.358249 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.186976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.119916 Printed all double excitations greater than 0.160063 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8501 % Double Excitation Contribution : 6.1499 % ||T1||/||T2|| : 3.9065 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.594488 | | 2 3 | 2 1 | 81 | | -0.317451 | | 3 2 | 1 1 | 49 | | 0.594488 | | 3 2 | 2 1 | 50 | | 0.317451 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.021323 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.021323 | | 4 2 2 1 | 15 1 1 1 | 108 1 | 108 | -0.010580 | | 4 2 2 1 | 4 1 1 3 | 97 63 | 10265 | -0.024706 | | 4 2 2 1 | 9 1 1 3 | 102 63 | 10270 | 0.012903 | | 4 2 2 1 | 4 2 1 3 | 97 64 | 10429 | -0.017970 | | 4 2 2 1 | 9 2 1 3 | 102 64 | 10434 | 0.011563 | | 1 2 3 1 | 43 1 1 1 | 152 1 | 152 | 0.010580 | | 1 2 3 1 | 40 1 1 3 | 149 63 | 10317 | 0.024706 | | 1 2 3 1 | 41 1 1 3 | 150 63 | 10318 | 0.012903 | | 1 2 3 1 | 40 2 1 3 | 149 64 | 10481 | 0.017970 | | 1 2 3 1 | 41 2 1 3 | 150 64 | 10482 | 0.011563 | | 3 1 1 2 | 1 1 3 1 | 63 94 | 15315 | -0.024706 | | 3 1 1 2 | 2 1 3 1 | 64 94 | 15316 | -0.017970 | | 3 1 1 2 | 1 2 3 1 | 63 95 | 15479 | -0.012903 | | 3 1 1 2 | 2 2 3 1 | 64 95 | 15480 | -0.011563 | | 3 1 1 2 | 1 4 1 1 | 1 97 | 15745 | -0.010580 | | 3 1 1 2 | 1 20 3 1 | 63 113 | 18431 | -0.024706 | | 3 1 1 2 | 2 20 3 1 | 64 113 | 18432 | -0.017970 | | 3 1 1 2 | 1 25 3 1 | 63 118 | 19251 | 0.012903 | | 3 1 1 2 | 2 25 3 1 | 64 118 | 19252 | 0.011563 | | 3 1 1 2 | 1 31 1 1 | 1 124 | 20173 | -0.010580 | | 4 1 1 1 | 11 45 1 2 | 11 100 | 37797 | 0.014272 | | 4 1 1 1 | 16 45 1 2 | 16 100 | 37802 | 0.010198 | | 4 1 1 1 | 7 46 1 2 | 7 101 | 37903 | 0.026374 | | 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | 0.010077 | | 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.019519 | | 4 1 1 1 | 10 46 1 2 | 10 101 | 37906 | -0.016858 | | 4 1 1 1 | 11 46 1 2 | 11 101 | 37907 | -0.025783 | | 4 1 1 1 | 12 46 1 2 | 12 101 | 37908 | 0.013948 | | 4 1 1 1 | 14 46 1 2 | 14 101 | 37910 | -0.019818 | | 4 1 1 1 | 14 48 1 2 | 14 103 | 38130 | 0.029795 | | 4 1 1 1 | 16 48 1 2 | 16 103 | 38132 | 0.014209 | | 4 1 1 1 | 1 48 2 2 | 17 103 | 38133 | -0.011847 | | 4 1 1 1 | 2 48 2 2 | 18 103 | 38134 | -0.020251 | | 4 1 1 1 | 5 48 2 2 | 21 103 | 38137 | -0.011260 | | 4 1 1 1 | 12 52 2 2 | 28 107 | 38584 | 0.010873 | | 4 1 1 1 | 1 52 3 2 | 33 107 | 38589 | -0.010243 | | 4 1 1 1 | 8 54 1 3 | 8 164 | 44834 | -0.014272 | | 4 1 1 1 | 13 54 1 3 | 13 164 | 44839 | -0.010198 | | 4 1 1 1 | 4 55 1 3 | 4 165 | 44940 | -0.026374 | | 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | -0.010077 | | 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | -0.019519 | | 4 1 1 1 | 7 55 1 3 | 7 165 | 44943 | -0.016858 | | 4 1 1 1 | 8 55 1 3 | 8 165 | 44944 | 0.025783 | | 4 1 1 1 | 9 55 1 3 | 9 165 | 44945 | -0.013948 | | 4 1 1 1 | 11 55 1 3 | 11 165 | 44947 | 0.019818 | | 3 1 2 1 | 12 13 1 2 | 60 68 | 34326 | -0.016858 | | 3 1 2 1 | 13 13 1 2 | 61 68 | 34327 | -0.011847 | | 3 1 2 1 | 16 45 1 2 | 64 100 | 37850 | 0.015606 | | 3 1 2 1 | 21 45 1 2 | 69 100 | 37855 | -0.026259 | | 3 1 2 1 | 29 45 1 2 | 77 100 | 37863 | -0.011936 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.043853 | | 3 1 2 1 | 15 46 1 2 | 63 101 | 37959 | -0.027415 | | 3 1 2 1 | 16 46 1 2 | 64 101 | 37960 | 0.031454 | | 3 1 2 1 | 18 46 1 2 | 66 101 | 37962 | -0.026990 | | 3 1 2 1 | 19 46 1 2 | 67 101 | 37963 | -0.019419 | | 3 1 2 1 | 23 46 1 2 | 71 101 | 37967 | 0.011140 | | 3 1 2 1 | 24 46 1 2 | 72 101 | 37968 | 0.011277 | | 3 1 2 1 | 28 47 1 2 | 76 102 | 38082 | -0.015711 | | 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | -0.023876 | | 3 1 2 1 | 22 48 1 2 | 70 103 | 38186 | -0.017956 | | 3 1 2 1 | 23 48 1 2 | 71 103 | 38187 | 0.016026 | | 3 1 2 1 | 25 48 1 2 | 73 103 | 38189 | -0.013149 | | 3 1 2 1 | 26 48 1 2 | 74 103 | 38190 | -0.011244 | | 3 1 2 1 | 13 54 1 3 | 61 164 | 44887 | -0.015606 | | 3 1 2 1 | 18 54 1 3 | 66 164 | 44892 | 0.026259 | | 3 1 2 1 | 26 54 1 3 | 74 164 | 44900 | 0.011936 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.043853 | | 3 1 2 1 | 12 55 1 3 | 60 165 | 44996 | 0.026986 | | 3 1 2 1 | 13 55 1 3 | 61 165 | 44997 | -0.026532 | | 3 1 2 1 | 15 55 1 3 | 63 165 | 44999 | 0.020839 | | 3 1 2 1 | 16 55 1 3 | 64 165 | 45000 | 0.016509 | | 2 1 3 1 | 12 13 1 2 | 91 68 | 34357 | 0.016858 | | 2 1 3 1 | 13 13 1 2 | 92 68 | 34358 | 0.011847 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.043853 | | 2 1 3 1 | 15 46 1 2 | 94 101 | 37990 | -0.026986 | | 2 1 3 1 | 16 46 1 2 | 95 101 | 37991 | 0.026532 | | 2 1 3 1 | 18 46 1 2 | 97 101 | 37993 | -0.020839 | | 2 1 3 1 | 19 46 1 2 | 98 101 | 37994 | -0.016509 | | 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | -0.024306 | | 2 1 3 1 | 22 48 1 2 | 101 103 | 38217 | -0.017956 | | 2 1 3 1 | 23 48 1 2 | 102 103 | 38218 | 0.013437 | | 2 1 3 1 | 26 48 1 2 | 105 103 | 38221 | -0.009962 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.043853 | | 2 1 3 1 | 12 55 1 3 | 91 165 | 45027 | 0.027415 | | 2 1 3 1 | 13 55 1 3 | 92 165 | 45028 | -0.031454 | | 2 1 3 1 | 15 55 1 3 | 94 165 | 45030 | 0.026990 | | 2 1 3 1 | 16 55 1 3 | 95 165 | 45031 | 0.019419 | | 2 1 3 1 | 20 55 1 3 | 99 165 | 45035 | -0.011140 | | 2 1 3 1 | 21 55 1 3 | 100 165 | 45036 | -0.011277 | | 4 2 1 2 | 11 2 1 1 | 11 167 | 45167 | -0.029795 | | 4 2 1 2 | 13 2 1 1 | 13 167 | 45169 | -0.014209 | | 4 2 1 2 | 14 2 1 1 | 14 167 | 45170 | -0.011847 | | 4 2 1 2 | 15 2 1 1 | 15 167 | 45171 | 0.020251 | | 4 2 1 2 | 2 2 2 1 | 18 167 | 45174 | 0.011260 | | 4 2 1 2 | 9 6 2 1 | 25 171 | 45621 | -0.010873 | | 4 2 1 2 | 14 6 2 1 | 30 171 | 45626 | 0.010243 | | 3 2 2 2 | 25 1 1 1 | 73 166 | 45119 | 0.015711 | | 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | 0.024306 | | 3 2 2 2 | 19 2 1 1 | 67 167 | 45223 | 0.017956 | | 3 2 2 2 | 20 2 1 1 | 68 167 | 45224 | -0.013437 | | 3 2 2 2 | 23 2 1 1 | 71 167 | 45227 | 0.009962 | | 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | 0.023876 | | 2 2 3 2 | 19 2 1 1 | 98 167 | 45254 | 0.017956 | | 2 2 3 2 | 20 2 1 1 | 99 167 | 45255 | -0.016026 | | 2 2 3 2 | 22 2 1 1 | 101 167 | 45257 | 0.013149 | | 2 2 3 2 | 23 2 1 1 | 102 167 | 45258 | 0.011244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.193753 Printed all double excitations greater than 0.009920 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.0518 % Double Excitation Contribution : 11.9482 % ||T1||/||T2|| : 2.7147 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.527141 | | 2 3 | 2 1 | 81 | | 0.277112 | | 3 2 | 1 1 | 49 | | 0.527141 | | 3 2 | 2 1 | 50 | | 0.277112 | | 4 1 | 1 3 | 33 | | 0.383921 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.182691 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.112290 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.112290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.187672 Printed all double excitations greater than 0.069132 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 103842 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4322266660 11.7614858734 2 0.4614419285 12.5564736057 3 0.4902007869 13.3390419517 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.093970666201145 @@ 4 2 -124.064755403716447 @@ 4 3 -124.035996545292775 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 51.6092 % Double Excitation Contribution (+/-): 0.7217 % / 47.6691 % ||T1||/||T2|| : 1.0327 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.440147 | | 2 3 | 2 1 | 81 | | 0.239475 | | 3 2 | 1 1 | 49 | | -0.440147 | | 3 2 | 2 1 | 50 | | -0.239475 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.470129 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.311825 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.311825 | | 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | 0.171979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.143679 Printed all double excitations greater than 0.139127 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1592 % Double Excitation Contribution (+/-): 0.4488 % / 1.3920 % ||T1||/||T2|| : 7.3023 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.588126 | | 2 3 | 2 1 | 81 | | 0.319661 | | 3 2 | 1 1 | 49 | | 0.588126 | | 3 2 | 2 1 | 50 | | 0.319661 | | 4 1 | 1 3 | 33 | | 0.213474 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 3 1 1 3 | 96 63 | (-) 10264 | -0.006434 | | 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | -0.011656 | | 4 2 2 1 | 9 1 1 3 | 102 63 | (-) 10270 | 0.006065 | | 4 2 2 1 | 2 2 1 3 | 95 64 | (-) 10427 | -0.005551 | | 4 2 2 1 | 4 2 1 3 | 97 64 | (-) 10429 | -0.008345 | | 4 2 2 1 | 6 2 1 3 | 99 64 | (-) 10431 | -0.005588 | | 4 2 2 1 | 9 2 1 3 | 102 64 | (-) 10434 | 0.005460 | | 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | -0.009903 | | 1 2 3 1 | 41 1 1 3 | 150 63 | (-) 10318 | -0.005703 | | 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | -0.007125 | | 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | 0.009903 | | 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | 0.007125 | | 3 1 1 2 | 1 2 3 1 | 63 95 | (-) 15479 | 0.005703 | | 3 1 1 2 | 2 18 3 1 | 64 111 | (-) 18104 | 0.005551 | | 3 1 1 2 | 1 19 3 1 | 63 112 | (-) 18267 | 0.006434 | | 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | -0.011656 | | 3 1 1 2 | 2 20 3 1 | 64 113 | (-) 18432 | -0.008345 | | 3 1 1 2 | 2 22 3 1 | 64 115 | (-) 18760 | 0.005588 | | 3 1 1 2 | 1 25 3 1 | 63 118 | (-) 19251 | 0.006065 | | 3 1 1 2 | 2 25 3 1 | 64 118 | (-) 19252 | 0.005460 | | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.007798 | | 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | 0.006190 | | 4 1 1 1 | 11 45 1 2 | 11 100 | (-) 37797 | -0.007110 | | 4 1 1 1 | 7 46 1 2 | 7 101 | (+) 37903 | 0.012727 | | 4 1 1 1 | 7 46 1 2 | 7 101 | (-) 37903 | -0.013642 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | 0.007743 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.014200 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.009946 | | 4 1 1 1 | 10 46 1 2 | 10 101 | (-) 37906 | 0.007936 | | 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | -0.011756 | | 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | 0.012933 | | 4 1 1 1 | 12 46 1 2 | 12 101 | (+) 37908 | 0.009419 | | 4 1 1 1 | 12 46 1 2 | 12 101 | (-) 37908 | -0.006680 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | -0.011505 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | 0.009893 | | 4 1 1 1 | 14 48 1 2 | 14 103 | (+) 38130 | 0.011885 | | 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | -0.015229 | | 4 1 1 1 | 16 48 1 2 | 16 103 | (+) 38132 | 0.009547 | | 4 1 1 1 | 16 48 1 2 | 16 103 | (-) 38132 | -0.007441 | | 4 1 1 1 | 1 48 2 2 | 17 103 | (-) 38133 | 0.005617 | | 4 1 1 1 | 2 48 2 2 | 18 103 | (+) 38134 | -0.008559 | | 4 1 1 1 | 2 48 2 2 | 18 103 | (-) 38134 | 0.010276 | | 4 1 1 1 | 5 48 2 2 | 21 103 | (+) 38137 | -0.007464 | | 4 1 1 1 | 5 48 2 2 | 21 103 | (-) 38137 | 0.005863 | | 4 1 1 1 | 12 52 2 2 | 28 107 | (-) 38584 | -0.005516 | | 4 1 1 1 | 8 54 1 3 | 8 164 | (-) 44834 | -0.007110 | | 4 1 1 1 | 4 55 1 3 | 4 165 | (+) 44940 | 0.012727 | | 4 1 1 1 | 4 55 1 3 | 4 165 | (-) 44940 | -0.013642 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | 0.007743 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.014200 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | -0.009946 | | 4 1 1 1 | 7 55 1 3 | 7 165 | (-) 44943 | -0.007936 | | 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | -0.011756 | | 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | 0.012933 | | 4 1 1 1 | 9 55 1 3 | 9 165 | (+) 44945 | 0.009419 | | 4 1 1 1 | 9 55 1 3 | 9 165 | (-) 44945 | -0.006680 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | -0.011505 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | 0.009893 | | 3 1 2 1 | 12 13 1 2 | 60 68 | (-) 34326 | -0.005952 | | 3 1 2 1 | 13 13 1 2 | 61 68 | (-) 34327 | -0.006210 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | 0.005540 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | -0.007809 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | -0.010507 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | 0.013200 | | 3 1 2 1 | 29 45 1 2 | 77 100 | (-) 37863 | 0.005968 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.020891 | | 3 1 2 1 | 15 46 1 2 | 63 101 | (-) 37959 | 0.012753 | | 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | -0.015410 | | 3 1 2 1 | 18 46 1 2 | 66 101 | (-) 37962 | 0.013522 | | 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | 0.009679 | | 3 1 2 1 | 23 46 1 2 | 71 101 | (-) 37967 | -0.005603 | | 3 1 2 1 | 24 46 1 2 | 72 101 | (-) 37968 | -0.005739 | | 3 1 2 1 | 28 47 1 2 | 76 102 | (+) 38082 | -0.005758 | | 3 1 2 1 | 28 47 1 2 | 76 102 | (-) 38082 | 0.008096 | | 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.011174 | | 3 1 2 1 | 22 48 1 2 | 70 103 | (-) 38186 | 0.007946 | | 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | -0.007859 | | 3 1 2 1 | 25 48 1 2 | 73 103 | (-) 38189 | 0.006535 | | 3 1 2 1 | 26 48 1 2 | 74 103 | (-) 38190 | 0.005549 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | 0.005540 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | -0.007809 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | -0.010507 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | 0.013200 | | 3 1 2 1 | 26 54 1 3 | 74 164 | (-) 44900 | 0.005968 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.016566 | | 3 1 2 1 | 12 55 1 3 | 60 165 | (-) 44996 | 0.010765 | | 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | -0.012210 | | 3 1 2 1 | 15 55 1 3 | 63 165 | (-) 44999 | 0.009947 | | 3 1 2 1 | 16 55 1 3 | 64 165 | (-) 45000 | 0.007773 | | 2 1 3 1 | 12 13 1 2 | 91 68 | (-) 34357 | -0.005952 | | 2 1 3 1 | 13 13 1 2 | 92 68 | (-) 34358 | -0.006210 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.016566 | | 2 1 3 1 | 15 46 1 2 | 94 101 | (-) 37990 | 0.010765 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | 0.008480 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | -0.012210 | | 2 1 3 1 | 18 46 1 2 | 97 101 | (+) 37993 | -0.007322 | | 2 1 3 1 | 18 46 1 2 | 97 101 | (-) 37993 | 0.009947 | | 2 1 3 1 | 19 46 1 2 | 98 101 | (+) 37994 | -0.006559 | | 2 1 3 1 | 19 46 1 2 | 98 101 | (-) 37994 | 0.007773 | | 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | 0.009369 | | 2 1 3 1 | 22 48 1 2 | 101 103 | (-) 38217 | 0.007792 | | 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | -0.006306 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.020891 | | 2 1 3 1 | 12 55 1 3 | 91 165 | (-) 45027 | 0.012753 | | 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | -0.015410 | | 2 1 3 1 | 15 55 1 3 | 94 165 | (-) 45030 | 0.013522 | | 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | 0.009679 | | 2 1 3 1 | 20 55 1 3 | 99 165 | (-) 45035 | -0.005603 | | 2 1 3 1 | 21 55 1 3 | 100 165 | (-) 45036 | -0.005739 | | 4 2 1 2 | 11 2 1 1 | 11 167 | (+) 45167 | 0.011885 | | 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | -0.015229 | | 4 2 1 2 | 13 2 1 1 | 13 167 | (+) 45169 | 0.009547 | | 4 2 1 2 | 13 2 1 1 | 13 167 | (-) 45169 | -0.007441 | | 4 2 1 2 | 14 2 1 1 | 14 167 | (-) 45170 | -0.005617 | | 4 2 1 2 | 15 2 1 1 | 15 167 | (+) 45171 | -0.008559 | | 4 2 1 2 | 15 2 1 1 | 15 167 | (-) 45171 | 0.010276 | | 4 2 1 2 | 2 2 2 1 | 18 167 | (+) 45174 | -0.007464 | | 4 2 1 2 | 2 2 2 1 | 18 167 | (-) 45174 | 0.005863 | | 4 2 1 2 | 9 6 2 1 | 25 171 | (-) 45621 | -0.005516 | | 3 2 2 2 | 25 1 1 1 | 73 166 | (+) 45119 | -0.005758 | | 3 2 2 2 | 25 1 1 1 | 73 166 | (-) 45119 | 0.008096 | | 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | 0.009369 | | 3 2 2 2 | 19 2 1 1 | 67 167 | (-) 45223 | 0.007792 | | 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | -0.006306 | | 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | -0.008480 | | 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.011174 | | 2 2 3 2 | 19 2 1 1 | 98 167 | (-) 45254 | 0.007946 | | 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | -0.007859 | | 2 2 3 2 | 22 2 1 1 | 101 167 | (-) 45257 | 0.006535 | | 2 2 3 2 | 23 2 1 1 | 102 167 | (-) 45258 | 0.005549 | | 2 2 3 2 | 8 8 1 1 | 87 173 | (+) 45903 | 0.007322 | | 2 2 3 2 | 15 10 1 1 | 94 175 | (+) 46130 | 0.006559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198151 Printed all double excitations greater than 0.005427 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2816 % Double Excitation Contribution (+/-): 0.4596 % / 9.2588 % ||T1||/||T2|| : 3.0479 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.582724 | | 2 3 | 2 1 | 81 | | 0.309521 | | 3 2 | 1 1 | 49 | | -0.582724 | | 3 2 | 2 1 | 50 | | -0.309521 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.192910 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.125300 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.125300 | | 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | -0.066277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.190033 Printed all double excitations greater than 0.062349 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 227 Number of t2 amplitudes : 59043 Total number of amplitudes in ccsd : 59270 Iter. 1: Coupled cluster RSTAR energy : -124.5261973321686924 Iter. 1: Coupled cluster CC3 energy : -124.5392281648580735 Iter. 2: Coupled cluster CC3 energy : -124.5388397129360385 Iter. 3: Coupled cluster CC3 energy : -124.5393489578346760 Iter. 4: Coupled cluster CC3 energy : -124.5395079970886627 Iter. 5: Coupled cluster CC3 energy : -124.5394878152189477 Iter. 6: Coupled cluster CC3 energy : -124.5394869779110394 Iter. 7: Coupled cluster CC3 energy : -124.5394880513337199 Iter. 8: Coupled cluster CC3 energy : -124.5394877010077295 Iter. 9: Coupled cluster CC3 energy : -124.5394876863257423 Iter. 10: Coupled cluster CC3 energy : -124.5394876800696409 CC3 energy converged to within 0.10D-07 is -124.539487680070 Final 2-norm of the CC vector function: 5.79927000D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1656292963 Total RSTAR energy: -124.5261973322 Total CC3 energy: -124.5394876801 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59270 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.498766 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3213771328 8.7451166378 2 0.3551316158 9.6636228424 3 0.4692976670 12.7702391260 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.218110547237146 @@ 1 2 -124.184356064277097 @@ 1 3 -124.070190013054926 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2171 % Double Excitation Contribution : 5.7829 % ||T1||/||T2|| : 4.0364 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.914163 | | 1 1 | 2 3 | 112 | | 0.279320 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.099816 | | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.070874 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | 0.069915 | | 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.057573 | | 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.057573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.194131 Printed all double excitations greater than 0.048095 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7227 % Double Excitation Contribution : 7.2773 % ||T1||/||T2|| : 3.5695 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | -0.276615 | | 1 1 | 2 3 | 112 | | 0.909644 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.099884 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.076425 | | 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | 0.055667 | | 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | 0.056768 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.091063 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.091063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.192585 Printed all double excitations greater than 0.053953 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.7150 % Double Excitation Contribution : 83.2850 % ||T1||/||T2|| : 0.4480 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.167941 | | 1 1 | 3 3 | 113 | | -0.280481 | | 1 1 | 6 3 | 116 | | -0.088221 | | 2 2 | 1 1 | 166 | | 0.123241 | | 3 3 | 1 1 | 197 | | 0.123241 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | 0.412191 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.456061 | | 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | 0.412191 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.456061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9491 Printed all single excitations greater than 0.081768 Printed all double excitations greater than 0.182521 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= 0.469298 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.321519 8.748969 2 0.355205 9.665629 3 0.469618 12.778953 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= 0.469618 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.321518 8.748937 2 0.355205 9.665612 3 0.469615 12.778874 Converged root to diff. 0.000003 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.069872703539744 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2323 % Double Excitation Contribution : 5.7677 % ||T1||/||T2|| : 4.0420 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.914254 | | 1 1 | 2 3 | 112 | | 0.279264 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.099682 | | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.070869 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | 0.069839 | | 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.057407 | | 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.057407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.194147 Printed all double excitations greater than 0.048032 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7372 % Double Excitation Contribution : 7.2628 % ||T1||/||T2|| : 3.5733 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | -0.276786 | | 1 1 | 2 3 | 112 | | 0.909666 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.099812 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.076381 | | 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | 0.055645 | | 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | 0.056748 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.090916 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.090916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.192600 Printed all double excitations greater than 0.053899 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.8153 % Double Excitation Contribution : 83.1847 % ||T1||/||T2|| : 0.4496 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.167874 | | 1 1 | 3 3 | 113 | | -0.281450 | | 1 1 | 6 3 | 116 | | -0.088479 | | 2 2 | 1 1 | 166 | | 0.123927 | | 3 3 | 1 1 | 197 | | 0.123927 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | 0.411825 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.455913 | | 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | 0.411825 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.455913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9491 Printed all single excitations greater than 0.082013 Printed all double excitations greater than 0.182411 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= 0.355205 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.322024 8.762723 2 0.355471 9.672871 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= 0.355471 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.322023 8.762699 2 0.355471 9.672858 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.184016688142563 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2878 % Double Excitation Contribution : 5.7122 % ||T1||/||T2|| : 4.0628 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.914570 | | 1 1 | 2 3 | 112 | | 0.279040 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.099288 | | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.070872 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | 0.069607 | | 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.056739 | | 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.056739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.194204 Printed all double excitations greater than 0.047801 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7892 % Double Excitation Contribution : 7.2108 % ||T1||/||T2|| : 3.5872 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | -0.277386 | | 1 1 | 2 3 | 112 | | 0.909752 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.099599 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.076259 | | 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | 0.055592 | | 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | 0.056695 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.090379 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.090379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.192654 Printed all double excitations greater than 0.053706 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.322023 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.322164 8.766516 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.322164 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.322163 8.766504 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.217324578115509 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3026 % Double Excitation Contribution : 5.6974 % ||T1||/||T2|| : 4.0684 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.914647 | | 1 1 | 2 3 | 112 | | 0.279021 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.099147 | | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.070867 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | 0.069527 | | 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.056580 | | 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.056580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.194219 Printed all double excitations greater than 0.047738 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118313 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.446221 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2906950090 7.9102135791 2 0.3306947873 8.9986629129 3 0.4437151678 12.0741039120 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.248792671023196 @@ 1 2 -124.208792892791578 @@ 1 3 -124.095772512227057 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7908 % Double Excitation Contribution (+/-): 0.2096 % / 0.9997 % ||T1||/||T2|| : 9.0386 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.938821 | | 1 1 | 3 3 | 113 | | 0.247892 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.027456 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.027533 | | 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | 0.023024 | | 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | 0.022229 | | 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | 0.026960 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.025575 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.025575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.198787 Printed all double excitations greater than 0.021993 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9956 % Double Excitation Contribution (+/-): 0.1024 % / 0.9019 % ||T1||/||T2|| : 9.9280 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.963721 | | 1 1 | 6 3 | 116 | | 0.206432 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.038984 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.026759 | | 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | 0.022159 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.021768 | | 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | 0.021163 | | 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | 0.021045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.198993 Printed all double excitations greater than 0.020044 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3161 % Double Excitation Contribution (+/-): 1.1751 % / 1.5089 % ||T1||/||T2|| : 6.0215 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | -0.587232 | | 2 2 | 2 1 | 167 | | -0.329661 | | 3 3 | 1 1 | 197 | | -0.587232 | | 3 3 | 2 1 | 198 | | -0.329661 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | 0.047115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.197298 Printed all double excitations greater than 0.032765 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= 0.443715 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.290702 7.910390 2 0.330698 8.998750 3 0.443718 12.074172 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.095770027077890 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7908 % Double Excitation Contribution (+/-): 0.2096 % / 0.9997 % ||T1||/||T2|| : 9.0387 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.938822 | | 1 1 | 3 3 | 113 | | 0.247891 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.027456 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.027533 | | 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | 0.023024 | | 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | 0.022229 | | 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | 0.026960 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.025575 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.025575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.198787 Printed all double excitations greater than 0.021993 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9956 % Double Excitation Contribution (+/-): 0.1024 % / 0.9019 % ||T1||/||T2|| : 9.9279 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.963723 | | 1 1 | 6 3 | 116 | | 0.206433 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.038985 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.026759 | | 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | 0.022159 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.021768 | | 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | 0.021163 | | 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | 0.021045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.198993 Printed all double excitations greater than 0.020044 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3170 % Double Excitation Contribution (+/-): 1.1745 % / 1.5085 % ||T1||/||T2|| : 6.0225 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | -0.587237 | | 2 2 | 2 1 | 167 | | -0.329664 | | 3 3 | 1 1 | 197 | | -0.587237 | | 3 3 | 2 1 | 198 | | -0.329664 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | 0.047093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.197299 Printed all double excitations greater than 0.032760 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= 0.330698 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291126 7.921949 2 0.330931 9.005088 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= 0.330931 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291126 7.921935 2 0.330931 9.005080 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 -124.208557064118025 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8037 % Double Excitation Contribution (+/-): 0.2067 % / 0.9896 % ||T1||/||T2|| : 9.0878 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.938870 | | 1 1 | 3 3 | 113 | | 0.248237 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.027323 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.027479 | | 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | 0.023012 | | 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | 0.022217 | | 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | 0.026955 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.025288 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.025288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.198800 Printed all double excitations greater than 0.021875 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0025 % Double Excitation Contribution (+/-): 0.1012 % / 0.8963 % ||T1||/||T2|| : 9.9624 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.963855 | | 1 1 | 6 3 | 116 | | 0.206545 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.038890 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.026761 | | 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | 0.022112 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.021737 | | 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | 0.021149 | | 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | 0.021054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.199000 Printed all double excitations greater than 0.019975 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.291126 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291260 7.925578 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.291260 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291259 7.925570 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 -124.248228324317523 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8068 % Double Excitation Contribution (+/-): 0.2060 % / 0.9872 % ||T1||/||T2|| : 9.0998 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.938873 | | 1 1 | 3 3 | 113 | | 0.248290 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.027289 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.027447 | | 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | 0.022995 | | 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | 0.022210 | | 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | 0.026949 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.025232 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.025232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.198803 Printed all double excitations greater than 0.021847 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.565934 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2400314499 6.5315880066 2 0.3829189042 10.4197534247 3 0.5476775855 14.9030652019 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.299456230138105 @@ 2 2 -124.156568775824823 @@ 2 3 -123.991810094581155 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0421 % Double Excitation Contribution : 5.9579 % ||T1||/||T2|| : 3.9730 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.897777 | | 2 1 | 2 3 | 64 | | 0.338799 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.085242 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.084994 | | 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.052178 | | 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | 0.052078 | | 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | -0.052178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.193951 Printed all double excitations greater than 0.048818 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2353 % Double Excitation Contribution : 7.7647 % ||T1||/||T2|| : 3.4466 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | -0.339372 | | 2 1 | 2 3 | 64 | | 0.873054 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.123430 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.139261 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.078658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.192078 Printed all double excitations greater than 0.055730 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 43.2813 % Double Excitation Contribution : 56.7187 % ||T1||/||T2|| : 0.8735 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 94 | | 0.319644 | | 2 1 | 3 3 | 65 | | 0.530404 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.443742 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.266961 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.167503 | | 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | 0.360776 | | 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | 0.207336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9235 Printed all single excitations greater than 0.131577 Printed all double excitations greater than 0.150624 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= 0.547678 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240084 6.533006 2 0.382976 10.421307 3 0.547866 14.908203 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= 0.547866 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240083 6.532993 2 0.382975 10.421293 3 0.547865 14.908153 Converged root to diff. 0.000002 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.991623119743267 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0472 % Double Excitation Contribution : 5.9528 % ||T1||/||T2|| : 3.9748 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.897767 | | 2 1 | 2 3 | 64 | | 0.338889 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.085170 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.084964 | | 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.052165 | | 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | 0.052071 | | 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | -0.052165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.193956 Printed all double excitations greater than 0.048797 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2431 % Double Excitation Contribution : 7.7569 % ||T1||/||T2|| : 3.4484 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | -0.339477 | | 2 1 | 2 3 | 64 | | 0.873053 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.123326 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.139218 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.078647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.192086 Printed all double excitations greater than 0.055703 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 43.4952 % Double Excitation Contribution : 56.5048 % ||T1||/||T2|| : 0.8774 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 94 | | 0.320550 | | 2 1 | 3 3 | 65 | | 0.531701 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.442568 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.266664 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.167417 | | 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | 0.359879 | | 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | 0.207154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9235 Printed all single excitations greater than 0.131902 Printed all double excitations greater than 0.150339 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= 0.382975 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240523 6.544974 2 0.383451 10.434222 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= 0.383451 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240522 6.544946 2 0.383450 10.434193 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 -124.156038136253116 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0978 % Double Excitation Contribution : 5.9022 % ||T1||/||T2|| : 3.9928 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.897733 | | 2 1 | 2 3 | 64 | | 0.339656 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.084626 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.084723 | | 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.052029 | | 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | 0.052008 | | 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | -0.052029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.194008 Printed all double excitations greater than 0.048589 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3296 % Double Excitation Contribution : 7.6704 % ||T1||/||T2|| : 3.4695 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | -0.340423 | | 2 1 | 2 3 | 64 | | 0.873123 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.122409 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.138511 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.078473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.192177 Printed all double excitations greater than 0.055391 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.240522 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240858 6.554089 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.240858 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240858 6.554071 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 -124.298630010044576 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1353 % Double Excitation Contribution : 5.8647 % ||T1||/||T2|| : 4.0064 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.897735 | | 2 1 | 2 3 | 64 | | 0.340157 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.084233 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.084542 | | 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.051930 | | 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | 0.051958 | | 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | -0.051930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.194047 Printed all double excitations greater than 0.048434 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.559025 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1393519608 3.7919597466 2 0.3706847289 10.0868445801 3 0.5482613767 14.9189509682 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.400135719238065 @@ 2 2 -124.168802951125826 @@ 2 3 -123.991226303392523 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3834 % Double Excitation Contribution (+/-): 0.0855 % / 0.5311 % ||T1||/||T2|| : 12.6956 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.835960 | | 2 1 | 2 3 | 64 | | 0.526196 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026618 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.017610 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.017226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.199382 Printed all double excitations greater than 0.015705 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5762 % Double Excitation Contribution (+/-): 0.1618 % / 1.2620 % ||T1||/||T2|| : 8.3209 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | -0.530730 | | 2 1 | 2 3 | 64 | | 0.817007 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | 0.031686 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.050492 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.026022 | | 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | 0.031746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.198571 Printed all double excitations greater than 0.023864 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.1933 % Double Excitation Contribution (+/-): 0.8238 % / 25.9829 % ||T1||/||T2|| : 1.6524 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 94 | | -0.644091 | | 2 1 | 1 2 | 32 | | 0.393996 | | 2 1 | 2 2 | 33 | | 0.241707 | | 2 1 | 3 3 | 65 | | -0.175873 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.343322 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.114656 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.270077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9292 Printed all single excitations greater than 0.171106 Printed all double excitations greater than 0.103550 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= 0.548261 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.139365 3.792306 2 0.370706 10.087417 3 0.548372 14.921961 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= 0.548372 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.139365 3.792302 2 0.370706 10.087411 3 0.548372 14.921961 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 -123.991115699036271 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3835 % Double Excitation Contribution (+/-): 0.0855 % / 0.5310 % ||T1||/||T2|| : 12.6966 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.835946 | | 2 1 | 2 3 | 64 | | 0.526219 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026615 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.017609 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.017225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.199383 Printed all double excitations greater than 0.015704 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5764 % Double Excitation Contribution (+/-): 0.1618 % / 1.2618 % ||T1||/||T2|| : 8.3212 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | -0.530755 | | 2 1 | 2 3 | 64 | | 0.816990 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | 0.031685 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.050483 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.026024 | | 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | 0.031747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.198571 Printed all double excitations greater than 0.023863 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.6714 % Double Excitation Contribution (+/-): 0.8072 % / 25.5214 % ||T1||/||T2|| : 1.6728 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 94 | | -0.640334 | | 2 1 | 1 2 | 32 | | 0.403049 | | 2 1 | 2 2 | 33 | | 0.246900 | | 2 1 | 3 3 | 65 | | -0.176056 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.340234 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.113600 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.267723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9299 Printed all single excitations greater than 0.171664 Printed all double excitations greater than 0.102623 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= 0.370706 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.139635 3.799659 2 0.371250 10.102237 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= 0.371250 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.139634 3.799645 2 0.371250 10.102213 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 -124.168238163853033 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3903 % Double Excitation Contribution (+/-): 0.0845 % / 0.5252 % ||T1||/||T2|| : 12.7680 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.835691 | | 2 1 | 2 3 | 64 | | 0.526650 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026453 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.017559 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.017149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.199389 Printed all double excitations greater than 0.015616 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5974 % Double Excitation Contribution (+/-): 0.1578 % / 1.2447 % ||T1||/||T2|| : 8.3843 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | -0.531438 | | 2 1 | 2 3 | 64 | | 0.816649 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | 0.031051 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.050257 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.025978 | | 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | 0.031694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.198592 Printed all double excitations greater than 0.023686 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.139634 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.139932 3.807735 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.139932 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.139931 3.807729 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 -124.399556213384315 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3975 % Double Excitation Contribution (+/-): 0.0834 % / 0.5191 % ||T1||/||T2|| : 12.8445 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.835432 | | 2 1 | 2 3 | 64 | | 0.527092 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026284 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.017504 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.017075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.199397 Printed all double excitations greater than 0.015524 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.565934 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2400314499 6.5315880066 2 0.3829189042 10.4197534247 3 0.5476775855 14.9030652019 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.299456230138105 @@ 3 2 -124.156568775824965 @@ 3 3 -123.991810094581183 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0421 % Double Excitation Contribution : 5.9579 % ||T1||/||T2|| : 3.9730 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.897777 | | 3 1 | 2 3 | 64 | | 0.338799 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.085242 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.084994 | | 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.052178 | | 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | 0.052078 | | 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | -0.052178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.193951 Printed all double excitations greater than 0.048818 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2353 % Double Excitation Contribution : 7.7647 % ||T1||/||T2|| : 3.4466 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | -0.339372 | | 3 1 | 2 3 | 64 | | 0.873054 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.123430 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.139261 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.078658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.192078 Printed all double excitations greater than 0.055730 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 43.2813 % Double Excitation Contribution : 56.7187 % ||T1||/||T2|| : 0.8735 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 110 | | 0.319644 | | 3 1 | 3 3 | 65 | | 0.530404 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.443742 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.266961 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.167503 | | 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | 0.360776 | | 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | 0.207336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9235 Printed all single excitations greater than 0.131577 Printed all double excitations greater than 0.150624 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= 0.547678 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240084 6.533006 2 0.382976 10.421307 3 0.547866 14.908203 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= 0.547866 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240083 6.532993 2 0.382975 10.421293 3 0.547865 14.908153 Converged root to diff. 0.000002 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.991623119743309 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0472 % Double Excitation Contribution : 5.9528 % ||T1||/||T2|| : 3.9748 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.897767 | | 3 1 | 2 3 | 64 | | 0.338889 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.085170 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.084964 | | 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.052165 | | 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | 0.052071 | | 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | -0.052165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.193956 Printed all double excitations greater than 0.048797 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2431 % Double Excitation Contribution : 7.7569 % ||T1||/||T2|| : 3.4484 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | -0.339477 | | 3 1 | 2 3 | 64 | | 0.873053 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.123326 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.139218 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.078647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.192086 Printed all double excitations greater than 0.055703 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 43.4952 % Double Excitation Contribution : 56.5048 % ||T1||/||T2|| : 0.8774 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 110 | | 0.320550 | | 3 1 | 3 3 | 65 | | 0.531701 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.442568 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.266664 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.167417 | | 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | 0.359879 | | 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | 0.207154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9235 Printed all single excitations greater than 0.131902 Printed all double excitations greater than 0.150339 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= 0.382975 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240523 6.544974 2 0.383451 10.434222 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= 0.383451 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240522 6.544946 2 0.383450 10.434193 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 -124.156038136253258 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0978 % Double Excitation Contribution : 5.9022 % ||T1||/||T2|| : 3.9928 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.897733 | | 3 1 | 2 3 | 64 | | 0.339656 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.084626 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.084723 | | 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.052029 | | 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | 0.052008 | | 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | -0.052029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.194008 Printed all double excitations greater than 0.048589 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3296 % Double Excitation Contribution : 7.6704 % ||T1||/||T2|| : 3.4695 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | -0.340423 | | 3 1 | 2 3 | 64 | | 0.873123 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.122409 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.138511 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.078473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.192177 Printed all double excitations greater than 0.055391 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.240522 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240858 6.554089 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.240858 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240858 6.554071 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 -124.298630010044590 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1353 % Double Excitation Contribution : 5.8647 % ||T1||/||T2|| : 4.0064 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.897735 | | 3 1 | 2 3 | 64 | | 0.340157 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.084233 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.084542 | | 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.051930 | | 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | 0.051958 | | 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | -0.051930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.194047 Printed all double excitations greater than 0.048434 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.559025 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1393519608 3.7919597466 2 0.3706847289 10.0868445801 3 0.5482613767 14.9189509682 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.400135719238079 @@ 3 2 -124.168802951125969 @@ 3 3 -123.991226303392551 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3834 % Double Excitation Contribution (+/-): 0.0855 % / 0.5311 % ||T1||/||T2|| : 12.6956 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.835960 | | 3 1 | 2 3 | 64 | | 0.526196 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026618 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.017610 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.017226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.199382 Printed all double excitations greater than 0.015705 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5762 % Double Excitation Contribution (+/-): 0.1618 % / 1.2620 % ||T1||/||T2|| : 8.3209 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | -0.530730 | | 3 1 | 2 3 | 64 | | 0.817007 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.031686 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.050492 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.026022 | | 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | 0.031746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.198571 Printed all double excitations greater than 0.023864 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.1933 % Double Excitation Contribution (+/-): 0.8238 % / 25.9829 % ||T1||/||T2|| : 1.6524 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 110 | | -0.644091 | | 3 1 | 1 2 | 32 | | 0.393996 | | 3 1 | 2 2 | 33 | | 0.241707 | | 3 1 | 3 3 | 65 | | -0.175873 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.343322 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.114656 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.270077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9292 Printed all single excitations greater than 0.171106 Printed all double excitations greater than 0.103550 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= 0.548261 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.139365 3.792306 2 0.370706 10.087417 3 0.548372 14.921961 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= 0.548372 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.139365 3.792302 2 0.370706 10.087411 3 0.548372 14.921961 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 -123.991115699036328 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3835 % Double Excitation Contribution (+/-): 0.0855 % / 0.5310 % ||T1||/||T2|| : 12.6966 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.835946 | | 3 1 | 2 3 | 64 | | 0.526219 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026615 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.017609 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.017225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.199383 Printed all double excitations greater than 0.015704 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5764 % Double Excitation Contribution (+/-): 0.1618 % / 1.2618 % ||T1||/||T2|| : 8.3212 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | -0.530755 | | 3 1 | 2 3 | 64 | | 0.816990 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.031685 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.050483 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.026024 | | 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | 0.031747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.198571 Printed all double excitations greater than 0.023863 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.6714 % Double Excitation Contribution (+/-): 0.8072 % / 25.5214 % ||T1||/||T2|| : 1.6728 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 110 | | -0.640334 | | 3 1 | 1 2 | 32 | | 0.403049 | | 3 1 | 2 2 | 33 | | 0.246900 | | 3 1 | 3 3 | 65 | | -0.176056 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.340234 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.113600 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.267723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9299 Printed all single excitations greater than 0.171664 Printed all double excitations greater than 0.102623 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= 0.370706 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.139635 3.799659 2 0.371250 10.102237 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= 0.371250 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.139634 3.799645 2 0.371250 10.102213 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 -124.168238163853175 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3903 % Double Excitation Contribution (+/-): 0.0845 % / 0.5252 % ||T1||/||T2|| : 12.7680 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.835691 | | 3 1 | 2 3 | 64 | | 0.526650 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026453 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.017559 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.017149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.199389 Printed all double excitations greater than 0.015616 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5974 % Double Excitation Contribution (+/-): 0.1578 % / 1.2447 % ||T1||/||T2|| : 8.3843 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | -0.531438 | | 3 1 | 2 3 | 64 | | 0.816649 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.031051 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.050257 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.025978 | | 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | 0.031694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.198592 Printed all double excitations greater than 0.023686 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.139634 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.139932 3.807735 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.139932 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.139931 3.807729 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 -124.399556213384329 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3975 % Double Excitation Contribution (+/-): 0.0834 % / 0.5191 % ||T1||/||T2|| : 12.8445 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.835432 | | 3 1 | 2 3 | 64 | | 0.527092 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026284 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.017504 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.017075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.199397 Printed all double excitations greater than 0.015524 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 51976 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.484953 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4042638261 11.0005782946 2 0.4714656573 12.8292331419 3 0.4777232823 12.9995117805 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.135223853953320 @@ 4 2 -124.068022022796484 @@ 4 3 -124.061764397778504 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.5109 % Double Excitation Contribution : 76.4891 % ||T1||/||T2|| : 0.5544 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.165975 | | 3 2 | 1 1 | 49 | | -0.165975 | | 4 1 | 1 3 | 33 | | 0.385603 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.614469 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.390204 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.390204 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.201630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.096976 Printed all double excitations greater than 0.174916 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6245 % Double Excitation Contribution : 9.3755 % ||T1||/||T2|| : 3.1090 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.581560 | | 2 3 | 2 1 | 81 | | -0.316901 | | 3 2 | 1 1 | 49 | | 0.581560 | | 3 2 | 2 1 | 50 | | 0.316901 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.019547 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.019547 | | 4 2 2 1 | 4 1 1 3 | 97 63 | 10265 | -0.031389 | | 4 2 2 1 | 9 1 1 3 | 102 63 | 10270 | 0.015034 | | 4 2 2 1 | 4 2 1 3 | 97 64 | 10429 | -0.022518 | | 4 2 2 1 | 9 2 1 3 | 102 64 | 10434 | 0.013163 | | 1 2 3 1 | 40 1 1 3 | 149 63 | 10317 | 0.031389 | | 1 2 3 1 | 41 1 1 3 | 150 63 | 10318 | 0.015034 | | 1 2 3 1 | 40 2 1 3 | 149 64 | 10481 | 0.022518 | | 1 2 3 1 | 41 2 1 3 | 150 64 | 10482 | 0.013163 | | 3 1 1 2 | 1 1 3 1 | 63 94 | 15315 | -0.031389 | | 3 1 1 2 | 2 1 3 1 | 64 94 | 15316 | -0.022518 | | 3 1 1 2 | 1 2 3 1 | 63 95 | 15479 | -0.015034 | | 3 1 1 2 | 2 2 3 1 | 64 95 | 15480 | -0.013163 | | 3 1 1 2 | 1 20 3 1 | 63 113 | 18431 | -0.031389 | | 3 1 1 2 | 2 20 3 1 | 64 113 | 18432 | -0.022518 | | 3 1 1 2 | 1 25 3 1 | 63 118 | 19251 | 0.015034 | | 3 1 1 2 | 2 25 3 1 | 64 118 | 19252 | 0.013163 | | 4 1 1 1 | 11 45 1 2 | 11 100 | 37797 | 0.015532 | | 4 1 1 1 | 7 46 1 2 | 7 101 | 37903 | 0.039895 | | 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | 0.014330 | | 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.026180 | | 4 1 1 1 | 10 46 1 2 | 10 101 | 37906 | -0.021810 | | 4 1 1 1 | 11 46 1 2 | 11 101 | 37907 | -0.032316 | | 4 1 1 1 | 12 46 1 2 | 12 101 | 37908 | 0.017263 | | 4 1 1 1 | 14 46 1 2 | 14 101 | 37910 | -0.023145 | | 4 1 1 1 | 14 48 1 2 | 14 103 | 38130 | 0.042994 | | 4 1 1 1 | 16 48 1 2 | 16 103 | 38132 | 0.019225 | | 4 1 1 1 | 1 48 2 2 | 17 103 | 38133 | -0.015351 | | 4 1 1 1 | 2 48 2 2 | 18 103 | 38134 | -0.025577 | | 4 1 1 1 | 5 48 2 2 | 21 103 | 38137 | -0.013696 | | 4 1 1 1 | 12 52 2 2 | 28 107 | 38584 | 0.014905 | | 4 1 1 1 | 8 54 1 3 | 8 164 | 44834 | -0.015532 | | 4 1 1 1 | 4 55 1 3 | 4 165 | 44940 | -0.039895 | | 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | -0.014330 | | 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | -0.026180 | | 4 1 1 1 | 7 55 1 3 | 7 165 | 44943 | -0.021810 | | 4 1 1 1 | 8 55 1 3 | 8 165 | 44944 | 0.032316 | | 4 1 1 1 | 9 55 1 3 | 9 165 | 44945 | -0.017263 | | 4 1 1 1 | 11 55 1 3 | 11 165 | 44947 | 0.023145 | | 3 1 2 1 | 12 13 1 2 | 60 68 | 34326 | -0.021810 | | 3 1 2 1 | 13 13 1 2 | 61 68 | 34327 | -0.015351 | | 3 1 2 1 | 16 45 1 2 | 64 100 | 37850 | 0.019572 | | 3 1 2 1 | 21 45 1 2 | 69 100 | 37855 | -0.030046 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.060946 | | 3 1 2 1 | 15 46 1 2 | 63 101 | 37959 | -0.038109 | | 3 1 2 1 | 16 46 1 2 | 64 101 | 37960 | 0.037361 | | 3 1 2 1 | 18 46 1 2 | 66 101 | 37962 | -0.030793 | | 3 1 2 1 | 19 46 1 2 | 67 101 | 37963 | -0.020807 | | 3 1 2 1 | 28 47 1 2 | 76 102 | 38082 | -0.018419 | | 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | -0.034160 | | 3 1 2 1 | 22 48 1 2 | 70 103 | 38186 | -0.025142 | | 3 1 2 1 | 23 48 1 2 | 71 103 | 38187 | 0.019506 | | 3 1 2 1 | 25 48 1 2 | 73 103 | 38189 | -0.015406 | | 3 1 2 1 | 26 48 1 2 | 74 103 | 38190 | -0.012413 | | 3 1 2 1 | 13 54 1 3 | 61 164 | 44887 | -0.019572 | | 3 1 2 1 | 18 54 1 3 | 66 164 | 44892 | 0.030046 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.060946 | | 3 1 2 1 | 12 55 1 3 | 60 165 | 44996 | 0.037858 | | 3 1 2 1 | 13 55 1 3 | 61 165 | 44997 | -0.032662 | | 3 1 2 1 | 15 55 1 3 | 63 165 | 44999 | 0.024444 | | 3 1 2 1 | 16 55 1 3 | 64 165 | 45000 | 0.018104 | | 2 1 3 1 | 12 13 1 2 | 91 68 | 34357 | 0.021810 | | 2 1 3 1 | 13 13 1 2 | 92 68 | 34358 | 0.015351 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.060946 | | 2 1 3 1 | 15 46 1 2 | 94 101 | 37990 | -0.037858 | | 2 1 3 1 | 16 46 1 2 | 95 101 | 37991 | 0.032662 | | 2 1 3 1 | 18 46 1 2 | 97 101 | 37993 | -0.024444 | | 2 1 3 1 | 19 46 1 2 | 98 101 | 37994 | -0.018104 | | 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | -0.034410 | | 2 1 3 1 | 22 48 1 2 | 101 103 | 38217 | -0.025142 | | 2 1 3 1 | 23 48 1 2 | 102 103 | 38218 | 0.016903 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.060946 | | 2 1 3 1 | 12 55 1 3 | 91 165 | 45027 | 0.038109 | | 2 1 3 1 | 13 55 1 3 | 92 165 | 45028 | -0.037361 | | 2 1 3 1 | 15 55 1 3 | 94 165 | 45030 | 0.030793 | | 2 1 3 1 | 16 55 1 3 | 95 165 | 45031 | 0.020807 | | 4 2 1 2 | 11 2 1 1 | 11 167 | 45167 | -0.042994 | | 4 2 1 2 | 13 2 1 1 | 13 167 | 45169 | -0.019225 | | 4 2 1 2 | 14 2 1 1 | 14 167 | 45170 | -0.015351 | | 4 2 1 2 | 15 2 1 1 | 15 167 | 45171 | 0.025577 | | 4 2 1 2 | 2 2 2 1 | 18 167 | 45174 | 0.013696 | | 4 2 1 2 | 9 6 2 1 | 25 171 | 45621 | -0.014905 | | 3 2 2 2 | 25 1 1 1 | 73 166 | 45119 | 0.018419 | | 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | 0.034410 | | 3 2 2 2 | 19 2 1 1 | 67 167 | 45223 | 0.025142 | | 3 2 2 2 | 20 2 1 1 | 68 167 | 45224 | -0.016903 | | 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | 0.034160 | | 2 2 3 2 | 19 2 1 1 | 98 167 | 45254 | 0.025142 | | 2 2 3 2 | 20 2 1 1 | 99 167 | 45255 | -0.019506 | | 2 2 3 2 | 22 2 1 1 | 101 167 | 45257 | 0.015406 | | 2 2 3 2 | 23 2 1 1 | 102 167 | 45258 | 0.012413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.190394 Printed all double excitations greater than 0.012248 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.8102 % Double Excitation Contribution : 13.1898 % ||T1||/||T2|| : 2.5655 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.547715 | | 2 3 | 2 1 | 81 | | 0.296043 | | 3 2 | 1 1 | 49 | | 0.547715 | | 3 2 | 2 1 | 50 | | 0.296043 | | 4 1 | 1 3 | 33 | | 0.261185 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.151712 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.090509 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.090509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9396 Printed all single excitations greater than 0.186344 Printed all double excitations greater than 0.072636 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= 0.477723 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.404334 11.002497 2 0.471489 12.829881 3 0.477746 13.000121 Converged root to diff. -0.000022 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -124.061742001522020 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.5234 % Double Excitation Contribution : 76.4766 % ||T1||/||T2|| : 0.5546 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.166058 | | 3 2 | 1 1 | 49 | | -0.166058 | | 4 1 | 1 3 | 33 | | 0.385666 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.614395 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.390186 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.390186 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.201624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.097002 Printed all double excitations greater than 0.174902 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6342 % Double Excitation Contribution : 9.3658 % ||T1||/||T2|| : 3.1108 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.581598 | | 2 3 | 2 1 | 81 | | -0.316910 | | 3 2 | 1 1 | 49 | | 0.581598 | | 3 2 | 2 1 | 50 | | 0.316910 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.019540 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.019540 | | 4 2 2 1 | 4 1 1 3 | 97 63 | 10265 | -0.031374 | | 4 2 2 1 | 9 1 1 3 | 102 63 | 10270 | 0.015031 | | 4 2 2 1 | 4 2 1 3 | 97 64 | 10429 | -0.022508 | | 4 2 2 1 | 9 2 1 3 | 102 64 | 10434 | 0.013159 | | 1 2 3 1 | 40 1 1 3 | 149 63 | 10317 | 0.031374 | | 1 2 3 1 | 41 1 1 3 | 150 63 | 10318 | 0.015031 | | 1 2 3 1 | 40 2 1 3 | 149 64 | 10481 | 0.022508 | | 1 2 3 1 | 41 2 1 3 | 150 64 | 10482 | 0.013159 | | 3 1 1 2 | 1 1 3 1 | 63 94 | 15315 | -0.031374 | | 3 1 1 2 | 2 1 3 1 | 64 94 | 15316 | -0.022508 | | 3 1 1 2 | 1 2 3 1 | 63 95 | 15479 | -0.015031 | | 3 1 1 2 | 2 2 3 1 | 64 95 | 15480 | -0.013159 | | 3 1 1 2 | 1 20 3 1 | 63 113 | 18431 | -0.031374 | | 3 1 1 2 | 2 20 3 1 | 64 113 | 18432 | -0.022508 | | 3 1 1 2 | 1 25 3 1 | 63 118 | 19251 | 0.015031 | | 3 1 1 2 | 2 25 3 1 | 64 118 | 19252 | 0.013159 | | 4 1 1 1 | 11 45 1 2 | 11 100 | 37797 | 0.015528 | | 4 1 1 1 | 7 46 1 2 | 7 101 | 37903 | 0.039879 | | 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | 0.014322 | | 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.026167 | | 4 1 1 1 | 10 46 1 2 | 10 101 | 37906 | -0.021802 | | 4 1 1 1 | 11 46 1 2 | 11 101 | 37907 | -0.032305 | | 4 1 1 1 | 12 46 1 2 | 12 101 | 37908 | 0.017256 | | 4 1 1 1 | 14 46 1 2 | 14 101 | 37910 | -0.023138 | | 4 1 1 1 | 14 48 1 2 | 14 103 | 38130 | 0.042976 | | 4 1 1 1 | 16 48 1 2 | 16 103 | 38132 | 0.019217 | | 4 1 1 1 | 1 48 2 2 | 17 103 | 38133 | -0.015346 | | 4 1 1 1 | 2 48 2 2 | 18 103 | 38134 | -0.025568 | | 4 1 1 1 | 5 48 2 2 | 21 103 | 38137 | -0.013690 | | 4 1 1 1 | 12 52 2 2 | 28 107 | 38584 | 0.014900 | | 4 1 1 1 | 8 54 1 3 | 8 164 | 44834 | -0.015528 | | 4 1 1 1 | 4 55 1 3 | 4 165 | 44940 | -0.039879 | | 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | -0.014322 | | 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | -0.026167 | | 4 1 1 1 | 7 55 1 3 | 7 165 | 44943 | -0.021802 | | 4 1 1 1 | 8 55 1 3 | 8 165 | 44944 | 0.032305 | | 4 1 1 1 | 9 55 1 3 | 9 165 | 44945 | -0.017256 | | 4 1 1 1 | 11 55 1 3 | 11 165 | 44947 | 0.023138 | | 3 1 2 1 | 12 13 1 2 | 60 68 | 34326 | -0.021802 | | 3 1 2 1 | 13 13 1 2 | 61 68 | 34327 | -0.015346 | | 3 1 2 1 | 16 45 1 2 | 64 100 | 37850 | 0.019557 | | 3 1 2 1 | 21 45 1 2 | 69 100 | 37855 | -0.030031 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.060888 | | 3 1 2 1 | 15 46 1 2 | 63 101 | 37959 | -0.038075 | | 3 1 2 1 | 16 46 1 2 | 64 101 | 37960 | 0.037343 | | 3 1 2 1 | 18 46 1 2 | 66 101 | 37962 | -0.030780 | | 3 1 2 1 | 19 46 1 2 | 67 101 | 37963 | -0.020806 | | 3 1 2 1 | 28 47 1 2 | 76 102 | 38082 | -0.018409 | | 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | -0.034130 | | 3 1 2 1 | 22 48 1 2 | 70 103 | 38186 | -0.025121 | | 3 1 2 1 | 23 48 1 2 | 71 103 | 38187 | 0.019497 | | 3 1 2 1 | 25 48 1 2 | 73 103 | 38189 | -0.015398 | | 3 1 2 1 | 26 48 1 2 | 74 103 | 38190 | -0.012412 | | 3 1 2 1 | 13 54 1 3 | 61 164 | 44887 | -0.019557 | | 3 1 2 1 | 18 54 1 3 | 66 164 | 44892 | 0.030031 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.060888 | | 3 1 2 1 | 12 55 1 3 | 60 165 | 44996 | 0.037824 | | 3 1 2 1 | 13 55 1 3 | 61 165 | 44997 | -0.032644 | | 3 1 2 1 | 15 55 1 3 | 63 165 | 44999 | 0.024433 | | 3 1 2 1 | 16 55 1 3 | 64 165 | 45000 | 0.018102 | | 2 1 3 1 | 12 13 1 2 | 91 68 | 34357 | 0.021802 | | 2 1 3 1 | 13 13 1 2 | 92 68 | 34358 | 0.015346 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.060888 | | 2 1 3 1 | 15 46 1 2 | 94 101 | 37990 | -0.037824 | | 2 1 3 1 | 16 46 1 2 | 95 101 | 37991 | 0.032644 | | 2 1 3 1 | 18 46 1 2 | 97 101 | 37993 | -0.024433 | | 2 1 3 1 | 19 46 1 2 | 98 101 | 37994 | -0.018102 | | 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | -0.034381 | | 2 1 3 1 | 22 48 1 2 | 101 103 | 38217 | -0.025121 | | 2 1 3 1 | 23 48 1 2 | 102 103 | 38218 | 0.016894 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.060888 | | 2 1 3 1 | 12 55 1 3 | 91 165 | 45027 | 0.038075 | | 2 1 3 1 | 13 55 1 3 | 92 165 | 45028 | -0.037343 | | 2 1 3 1 | 15 55 1 3 | 94 165 | 45030 | 0.030780 | | 2 1 3 1 | 16 55 1 3 | 95 165 | 45031 | 0.020806 | | 4 2 1 2 | 11 2 1 1 | 11 167 | 45167 | -0.042976 | | 4 2 1 2 | 13 2 1 1 | 13 167 | 45169 | -0.019217 | | 4 2 1 2 | 14 2 1 1 | 14 167 | 45170 | -0.015346 | | 4 2 1 2 | 15 2 1 1 | 15 167 | 45171 | 0.025568 | | 4 2 1 2 | 2 2 2 1 | 18 167 | 45174 | 0.013690 | | 4 2 1 2 | 9 6 2 1 | 25 171 | 45621 | -0.014900 | | 3 2 2 2 | 25 1 1 1 | 73 166 | 45119 | 0.018409 | | 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | 0.034381 | | 3 2 2 2 | 19 2 1 1 | 67 167 | 45223 | 0.025121 | | 3 2 2 2 | 20 2 1 1 | 68 167 | 45224 | -0.016894 | | 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | 0.034130 | | 2 2 3 2 | 19 2 1 1 | 98 167 | 45254 | 0.025121 | | 2 2 3 2 | 20 2 1 1 | 99 167 | 45255 | -0.019497 | | 2 2 3 2 | 22 2 1 1 | 101 167 | 45257 | 0.015398 | | 2 2 3 2 | 23 2 1 1 | 102 167 | 45258 | 0.012412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.190404 Printed all double excitations greater than 0.012241 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.8151 % Double Excitation Contribution : 13.1849 % ||T1||/||T2|| : 2.5660 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.547720 | | 2 3 | 2 1 | 81 | | 0.296043 | | 3 2 | 1 1 | 49 | | 0.547720 | | 3 2 | 2 1 | 50 | | 0.296043 | | 4 1 | 1 3 | 33 | | 0.261262 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.151780 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.090560 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.090560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9397 Printed all single excitations greater than 0.186349 Printed all double excitations greater than 0.072622 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= 0.471489 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.404394 11.004120 2 0.471506 12.830326 Converged root to diff. -0.000016 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.067981861493649 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.5456 % Double Excitation Contribution : 76.4544 % ||T1||/||T2|| : 0.5549 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.166106 | | 3 2 | 1 1 | 49 | | -0.166106 | | 4 1 | 1 3 | 33 | | 0.385888 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.614271 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.390154 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.390154 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.201634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.097048 Printed all double excitations greater than 0.174876 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6445 % Double Excitation Contribution : 9.3555 % ||T1||/||T2|| : 3.1127 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.581638 | | 2 3 | 2 1 | 81 | | -0.316917 | | 3 2 | 1 1 | 49 | | 0.581638 | | 3 2 | 2 1 | 50 | | 0.316917 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.019533 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.019533 | | 4 2 2 1 | 4 1 1 3 | 97 63 | 10265 | -0.031357 | | 4 2 2 1 | 9 1 1 3 | 102 63 | 10270 | 0.015026 | | 4 2 2 1 | 4 2 1 3 | 97 64 | 10429 | -0.022496 | | 4 2 2 1 | 9 2 1 3 | 102 64 | 10434 | 0.013156 | | 1 2 3 1 | 40 1 1 3 | 149 63 | 10317 | 0.031357 | | 1 2 3 1 | 41 1 1 3 | 150 63 | 10318 | 0.015026 | | 1 2 3 1 | 40 2 1 3 | 149 64 | 10481 | 0.022496 | | 1 2 3 1 | 41 2 1 3 | 150 64 | 10482 | 0.013156 | | 3 1 1 2 | 1 1 3 1 | 63 94 | 15315 | -0.031357 | | 3 1 1 2 | 2 1 3 1 | 64 94 | 15316 | -0.022496 | | 3 1 1 2 | 1 2 3 1 | 63 95 | 15479 | -0.015026 | | 3 1 1 2 | 2 2 3 1 | 64 95 | 15480 | -0.013156 | | 3 1 1 2 | 1 20 3 1 | 63 113 | 18431 | -0.031357 | | 3 1 1 2 | 2 20 3 1 | 64 113 | 18432 | -0.022496 | | 3 1 1 2 | 1 25 3 1 | 63 118 | 19251 | 0.015026 | | 3 1 1 2 | 2 25 3 1 | 64 118 | 19252 | 0.013156 | | 4 1 1 1 | 11 45 1 2 | 11 100 | 37797 | 0.015526 | | 4 1 1 1 | 7 46 1 2 | 7 101 | 37903 | 0.039850 | | 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | 0.014311 | | 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.026149 | | 4 1 1 1 | 10 46 1 2 | 10 101 | 37906 | -0.021790 | | 4 1 1 1 | 11 46 1 2 | 11 101 | 37907 | -0.032291 | | 4 1 1 1 | 12 46 1 2 | 12 101 | 37908 | 0.017248 | | 4 1 1 1 | 14 46 1 2 | 14 101 | 37910 | -0.023130 | | 4 1 1 1 | 14 48 1 2 | 14 103 | 38130 | 0.042948 | | 4 1 1 1 | 16 48 1 2 | 16 103 | 38132 | 0.019205 | | 4 1 1 1 | 1 48 2 2 | 17 103 | 38133 | -0.015339 | | 4 1 1 1 | 2 48 2 2 | 18 103 | 38134 | -0.025557 | | 4 1 1 1 | 5 48 2 2 | 21 103 | 38137 | -0.013685 | | 4 1 1 1 | 12 52 2 2 | 28 107 | 38584 | 0.014892 | | 4 1 1 1 | 8 54 1 3 | 8 164 | 44834 | -0.015526 | | 4 1 1 1 | 4 55 1 3 | 4 165 | 44940 | -0.039850 | | 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | -0.014311 | | 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | -0.026149 | | 4 1 1 1 | 7 55 1 3 | 7 165 | 44943 | -0.021790 | | 4 1 1 1 | 8 55 1 3 | 8 165 | 44944 | 0.032291 | | 4 1 1 1 | 9 55 1 3 | 9 165 | 44945 | -0.017248 | | 4 1 1 1 | 11 55 1 3 | 11 165 | 44947 | 0.023130 | | 3 1 2 1 | 12 13 1 2 | 60 68 | 34326 | -0.021790 | | 3 1 2 1 | 13 13 1 2 | 61 68 | 34327 | -0.015339 | | 3 1 2 1 | 16 45 1 2 | 64 100 | 37850 | 0.019544 | | 3 1 2 1 | 21 45 1 2 | 69 100 | 37855 | -0.030023 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.060826 | | 3 1 2 1 | 15 46 1 2 | 63 101 | 37959 | -0.038039 | | 3 1 2 1 | 16 46 1 2 | 64 101 | 37960 | 0.037326 | | 3 1 2 1 | 18 46 1 2 | 66 101 | 37962 | -0.030771 | | 3 1 2 1 | 19 46 1 2 | 67 101 | 37963 | -0.020803 | | 3 1 2 1 | 28 47 1 2 | 76 102 | 38082 | -0.018403 | | 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | -0.034095 | | 3 1 2 1 | 22 48 1 2 | 70 103 | 38186 | -0.025099 | | 3 1 2 1 | 23 48 1 2 | 71 103 | 38187 | 0.019487 | | 3 1 2 1 | 25 48 1 2 | 73 103 | 38189 | -0.015393 | | 3 1 2 1 | 26 48 1 2 | 74 103 | 38190 | -0.012410 | | 3 1 2 1 | 13 54 1 3 | 61 164 | 44887 | -0.019544 | | 3 1 2 1 | 18 54 1 3 | 66 164 | 44892 | 0.030023 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.060826 | | 3 1 2 1 | 12 55 1 3 | 60 165 | 44996 | 0.037787 | | 3 1 2 1 | 13 55 1 3 | 61 165 | 44997 | -0.032626 | | 3 1 2 1 | 15 55 1 3 | 63 165 | 44999 | 0.024424 | | 3 1 2 1 | 16 55 1 3 | 64 165 | 45000 | 0.018099 | | 2 1 3 1 | 12 13 1 2 | 91 68 | 34357 | 0.021790 | | 2 1 3 1 | 13 13 1 2 | 92 68 | 34358 | 0.015339 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.060826 | | 2 1 3 1 | 15 46 1 2 | 94 101 | 37990 | -0.037787 | | 2 1 3 1 | 16 46 1 2 | 95 101 | 37991 | 0.032626 | | 2 1 3 1 | 18 46 1 2 | 97 101 | 37993 | -0.024424 | | 2 1 3 1 | 19 46 1 2 | 98 101 | 37994 | -0.018099 | | 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | -0.034347 | | 2 1 3 1 | 22 48 1 2 | 101 103 | 38217 | -0.025099 | | 2 1 3 1 | 23 48 1 2 | 102 103 | 38218 | 0.016884 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.060826 | | 2 1 3 1 | 12 55 1 3 | 91 165 | 45027 | 0.038039 | | 2 1 3 1 | 13 55 1 3 | 92 165 | 45028 | -0.037326 | | 2 1 3 1 | 15 55 1 3 | 94 165 | 45030 | 0.030771 | | 2 1 3 1 | 16 55 1 3 | 95 165 | 45031 | 0.020803 | | 4 2 1 2 | 11 2 1 1 | 11 167 | 45167 | -0.042948 | | 4 2 1 2 | 13 2 1 1 | 13 167 | 45169 | -0.019205 | | 4 2 1 2 | 14 2 1 1 | 14 167 | 45170 | -0.015339 | | 4 2 1 2 | 15 2 1 1 | 15 167 | 45171 | 0.025557 | | 4 2 1 2 | 2 2 2 1 | 18 167 | 45174 | 0.013685 | | 4 2 1 2 | 9 6 2 1 | 25 171 | 45621 | -0.014892 | | 3 2 2 2 | 25 1 1 1 | 73 166 | 45119 | 0.018403 | | 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | 0.034347 | | 3 2 2 2 | 19 2 1 1 | 67 167 | 45223 | 0.025099 | | 3 2 2 2 | 20 2 1 1 | 68 167 | 45224 | -0.016884 | | 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | 0.034095 | | 2 2 3 2 | 19 2 1 1 | 98 167 | 45254 | 0.025099 | | 2 2 3 2 | 20 2 1 1 | 99 167 | 45255 | -0.019487 | | 2 2 3 2 | 22 2 1 1 | 101 167 | 45257 | 0.015393 | | 2 2 3 2 | 23 2 1 1 | 102 167 | 45258 | 0.012410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.190415 Printed all double excitations greater than 0.012235 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.404394 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.405024 11.021276 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.405024 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.405019 11.021122 Converged root to diff. 0.000006 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.134468873167975 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.7591 % Double Excitation Contribution : 76.2409 % ||T1||/||T2|| : 0.5582 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.166864 | | 3 2 | 1 1 | 49 | | -0.166864 | | 4 1 | 1 3 | 33 | | 0.387719 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.613154 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.389761 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.389761 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.201606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.097487 Printed all double excitations greater than 0.174632 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 103842 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.490201 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3996434819 10.8748523340 2 0.4573043836 12.4438852839 3 0.4783127176 13.0155511316 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.139844198131129 @@ 4 2 -124.082183296437407 @@ 4 3 -124.061174962452682 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.5601 % Double Excitation Contribution (+/-): 1.2938 % / 73.1462 % ||T1||/||T2|| : 0.5860 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.308959 | | 2 3 | 2 1 | 81 | | 0.170262 | | 3 2 | 1 1 | 49 | | -0.308959 | | 3 2 | 2 1 | 50 | | -0.170262 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.585864 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.385012 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.385012 | | 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | 0.214740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.101114 Printed all double excitations greater than 0.172557 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1783 % Double Excitation Contribution (+/-): 0.6731 % / 2.1486 % ||T1||/||T2|| : 5.8685 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.581438 | | 2 3 | 2 1 | 81 | | 0.320643 | | 3 2 | 1 1 | 49 | | 0.581438 | | 3 2 | 2 1 | 50 | | 0.320643 | | 4 1 | 1 3 | 33 | | 0.225685 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 2 1 1 3 | 95 63 | (-) 10263 | -0.006803 | | 4 2 2 1 | 3 1 1 3 | 96 63 | (-) 10264 | -0.007890 | | 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | -0.014447 | | 4 2 2 1 | 9 1 1 3 | 102 63 | (-) 10270 | 0.006955 | | 4 2 2 1 | 2 2 1 3 | 95 64 | (-) 10427 | -0.007251 | | 4 2 2 1 | 4 2 1 3 | 97 64 | (-) 10429 | -0.010242 | | 4 2 2 1 | 6 2 1 3 | 99 64 | (-) 10431 | -0.006735 | | 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | -0.012397 | | 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | -0.008763 | | 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | 0.012397 | | 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | 0.008763 | | 3 1 1 2 | 1 18 3 1 | 63 111 | (-) 18103 | 0.006803 | | 3 1 1 2 | 2 18 3 1 | 64 111 | (-) 18104 | 0.007251 | | 3 1 1 2 | 1 19 3 1 | 63 112 | (-) 18267 | 0.007890 | | 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | -0.014447 | | 3 1 1 2 | 2 20 3 1 | 64 113 | (-) 18432 | -0.010242 | | 3 1 1 2 | 2 22 3 1 | 64 115 | (-) 18760 | 0.006735 | | 3 1 1 2 | 1 25 3 1 | 63 118 | (-) 19251 | 0.006955 | | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.008643 | | 4 1 1 1 | 11 45 1 2 | 11 100 | (-) 37797 | -0.007766 | | 4 1 1 1 | 7 46 1 2 | 7 101 | (+) 37903 | 0.017486 | | 4 1 1 1 | 7 46 1 2 | 7 101 | (-) 37903 | -0.020281 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | 0.010530 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | -0.006898 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.017918 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.013267 | | 4 1 1 1 | 10 46 1 2 | 10 101 | (-) 37906 | 0.010299 | | 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | -0.014358 | | 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | 0.016200 | | 4 1 1 1 | 12 46 1 2 | 12 101 | (+) 37908 | 0.011612 | | 4 1 1 1 | 12 46 1 2 | 12 101 | (-) 37908 | -0.008381 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | -0.013403 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | 0.011613 | | 4 1 1 1 | 14 48 1 2 | 14 103 | (+) 38130 | 0.016187 | | 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | -0.021718 | | 4 1 1 1 | 16 48 1 2 | 16 103 | (+) 38132 | 0.012031 | | 4 1 1 1 | 16 48 1 2 | 16 103 | (-) 38132 | -0.009947 | | 4 1 1 1 | 1 48 2 2 | 17 103 | (-) 38133 | 0.007286 | | 4 1 1 1 | 2 48 2 2 | 18 103 | (+) 38134 | -0.010531 | | 4 1 1 1 | 2 48 2 2 | 18 103 | (-) 38134 | 0.012929 | | 4 1 1 1 | 5 48 2 2 | 21 103 | (+) 38137 | -0.008849 | | 4 1 1 1 | 5 48 2 2 | 21 103 | (-) 38137 | 0.007106 | | 4 1 1 1 | 12 52 2 2 | 28 107 | (-) 38584 | -0.007475 | | 4 1 1 1 | 8 54 1 3 | 8 164 | (-) 44834 | -0.007766 | | 4 1 1 1 | 4 55 1 3 | 4 165 | (+) 44940 | 0.017486 | | 4 1 1 1 | 4 55 1 3 | 4 165 | (-) 44940 | -0.020281 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | 0.010530 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | -0.006898 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.017918 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | -0.013267 | | 4 1 1 1 | 7 55 1 3 | 7 165 | (-) 44943 | -0.010299 | | 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | -0.014358 | | 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | 0.016200 | | 4 1 1 1 | 9 55 1 3 | 9 165 | (+) 44945 | 0.011612 | | 4 1 1 1 | 9 55 1 3 | 9 165 | (-) 44945 | -0.008381 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | -0.013403 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | 0.011613 | | 3 1 2 1 | 12 13 1 2 | 60 68 | (-) 34326 | -0.007610 | | 3 1 2 1 | 13 13 1 2 | 61 68 | (-) 34327 | -0.007901 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | 0.007387 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | -0.009814 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | -0.012364 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | 0.015167 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.029506 | | 3 1 2 1 | 15 46 1 2 | 63 101 | (-) 37959 | 0.018058 | | 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | -0.018583 | | 3 1 2 1 | 18 46 1 2 | 66 101 | (-) 37962 | 0.015570 | | 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | 0.010513 | | 3 1 2 1 | 28 47 1 2 | 76 102 | (+) 38082 | -0.006940 | | 3 1 2 1 | 28 47 1 2 | 76 102 | (-) 38082 | 0.009460 | | 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.016279 | | 3 1 2 1 | 22 48 1 2 | 70 103 | (-) 38186 | 0.011442 | | 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | -0.009705 | | 3 1 2 1 | 25 48 1 2 | 73 103 | (-) 38189 | 0.007713 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | 0.007387 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | -0.009814 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | -0.012364 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | 0.015167 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.024655 | | 3 1 2 1 | 12 55 1 3 | 60 165 | (-) 44996 | 0.015937 | | 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | -0.015163 | | 3 1 2 1 | 15 55 1 3 | 63 165 | (-) 44999 | 0.011706 | | 3 1 2 1 | 16 55 1 3 | 64 165 | (-) 45000 | 0.008566 | | 2 1 3 1 | 12 13 1 2 | 91 68 | (-) 34357 | -0.007610 | | 2 1 3 1 | 13 13 1 2 | 92 68 | (-) 34358 | -0.007901 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.024655 | | 2 1 3 1 | 15 46 1 2 | 94 101 | (-) 37990 | 0.015937 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | 0.011334 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | -0.015163 | | 2 1 3 1 | 18 46 1 2 | 97 101 | (+) 37993 | -0.008703 | | 2 1 3 1 | 18 46 1 2 | 97 101 | (-) 37993 | 0.011706 | | 2 1 3 1 | 19 46 1 2 | 98 101 | (+) 37994 | -0.007666 | | 2 1 3 1 | 19 46 1 2 | 98 101 | (-) 37994 | 0.008566 | | 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | 0.014221 | | 2 1 3 1 | 22 48 1 2 | 101 103 | (-) 38217 | 0.011433 | | 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | -0.007935 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.029506 | | 2 1 3 1 | 12 55 1 3 | 91 165 | (-) 45027 | 0.018058 | | 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | -0.018583 | | 2 1 3 1 | 15 55 1 3 | 94 165 | (-) 45030 | 0.015570 | | 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | 0.010513 | | 4 2 1 2 | 11 2 1 1 | 11 167 | (+) 45167 | 0.016187 | | 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | -0.021718 | | 4 2 1 2 | 13 2 1 1 | 13 167 | (+) 45169 | 0.012031 | | 4 2 1 2 | 13 2 1 1 | 13 167 | (-) 45169 | -0.009947 | | 4 2 1 2 | 14 2 1 1 | 14 167 | (-) 45170 | -0.007286 | | 4 2 1 2 | 15 2 1 1 | 15 167 | (+) 45171 | -0.010531 | | 4 2 1 2 | 15 2 1 1 | 15 167 | (-) 45171 | 0.012929 | | 4 2 1 2 | 2 2 2 1 | 18 167 | (+) 45174 | -0.008849 | | 4 2 1 2 | 2 2 2 1 | 18 167 | (-) 45174 | 0.007106 | | 4 2 1 2 | 9 6 2 1 | 25 171 | (-) 45621 | -0.007475 | | 3 2 2 2 | 25 1 1 1 | 73 166 | (+) 45119 | -0.006940 | | 3 2 2 2 | 25 1 1 1 | 73 166 | (-) 45119 | 0.009460 | | 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | 0.014221 | | 3 2 2 2 | 19 2 1 1 | 67 167 | (-) 45223 | 0.011433 | | 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | -0.007935 | | 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | -0.011334 | | 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.016279 | | 2 2 3 2 | 19 2 1 1 | 98 167 | (-) 45254 | 0.011442 | | 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | -0.009705 | | 2 2 3 2 | 22 2 1 1 | 101 167 | (-) 45257 | 0.007713 | | 2 2 3 2 | 8 8 1 1 | 87 173 | (+) 45903 | 0.008703 | | 2 2 3 2 | 15 10 1 1 | 94 175 | (+) 46130 | 0.007666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.197158 Printed all double excitations greater than 0.006719 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2174 % Double Excitation Contribution (+/-): 0.7039 % / 5.0787 % ||T1||/||T2|| : 4.0365 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.592756 | | 2 3 | 2 1 | 81 | | 0.321957 | | 3 2 | 1 1 | 49 | | -0.592756 | | 3 2 | 2 1 | 50 | | -0.321957 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.109370 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.069944 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.069944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.194131 Printed all double excitations greater than 0.048094 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= 0.478313 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.399789 10.878811 2 0.457329 12.444558 3 0.478352 13.016633 Converged root to diff. -0.000040 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -124.061135210738783 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.6289 % Double Excitation Contribution (+/-): 1.2911 % / 73.0800 % ||T1||/||T2|| : 0.5870 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.309370 | | 2 3 | 2 1 | 81 | | 0.170498 | | 3 2 | 1 1 | 49 | | -0.309370 | | 3 2 | 2 1 | 50 | | -0.170498 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.585571 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.384869 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.384869 | | 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | 0.214651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.101250 Printed all double excitations greater than 0.172477 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1829 % Double Excitation Contribution (+/-): 0.6721 % / 2.1450 % ||T1||/||T2|| : 5.8735 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.581469 | | 2 3 | 2 1 | 81 | | 0.320644 | | 3 2 | 1 1 | 49 | | 0.581469 | | 3 2 | 2 1 | 50 | | 0.320644 | | 4 1 | 1 3 | 33 | | 0.225649 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 2 1 1 3 | 95 63 | (-) 10263 | -0.006795 | | 4 2 2 1 | 3 1 1 3 | 96 63 | (-) 10264 | -0.007885 | | 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | -0.014438 | | 4 2 2 1 | 9 1 1 3 | 102 63 | (-) 10270 | 0.006952 | | 4 2 2 1 | 2 2 1 3 | 95 64 | (-) 10427 | -0.007244 | | 4 2 2 1 | 4 2 1 3 | 97 64 | (-) 10429 | -0.010235 | | 4 2 2 1 | 6 2 1 3 | 99 64 | (-) 10431 | -0.006732 | | 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | -0.012388 | | 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | -0.008757 | | 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | 0.012388 | | 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | 0.008757 | | 3 1 1 2 | 1 18 3 1 | 63 111 | (-) 18103 | 0.006795 | | 3 1 1 2 | 2 18 3 1 | 64 111 | (-) 18104 | 0.007244 | | 3 1 1 2 | 1 19 3 1 | 63 112 | (-) 18267 | 0.007885 | | 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | -0.014438 | | 3 1 1 2 | 2 20 3 1 | 64 113 | (-) 18432 | -0.010235 | | 3 1 1 2 | 2 22 3 1 | 64 115 | (-) 18760 | 0.006732 | | 3 1 1 2 | 1 25 3 1 | 63 118 | (-) 19251 | 0.006952 | | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.008641 | | 4 1 1 1 | 11 45 1 2 | 11 100 | (-) 37797 | -0.007762 | | 4 1 1 1 | 7 46 1 2 | 7 101 | (+) 37903 | 0.017473 | | 4 1 1 1 | 7 46 1 2 | 7 101 | (-) 37903 | -0.020269 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | 0.010519 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | -0.006893 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.017901 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.013254 | | 4 1 1 1 | 10 46 1 2 | 10 101 | (-) 37906 | 0.010291 | | 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | -0.014350 | | 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | 0.016191 | | 4 1 1 1 | 12 46 1 2 | 12 101 | (+) 37908 | 0.011604 | | 4 1 1 1 | 12 46 1 2 | 12 101 | (-) 37908 | -0.008374 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | -0.013395 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | 0.011606 | | 4 1 1 1 | 14 48 1 2 | 14 103 | (+) 38130 | 0.016177 | | 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | -0.021706 | | 4 1 1 1 | 16 48 1 2 | 16 103 | (+) 38132 | 0.012021 | | 4 1 1 1 | 16 48 1 2 | 16 103 | (-) 38132 | -0.009937 | | 4 1 1 1 | 1 48 2 2 | 17 103 | (-) 38133 | 0.007280 | | 4 1 1 1 | 2 48 2 2 | 18 103 | (+) 38134 | -0.010525 | | 4 1 1 1 | 2 48 2 2 | 18 103 | (-) 38134 | 0.012923 | | 4 1 1 1 | 5 48 2 2 | 21 103 | (+) 38137 | -0.008842 | | 4 1 1 1 | 5 48 2 2 | 21 103 | (-) 38137 | 0.007101 | | 4 1 1 1 | 12 52 2 2 | 28 107 | (-) 38584 | -0.007472 | | 4 1 1 1 | 8 54 1 3 | 8 164 | (-) 44834 | -0.007762 | | 4 1 1 1 | 4 55 1 3 | 4 165 | (+) 44940 | 0.017473 | | 4 1 1 1 | 4 55 1 3 | 4 165 | (-) 44940 | -0.020269 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | 0.010519 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | -0.006893 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.017901 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | -0.013254 | | 4 1 1 1 | 7 55 1 3 | 7 165 | (-) 44943 | -0.010291 | | 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | -0.014350 | | 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | 0.016191 | | 4 1 1 1 | 9 55 1 3 | 9 165 | (+) 44945 | 0.011604 | | 4 1 1 1 | 9 55 1 3 | 9 165 | (-) 44945 | -0.008374 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | -0.013395 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | 0.011606 | | 3 1 2 1 | 12 13 1 2 | 60 68 | (-) 34326 | -0.007603 | | 3 1 2 1 | 13 13 1 2 | 61 68 | (-) 34327 | -0.007896 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | 0.007374 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | -0.009800 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | -0.012352 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | 0.015155 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.029458 | | 3 1 2 1 | 15 46 1 2 | 63 101 | (-) 37959 | 0.018031 | | 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | -0.018568 | | 3 1 2 1 | 18 46 1 2 | 66 101 | (-) 37962 | 0.015560 | | 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | 0.010511 | | 3 1 2 1 | 28 47 1 2 | 76 102 | (+) 38082 | -0.006934 | | 3 1 2 1 | 28 47 1 2 | 76 102 | (-) 38082 | 0.009453 | | 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.016255 | | 3 1 2 1 | 22 48 1 2 | 70 103 | (-) 38186 | 0.011425 | | 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | -0.009698 | | 3 1 2 1 | 25 48 1 2 | 73 103 | (-) 38189 | 0.007709 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | 0.007374 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | -0.009800 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | -0.012352 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | 0.015155 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.024611 | | 3 1 2 1 | 12 55 1 3 | 60 165 | (-) 44996 | 0.015911 | | 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | -0.015150 | | 3 1 2 1 | 15 55 1 3 | 63 165 | (-) 44999 | 0.011698 | | 3 1 2 1 | 16 55 1 3 | 64 165 | (-) 45000 | 0.008565 | | 2 1 3 1 | 12 13 1 2 | 91 68 | (-) 34357 | -0.007603 | | 2 1 3 1 | 13 13 1 2 | 92 68 | (-) 34358 | -0.007896 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.024611 | | 2 1 3 1 | 15 46 1 2 | 94 101 | (-) 37990 | 0.015911 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | 0.011315 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | -0.015150 | | 2 1 3 1 | 18 46 1 2 | 97 101 | (+) 37993 | -0.008693 | | 2 1 3 1 | 18 46 1 2 | 97 101 | (-) 37993 | 0.011698 | | 2 1 3 1 | 19 46 1 2 | 98 101 | (+) 37994 | -0.007659 | | 2 1 3 1 | 19 46 1 2 | 98 101 | (-) 37994 | 0.008565 | | 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | 0.014197 | | 2 1 3 1 | 22 48 1 2 | 101 103 | (-) 38217 | 0.011415 | | 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | -0.007929 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.029458 | | 2 1 3 1 | 12 55 1 3 | 91 165 | (-) 45027 | 0.018031 | | 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | -0.018568 | | 2 1 3 1 | 15 55 1 3 | 94 165 | (-) 45030 | 0.015560 | | 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | 0.010511 | | 4 2 1 2 | 11 2 1 1 | 11 167 | (+) 45167 | 0.016177 | | 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | -0.021706 | | 4 2 1 2 | 13 2 1 1 | 13 167 | (+) 45169 | 0.012021 | | 4 2 1 2 | 13 2 1 1 | 13 167 | (-) 45169 | -0.009937 | | 4 2 1 2 | 14 2 1 1 | 14 167 | (-) 45170 | -0.007280 | | 4 2 1 2 | 15 2 1 1 | 15 167 | (+) 45171 | -0.010525 | | 4 2 1 2 | 15 2 1 1 | 15 167 | (-) 45171 | 0.012923 | | 4 2 1 2 | 2 2 2 1 | 18 167 | (+) 45174 | -0.008842 | | 4 2 1 2 | 2 2 2 1 | 18 167 | (-) 45174 | 0.007101 | | 4 2 1 2 | 9 6 2 1 | 25 171 | (-) 45621 | -0.007472 | | 3 2 2 2 | 25 1 1 1 | 73 166 | (+) 45119 | -0.006934 | | 3 2 2 2 | 25 1 1 1 | 73 166 | (-) 45119 | 0.009453 | | 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | 0.014197 | | 3 2 2 2 | 19 2 1 1 | 67 167 | (-) 45223 | 0.011415 | | 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | -0.007929 | | 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | -0.011315 | | 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.016255 | | 2 2 3 2 | 19 2 1 1 | 98 167 | (-) 45254 | 0.011425 | | 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | -0.009698 | | 2 2 3 2 | 22 2 1 1 | 101 167 | (-) 45257 | 0.007709 | | 2 2 3 2 | 8 8 1 1 | 87 173 | (+) 45903 | 0.008693 | | 2 2 3 2 | 15 10 1 1 | 94 175 | (+) 46130 | 0.007659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.197163 Printed all double excitations greater than 0.006714 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2167 % Double Excitation Contribution (+/-): 0.7027 % / 5.0806 % ||T1||/||T2|| : 4.0362 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.592752 | | 2 3 | 2 1 | 81 | | 0.321963 | | 3 2 | 1 1 | 49 | | -0.592752 | | 3 2 | 2 1 | 50 | | -0.321963 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.109550 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.070061 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.070061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.194131 Printed all double excitations greater than 0.048097 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= 0.457329 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.400038 10.885596 2 0.457364 12.445507 Converged root to diff. -0.000035 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.082123698678188 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.7421 % Double Excitation Contribution (+/-): 1.2847 % / 72.9732 % ||T1||/||T2|| : 0.5888 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.310047 | | 2 3 | 2 1 | 81 | | 0.170887 | | 3 2 | 1 1 | 49 | | -0.310047 | | 3 2 | 2 1 | 50 | | -0.170887 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.585094 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.384641 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.384641 | | 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | 0.214570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.101473 Printed all double excitations greater than 0.172346 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1935 % Double Excitation Contribution (+/-): 0.6699 % / 2.1366 % ||T1||/||T2|| : 5.8849 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.581527 | | 2 3 | 2 1 | 81 | | 0.320643 | | 3 2 | 1 1 | 49 | | 0.581527 | | 3 2 | 2 1 | 50 | | 0.320643 | | 4 1 | 1 3 | 33 | | 0.225549 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 2 1 1 3 | 95 63 | (-) 10263 | -0.006771 | | 4 2 2 1 | 3 1 1 3 | 96 63 | (-) 10264 | -0.007870 | | 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | -0.014411 | | 4 2 2 1 | 9 1 1 3 | 102 63 | (-) 10270 | 0.006945 | | 4 2 2 1 | 2 2 1 3 | 95 64 | (-) 10427 | -0.007225 | | 4 2 2 1 | 4 2 1 3 | 97 64 | (-) 10429 | -0.010218 | | 4 2 2 1 | 6 2 1 3 | 99 64 | (-) 10431 | -0.006722 | | 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | -0.012363 | | 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | -0.008742 | | 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | 0.012363 | | 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | 0.008742 | | 3 1 1 2 | 1 18 3 1 | 63 111 | (-) 18103 | 0.006771 | | 3 1 1 2 | 2 18 3 1 | 64 111 | (-) 18104 | 0.007225 | | 3 1 1 2 | 1 19 3 1 | 63 112 | (-) 18267 | 0.007870 | | 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | -0.014411 | | 3 1 1 2 | 2 20 3 1 | 64 113 | (-) 18432 | -0.010218 | | 3 1 1 2 | 2 22 3 1 | 64 115 | (-) 18760 | 0.006722 | | 3 1 1 2 | 1 25 3 1 | 63 118 | (-) 19251 | 0.006945 | | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.008635 | | 4 1 1 1 | 11 45 1 2 | 11 100 | (-) 37797 | -0.007760 | | 4 1 1 1 | 7 46 1 2 | 7 101 | (+) 37903 | 0.017423 | | 4 1 1 1 | 7 46 1 2 | 7 101 | (-) 37903 | -0.020210 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | 0.010488 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | -0.006876 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.017857 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.013214 | | 4 1 1 1 | 10 46 1 2 | 10 101 | (-) 37906 | 0.010266 | | 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | -0.014326 | | 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | 0.016166 | | 4 1 1 1 | 12 46 1 2 | 12 101 | (+) 37908 | 0.011583 | | 4 1 1 1 | 12 46 1 2 | 12 101 | (-) 37908 | -0.008359 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | -0.013380 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | 0.011592 | | 4 1 1 1 | 14 48 1 2 | 14 103 | (+) 38130 | 0.016136 | | 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | -0.021651 | | 4 1 1 1 | 16 48 1 2 | 16 103 | (+) 38132 | 0.011993 | | 4 1 1 1 | 16 48 1 2 | 16 103 | (-) 38132 | -0.009909 | | 4 1 1 1 | 1 48 2 2 | 17 103 | (-) 38133 | 0.007263 | | 4 1 1 1 | 2 48 2 2 | 18 103 | (+) 38134 | -0.010507 | | 4 1 1 1 | 2 48 2 2 | 18 103 | (-) 38134 | 0.012903 | | 4 1 1 1 | 5 48 2 2 | 21 103 | (+) 38137 | -0.008831 | | 4 1 1 1 | 5 48 2 2 | 21 103 | (-) 38137 | 0.007090 | | 4 1 1 1 | 12 52 2 2 | 28 107 | (-) 38584 | -0.007458 | | 4 1 1 1 | 8 54 1 3 | 8 164 | (-) 44834 | -0.007760 | | 4 1 1 1 | 4 55 1 3 | 4 165 | (+) 44940 | 0.017423 | | 4 1 1 1 | 4 55 1 3 | 4 165 | (-) 44940 | -0.020210 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | 0.010488 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | -0.006876 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.017857 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | -0.013214 | | 4 1 1 1 | 7 55 1 3 | 7 165 | (-) 44943 | -0.010266 | | 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | -0.014326 | | 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | 0.016166 | | 4 1 1 1 | 9 55 1 3 | 9 165 | (+) 44945 | 0.011583 | | 4 1 1 1 | 9 55 1 3 | 9 165 | (-) 44945 | -0.008359 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | -0.013380 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | 0.011592 | | 3 1 2 1 | 12 13 1 2 | 60 68 | (-) 34326 | -0.007584 | | 3 1 2 1 | 13 13 1 2 | 61 68 | (-) 34327 | -0.007878 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | 0.007355 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | -0.009783 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | -0.012341 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | 0.015145 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.029354 | | 3 1 2 1 | 15 46 1 2 | 63 101 | (-) 37959 | 0.017970 | | 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | -0.018538 | | 3 1 2 1 | 18 46 1 2 | 66 101 | (-) 37962 | 0.015547 | | 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | 0.010504 | | 3 1 2 1 | 28 47 1 2 | 76 102 | (+) 38082 | -0.006926 | | 3 1 2 1 | 28 47 1 2 | 76 102 | (-) 38082 | 0.009446 | | 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.016193 | | 3 1 2 1 | 22 48 1 2 | 70 103 | (-) 38186 | 0.011388 | | 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | -0.009681 | | 3 1 2 1 | 25 48 1 2 | 73 103 | (-) 38189 | 0.007702 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | 0.007355 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | -0.009783 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | -0.012341 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | 0.015145 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.024506 | | 3 1 2 1 | 12 55 1 3 | 60 165 | (-) 44996 | 0.015848 | | 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | -0.015122 | | 3 1 2 1 | 15 55 1 3 | 63 165 | (-) 44999 | 0.011686 | | 3 1 2 1 | 16 55 1 3 | 64 165 | (-) 45000 | 0.008559 | | 2 1 3 1 | 12 13 1 2 | 91 68 | (-) 34357 | -0.007584 | | 2 1 3 1 | 13 13 1 2 | 92 68 | (-) 34358 | -0.007878 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.024506 | | 2 1 3 1 | 15 46 1 2 | 94 101 | (-) 37990 | 0.015848 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | 0.011288 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | -0.015122 | | 2 1 3 1 | 18 46 1 2 | 97 101 | (+) 37993 | -0.008684 | | 2 1 3 1 | 18 46 1 2 | 97 101 | (-) 37993 | 0.011686 | | 2 1 3 1 | 19 46 1 2 | 98 101 | (+) 37994 | -0.007654 | | 2 1 3 1 | 19 46 1 2 | 98 101 | (-) 37994 | 0.008559 | | 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | 0.014137 | | 2 1 3 1 | 22 48 1 2 | 101 103 | (-) 38217 | 0.011377 | | 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | -0.007914 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.029354 | | 2 1 3 1 | 12 55 1 3 | 91 165 | (-) 45027 | 0.017970 | | 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | -0.018538 | | 2 1 3 1 | 15 55 1 3 | 94 165 | (-) 45030 | 0.015547 | | 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | 0.010504 | | 4 2 1 2 | 11 2 1 1 | 11 167 | (+) 45167 | 0.016136 | | 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | -0.021651 | | 4 2 1 2 | 13 2 1 1 | 13 167 | (+) 45169 | 0.011993 | | 4 2 1 2 | 13 2 1 1 | 13 167 | (-) 45169 | -0.009909 | | 4 2 1 2 | 14 2 1 1 | 14 167 | (-) 45170 | -0.007263 | | 4 2 1 2 | 15 2 1 1 | 15 167 | (+) 45171 | -0.010507 | | 4 2 1 2 | 15 2 1 1 | 15 167 | (-) 45171 | 0.012903 | | 4 2 1 2 | 2 2 2 1 | 18 167 | (+) 45174 | -0.008831 | | 4 2 1 2 | 2 2 2 1 | 18 167 | (-) 45174 | 0.007090 | | 4 2 1 2 | 9 6 2 1 | 25 171 | (-) 45621 | -0.007458 | | 3 2 2 2 | 25 1 1 1 | 73 166 | (+) 45119 | -0.006926 | | 3 2 2 2 | 25 1 1 1 | 73 166 | (-) 45119 | 0.009446 | | 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | 0.014137 | | 3 2 2 2 | 19 2 1 1 | 67 167 | (-) 45223 | 0.011377 | | 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | -0.007914 | | 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | -0.011288 | | 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.016193 | | 2 2 3 2 | 19 2 1 1 | 98 167 | (-) 45254 | 0.011388 | | 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | -0.009681 | | 2 2 3 2 | 22 2 1 1 | 101 167 | (-) 45257 | 0.007702 | | 2 2 3 2 | 8 8 1 1 | 87 173 | (+) 45903 | 0.008684 | | 2 2 3 2 | 15 10 1 1 | 94 175 | (+) 46130 | 0.007654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.197174 Printed all double excitations greater than 0.006701 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.400038 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.400713 10.903967 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.400713 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.400708 10.903822 Converged root to diff. 0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.138779572318001 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.0688 % Double Excitation Contribution (+/-): 1.2704 % / 72.6608 % ||T1||/||T2|| : 0.5938 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.312000 | | 2 3 | 2 1 | 81 | | 0.171984 | | 3 2 | 1 1 | 49 | | -0.312000 | | 3 2 | 2 1 | 50 | | -0.171984 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.583704 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.383953 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.383953 | | 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | 0.214227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.102115 Printed all double excitations greater than 0.171967 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -124.1656292963 Total MP2 energy: -124.5171234139 Total CC2 energy: -124.5218683086 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3258412 | 8.86659 | 71513.883 | 97.21 | | ^1A1 | 2 | 0.3595262 | 9.78321 | 78906.887 | 97.33 | | ^1A1 | 3 | 0.5084950 | 13.83685 | 111601.762 | 94.20 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2913839 | 7.92896 | 63951.382 | 99.43 | | ^3A1 | 2 | 0.3283654 | 8.93528 | 72067.875 | 99.54 | | ^3A1 | 3 | 0.4426582 | 12.04534 | 97152.240 | 98.32 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2425133 | 6.59912 | 53225.509 | 97.08 | | ^1B1 | 2 | 0.3863898 | 10.51420 | 84802.764 | 96.87 | | ^1B1 | 3 | 0.5647251 | 15.36695 | 123942.838 | 94.16 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1342517 | 3.65317 | 29464.837 | 99.70 | | ^3B1 | 2 | 0.3720423 | 10.12379 | 81653.854 | 99.35 | | ^3B1 | 3 | 0.5495284 | 14.95343 | 120607.551 | 98.01 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2425133 | 6.59912 | 53225.509 | 97.08 | | ^1B2 | 2 | 0.3863898 | 10.51420 | 84802.764 | 96.87 | | ^1B2 | 3 | 0.5647251 | 15.36695 | 123942.838 | 94.16 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1342517 | 3.65317 | 29464.837 | 99.70 | | ^3B2 | 2 | 0.3720423 | 10.12379 | 81653.854 | 99.35 | | ^3B2 | 3 | 0.5495284 | 14.95343 | 120607.551 | 98.01 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4698246 | 12.78458 | 103114.574 | 94.16 | | ^1A2 | 2 | 0.4702857 | 12.79712 | 103215.779 | 93.58 | | ^1A2 | 3 | 0.5090282 | 13.85136 | 111718.771 | 95.56 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4558029 | 12.40303 | 100037.179 | 98.21 | | ^3A2 | 2 | 0.4691798 | 12.76703 | 102973.070 | 97.91 | | ^3A2 | 3 | 0.5025541 | 13.67519 | 110297.878 | 99.39 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1960270803 2 ^1A1 -124.1623420745 3 ^1A1 -124.0133732609 1 ^3A1 -124.2304843684 2 ^3A1 -124.1935029050 3 ^3A1 -124.0792101300 1 ^1B1 -124.2793550457 2 ^1B1 -124.1354784809 3 ^1B1 -123.9571431802 1 ^3B1 -124.3876166317 2 ^3B1 -124.1498259712 3 ^3B1 -123.9723398664 1 ^1B2 -124.2793550457 2 ^1B2 -124.1354784809 3 ^1B2 -123.9571431802 1 ^3B2 -124.3876166317 2 ^3B2 -124.1498259712 3 ^3B2 -123.9723398664 1 ^1A2 -124.0520437373 2 ^1A2 -124.0515826114 3 ^1A2 -124.0128401276 1 ^3A2 -124.0660653783 2 ^3A2 -124.0526884741 3 ^3A2 -124.0193141928 Total SCF energy: -124.1656292963 Total RSTAR energy: -124.5218683086 Total CCSD energy: -124.5261973322 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3283355 | 8.93446 | 72061.318 | 95.31 | | ^1A1 | 2 | 0.3587480 | 9.76203 | 78736.079 | 93.95 | | ^1A1 | 3 | 0.4987659 | 13.57211 | 109466.454 | 31.41 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2963106 | 8.06302 | 65032.649 | 99.05 | | ^3A1 | 2 | 0.3332418 | 9.06797 | 73138.115 | 99.15 | | ^3A1 | 3 | 0.4462213 | 12.14230 | 97934.254 | 98.23 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2428090 | 6.60717 | 53290.422 | 94.82 | | ^1B1 | 2 | 0.3870883 | 10.53321 | 84956.060 | 93.50 | | ^1B1 | 3 | 0.5659339 | 15.39985 | 124208.142 | 70.18 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1394228 | 3.79389 | 30599.762 | 99.49 | | ^3B1 | 2 | 0.3749464 | 10.20281 | 82291.223 | 98.84 | | ^3B1 | 3 | 0.5590246 | 15.21183 | 122691.721 | 98.13 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2428090 | 6.60717 | 53290.422 | 94.82 | | ^1B2 | 2 | 0.3870883 | 10.53321 | 84956.060 | 93.50 | | ^1B2 | 3 | 0.5659339 | 15.39985 | 124208.142 | 70.18 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1394228 | 3.79389 | 30599.762 | 99.49 | | ^3B2 | 2 | 0.3749464 | 10.20281 | 82291.223 | 98.84 | | ^3B2 | 3 | 0.5590246 | 15.21183 | 122691.721 | 98.13 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4292474 | 11.68042 | 94208.910 | 35.95 | | ^1A2 | 2 | 0.4773130 | 12.98835 | 104758.089 | 93.85 | | ^1A2 | 3 | 0.4849525 | 13.19623 | 106434.777 | 88.05 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4322267 | 11.76149 | 94862.787 | 51.61 | | ^3A2 | 2 | 0.4614419 | 12.55647 | 101274.796 | 98.16 | | ^3A2 | 3 | 0.4902008 | 13.33904 | 107586.636 | 90.28 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1978618047 2 ^1A1 -124.1674493565 3 ^1A1 -124.0274314637 1 ^3A1 -124.2298867761 2 ^3A1 -124.1929555574 3 ^3A1 -124.0799760363 1 ^1B1 -124.2833883006 2 ^1B1 -124.1391090359 3 ^1B1 -123.9602633889 1 ^3B1 -124.3867745564 2 ^3B1 -124.1512509299 3 ^3B1 -123.9671727142 1 ^1B2 -124.2833883006 2 ^1B2 -124.1391090359 3 ^1B2 -123.9602633889 1 ^3B2 -124.3867745564 2 ^3B2 -124.1512509299 3 ^3B2 -123.9671727142 1 ^1A2 -124.0969499507 2 ^1A2 -124.0488843540 3 ^1A2 -124.0412448024 1 ^3A2 -124.0939706662 2 ^3A2 -124.0647554037 3 ^3A2 -124.0359965453 Total SCF energy: -124.1656292963 Total RSTAR energy: -124.5261973322 Total CC3 energy: -124.5394876801 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3221631 | 8.76650 | 70706.627 | 94.30 | | ^1A1 | 2 | 0.3554710 | 9.67286 | 78016.864 | 92.79 | | ^1A1 | 3 | 0.4696150 | 12.77887 | 103068.573 | 16.82 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2912594 | 7.92557 | 63924.039 | 98.81 | | ^3A1 | 2 | 0.3309306 | 9.00508 | 72630.874 | 99.00 | | ^3A1 | 3 | 0.4437177 | 12.07417 | 97384.767 | 97.32 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2408577 | 6.55407 | 52862.148 | 94.14 | | ^1B1 | 2 | 0.3834495 | 10.43419 | 84157.447 | 92.33 | | ^1B1 | 3 | 0.5478646 | 14.90815 | 120242.371 | 43.50 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1399315 | 3.80773 | 30711.407 | 99.40 | | ^3B1 | 2 | 0.3712495 | 10.10221 | 81479.850 | 98.60 | | ^3B1 | 3 | 0.5483720 | 14.92196 | 120353.737 | 73.67 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2408577 | 6.55407 | 52862.148 | 94.14 | | ^1B2 | 2 | 0.3834495 | 10.43419 | 84157.447 | 92.33 | | ^1B2 | 3 | 0.5478646 | 14.90815 | 120242.371 | 43.50 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1399315 | 3.80773 | 30711.407 | 99.40 | | ^3B2 | 2 | 0.3712495 | 10.10221 | 81479.850 | 98.60 | | ^3B2 | 3 | 0.5483720 | 14.92196 | 120353.737 | 73.67 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4050188 | 11.02112 | 88891.353 | 23.76 | | ^1A2 | 2 | 0.4715058 | 12.83033 | 103483.565 | 90.64 | | ^1A2 | 3 | 0.4777457 | 13.00012 | 104853.056 | 86.82 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4007081 | 10.90382 | 87945.263 | 26.07 | | ^3A2 | 2 | 0.4573640 | 12.44551 | 100379.790 | 97.19 | | ^3A2 | 3 | 0.4783525 | 13.01663 | 104986.231 | 94.22 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.2173245781 2 ^1A1 -124.1840166881 3 ^1A1 -124.0698727035 1 ^3A1 -124.2482283243 2 ^3A1 -124.2085570641 3 ^3A1 -124.0957700271 1 ^1B1 -124.2986300100 2 ^1B1 -124.1560381363 3 ^1B1 -123.9916231197 1 ^3B1 -124.3995562134 2 ^3B1 -124.1682381639 3 ^3B1 -123.9911156990 1 ^1B2 -124.2986300100 2 ^1B2 -124.1560381363 3 ^1B2 -123.9916231197 1 ^3B2 -124.3995562134 2 ^3B2 -124.1682381639 3 ^3B2 -123.9911156990 1 ^1A2 -124.1344688732 2 ^1A2 -124.0679818615 3 ^1A2 -124.0617420015 1 ^3A2 -124.1387795723 2 ^3A2 -124.0821236987 3 ^3A2 -124.0611352107 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 48864.375 12290.622 Date and time (Linux) : Wed Jan 22 16:07:42 2020 Host name : nazare034.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 13 hours 34 minutes 32 seconds Total wall time used in DALTON: 3 hours 24 minutes 53 seconds Date and time (Linux) : Wed Jan 22 16:07:42 2020 Host name : nazare034.cluster