************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Jan 22 13:58:34 2020 Host name : nazare053.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/CO/QZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=6.0 Atoms=1 C 0.0000000 0.0000000000 0.000 Charge=8.0 Atoms=1 O 0.00000000 0.0000000000 1.500 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 6.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 6 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" Atomic type no. 2 -------------------- Nuclear charge: 8.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 8 : "/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 ---------------------------- 8 : 0.00000000 0.00000000 0.64297391 Isotope 1 6 : 0.00000000 0.00000000 -0.85702609 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 --------------- C 12.000000 O 15.994915 Total mass: 27.994915 amu Natural abundance: 98.663 % 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 ---------------------------------------------------------------------- C 1 6.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] O 1 8.0000 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 C : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.8570260885 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.6429739115 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 C z 3 2 O z 6 Symmetry B1 ( 2) 3 C x 1 4 O x 4 Symmetry B2 ( 3) 5 C y 2 6 O y 5 Interatomic separations (in Angstrom): -------------------------------------- C O ------ ------ C : 0.000000 O : 0.793766 0.000000 Max interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: O C 0.793766 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 4.319851 0.000000 1.000000 0.000000 IC 4.319851 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 116989.90 MHz ( 3.902363 cm-1) @ Nuclear repulsion energy : 32.000000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 60 32 32 16 Symmetry A1 ( 1) 1 C s 1 2 C s 2 3 C s 3 4 C s 4 5 C s 5 6 C pz 8 7 C pz 11 8 C pz 14 9 C pz 17 10 C dxx 18 11 C dyy 21 12 C dzz 23 13 C dxx 24 14 C dyy 27 15 C dzz 29 16 C dxx 30 17 C dyy 33 18 C dzz 35 19 C fxxz 38 20 C fyyz 43 21 C fzzz 45 22 C fxxz 48 23 C fyyz 53 24 C fzzz 55 25 C g500 56 26 C g500 59 27 C g500 61 28 C g500 66 29 C g500 68 30 C g500 70 31 O s 71 32 O s 72 33 O s 73 34 O s 74 35 O s 75 36 O pz 78 37 O pz 81 38 O pz 84 39 O pz 87 40 O dxx 88 41 O dyy 91 42 O dzz 93 43 O dxx 94 44 O dyy 97 45 O dzz 99 46 O dxx 100 47 O dyy 103 48 O dzz 105 49 O fxxz 108 50 O fyyz 113 51 O fzzz 115 52 O fxxz 118 53 O fyyz 123 54 O fzzz 125 55 O g500 126 56 O g500 129 57 O g500 131 58 O g500 136 59 O g500 138 60 O g500 140 Symmetry B1 ( 2) 61 C px 6 62 C px 9 63 C px 12 64 C px 15 65 C dxz 20 66 C dxz 26 67 C dxz 32 68 C fxxx 36 69 C fxyy 39 70 C fxzz 41 71 C fxxx 46 72 C fxyy 49 73 C fxzz 51 74 C g500 58 75 C g500 63 76 C g500 65 77 O px 76 78 O px 79 79 O px 82 80 O px 85 81 O dxz 90 82 O dxz 96 83 O dxz 102 84 O fxxx 106 85 O fxyy 109 86 O fxzz 111 87 O fxxx 116 88 O fxyy 119 89 O fxzz 121 90 O g500 128 91 O g500 133 92 O g500 135 Symmetry B2 ( 3) 93 C py 7 94 C py 10 95 C py 13 96 C py 16 97 C dyz 22 98 C dyz 28 99 C dyz 34 100 C fxxy 37 101 C fyyy 42 102 C fyzz 44 103 C fxxy 47 104 C fyyy 52 105 C fyzz 54 106 C g500 60 107 C g500 67 108 C g500 69 109 O py 77 110 O py 80 111 O py 83 112 O py 86 113 O dyz 92 114 O dyz 98 115 O dyz 104 116 O fxxy 107 117 O fyyy 112 118 O fyzz 114 119 O fxxy 117 120 O fyyy 122 121 O fyzz 124 122 O g500 130 123 O g500 137 124 O g500 139 Symmetry A2 ( 4) 125 C dxy 19 126 C dxy 25 127 C dxy 31 128 C fxyz 40 129 C fxyz 50 130 C g500 57 131 C g500 62 132 C g500 64 133 O dxy 89 134 O dxy 95 135 O dxy 101 136 O fxyz 110 137 O fxyz 120 138 O g500 127 139 O g500 132 140 O 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 0.00163476 0.00415515 0.01386008 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 4.29 seconds Total CPU time used in HERMIT: 4.60 seconds Total wall time used in HERMIT: 1.16 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -20.697824 -11.393157 -1.698447 -0.781376 -0.374084 -0.060011 Huckel EWMO eigenvalues for symmetry : 2 -0.799432 -0.223668 Huckel EWMO eigenvalues for symmetry : 3 -0.799432 -0.223668 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 13:58:35 2020 Host name : nazare053.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 140 | 60 32 32 16 @ Number of basis functions 140 | 60 32 32 16 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 1.17 seconds WALL time used in FORMSUP is 0.58 seconds @ 1 -111.517139343 4.81D+00 -1.12D+02 5 1 1 0 Virial theorem: -V/T = 1.984060 @ MULPOP C -0.28; O 0.28; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -112.171649326 1.36D+00 -6.55D-01 5 1 1 0 Virial theorem: -V/T = 1.948839 @ MULPOP C 0.06; O -0.06; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -112.221599333 2.38D-01 -5.00D-02 5 1 1 0 Virial theorem: -V/T = 1.964907 @ MULPOP C -0.12; O 0.12; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -112.225183595 9.04D-02 -3.58D-03 5 1 1 0 Virial theorem: -V/T = 1.963586 @ MULPOP C -0.12; O 0.12; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -112.225613776 1.99D-02 -4.30D-04 5 1 1 0 Virial theorem: -V/T = 1.964187 @ MULPOP C -0.16; O 0.16; ----------------------------------------------------------------------------- @ 6 -112.225646332 2.62D-03 -3.26D-05 5 1 1 0 Virial theorem: -V/T = 1.964146 @ MULPOP C -0.16; O 0.16; ----------------------------------------------------------------------------- @ 7 -112.225647165 3.29D-04 -8.33D-07 5 1 1 0 Virial theorem: -V/T = 1.964157 @ MULPOP C -0.16; O 0.16; ----------------------------------------------------------------------------- @ 8 -112.225647179 5.30D-05 -1.37D-08 5 1 1 0 Virial theorem: -V/T = 1.964157 @ MULPOP C -0.16; O 0.16; ----------------------------------------------------------------------------- @ 9 -112.225647179 6.40D-06 -3.40D-10 5 1 1 0 Virial theorem: -V/T = 1.964157 @ MULPOP C -0.16; O 0.16; ----------------------------------------------------------------------------- @ 10 -112.225647179 1.06D-06 -4.32D-12 5 1 1 0 Virial theorem: -V/T = 1.964157 @ MULPOP C -0.16; O 0.16; ----------------------------------------------------------------------------- @ 11 -112.225647179 3.20D-07 -1.71D-13 5 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -112.225647179213 3.20D-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 -20.63265911 -11.23220571 -1.72833924 -0.82224299 -0.50081086 0.19400144 0.23888984 0.39455913 0.57080108 0.72259050 0.77758852 0.84456097 1.14109138 1.35498886 1.56648874 1.76887300 1.83784041 1.92890451 2.15771648 2.20819132 2.46904049 2.71891782 3.49636762 3.76159446 3.94982793 2 B1 -0.83934803 0.19299179 0.36262559 0.59070053 0.86032671 0.98897200 1.61350969 1.88826711 2.06238010 2.28975710 2.32122345 3.15191553 3.57222376 4.02234278 4.38143416 5.22253595 5.55811026 5.61051860 6.22531629 6.41878450 7.19642944 3 B2 -0.83934803 0.19299179 0.36262559 0.59070053 0.86032671 0.98897200 1.61350969 1.88826711 2.06238010 2.28975710 2.32122345 3.15191553 3.57222376 4.02234278 4.38143416 5.22253595 5.55811026 5.61051860 6.22531629 6.41878450 7.19642944 4 A2 0.57080108 1.35498886 1.76887300 2.20819132 3.76159446 4.05671753 4.41956767 5.09194765 5.89114523 7.40886975 7.63275999 9.35131580 11.16228285 11.97725887 13.25609324 22.30046250 E(LUMO) : 0.19299179 au (symmetry 2) - E(HOMO) : -0.50081086 au (symmetry 1) ------------------------------------------ gap : 0.69380265 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.543 0.931 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -112.225647179213 @ Nuclear repulsion: 32.000000000000 @ Electronic energy: -144.225647179213 @ Final gradient norm: 0.000000320410 Date and time (Linux) : Wed Jan 22 13:58:36 2020 Host name : nazare053.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 C :s 0.0016 1.0047 -0.0248 -0.0026 -0.0056 0.0024 0.0033 2 C :s 0.0042 0.0387 0.6975 0.4359 0.5769 -0.1200 0.3039 3 C :s -0.0029 0.0003 -0.0338 -0.0030 -0.0349 -0.4705 1.0638 4 C :s -0.0062 -0.0230 -0.2497 -0.0653 0.1355 4.4628 5.9084 5 C :s -0.0017 -0.0133 -0.1811 -0.1617 0.3011 5.4164 -4.0520 6 C :pz 0.0024 0.0407 0.6613 0.4801 -0.7467 0.0849 -0.2305 7 C :pz -0.0053 -0.0316 -0.0805 -0.0341 0.0366 0.1205 -0.9927 8 C :pz 0.0037 0.0009 -0.2500 -0.1400 0.1646 3.2052 6.1082 9 C :pz -0.0005 -0.0100 -0.1610 -0.1315 0.0969 1.8683 2.0993 10 C :dxx -0.0003 -0.0038 -0.0094 -0.0076 0.0081 0.0176 -0.0303 11 C :dyy -0.0003 -0.0038 -0.0094 -0.0076 0.0081 0.0176 -0.0303 12 C :dzz 0.0003 0.0014 0.0224 0.0166 -0.0082 0.0461 -0.0570 13 C :dxx 0.0009 0.0050 0.0035 0.0071 -0.0101 -0.2353 0.3321 14 C :dyy 0.0009 0.0050 0.0035 0.0071 -0.0101 -0.2353 0.3321 15 C :dzz -0.0028 -0.0135 -0.0317 -0.0259 0.0129 -0.1316 0.6677 16 C :dxx 0.0005 0.0014 -0.0056 -0.0049 -0.0034 -0.3870 1.4241 17 C :dyy 0.0005 0.0014 -0.0056 -0.0049 -0.0034 -0.3870 1.4241 18 C :dzz 0.0007 0.0024 0.0042 0.0042 -0.0129 0.1413 2.3717 19 C :fxxz 0.0001 0.0002 -0.0005 -0.0018 0.0007 -0.0184 0.0019 20 C :fyyz 0.0001 0.0002 -0.0005 -0.0018 0.0007 -0.0184 0.0019 21 C :fzzz 0.0001 0.0009 0.0045 0.0023 -0.0018 -0.0134 0.0225 22 C :fxxz -0.0008 -0.0026 0.0003 0.0012 -0.0043 -0.1590 -0.4084 23 C :fyyz -0.0008 -0.0026 0.0003 0.0012 -0.0043 -0.1590 -0.4084 24 C :fzzz -0.0009 -0.0036 0.0006 0.0005 -0.0024 -0.1045 -0.2665 25 C :g500 -0.0001 -0.0007 -0.0013 -0.0012 0.0013 0.0055 -0.0112 26 C :g500 -0.0002 -0.0013 -0.0026 -0.0024 0.0026 0.0110 -0.0224 27 C :g500 0.0001 0.0001 0.0029 0.0023 -0.0003 0.0171 -0.0355 28 C :g500 -0.0001 -0.0007 -0.0013 -0.0012 0.0013 0.0055 -0.0112 29 C :g500 0.0001 0.0001 0.0029 0.0023 -0.0003 0.0171 -0.0355 30 C :g500 0.0002 0.0009 0.0047 0.0038 -0.0021 0.0130 -0.0113 31 O :s 1.0022 -0.0032 -0.0122 0.0036 -0.0018 -0.0385 -0.0226 32 O :s 0.0144 0.0145 0.8743 -0.3648 -0.2138 -0.3346 -0.1779 33 O :s 0.0006 -0.0055 -0.0225 -0.0219 0.0202 0.4265 -0.0176 34 O :s 0.0044 0.0240 -0.1221 -0.1414 0.0038 -0.9100 -0.3750 35 O :s -0.0081 -0.0161 -0.1715 -0.1218 -0.1071 -9.0836 -11.3619 36 O :pz -0.0112 -0.0142 -0.4299 -0.9326 0.1572 -0.1638 -0.0087 37 O :pz 0.0047 0.0003 0.0080 -0.0151 0.0083 -0.2496 0.1153 38 O :pz -0.0015 0.0090 0.1894 0.2794 -0.0942 1.9432 0.0719 39 O :pz 0.0032 0.0056 0.0954 0.0943 -0.0174 1.2244 2.1422 40 O :dxx -0.0010 -0.0003 -0.0004 -0.0033 0.0011 0.0148 0.0056 41 O :dyy -0.0010 -0.0003 -0.0004 -0.0033 0.0011 0.0148 0.0056 42 O :dzz -0.0002 -0.0003 0.0052 0.0012 -0.0022 0.0101 0.0147 43 O :dxx -0.0005 -0.0019 -0.0071 -0.0088 0.0056 0.0274 0.0077 44 O :dyy -0.0005 -0.0019 -0.0071 -0.0088 0.0056 0.0274 0.0077 45 O :dzz -0.0000 0.0050 0.0091 0.0108 -0.0058 0.0213 -0.0449 46 O :dxx 0.0002 -0.0004 -0.0023 -0.0212 0.0129 0.3866 0.1963 47 O :dyy 0.0002 -0.0004 -0.0023 -0.0212 0.0129 0.3866 0.1963 48 O :dzz 0.0009 -0.0002 -0.0000 -0.0283 0.0108 0.2098 0.4022 52 O :fxxz 0.0004 -0.0014 -0.0085 -0.0166 0.0053 -0.1363 0.0259 53 O :fyyz 0.0004 -0.0014 -0.0085 -0.0166 0.0053 -0.1363 0.0259 54 O :fzzz 0.0002 -0.0018 -0.0111 -0.0180 0.0081 -0.1142 -0.0246 56 O :g500 -0.0002 0.0001 0.0008 -0.0003 -0.0000 0.0117 0.0019 60 O :g500 -0.0001 -0.0004 0.0002 -0.0009 0.0001 -0.0011 0.0116 Orbital 8 9 10 11 12 13 14 1 C :s 0.0026 0.0000 -0.0133 0.0023 0.0060 -0.0109 0.0000 2 C :s -0.0891 0.0000 -0.1447 0.0572 0.5760 -0.0083 0.0000 3 C :s -1.5610 -0.0000 1.4997 -0.2617 -2.5080 -1.2288 -0.0000 4 C :s -15.1330 -0.0000 -6.0304 1.9921 -8.3833 -29.6668 -0.0000 5 C :s 1.4447 -0.0000 -5.6681 1.2251 5.9710 -0.9489 -0.0000 6 C :pz -0.0360 0.0000 0.0741 0.1495 -0.5337 0.7213 0.0000 7 C :pz 0.7131 -0.0000 -0.7307 -2.3828 2.9961 2.8170 -0.0000 8 C :pz -13.2158 0.0000 -2.8049 3.2875 -15.6336 -33.7953 0.0000 9 C :pz 0.4017 -0.0000 -2.6949 0.7304 -1.4869 -0.9870 0.0000 10 C :dxx -0.0142 -0.2008 0.0091 0.0171 0.0648 -0.0636 -0.0869 11 C :dyy -0.0142 0.2008 0.0091 0.0171 0.0648 -0.0636 0.0869 12 C :dzz -0.0232 0.0000 -0.0874 -0.0475 0.1736 0.0298 0.0000 13 C :dxx 0.1184 1.0342 0.2916 0.1067 -0.7675 0.4913 0.4307 14 C :dyy 0.1184 -1.0342 0.2916 0.1067 -0.7675 0.4913 -0.4307 15 C :dzz -0.6524 -0.0000 -0.0374 -0.5898 -1.8153 -1.5884 -0.0000 16 C :dxx -1.1525 -0.6570 1.0547 1.5567 -3.0030 -1.3111 -0.4825 17 C :dyy -1.1525 0.6570 1.0547 1.5567 -3.0030 -1.3111 0.4825 18 C :dzz -2.3144 0.0000 -1.1257 -0.1864 -5.1658 -4.7652 0.0000 19 C :fxxz 0.0544 0.0015 0.0183 0.0249 -0.0032 0.1151 -0.0244 20 C :fyyz 0.0544 -0.0015 0.0183 0.0249 -0.0032 0.1151 0.0244 21 C :fzzz 0.0218 -0.0000 -0.0164 -0.0344 -0.0591 0.0357 -0.0000 22 C :fxxz 0.7968 -0.0330 0.0306 -0.5196 1.1026 2.1557 -0.1154 23 C :fyyz 0.7968 0.0330 0.0306 -0.5196 1.1026 2.1557 0.1154 24 C :fzzz 0.6974 -0.0000 -0.2647 -0.7366 0.7672 1.7698 -0.0000 25 C :g500 -0.0105 -0.0966 0.0047 -0.0005 0.0203 -0.0261 -0.0434 26 C :g500 -0.0209 -0.0000 0.0094 -0.0011 0.0406 -0.0522 -0.0000 27 C :g500 0.0056 -0.1001 0.0014 0.0451 0.0935 0.0326 -0.0778 28 C :g500 -0.0105 0.0966 0.0047 -0.0005 0.0203 -0.0261 0.0434 29 C :g500 0.0056 0.1001 0.0014 0.0451 0.0935 0.0326 0.0778 30 C :g500 0.0100 0.0000 -0.0247 0.0185 0.0411 0.0346 0.0000 31 O :s -0.0107 0.0000 0.0629 -0.1100 0.0217 0.0049 0.0000 32 O :s -0.0323 0.0000 -0.1018 -0.2093 0.0377 0.0341 0.0000 33 O :s 0.1730 0.0000 -0.3598 2.0610 0.4572 0.4569 0.0000 34 O :s 3.8300 0.0000 2.3802 7.3527 0.9205 9.3968 0.0000 35 O :s 15.5444 -0.0000 11.5230 -20.4394 21.3607 31.9889 -0.0000 36 O :pz 0.2148 -0.0000 -0.0514 0.1381 -0.0010 -0.4738 -0.0000 37 O :pz 0.2532 0.0000 0.4243 0.2912 -0.3865 0.5477 0.0000 38 O :pz -3.7632 -0.0000 -3.2210 -2.9275 0.6693 -7.8558 -0.0000 39 O :pz -6.1299 0.0000 0.8681 4.5015 -3.7140 -6.9181 0.0000 40 O :dxx 0.0028 -0.0021 -0.0235 0.0473 -0.0011 -0.0054 0.0405 41 O :dyy 0.0028 0.0021 -0.0235 0.0473 -0.0011 -0.0054 -0.0405 42 O :dzz 0.0050 0.0000 -0.0333 0.0351 -0.0293 0.0034 -0.0000 43 O :dxx 0.0150 -0.0111 -0.0392 0.1187 0.0091 0.0075 -0.1027 44 O :dyy 0.0150 0.0111 -0.0392 0.1187 0.0091 0.0075 0.1027 45 O :dzz 0.0660 0.0000 0.0935 0.4090 0.1426 0.2340 0.0000 46 O :dxx 0.1417 0.0117 -0.3858 2.2513 -0.0878 0.4385 0.7645 47 O :dyy 0.1417 -0.0117 -0.3858 2.2513 -0.0878 0.4385 -0.7645 48 O :dzz 0.7863 0.0000 -0.7338 2.1407 -0.7995 1.1325 0.0000 49 O :fxxz 0.0032 0.0019 0.0150 0.0076 -0.0085 0.0133 0.0005 50 O :fyyz 0.0032 -0.0019 0.0150 0.0076 -0.0085 0.0133 -0.0005 51 O :fzzz -0.0022 -0.0000 0.0015 -0.0143 0.0053 -0.0036 -0.0000 52 O :fxxz 0.1718 -0.0078 0.2671 0.2245 -0.1304 0.3677 -0.0953 53 O :fyyz 0.1718 0.0078 0.2671 0.2245 -0.1304 0.3677 0.0953 54 O :fzzz 0.1214 0.0000 0.2869 0.1841 0.0315 0.3551 0.0000 55 O :g500 -0.0008 0.0002 -0.0067 0.0190 0.0024 -0.0016 0.0081 56 O :g500 -0.0015 0.0000 -0.0135 0.0380 0.0048 -0.0032 0.0000 57 O :g500 0.0029 -0.0010 -0.0217 0.0232 -0.0045 -0.0022 0.0210 58 O :g500 -0.0008 -0.0002 -0.0067 0.0190 0.0024 -0.0016 -0.0081 59 O :g500 0.0029 0.0010 -0.0217 0.0232 -0.0045 -0.0022 -0.0210 60 O :g500 0.0081 0.0000 -0.0101 0.0121 -0.0292 0.0048 0.0000 Orbital 15 1 C :s -0.0870 2 C :s -0.6408 3 C :s 6.1828 4 C :s -8.6113 5 C :s -1.1597 6 C :pz -0.5133 7 C :pz 2.4710 8 C :pz -11.4340 9 C :pz -1.2236 10 C :dxx -0.0117 11 C :dyy -0.0117 12 C :dzz 0.2529 13 C :dxx 0.4355 14 C :dyy 0.4355 15 C :dzz -1.6307 16 C :dxx 0.4996 17 C :dyy 0.4996 18 C :dzz -2.7710 21 C :fzzz -0.1134 22 C :fxxz 0.6151 23 C :fyyz 0.6151 24 C :fzzz -0.0693 27 C :g500 0.1416 29 C :g500 0.1416 30 C :g500 0.0788 31 O :s 0.0103 32 O :s 0.2603 33 O :s 1.7140 34 O :s 4.2376 35 O :s 5.6063 36 O :pz -0.1256 37 O :pz -0.1083 38 O :pz 1.0116 39 O :pz 1.8409 40 O :dxx 0.0263 41 O :dyy 0.0263 42 O :dzz -0.0605 43 O :dxx 0.0750 44 O :dyy 0.0750 45 O :dzz 0.4364 46 O :dxx 1.5797 47 O :dyy 1.5797 48 O :dzz -1.8008 52 O :fxxz -0.0100 53 O :fyyz -0.0100 54 O :fzzz 0.3498 55 O :g500 0.0160 56 O :g500 0.0320 58 O :g500 0.0160 60 O :g500 -0.0497 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :px 0.6448 -0.0966 0.5417 -0.3306 -0.1321 1.2232 -0.0164 2 C :px -0.0394 -0.6888 -0.8383 0.9436 0.0128 2.7545 3.5370 3 C :px -0.1443 2.2831 4.8022 -0.3259 -4.2777 -13.0508 -2.5529 4 C :px -0.1388 -1.8282 -0.4072 2.1950 -0.6395 0.6652 1.5536 5 C :dxz 0.0360 0.0099 -0.0420 0.0206 -0.3102 0.0303 -0.1082 6 C :dxz -0.0177 -0.1143 0.3338 0.6671 0.8449 -0.3228 2.4914 7 C :dxz 0.0233 -0.2305 0.2213 1.5237 -2.9771 -0.5969 2.0143 8 C :fxxx -0.0009 -0.0155 -0.0218 0.0091 0.0149 0.0649 0.0306 9 C :fxyy -0.0009 -0.0155 -0.0218 0.0091 0.0149 0.0649 0.0306 10 C :fxzz 0.0074 -0.0189 -0.0190 0.0395 -0.0585 0.0548 0.1425 11 C :fxxx -0.0019 -0.2761 -0.4414 0.1926 0.2325 1.3464 0.8148 12 C :fxyy -0.0019 -0.2761 -0.4414 0.1926 0.2325 1.3464 0.8148 13 C :fxzz 0.0015 -0.3275 -0.3870 0.4821 -0.1499 1.2529 1.4823 14 C :g500 0.0049 0.0032 -0.0193 -0.0105 -0.1147 0.0143 -0.0829 15 C :g500 0.0049 0.0032 -0.0193 -0.0105 -0.1147 0.0143 -0.0829 16 C :g500 0.0065 0.0006 -0.0190 0.0025 -0.1720 0.0090 -0.0580 17 O :px 0.8274 0.3067 -0.1706 0.5679 0.4559 -0.0885 -0.4731 18 O :px -0.0166 0.0812 -0.2625 -0.4938 -1.2073 0.1175 -0.6647 19 O :px -0.0363 -0.0766 0.7373 0.7788 6.5378 -0.0907 -1.0657 20 O :px -0.0985 0.7722 -1.7407 -3.8841 2.1376 1.4010 -3.4661 21 O :dxz -0.0078 -0.0030 -0.0020 0.0192 -0.0129 -0.0228 0.0779 22 O :dxz -0.0342 -0.0034 -0.0427 -0.0377 -0.0421 -0.0050 -0.0414 23 O :dxz -0.0228 -0.1867 0.2086 0.9871 -0.7280 -0.3991 3.5191 24 O :fxxx 0.0002 0.0019 -0.0061 -0.0108 -0.0198 0.0026 -0.0160 25 O :fxyy 0.0002 0.0019 -0.0061 -0.0108 -0.0198 0.0026 -0.0160 26 O :fxzz 0.0041 0.0038 -0.0014 -0.0108 -0.0060 0.0019 -0.0273 27 O :fxxx -0.0008 0.0358 -0.1130 -0.2050 -0.5568 0.0371 -0.2598 28 O :fxyy -0.0008 0.0358 -0.1130 -0.2050 -0.5568 0.0371 -0.2598 29 O :fxzz 0.0020 0.0603 -0.1458 -0.3327 -0.4633 0.0953 -0.6844 30 O :g500 0.0014 -0.0004 0.0034 0.0098 -0.0157 -0.0085 0.0241 31 O :g500 0.0014 -0.0004 0.0034 0.0098 -0.0157 -0.0085 0.0241 32 O :g500 0.0001 -0.0038 0.0039 0.0198 -0.0238 -0.0080 0.0672 Orbital 8 9 10 11 1 C :px -0.0000 0.3595 -0.2974 0.8912 2 C :px 0.0000 -0.6208 1.8616 -2.5820 3 C :px 0.0000 -0.9524 -1.2971 12.6835 4 C :px -0.0000 -0.4457 -0.0808 -0.9048 5 C :dxz 0.0000 -0.6235 0.1960 0.3799 6 C :dxz -0.0000 2.8461 0.6563 -2.0989 7 C :dxz -0.0000 -2.2371 0.1811 0.8180 8 C :fxxx 0.0232 -0.0102 -0.0266 -0.0979 9 C :fxyy -0.0695 -0.0102 -0.0266 -0.0979 10 C :fxzz -0.0000 -0.1180 0.2067 -0.0997 11 C :fxxx -0.2166 -0.0974 0.6145 -1.7140 12 C :fxyy 0.6497 -0.0974 0.6145 -1.7140 13 C :fxzz -0.0000 -1.0824 -0.2354 -1.7396 14 C :g500 -0.0054 -0.2644 0.0060 0.1792 15 C :g500 0.0163 -0.2644 0.0060 0.1792 16 C :g500 0.0000 -0.4026 0.0083 0.1716 17 O :px -0.0000 -0.5460 0.2127 0.0602 18 O :px 0.0000 -2.5389 3.5188 0.7293 19 O :px -0.0000 12.4724 -13.2556 -2.3573 20 O :px 0.0000 0.7675 0.5703 -0.8566 21 O :dxz -0.0000 -0.0221 0.0472 0.0187 22 O :dxz 0.0000 -0.2096 0.0038 -0.1596 23 O :dxz -0.0000 -0.5965 1.9192 0.3697 24 O :fxxx -0.0009 -0.0442 0.0521 0.0082 25 O :fxyy 0.0026 -0.0442 0.0521 0.0082 26 O :fxzz 0.0000 -0.0176 0.0173 0.0237 27 O :fxxx 0.0020 -1.1649 1.4964 0.3020 28 O :fxyy -0.0059 -1.1649 1.4964 0.3020 29 O :fxzz 0.0000 -1.1733 1.1926 0.3044 30 O :g500 -0.0018 -0.0262 0.0031 0.0116 31 O :g500 0.0054 -0.0262 0.0031 0.0116 32 O :g500 -0.0000 -0.0214 0.0583 0.0127 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :py 0.6448 -0.0966 0.5417 -0.3306 0.1321 1.2232 -0.0164 2 C :py -0.0394 -0.6888 -0.8383 0.9436 -0.0128 2.7545 3.5370 3 C :py -0.1443 2.2831 4.8022 -0.3259 4.2777 -13.0508 -2.5529 4 C :py -0.1388 -1.8282 -0.4072 2.1950 0.6395 0.6652 1.5536 5 C :dyz 0.0360 0.0099 -0.0420 0.0206 0.3102 0.0303 -0.1082 6 C :dyz -0.0177 -0.1143 0.3338 0.6671 -0.8449 -0.3228 2.4914 7 C :dyz 0.0233 -0.2305 0.2213 1.5237 2.9771 -0.5969 2.0143 8 C :fxxy -0.0009 -0.0155 -0.0218 0.0091 -0.0149 0.0649 0.0306 9 C :fyyy -0.0009 -0.0155 -0.0218 0.0091 -0.0149 0.0649 0.0306 10 C :fyzz 0.0074 -0.0189 -0.0190 0.0395 0.0585 0.0548 0.1425 11 C :fxxy -0.0019 -0.2761 -0.4414 0.1926 -0.2325 1.3464 0.8148 12 C :fyyy -0.0019 -0.2761 -0.4414 0.1926 -0.2325 1.3464 0.8148 13 C :fyzz 0.0015 -0.3275 -0.3870 0.4821 0.1499 1.2529 1.4823 14 C :g500 0.0049 0.0032 -0.0193 -0.0105 0.1147 0.0143 -0.0829 15 C :g500 0.0049 0.0032 -0.0193 -0.0105 0.1147 0.0143 -0.0829 16 C :g500 0.0065 0.0006 -0.0190 0.0025 0.1720 0.0090 -0.0580 17 O :py 0.8274 0.3067 -0.1706 0.5679 -0.4559 -0.0885 -0.4731 18 O :py -0.0166 0.0812 -0.2625 -0.4938 1.2073 0.1175 -0.6647 19 O :py -0.0363 -0.0766 0.7373 0.7788 -6.5378 -0.0907 -1.0657 20 O :py -0.0985 0.7722 -1.7407 -3.8841 -2.1376 1.4010 -3.4661 21 O :dyz -0.0078 -0.0030 -0.0020 0.0192 0.0129 -0.0228 0.0779 22 O :dyz -0.0342 -0.0034 -0.0427 -0.0377 0.0421 -0.0050 -0.0414 23 O :dyz -0.0228 -0.1867 0.2086 0.9871 0.7280 -0.3991 3.5191 24 O :fxxy 0.0002 0.0019 -0.0061 -0.0108 0.0198 0.0026 -0.0160 25 O :fyyy 0.0002 0.0019 -0.0061 -0.0108 0.0198 0.0026 -0.0160 26 O :fyzz 0.0041 0.0038 -0.0014 -0.0108 0.0060 0.0019 -0.0273 27 O :fxxy -0.0008 0.0358 -0.1130 -0.2050 0.5568 0.0371 -0.2598 28 O :fyyy -0.0008 0.0358 -0.1130 -0.2050 0.5568 0.0371 -0.2598 29 O :fyzz 0.0020 0.0603 -0.1458 -0.3327 0.4633 0.0953 -0.6844 30 O :g500 0.0014 -0.0004 0.0034 0.0098 0.0157 -0.0085 0.0241 31 O :g500 0.0014 -0.0004 0.0034 0.0098 0.0157 -0.0085 0.0241 32 O :g500 0.0001 -0.0038 0.0039 0.0198 0.0238 -0.0080 0.0672 Orbital 8 9 10 11 1 C :py -0.0000 0.3595 -0.2974 0.8912 2 C :py -0.0000 -0.6208 1.8616 -2.5820 3 C :py 0.0000 -0.9524 -1.2971 12.6835 4 C :py 0.0000 -0.4457 -0.0808 -0.9048 5 C :dyz 0.0000 -0.6235 0.1960 0.3799 6 C :dyz -0.0000 2.8461 0.6563 -2.0989 7 C :dyz 0.0000 -2.2371 0.1811 0.8180 8 C :fxxy -0.0695 -0.0102 -0.0266 -0.0979 9 C :fyyy 0.0232 -0.0102 -0.0266 -0.0979 10 C :fyzz -0.0000 -0.1180 0.2067 -0.0997 11 C :fxxy 0.6497 -0.0974 0.6145 -1.7140 12 C :fyyy -0.2166 -0.0974 0.6145 -1.7140 13 C :fyzz -0.0000 -1.0824 -0.2354 -1.7396 14 C :g500 0.0163 -0.2644 0.0060 0.1792 15 C :g500 -0.0054 -0.2644 0.0060 0.1792 16 C :g500 0.0000 -0.4026 0.0083 0.1716 17 O :py 0.0000 -0.5460 0.2127 0.0602 18 O :py -0.0000 -2.5389 3.5188 0.7293 19 O :py 0.0000 12.4724 -13.2556 -2.3573 20 O :py -0.0000 0.7675 0.5703 -0.8566 21 O :dyz 0.0000 -0.0221 0.0472 0.0187 22 O :dyz 0.0000 -0.2096 0.0038 -0.1596 23 O :dyz 0.0000 -0.5965 1.9192 0.3697 24 O :fxxy 0.0026 -0.0442 0.0521 0.0082 25 O :fyyy -0.0009 -0.0442 0.0521 0.0082 26 O :fyzz 0.0000 -0.0176 0.0173 0.0237 27 O :fxxy -0.0059 -1.1649 1.4964 0.3020 28 O :fyyy 0.0020 -1.1649 1.4964 0.3020 29 O :fyzz -0.0000 -1.1733 1.1926 0.3044 30 O :g500 0.0054 -0.0262 0.0031 0.0116 31 O :g500 -0.0018 -0.0262 0.0031 0.0116 32 O :g500 -0.0000 -0.0214 0.0583 0.0127 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :dxy 0.4016 -0.1737 1.1565 0.3148 -2.4406 1.1187 0.3631 2 C :dxy -2.0685 0.8614 -7.0177 -2.5477 11.1427 -6.1852 0.0084 3 C :dxy 1.3141 -0.9650 0.9715 -0.5075 -1.0720 -0.0309 0.3511 4 C :fxyz -0.0030 -0.0488 -0.0533 -0.0373 -0.0954 -0.3349 0.0889 5 C :fxyz 0.0661 -0.2309 0.0902 -2.0476 0.0949 -0.7708 1.2956 6 C :g500 0.1931 -0.0867 0.5992 0.1799 -1.1661 0.5924 0.1635 7 C :g500 0.1931 -0.0867 0.5992 0.1799 -1.1661 0.5924 0.1635 8 C :g500 0.2003 -0.1556 0.5831 -0.0315 -1.2470 0.2614 0.3317 9 O :dxy 0.0041 0.0810 0.0200 0.0182 -0.0028 0.0282 -0.0678 10 O :dxy 0.0221 -0.2053 -0.1303 -0.0468 -0.3726 -0.7676 -0.2391 11 O :dxy -0.0233 1.5290 0.4866 2.1343 0.2461 1.8232 -1.3865 12 O :fxyz -0.0038 0.0010 -0.0040 0.0196 0.0213 0.0158 -0.0796 13 O :fxyz 0.0156 -0.1906 -0.0143 -0.5592 -0.1565 -1.1927 1.8079 14 O :g500 -0.0004 0.0162 0.0032 0.0137 -0.0042 -0.0040 -0.0515 15 O :g500 -0.0004 0.0162 0.0032 0.0137 -0.0042 -0.0040 -0.0515 16 O :g500 0.0020 0.0421 0.0260 0.0681 -0.0052 0.1124 -0.1000 Orbital 8 9 10 1 C :dxy -0.0000 0.0968 0.3184 2 C :dxy 0.0000 -1.3835 -7.7888 3 C :dxy -0.0000 -0.2629 0.3432 4 C :fxyz -0.0000 0.2614 -0.6312 5 C :fxyz 0.0000 -1.2820 -0.4314 6 C :g500 -0.2872 0.1811 0.8989 7 C :g500 0.2872 0.1811 0.8989 8 C :g500 -0.0000 -0.8855 0.4575 9 O :dxy -0.0000 0.1194 0.1174 10 O :dxy 0.0000 0.1095 -0.0061 11 O :dxy -0.0000 1.1439 0.6089 12 O :fxyz 0.0000 -0.0841 0.0580 13 O :fxyz 0.0000 -0.6719 -0.7265 14 O :g500 -0.0075 0.0778 0.0766 15 O :g500 0.0075 0.0778 0.0766 16 O :g500 -0.0000 0.2098 0.0607 Total CPU time used in SIRIUS : 2.64 seconds Total wall time used in SIRIUS : 0.96 seconds Date and time (Linux) : Wed Jan 22 13:58:36 2020 Host name : nazare053.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 337 Number of t2 amplitudes : 118408 Total number of amplitudes in ccsd : 118745 Iter. 1: Coupled cluster MP2 energy : -112.6467106507249412 Iter. 1: Coupled cluster CC2 energy : -112.6466539773159212 Iter. 2: Coupled cluster CC2 energy : -112.6486411030011823 Iter. 3: Coupled cluster CC2 energy : -112.6488601674383716 Iter. 4: Coupled cluster CC2 energy : -112.6488047340958047 Iter. 5: Coupled cluster CC2 energy : -112.6488048365089725 Iter. 6: Coupled cluster CC2 energy : -112.6488062513927844 Iter. 7: Coupled cluster CC2 energy : -112.6488062531978755 CC2 energy converged to within 0.10D-07 is -112.648806253198 Final 2-norm of the CC vector function: 9.79150026D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.2256471792 Total MP2 energy: -112.6467106507 Total CC2 energy: -112.6488062532 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 118745 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.221 Start vector guessed from diagonal ... selected element no.222 Start vector guessed from diagonal ... selected element no.223 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4483194133 12.1993918031 2 0.4934681625 13.4279517661 3 0.6333777975 17.2350865984 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.200486839935891 @@ 1 2 -112.155338090663406 @@ 1 3 -112.015428455676513 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5460 % Double Excitation Contribution : 3.4540 % ||T1||/||T2|| : 5.2870 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.972191 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.063523 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.073937 | | 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | 0.051262 | | 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.062133 | | 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.062133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.196516 Printed all double excitations greater than 0.037170 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4683 % Double Excitation Contribution : 2.5317 % ||T1||/||T2|| : 6.2048 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.972593 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.044050 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.087091 | | 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | 0.047106 | | 2 1 2 1 | 2 2 1 5 | 277 222 | 38448 | 0.039574 | | 3 1 3 1 | 2 2 1 5 | 308 222 | 47500 | 0.039574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.197452 Printed all double excitations greater than 0.031823 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2631 % Double Excitation Contribution : 3.7369 % ||T1||/||T2|| : 5.0755 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 223 | | 0.962505 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.053733 | | 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | 0.084567 | | 1 1 1 1 | 7 3 5 5 | 227 223 | 25874 | 0.059270 | | 2 1 2 1 | 2 3 1 5 | 277 223 | 38449 | 0.062728 | | 3 1 3 1 | 2 3 1 5 | 308 223 | 47501 | 0.062728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.196228 Printed all double excitations greater than 0.038662 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 237153 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.221 Start vector guessed from diagonal ... selected element no.222 Start vector guessed from diagonal ... selected element no.223 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4182096468 11.3800633783 2 0.4564188385 12.4197883745 3 0.6176578847 16.8073260113 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.230596606437743 @@ 1 2 -112.192387414717885 @@ 1 3 -112.031148368482050 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3153 % Double Excitation Contribution (+/-): 0.1731 % / 0.5116 % ||T1||/||T2|| : 12.0440 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.821818 | | 1 1 | 2 5 | 222 | | -0.532357 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.019256 | | 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | 0.021772 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.023616 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.023616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.199314 Printed all double excitations greater than 0.016549 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1982 % Double Excitation Contribution (+/-): 0.1724 % / 0.6294 % ||T1||/||T2|| : 11.1230 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.524967 | | 1 1 | 2 5 | 222 | | 0.813185 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.041436 | | 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | 0.023736 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.018684 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.018684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.199197 Printed all double excitations greater than 0.017909 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8972 % Double Excitation Contribution (+/-): 0.2844 % / 0.8183 % ||T1||/||T2|| : 9.4700 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 223 | | 0.932759 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.029643 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.032192 | | 1 1 1 1 | 7 3 5 5 | 227 223 | (-) 25874 | 0.022562 | | 2 1 2 1 | 2 3 1 5 | 277 223 | (+) 38449 | 0.022709 | | 2 1 2 1 | 2 3 1 5 | 277 223 | (-) 38449 | 0.029301 | | 3 1 3 1 | 2 3 1 5 | 308 223 | (+) 47501 | 0.022709 | | 3 1 3 1 | 2 3 1 5 | 308 223 | (-) 47501 | 0.029301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9355 Printed all single excitations greater than 0.198894 Printed all double excitations greater than 0.021003 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no.126 Start vector guessed from diagonal ... selected element no. 94 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4199242754 11.4267207982 2 0.5384290021 14.6513984447 3 0.6529819303 17.7685421877 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.228881977755151 @@ 2 2 -112.110377251141358 @@ 2 3 -111.995824322893881 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5024 % Double Excitation Contribution : 3.4976 % ||T1||/||T2|| : 5.2527 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.950342 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.046206 | | 2 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.044968 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.064245 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.085093 | | 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | 0.056256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.196471 Printed all double excitations greater than 0.037404 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3076 % Double Excitation Contribution : 2.6924 % ||T1||/||T2|| : 6.0118 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.208958 | | 2 1 | 2 5 | 126 | | 0.936347 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.033195 | | 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | 0.055835 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.037396 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.043923 | | 1 1 2 1 | 16 23 1 4 | 171 188 | 42433 | 0.042295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.197289 Printed all double excitations greater than 0.032817 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3788 % Double Excitation Contribution : 4.6212 % ||T1||/||T2|| : 4.5431 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.881847 | | 2 1 | 2 4 | 95 | | -0.329702 | | 2 1 | 3 4 | 96 | | 0.213863 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 31 30 3 3 | 93 140 | 31507 | 0.050815 | | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.056057 | | 2 1 1 1 | 10 31 1 3 | 10 141 | 31650 | 0.057083 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.065819 | | 1 1 2 1 | 50 30 1 3 | 205 140 | 31619 | 0.059150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.195324 Printed all double excitations greater than 0.042994 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no.126 Start vector guessed from diagonal ... selected element no. 94 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3508045532 9.5458774803 2 0.4970855624 13.5263862229 3 0.6225527113 16.9405210189 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.298001699977391 @@ 2 2 -112.151720690827872 @@ 2 3 -112.026253541869352 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4494 % Double Excitation Contribution (+/-): 0.1206 % / 0.4300 % ||T1||/||T2|| : 13.4391 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.806860 | | 2 1 | 2 5 | 126 | | -0.517786 | | 2 1 | 3 5 | 127 | | 0.260383 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.017060 | | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.015860 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.022659 | | 1 1 2 1 | 50 21 1 4 | 205 186 | (-) 42015 | -0.017348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.199449 Printed all double excitations greater than 0.014841 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1867 % Double Excitation Contribution (+/-): 0.1813 % / 0.6320 % ||T1||/||T2|| : 11.0437 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.558089 | | 2 1 | 2 5 | 126 | | 0.791903 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.020945 | | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.022168 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.023717 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.022751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.199185 Printed all double excitations greater than 0.018036 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5850 % Double Excitation Contribution (+/-): 0.4280 % / 0.9870 % ||T1||/||T2|| : 8.3468 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.807525 | | 2 1 | 2 4 | 95 | | -0.490698 | | 2 1 | 3 4 | 96 | | 0.256278 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.024391 | | 2 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | -0.025051 | | 1 1 2 1 | 50 30 1 3 | 205 140 | (-) 31619 | -0.024424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.198580 Printed all double excitations greater than 0.023791 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no.126 Start vector guessed from diagonal ... selected element no. 94 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4199242754 11.4267207982 2 0.5384290021 14.6513984447 3 0.6529819303 17.7685421877 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.228881977755165 @@ 3 2 -112.110377251141330 @@ 3 3 -111.995824322893867 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5024 % Double Excitation Contribution : 3.4976 % ||T1||/||T2|| : 5.2527 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.950342 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.044968 | | 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.046206 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.064245 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.085093 | | 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | 0.056256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.196471 Printed all double excitations greater than 0.037404 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3076 % Double Excitation Contribution : 2.6924 % ||T1||/||T2|| : 6.0118 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.208958 | | 3 1 | 2 5 | 126 | | 0.936347 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.033195 | | 3 1 1 1 | 16 23 5 4 | 140 188 | 42402 | 0.042295 | | 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | 0.055835 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.037396 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.043923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.197289 Printed all double excitations greater than 0.032817 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3788 % Double Excitation Contribution : 4.6212 % ||T1||/||T2|| : 4.5431 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.881847 | | 3 1 | 2 4 | 95 | | -0.329702 | | 3 1 | 3 4 | 96 | | 0.213863 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 31 30 3 3 | 93 140 | 31507 | 0.050815 | | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.065819 | | 3 1 1 1 | 10 31 1 3 | 10 141 | 31650 | 0.059150 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.056057 | | 1 1 3 1 | 34 30 1 3 | 205 140 | 31619 | 0.057083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.195324 Printed all double excitations greater than 0.042994 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no.126 Start vector guessed from diagonal ... selected element no. 94 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3508045532 9.5458774803 2 0.4970855624 13.5263862229 3 0.6225527113 16.9405210189 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.298001699977377 @@ 3 2 -112.151720690827915 @@ 3 3 -112.026253541869323 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4494 % Double Excitation Contribution (+/-): 0.1206 % / 0.4300 % ||T1||/||T2|| : 13.4391 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.806860 | | 3 1 | 2 5 | 126 | | -0.517786 | | 3 1 | 3 5 | 127 | | 0.260383 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.017060 | | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.015860 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.022659 | | 1 1 3 1 | 34 21 1 4 | 205 186 | (-) 42015 | -0.017348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.199449 Printed all double excitations greater than 0.014841 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1867 % Double Excitation Contribution (+/-): 0.1813 % / 0.6320 % ||T1||/||T2|| : 11.0437 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.558089 | | 3 1 | 2 5 | 126 | | 0.791903 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.020945 | | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.022168 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.023717 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.022751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.199185 Printed all double excitations greater than 0.018036 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5850 % Double Excitation Contribution (+/-): 0.4280 % / 0.9870 % ||T1||/||T2|| : 8.3468 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.807525 | | 3 1 | 2 4 | 95 | | -0.490698 | | 3 1 | 3 4 | 96 | | 0.256278 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | -0.024424 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.024391 | | 1 1 3 1 | 34 30 1 3 | 205 140 | (-) 31619 | -0.025051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.198580 Printed all double excitations greater than 0.023791 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 99072 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no. 65 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6959769094 18.9384950826 2 0.7010275044 19.0759287652 3 0.7321059726 19.9216169036 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -111.952829343810706 @@ 4 2 -111.947778748754629 @@ 4 3 -111.916700280569245 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0928 % Double Excitation Contribution : 2.9072 % ||T1||/||T2|| : 5.7791 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.581142 | | 2 3 | 2 1 | 113 | | -0.329746 | | 3 2 | 1 1 | 81 | | -0.581142 | | 3 2 | 2 1 | 82 | | 0.329746 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 3 | 95 63 | 14107 | -0.008077 | | 3 2 1 1 | 1 2 3 4 | 63 95 | 21307 | 0.008077 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.010433 | | 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.007823 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.010433 | | 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.007823 | | 4 2 2 1 | 4 1 1 3 | 159 63 | 14171 | 0.007432 | | 4 2 2 1 | 9 1 1 3 | 164 63 | 14176 | -0.010269 | | 4 2 2 1 | 2 1 1 5 | 157 125 | 28181 | -0.007526 | | 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | 0.013843 | | 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | -0.010719 | | 4 2 2 1 | 11 2 1 5 | 166 126 | 28416 | 0.007378 | | 4 2 2 1 | 4 3 1 5 | 159 127 | 28635 | 0.007680 | | 1 2 3 1 | 40 1 1 3 | 211 63 | 14223 | -0.007432 | | 1 2 3 1 | 41 1 1 3 | 212 63 | 14224 | -0.010269 | | 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | -0.013843 | | 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | 0.010719 | | 1 2 3 1 | 42 2 1 5 | 213 126 | 28463 | -0.007378 | | 1 2 3 1 | 40 3 1 5 | 211 127 | 28687 | -0.007680 | | 3 1 1 2 | 1 1 3 1 | 63 156 | 35093 | 0.007432 | | 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | 0.013843 | | 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | -0.010719 | | 3 1 1 2 | 3 1 5 1 | 127 156 | 35157 | 0.007680 | | 3 1 1 2 | 1 2 3 1 | 63 157 | 35319 | 0.010269 | | 3 1 1 2 | 2 3 5 1 | 126 158 | 35608 | 0.007378 | | 3 1 1 2 | 1 18 5 1 | 125 173 | 38997 | 0.007526 | | 3 1 1 2 | 1 20 3 1 | 63 175 | 39387 | 0.007432 | | 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | 0.013843 | | 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | -0.010719 | | 3 1 1 2 | 3 20 5 1 | 127 175 | 39451 | 0.007680 | | 3 1 1 2 | 1 25 3 1 | 63 180 | 40517 | -0.010269 | | 3 1 1 2 | 2 27 5 1 | 126 182 | 41032 | 0.007378 | | 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | -0.008133 | | 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | -0.018226 | | 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | 0.015408 | | 4 1 1 1 | 8 27 1 4 | 8 192 | 78206 | -0.007503 | | 4 1 1 1 | 9 27 1 4 | 9 192 | 78207 | 0.009225 | | 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | -0.013548 | | 4 1 1 1 | 16 27 1 4 | 16 192 | 78214 | 0.007457 | | 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | -0.023557 | | 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | -0.010323 | | 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | 0.008133 | | 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | -0.010125 | | 4 1 1 1 | 1 27 5 4 | 65 192 | 78263 | -0.015897 | | 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | 0.013617 | | 4 1 1 1 | 10 27 5 4 | 74 192 | 78272 | -0.007401 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.029299 | | 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | -0.026501 | | 4 1 1 1 | 6 28 1 4 | 6 193 | 78346 | 0.009634 | | 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | 0.011260 | | 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | 0.012569 | | 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | -0.008366 | | 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | 0.014717 | | 4 1 1 1 | 14 30 2 4 | 30 195 | 78654 | -0.007388 | | 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | 0.010439 | | 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | -0.008366 | | 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | 0.012310 | | 4 1 1 1 | 2 45 3 5 | 34 265 | 88598 | -0.008929 | | 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | 0.008133 | | 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | 0.010125 | | 4 1 1 1 | 4 46 1 5 | 4 266 | 88710 | 0.015897 | | 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | -0.013617 | | 4 1 1 1 | 13 46 1 5 | 13 266 | 88719 | 0.007401 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.029299 | | 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | 0.026501 | | 4 1 1 1 | 8 46 4 5 | 56 266 | 88762 | 0.009634 | | 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | -0.011260 | | 4 1 1 1 | 10 55 5 5 | 74 275 | 90058 | 0.007285 | | 3 1 2 1 | 15 26 1 4 | 95 191 | 78151 | 0.008929 | | 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | 0.018226 | | 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | -0.015408 | | 3 1 2 1 | 9 45 1 5 | 89 265 | 88653 | 0.007503 | | 3 1 2 1 | 10 45 1 5 | 90 265 | 88654 | -0.009225 | | 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | 0.013548 | | 3 1 2 1 | 17 45 1 5 | 97 265 | 88661 | -0.007457 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.029299 | | 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | 0.029089 | | 3 1 2 1 | 7 46 1 5 | 87 266 | 88793 | -0.009142 | | 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | -0.013734 | | 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.010439 | | 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | 0.008366 | | 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | -0.012310 | | 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | 0.008133 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.029299 | | 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | -0.029089 | | 2 1 3 1 | 6 27 1 4 | 117 192 | 78315 | -0.009142 | | 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | 0.013734 | | 2 1 3 1 | 24 36 1 4 | 135 201 | 79611 | -0.007285 | | 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | 0.023557 | | 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.010323 | | 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.012569 | | 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | 0.008366 | | 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | -0.014717 | | 2 1 3 1 | 31 48 1 5 | 142 268 | 89132 | 0.007388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.197071 Printed all double excitations greater than 0.006820 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7554 % Double Excitation Contribution : 3.2446 % ||T1||/||T2|| : 5.4608 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.595461 | | 2 3 | 2 1 | 113 | | -0.309224 | | 3 2 | 1 1 | 81 | | 0.595461 | | 3 2 | 2 1 | 82 | | -0.309224 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 14075 | 0.010008 | | 3 2 1 1 | 2 1 4 3 | 95 63 | 14107 | 0.009974 | | 3 2 1 1 | 1 1 5 3 | 125 63 | 14137 | -0.007428 | | 3 2 1 1 | 2 1 5 3 | 126 63 | 14138 | 0.007377 | | 3 2 1 1 | 3 1 5 3 | 127 63 | 14139 | -0.007317 | | 3 2 1 1 | 1 1 4 4 | 94 94 | 21112 | 0.011549 | | 3 2 1 1 | 2 1 4 4 | 95 94 | 21113 | -0.010822 | | 3 2 1 1 | 1 2 3 4 | 63 95 | 21307 | 0.009974 | | 3 2 1 1 | 1 2 4 4 | 94 95 | 21338 | -0.010822 | | 3 2 1 1 | 2 2 4 4 | 95 95 | 21339 | 0.007713 | | 3 2 1 1 | 1 1 3 5 | 63 125 | 28087 | -0.007428 | | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.022340 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.020548 | | 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | -0.011761 | | 3 2 1 1 | 1 2 3 5 | 63 126 | 28313 | 0.007377 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.020548 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.013501 | | 3 2 1 1 | 3 2 5 5 | 127 126 | 28377 | 0.007285 | | 3 2 1 1 | 1 3 3 5 | 63 127 | 28539 | -0.007317 | | 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.011761 | | 3 2 1 1 | 2 3 5 5 | 126 127 | 28602 | 0.007285 | | 4 2 2 1 | 4 1 1 3 | 159 63 | 14171 | -0.007563 | | 4 2 2 1 | 9 1 1 3 | 164 63 | 14176 | 0.010464 | | 4 2 2 1 | 2 1 1 5 | 157 125 | 28181 | 0.008118 | | 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | -0.013782 | | 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | 0.010576 | | 4 2 2 1 | 4 3 1 5 | 159 127 | 28635 | -0.007485 | | 1 2 3 1 | 41 1 1 3 | 212 63 | 14224 | 0.009035 | | 3 1 1 2 | 1 2 3 1 | 63 157 | 35319 | 0.009035 | | 3 1 1 2 | 1 18 5 1 | 125 173 | 38997 | 0.008118 | | 3 1 1 2 | 1 20 3 1 | 63 175 | 39387 | 0.007563 | | 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | 0.013782 | | 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | -0.010576 | | 3 1 1 2 | 3 20 5 1 | 127 175 | 39451 | 0.007485 | | 3 1 1 2 | 1 25 3 1 | 63 180 | 40517 | -0.010464 | | 4 1 2 2 | 4 20 1 1 | 159 175 | 39483 | 0.009826 | | 1 1 3 2 | 40 1 1 1 | 211 156 | 35241 | 0.009121 | | 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | 0.019137 | | 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | -0.016103 | | 4 1 1 1 | 8 27 1 4 | 8 192 | 78206 | 0.007913 | | 4 1 1 1 | 9 27 1 4 | 9 192 | 78207 | -0.009676 | | 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | 0.014137 | | 4 1 1 1 | 16 27 1 4 | 16 192 | 78214 | -0.007821 | | 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | 0.024903 | | 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.010637 | | 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | -0.008320 | | 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | 0.010377 | | 4 1 1 1 | 1 27 5 4 | 65 192 | 78263 | 0.016754 | | 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | -0.014123 | | 4 1 1 1 | 10 27 5 4 | 74 192 | 78272 | 0.007645 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.031687 | | 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | 0.027077 | | 4 1 1 1 | 6 28 1 4 | 6 193 | 78346 | -0.009430 | | 4 1 1 1 | 7 28 1 4 | 7 193 | 78347 | 0.007354 | | 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | -0.011622 | | 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.012248 | | 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | 0.008264 | | 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | -0.013935 | | 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | -0.010438 | | 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | 0.009742 | | 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | -0.012520 | | 4 1 1 1 | 2 45 3 5 | 34 265 | 88598 | -0.009302 | | 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | 0.008320 | | 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | 0.010377 | | 4 1 1 1 | 4 46 1 5 | 4 266 | 88710 | 0.016754 | | 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | -0.014123 | | 4 1 1 1 | 13 46 1 5 | 13 266 | 88719 | 0.007645 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.031687 | | 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | 0.027077 | | 4 1 1 1 | 8 46 4 5 | 56 266 | 88762 | 0.009430 | | 4 1 1 1 | 9 46 4 5 | 57 266 | 88763 | 0.007354 | | 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | -0.011622 | | 3 1 2 1 | 15 26 1 4 | 95 191 | 78151 | -0.009302 | | 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | 0.019137 | | 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | -0.016103 | | 3 1 2 1 | 9 45 1 5 | 89 265 | 88653 | 0.007913 | | 3 1 2 1 | 10 45 1 5 | 90 265 | 88654 | -0.009676 | | 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | 0.014137 | | 3 1 2 1 | 17 45 1 5 | 97 265 | 88661 | -0.007821 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.035062 | | 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | 0.031270 | | 3 1 2 1 | 7 46 1 5 | 87 266 | 88793 | -0.009871 | | 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | -0.014280 | | 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.010438 | | 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | 0.009742 | | 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | -0.012520 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.035062 | | 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | 0.031270 | | 2 1 3 1 | 6 27 1 4 | 117 192 | 78315 | 0.009871 | | 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | -0.014280 | | 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | 0.024903 | | 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.010637 | | 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.012248 | | 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | 0.008264 | | 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | -0.013935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.196729 Printed all double excitations greater than 0.007205 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5952 % Double Excitation Contribution : 3.4048 % ||T1||/||T2|| : 5.3264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.977421 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.056432 | | 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.059200 | | 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | 0.064026 | | 4 1 1 1 | 3 44 5 3 | 67 154 | 72869 | -0.042039 | | 4 1 1 1 | 5 44 5 3 | 69 154 | 72871 | 0.054299 | | 4 1 1 1 | 8 45 1 3 | 8 155 | 72952 | 0.039873 | | 2 1 3 1 | 8 44 1 3 | 119 154 | 72921 | 0.039873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.196566 Printed all double excitations greater than 0.036904 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 198002 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no. 65 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6656108105 18.1121914989 2 0.6957251246 18.9316436695 3 0.7215457919 19.6342597675 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -111.983195442693642 @@ 4 2 -111.953081128618123 @@ 4 3 -111.927260461335166 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.1122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2168 % Double Excitation Contribution (+/-): 0.2192 % / 0.5640 % ||T1||/||T2|| : 11.2552 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.520661 | | 2 3 | 2 1 | 113 | | -0.339320 | | 3 2 | 1 1 | 81 | | 0.520661 | | 3 2 | 2 1 | 82 | | -0.339320 | | 4 1 | 1 5 | 65 | | -0.349826 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 9 1 1 3 | 164 63 | (-) 14176 | -0.003822 | | 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | -0.003897 | | 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | -0.004486 | | 1 2 3 1 | 40 2 1 5 | 211 126 | (+) 28461 | 0.006644 | | 3 1 1 2 | 2 1 5 1 | 126 156 | (+) 35156 | 0.006644 | | 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | 0.004486 | | 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | -0.003897 | | 3 1 1 2 | 1 25 3 1 | 63 180 | (-) 40517 | -0.003822 | | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | -0.007222 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.009516 | | 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | -0.004620 | | 4 1 1 1 | 5 44 5 3 | 69 154 | (-) 72871 | 0.007145 | | 4 1 1 1 | 10 44 5 3 | 74 154 | (-) 72876 | -0.004204 | | 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | 0.007504 | | 4 1 1 1 | 11 45 1 3 | 11 155 | (-) 72955 | 0.004374 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | 0.007352 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | -0.007685 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | -0.005551 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.006550 | | 4 1 1 1 | 9 27 1 4 | 9 192 | (+) 78207 | -0.004030 | | 4 1 1 1 | 9 27 1 4 | 9 192 | (-) 78207 | 0.003911 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.005016 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.005809 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.007143 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | -0.009660 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.005209 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.004611 | | 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | 0.003576 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | 0.005265 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | -0.004640 | | 4 1 1 1 | 1 27 5 4 | 65 192 | (+) 78263 | 0.005023 | | 4 1 1 1 | 1 27 5 4 | 65 192 | (-) 78263 | -0.006523 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | -0.004939 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | 0.005864 | | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.010579 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | 0.009783 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | -0.010859 | | 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | -0.005664 | | 4 1 1 1 | 6 28 1 4 | 6 193 | (-) 78346 | 0.003967 | | 4 1 1 1 | 8 28 1 4 | 8 193 | (+) 78348 | -0.004302 | | 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | 0.004839 | | 4 1 1 1 | 10 28 1 4 | 10 193 | (+) 78350 | -0.003698 | | 4 1 1 1 | 9 29 4 4 | 57 194 | (+) 78539 | -0.003543 | | 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.006056 | | 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | 0.006946 | | 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.005076 | | 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | -0.003961 | | 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | 0.006169 | | 4 1 1 1 | 11 30 4 4 | 59 195 | (+) 78683 | 0.003832 | | 4 1 1 1 | 2 45 3 5 | 34 265 | (+) 88598 | -0.003887 | | 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | 0.003850 | | 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | -0.003576 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | 0.005265 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | -0.004640 | | 4 1 1 1 | 4 46 1 5 | 4 266 | (+) 88710 | 0.005023 | | 4 1 1 1 | 4 46 1 5 | 4 266 | (-) 88710 | -0.006523 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | -0.004939 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | 0.005864 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.010579 | | 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | -0.010859 | | 4 1 1 1 | 8 46 4 5 | 56 266 | (-) 88762 | -0.003967 | | 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | 0.004839 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | -0.003816 | | 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | -0.009783 | | 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | -0.005664 | | 4 1 1 1 | 7 53 5 5 | 71 273 | (+) 89771 | 0.003832 | | 3 1 2 1 | 15 26 1 4 | 95 191 | (+) 78151 | -0.003887 | | 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | 0.003850 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | 0.007352 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | -0.007685 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | -0.005551 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.006550 | | 3 1 2 1 | 10 45 1 5 | 90 265 | (+) 88654 | -0.004030 | | 3 1 2 1 | 10 45 1 5 | 90 265 | (-) 88654 | 0.003911 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | 0.005016 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.005809 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.012083 | | 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | -0.012705 | | 3 1 2 1 | 7 46 1 5 | 87 266 | (-) 88793 | 0.004189 | | 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | 0.005995 | | 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.005076 | | 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | -0.003961 | | 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | 0.006169 | | 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | 0.007504 | | 2 1 3 1 | 11 44 1 3 | 122 154 | (-) 72924 | 0.004374 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.012083 | | 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | -0.012705 | | 2 1 3 1 | 6 27 1 4 | 117 192 | (-) 78315 | -0.004189 | | 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | 0.005995 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | -0.003816 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | 0.007143 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | -0.009660 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.005209 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.004611 | | 2 1 3 1 | 27 47 1 5 | 138 267 | (+) 88986 | -0.003543 | | 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.006056 | | 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.006946 | | 4 2 1 2 | 2 3 3 1 | 34 278 | (+) 90444 | 0.004302 | | 2 2 3 2 | 29 7 1 1 | 140 282 | (+) 91118 | 0.003698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9480 Printed all single excitations greater than 0.199215 Printed all double excitations greater than 0.003540 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9404 % Double Excitation Contribution (+/-): 0.2787 % / 0.7809 % ||T1||/||T2|| : 9.6630 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.586825 | | 2 3 | 2 1 | 113 | | 0.332270 | | 3 2 | 1 1 | 81 | | 0.586825 | | 3 2 | 2 1 | 82 | | -0.332270 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 14075 | -0.004925 | | 3 2 1 1 | 2 1 4 3 | 95 63 | (-) 14107 | -0.004961 | | 3 2 1 1 | 1 1 4 4 | 94 94 | (-) 21112 | -0.005661 | | 3 2 1 1 | 2 1 4 4 | 95 94 | (-) 21113 | 0.005435 | | 3 2 1 1 | 1 2 3 4 | 63 95 | (-) 21307 | -0.004961 | | 3 2 1 1 | 1 2 4 4 | 94 95 | (-) 21338 | 0.005435 | | 3 2 1 1 | 1 1 3 5 | 63 125 | (+) 28087 | 0.005187 | | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.012183 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.010807 | | 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | 0.006333 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.010807 | | 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | 0.007606 | | 3 2 1 1 | 3 2 5 5 | 127 126 | (-) 28377 | -0.004216 | | 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | 0.006333 | | 3 2 1 1 | 2 3 5 5 | 126 127 | (-) 28602 | -0.004216 | | 4 2 2 1 | 9 1 1 3 | 164 63 | (-) 14176 | -0.004426 | | 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | -0.004426 | | 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | -0.004426 | | 3 1 1 2 | 1 25 3 1 | 63 180 | (-) 40517 | 0.004426 | | 4 1 2 2 | 4 20 1 1 | 159 175 | (-) 39483 | 0.004911 | | 1 1 3 2 | 40 1 1 1 | 211 156 | (-) 35241 | -0.004911 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | 0.008768 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | -0.009200 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | -0.006605 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.007778 | | 4 1 1 1 | 9 27 1 4 | 9 192 | (+) 78207 | -0.004776 | | 4 1 1 1 | 9 27 1 4 | 9 192 | (-) 78207 | 0.004657 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.005917 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.006839 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.008093 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | -0.011890 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.005534 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.005209 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | 0.005281 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | -0.005109 | | 4 1 1 1 | 1 27 5 4 | 65 192 | (+) 78263 | 0.006041 | | 4 1 1 1 | 1 27 5 4 | 65 192 | (-) 78263 | -0.008024 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | -0.005212 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | 0.006873 | | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.013110 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | 0.012279 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | -0.012606 | | 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | -0.007120 | | 4 1 1 1 | 6 28 1 4 | 6 193 | (-) 78346 | 0.004385 | | 4 1 1 1 | 8 28 1 4 | 8 193 | (+) 78348 | -0.005043 | | 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | 0.005623 | | 4 1 1 1 | 10 28 1 4 | 10 193 | (+) 78350 | -0.004381 | | 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.006225 | | 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | 0.006958 | | 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.005361 | | 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | -0.005002 | | 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | 0.006655 | | 4 1 1 1 | 11 30 4 4 | 59 195 | (+) 78683 | 0.004367 | | 4 1 1 1 | 2 45 3 5 | 34 265 | (+) 88598 | 0.004521 | | 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | -0.004507 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | -0.005281 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | 0.005109 | | 4 1 1 1 | 4 46 1 5 | 4 266 | (+) 88710 | -0.006041 | | 4 1 1 1 | 4 46 1 5 | 4 266 | (-) 88710 | 0.008024 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | 0.005212 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | -0.006873 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.013110 | | 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.012606 | | 4 1 1 1 | 8 46 4 5 | 56 266 | (-) 88762 | 0.004385 | | 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | -0.005623 | | 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.012279 | | 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | 0.007120 | | 4 1 1 1 | 7 53 5 5 | 71 273 | (+) 89771 | -0.004367 | | 3 1 2 1 | 15 26 1 4 | 95 191 | (+) 78151 | -0.004521 | | 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | 0.004507 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | -0.008768 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | 0.009200 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | 0.006605 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | -0.007778 | | 3 1 2 1 | 10 45 1 5 | 90 265 | (+) 88654 | 0.004776 | | 3 1 2 1 | 10 45 1 5 | 90 265 | (-) 88654 | -0.004657 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | -0.005917 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | 0.006839 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.016468 | | 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.015452 | | 3 1 2 1 | 7 46 1 5 | 87 266 | (-) 88793 | -0.005092 | | 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | -0.006993 | | 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | -0.005361 | | 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | 0.005002 | | 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | -0.006655 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.016468 | | 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | -0.015452 | | 2 1 3 1 | 6 27 1 4 | 117 192 | (-) 78315 | -0.005092 | | 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | 0.006993 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | -0.008093 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | 0.011890 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | -0.005534 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | 0.005209 | | 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | -0.006225 | | 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | -0.006958 | | 4 2 1 2 | 2 3 3 1 | 34 278 | (+) 90444 | -0.005043 | | 2 2 3 2 | 29 7 1 1 | 140 282 | (+) 91118 | -0.004381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.198938 Printed all double excitations greater than 0.004118 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2483 % Double Excitation Contribution (+/-): 0.1498 % / 0.6019 % ||T1||/||T2|| : 11.4904 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.930116 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.020447 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.026931 | | 4 1 1 1 | 5 44 5 3 | 69 154 | (-) 72871 | -0.019870 | | 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | -0.018401 | | 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | -0.018401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9313 Printed all single excitations greater than 0.199247 Printed all double excitations greater than 0.017340 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 337 Number of t2 amplitudes : 118408 Total number of amplitudes in ccsd : 118745 Iter. 1: Coupled cluster RSTAR energy : -112.6488062531978755 Iter. 1: Coupled cluster CCSD energy : -112.6524368106038310 Iter. 2: Coupled cluster CCSD energy : -112.6575374274018628 Iter. 3: Coupled cluster CCSD energy : -112.6575283095250626 Iter. 4: Coupled cluster CCSD energy : -112.6574835240321590 Iter. 5: Coupled cluster CCSD energy : -112.6574926118593112 Iter. 6: Coupled cluster CCSD energy : -112.6574921081038809 Iter. 7: Coupled cluster CCSD energy : -112.6574919643416024 Iter. 8: Coupled cluster CCSD energy : -112.6574918695014844 Iter. 9: Coupled cluster CCSD energy : -112.6574918666685079 CCSD energy converged to within 0.10D-07 is -112.657491866669 Final 2-norm of the CC vector function: 8.97175639D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.2256471792 Total RSTAR energy: -112.6488062532 Total CCSD energy: -112.6574918667 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 118745 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4473293954 12.1724520462 2 0.4902562392 13.3405508849 3 0.6324688284 17.2103522915 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.210162471284804 @@ 1 2 -112.167235627515112 @@ 1 3 -112.025023038229534 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3885 % Double Excitation Contribution : 4.6115 % ||T1||/||T2|| : 4.5480 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.965863 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.062513 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.084388 | | 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | 0.064886 | | 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.069108 | | 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.069108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.195334 Printed all double excitations greater than 0.042949 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1598 % Double Excitation Contribution : 3.8402 % ||T1||/||T2|| : 5.0040 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.965537 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.054619 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.102501 | | 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | 0.074692 | | 2 1 2 1 | 2 2 1 5 | 277 222 | 38448 | 0.042315 | | 3 1 3 1 | 2 2 1 5 | 308 222 | 47500 | 0.042315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.196122 Printed all double excitations greater than 0.039193 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0909 % Double Excitation Contribution : 4.9091 % ||T1||/||T2|| : 4.4012 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 223 | | 0.955457 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.054106 | | 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | 0.094137 | | 1 1 1 1 | 7 3 5 5 | 227 223 | 25874 | 0.072243 | | 2 1 2 1 | 2 3 1 5 | 277 223 | 38449 | 0.069812 | | 3 1 3 1 | 2 3 1 5 | 308 223 | 47501 | 0.069812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.195029 Printed all double excitations greater than 0.044313 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 237153 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4175513854 11.3621511751 2 0.4555077462 12.3949962919 3 0.6172090003 16.7951112442 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.239940481283696 @@ 1 2 -112.201984120490721 @@ 1 3 -112.040282866396993 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1060 % Double Excitation Contribution (+/-): 0.1682 % / 0.7258 % ||T1||/||T2|| : 10.5286 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.824556 | | 1 1 | 2 5 | 222 | | -0.525819 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.020754 | | 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | 0.024984 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.027597 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.027597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.199104 Printed all double excitations greater than 0.018911 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9678 % Double Excitation Contribution (+/-): 0.1486 % / 0.8836 % ||T1||/||T2|| : 9.7920 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.518010 | | 1 1 | 2 5 | 222 | | 0.814847 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.046002 | | 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | 0.028825 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.020852 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.020852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.198965 Printed all double excitations greater than 0.020319 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6875 % Double Excitation Contribution (+/-): 0.2504 % / 1.0621 % ||T1||/||T2|| : 8.6713 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 223 | | 0.922743 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.029353 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.036058 | | 1 1 1 1 | 7 3 5 5 | 227 223 | (-) 25874 | 0.027800 | | 2 1 2 1 | 2 3 1 5 | 277 223 | (-) 38449 | 0.032525 | | 3 1 3 1 | 2 3 1 5 | 308 223 | (-) 47501 | 0.032525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9255 Printed all single excitations greater than 0.198683 Printed all double excitations greater than 0.022913 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4167640420 11.3407264728 2 0.5372165029 14.6184046652 3 0.6588179148 17.9273474043 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.240727824630596 @@ 2 2 -112.120275363736667 @@ 2 3 -111.998673951859274 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3407 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0737 % Double Excitation Contribution : 4.9263 % ||T1||/||T2|| : 4.3931 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.941946 | | 2 1 | 2 5 | 126 | | -0.197379 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.054080 | | 2 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.050831 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.068409 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.098324 | | 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | 0.073075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.195011 Printed all double excitations greater than 0.044390 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3069 % Double Excitation Contribution : 3.6931 % ||T1||/||T2|| : 5.1066 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.212873 | | 2 1 | 2 5 | 126 | | 0.930385 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.040159 | | 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | 0.072173 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.049183 | | 1 1 2 1 | 16 23 1 4 | 171 188 | 42433 | 0.049997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.196272 Printed all double excitations greater than 0.038435 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0159 % Double Excitation Contribution : 4.9841 % ||T1||/||T2|| : 4.3662 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.860783 | | 2 1 | 2 4 | 95 | | -0.361384 | | 2 1 | 3 4 | 96 | | 0.231081 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.047237 | | 2 1 1 1 | 10 31 1 3 | 10 141 | 31650 | 0.050442 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.060611 | | 1 1 2 1 | 50 30 1 3 | 205 140 | 31619 | 0.055061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.194952 Printed all double excitations greater than 0.044650 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3496737867 9.5151077590 2 0.4947269313 13.4622046068 3 0.6259028002 17.0316815747 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.307818079931948 @@ 2 2 -112.162764935361125 @@ 2 3 -112.031589066454430 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2337 % Double Excitation Contribution (+/-): 0.1131 % / 0.6531 % ||T1||/||T2|| : 11.3799 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.807781 | | 2 1 | 2 5 | 126 | | -0.514525 | | 2 1 | 3 5 | 127 | | 0.260218 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.020959 | | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.019723 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.028953 | | 1 1 2 1 | 50 21 1 4 | 205 186 | (-) 42015 | -0.023114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.199232 Printed all double excitations greater than 0.017507 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8816 % Double Excitation Contribution (+/-): 0.1701 % / 0.9483 % ||T1||/||T2|| : 9.4027 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.554270 | | 2 1 | 2 5 | 126 | | 0.792504 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.026303 | | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.027013 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.030851 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.025793 | | 1 1 2 1 | 50 21 1 4 | 205 186 | (-) 42015 | -0.022505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.198878 Printed all double excitations greater than 0.021151 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5862 % Double Excitation Contribution (+/-): 0.3326 % / 1.0812 % ||T1||/||T2|| : 8.3506 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.784911 | | 2 1 | 2 4 | 95 | | -0.514745 | | 2 1 | 3 4 | 96 | | 0.270240 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 39 5 2 | 153 94 | (-) 21171 | -0.005702 | | 2 1 1 1 | 11 30 2 3 | 42 140 | (-) 31456 | 0.006759 | | 2 1 1 1 | 16 30 2 3 | 47 140 | (+) 31461 | 0.005489 | | 2 1 1 1 | 23 30 2 3 | 54 140 | (+) 31468 | -0.005340 | | 2 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | -0.020003 | | 2 1 1 1 | 2 30 4 3 | 95 140 | (-) 31509 | 0.009144 | | 2 1 1 1 | 4 30 4 3 | 97 140 | (-) 31511 | -0.011708 | | 2 1 1 1 | 5 30 4 3 | 98 140 | (-) 31512 | 0.015883 | | 2 1 1 1 | 7 30 4 3 | 100 140 | (-) 31514 | -0.006575 | | 2 1 1 1 | 9 30 4 3 | 102 140 | (-) 31516 | -0.008339 | | 2 1 1 1 | 12 30 4 3 | 105 140 | (-) 31519 | 0.013325 | | 2 1 1 1 | 16 30 4 3 | 109 140 | (-) 31523 | 0.008029 | | 2 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | -0.010064 | | 2 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | -0.007143 | | 2 1 1 1 | 27 30 5 3 | 151 140 | (-) 31565 | -0.005111 | | 2 1 1 1 | 28 30 5 3 | 152 140 | (-) 31566 | -0.007033 | | 2 1 1 1 | 30 30 5 3 | 154 140 | (-) 31568 | -0.007695 | | 2 1 1 1 | 31 30 5 3 | 155 140 | (-) 31569 | 0.008518 | | 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.015816 | | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.021335 | | 2 1 1 1 | 9 31 1 3 | 9 141 | (+) 31649 | -0.010347 | | 2 1 1 1 | 9 31 1 3 | 9 141 | (-) 31649 | 0.017399 | | 2 1 1 1 | 10 31 1 3 | 10 141 | (+) 31650 | 0.017350 | | 2 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | -0.022766 | | 2 1 1 1 | 11 31 1 3 | 11 141 | (+) 31651 | -0.008550 | | 2 1 1 1 | 11 31 1 3 | 11 141 | (-) 31651 | 0.013395 | | 2 1 1 1 | 12 31 1 3 | 12 141 | (-) 31652 | 0.005140 | | 2 1 1 1 | 13 31 1 3 | 13 141 | (+) 31653 | -0.004848 | | 2 1 1 1 | 15 31 1 3 | 15 141 | (+) 31655 | -0.005269 | | 2 1 1 1 | 15 31 1 3 | 15 141 | (-) 31655 | 0.007665 | | 2 1 1 1 | 16 31 1 3 | 16 141 | (-) 31656 | -0.005902 | | 2 1 1 1 | 2 32 2 3 | 33 142 | (-) 31899 | 0.010227 | | 2 1 1 1 | 3 32 2 3 | 34 142 | (-) 31900 | -0.007131 | | 2 1 1 1 | 6 32 2 3 | 37 142 | (-) 31903 | 0.005703 | | 2 1 1 1 | 26 32 3 3 | 88 142 | (-) 31954 | 0.006253 | | 2 1 1 1 | 27 32 3 3 | 89 142 | (-) 31955 | -0.012795 | | 2 1 1 1 | 28 32 3 3 | 90 142 | (-) 31956 | 0.013348 | | 2 1 1 1 | 29 32 3 3 | 91 142 | (+) 31957 | -0.005430 | | 2 1 1 1 | 29 32 3 3 | 91 142 | (-) 31957 | 0.008000 | | 2 1 1 1 | 30 32 3 3 | 92 142 | (-) 31958 | -0.006868 | | 2 1 1 1 | 2 32 4 3 | 95 142 | (-) 31961 | -0.005215 | | 2 1 1 1 | 26 32 4 3 | 119 142 | (+) 31985 | -0.008473 | | 2 1 1 1 | 26 32 4 3 | 119 142 | (-) 31985 | 0.012386 | | 2 1 1 1 | 27 32 4 3 | 120 142 | (+) 31986 | 0.009385 | | 2 1 1 1 | 27 32 4 3 | 120 142 | (-) 31986 | -0.014906 | | 2 1 1 1 | 28 32 4 3 | 121 142 | (+) 31987 | -0.010042 | | 2 1 1 1 | 28 32 4 3 | 121 142 | (-) 31987 | 0.014307 | | 2 1 1 1 | 29 32 4 3 | 122 142 | (+) 31988 | 0.005250 | | 2 1 1 1 | 29 32 4 3 | 122 142 | (-) 31988 | -0.008513 | | 2 1 1 1 | 30 32 4 3 | 123 142 | (-) 31989 | -0.006484 | | 2 1 1 1 | 2 32 5 3 | 126 142 | (-) 31992 | -0.005140 | | 2 1 1 1 | 20 33 5 3 | 144 143 | (-) 32236 | -0.007152 | | 2 1 1 1 | 21 33 5 3 | 145 143 | (-) 32237 | 0.007088 | | 2 1 1 1 | 5 34 1 3 | 5 144 | (+) 32323 | -0.006059 | | 2 1 1 1 | 5 34 1 3 | 5 144 | (-) 32323 | 0.008825 | | 2 1 1 1 | 22 35 3 3 | 84 145 | (-) 32628 | 0.004902 | | 2 1 1 1 | 17 36 5 3 | 141 146 | (-) 32911 | -0.007236 | | 2 1 1 1 | 22 36 5 3 | 146 146 | (-) 32916 | -0.006666 | | 2 1 1 1 | 19 38 3 3 | 81 148 | (-) 33303 | -0.005420 | | 2 1 1 1 | 20 21 5 4 | 144 186 | (+) 41954 | -0.005858 | | 2 1 1 1 | 21 21 5 4 | 145 186 | (+) 41955 | -0.007138 | | 2 1 1 1 | 22 21 5 4 | 146 186 | (+) 41956 | -0.007934 | | 2 1 1 1 | 23 21 5 4 | 147 186 | (-) 41957 | 0.009619 | | 2 1 1 1 | 24 21 5 4 | 148 186 | (+) 41958 | -0.009049 | | 2 1 1 1 | 26 21 5 4 | 150 186 | (+) 41960 | -0.005849 | | 2 1 1 1 | 27 21 5 4 | 151 186 | (+) 41961 | 0.006391 | | 2 1 1 1 | 29 21 5 4 | 153 186 | (+) 41963 | 0.004795 | | 2 1 1 1 | 29 23 1 4 | 29 188 | (+) 42291 | 0.008651 | | 2 1 1 1 | 1 23 2 4 | 32 188 | (-) 42294 | -0.009398 | | 2 1 1 1 | 2 23 2 4 | 33 188 | (+) 42295 | 0.007235 | | 2 1 1 1 | 8 23 2 4 | 39 188 | (-) 42301 | 0.005671 | | 2 1 1 1 | 16 24 5 4 | 140 189 | (+) 42628 | -0.007146 | | 2 1 1 1 | 17 24 5 4 | 141 189 | (+) 42629 | 0.005703 | | 2 1 1 1 | 19 24 5 4 | 143 189 | (-) 42631 | 0.007202 | | 1 1 2 1 | 1 39 1 2 | 156 94 | (-) 21174 | -0.005701 | | 1 1 2 1 | 29 39 1 2 | 184 94 | (-) 21202 | -0.006513 | | 1 1 2 1 | 32 39 1 2 | 187 94 | (-) 21205 | -0.005784 | | 1 1 2 1 | 8 30 1 3 | 163 140 | (-) 31577 | -0.005010 | | 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | -0.016874 | | 1 1 2 1 | 49 30 1 3 | 204 140 | (-) 31618 | 0.015025 | | 1 1 2 1 | 50 30 1 3 | 205 140 | (+) 31619 | 0.015026 | | 1 1 2 1 | 50 30 1 3 | 205 140 | (-) 31619 | -0.021345 | | 1 1 2 1 | 51 30 1 3 | 206 140 | (+) 31620 | 0.009545 | | 1 1 2 1 | 51 30 1 3 | 206 140 | (-) 31620 | -0.012856 | | 1 1 2 1 | 55 30 1 3 | 210 140 | (+) 31624 | -0.007063 | | 1 1 2 1 | 55 30 1 3 | 210 140 | (-) 31624 | 0.007245 | | 1 1 2 1 | 49 31 1 3 | 204 141 | (-) 31844 | 0.011706 | | 1 1 2 1 | 53 31 1 3 | 208 141 | (-) 31848 | 0.007066 | | 1 1 2 1 | 54 31 1 3 | 209 141 | (-) 31849 | -0.008747 | | 1 1 2 1 | 45 33 1 3 | 200 143 | (-) 32292 | 0.006842 | | 4 1 3 1 | 1 30 1 3 | 211 140 | (-) 31625 | -0.005421 | | 4 1 3 1 | 3 31 1 3 | 213 141 | (-) 31853 | 0.004768 | | 4 1 3 1 | 6 31 1 3 | 216 141 | (-) 31856 | -0.007528 | | 4 1 3 1 | 10 31 1 3 | 220 141 | (-) 31860 | -0.005171 | | 4 3 1 1 | 7 16 3 3 | 39 78 | (-) 87135 | 0.009619 | | 4 3 1 1 | 8 16 3 3 | 40 78 | (-) 87136 | -0.009398 | | 4 3 1 1 | 9 16 3 3 | 41 78 | (-) 87137 | 0.007202 | | 4 3 1 1 | 2 19 5 3 | 66 81 | (-) 87588 | 0.005671 | | 4 3 1 1 | 10 10 5 4 | 74 103 | (-) 90720 | -0.005111 | | 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | -0.004964 | | 4 1 1 3 | 15 7 3 1 | 47 178 | (-) 101343 | 0.006790 | | 4 1 1 3 | 16 7 3 1 | 48 178 | (-) 101344 | -0.005972 | | 4 1 1 3 | 1 7 4 1 | 49 178 | (-) 101345 | 0.005460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.198581 Printed all double excitations greater than 0.004756 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4167640420 11.3407264728 2 0.5372165029 14.6184046652 3 0.6588179148 17.9273474043 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.240727824630639 @@ 3 2 -112.120275363736781 @@ 3 3 -111.998673951859274 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3407 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0737 % Double Excitation Contribution : 4.9263 % ||T1||/||T2|| : 4.3931 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.941946 | | 3 1 | 2 5 | 126 | | -0.197379 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.050831 | | 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.054080 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.068409 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.098324 | | 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | 0.073075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.195011 Printed all double excitations greater than 0.044390 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3069 % Double Excitation Contribution : 3.6931 % ||T1||/||T2|| : 5.1066 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.212873 | | 3 1 | 2 5 | 126 | | 0.930385 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.040159 | | 3 1 1 1 | 16 23 5 4 | 140 188 | 42402 | 0.049997 | | 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | 0.072173 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.049183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.196272 Printed all double excitations greater than 0.038435 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0159 % Double Excitation Contribution : 4.9841 % ||T1||/||T2|| : 4.3662 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.860783 | | 3 1 | 2 4 | 95 | | -0.361384 | | 3 1 | 3 4 | 96 | | 0.231081 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.060611 | | 3 1 1 1 | 10 31 1 3 | 10 141 | 31650 | 0.055061 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.047237 | | 1 1 3 1 | 34 30 1 3 | 205 140 | 31619 | 0.050442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.194952 Printed all double excitations greater than 0.044650 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3496737867 9.5151077590 2 0.4947269313 13.4622046068 3 0.6259028002 17.0316815747 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.307818079931948 @@ 3 2 -112.162764935361281 @@ 3 3 -112.031589066454416 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2337 % Double Excitation Contribution (+/-): 0.1131 % / 0.6531 % ||T1||/||T2|| : 11.3799 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.807781 | | 3 1 | 2 5 | 126 | | -0.514525 | | 3 1 | 3 5 | 127 | | 0.260218 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.020959 | | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.019723 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.028953 | | 1 1 3 1 | 34 21 1 4 | 205 186 | (-) 42015 | -0.023114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.199232 Printed all double excitations greater than 0.017507 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8816 % Double Excitation Contribution (+/-): 0.1701 % / 0.9483 % ||T1||/||T2|| : 9.4027 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.554270 | | 3 1 | 2 5 | 126 | | 0.792504 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.026303 | | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.027013 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.030851 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.025793 | | 1 1 3 1 | 34 21 1 4 | 205 186 | (-) 42015 | -0.022505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.198878 Printed all double excitations greater than 0.021151 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5862 % Double Excitation Contribution (+/-): 0.3326 % / 1.0812 % ||T1||/||T2|| : 8.3506 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.784911 | | 3 1 | 2 4 | 95 | | -0.514745 | | 3 1 | 3 4 | 96 | | 0.270240 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 39 5 2 | 153 94 | (-) 21171 | -0.006513 | | 3 1 1 1 | 11 30 2 3 | 42 140 | (-) 31456 | 0.006759 | | 3 1 1 1 | 16 30 2 3 | 47 140 | (+) 31461 | 0.005489 | | 3 1 1 1 | 23 30 2 3 | 54 140 | (+) 31468 | -0.005340 | | 3 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | -0.020003 | | 3 1 1 1 | 2 30 4 3 | 95 140 | (-) 31509 | 0.009144 | | 3 1 1 1 | 4 30 4 3 | 97 140 | (-) 31511 | -0.011708 | | 3 1 1 1 | 5 30 4 3 | 98 140 | (-) 31512 | 0.015883 | | 3 1 1 1 | 7 30 4 3 | 100 140 | (-) 31514 | -0.006575 | | 3 1 1 1 | 9 30 4 3 | 102 140 | (-) 31516 | -0.008339 | | 3 1 1 1 | 12 30 4 3 | 105 140 | (-) 31519 | 0.013325 | | 3 1 1 1 | 16 30 4 3 | 109 140 | (-) 31523 | 0.008029 | | 3 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | -0.010064 | | 3 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | -0.007143 | | 3 1 1 1 | 27 30 5 3 | 151 140 | (-) 31565 | 0.005111 | | 3 1 1 1 | 28 30 5 3 | 152 140 | (-) 31566 | -0.007033 | | 3 1 1 1 | 30 30 5 3 | 154 140 | (-) 31568 | -0.007695 | | 3 1 1 1 | 31 30 5 3 | 155 140 | (-) 31569 | 0.008518 | | 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.016874 | | 3 1 1 1 | 9 31 1 3 | 9 141 | (-) 31649 | 0.015025 | | 3 1 1 1 | 10 31 1 3 | 10 141 | (+) 31650 | 0.015026 | | 3 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | -0.021345 | | 3 1 1 1 | 11 31 1 3 | 11 141 | (+) 31651 | -0.009545 | | 3 1 1 1 | 11 31 1 3 | 11 141 | (-) 31651 | 0.012856 | | 3 1 1 1 | 15 31 1 3 | 15 141 | (+) 31655 | -0.007063 | | 3 1 1 1 | 15 31 1 3 | 15 141 | (-) 31655 | 0.007245 | | 3 1 1 1 | 16 31 1 3 | 16 141 | (-) 31656 | -0.005421 | | 3 1 1 1 | 2 32 2 3 | 33 142 | (-) 31899 | 0.010227 | | 3 1 1 1 | 3 32 2 3 | 34 142 | (-) 31900 | -0.007131 | | 3 1 1 1 | 6 32 2 3 | 37 142 | (-) 31903 | 0.005703 | | 3 1 1 1 | 26 32 3 3 | 88 142 | (-) 31954 | 0.012386 | | 3 1 1 1 | 27 32 3 3 | 89 142 | (-) 31955 | -0.014906 | | 3 1 1 1 | 28 32 3 3 | 90 142 | (-) 31956 | 0.014307 | | 3 1 1 1 | 29 32 3 3 | 91 142 | (-) 31957 | 0.008513 | | 3 1 1 1 | 30 32 3 3 | 92 142 | (-) 31958 | -0.006484 | | 3 1 1 1 | 2 32 4 3 | 95 142 | (-) 31961 | -0.005140 | | 3 1 1 1 | 26 32 4 3 | 119 142 | (-) 31985 | 0.006253 | | 3 1 1 1 | 27 32 4 3 | 120 142 | (-) 31986 | -0.012795 | | 3 1 1 1 | 28 32 4 3 | 121 142 | (-) 31987 | 0.013348 | | 3 1 1 1 | 29 32 4 3 | 122 142 | (+) 31988 | 0.005430 | | 3 1 1 1 | 29 32 4 3 | 122 142 | (-) 31988 | -0.008000 | | 3 1 1 1 | 30 32 4 3 | 123 142 | (-) 31989 | -0.006868 | | 3 1 1 1 | 2 32 5 3 | 126 142 | (-) 31992 | -0.005215 | | 3 1 1 1 | 20 33 5 3 | 144 143 | (-) 32236 | -0.007152 | | 3 1 1 1 | 21 33 5 3 | 145 143 | (-) 32237 | 0.007088 | | 3 1 1 1 | 5 34 1 3 | 5 144 | (-) 32323 | 0.006842 | | 3 1 1 1 | 22 35 4 3 | 115 145 | (-) 32659 | -0.004902 | | 3 1 1 1 | 17 36 5 3 | 141 146 | (-) 32911 | -0.007236 | | 3 1 1 1 | 22 36 5 3 | 146 146 | (-) 32916 | -0.006666 | | 3 1 1 1 | 19 38 4 3 | 112 148 | (-) 33334 | -0.005420 | | 3 1 1 1 | 20 21 5 4 | 144 186 | (+) 41954 | -0.005858 | | 3 1 1 1 | 21 21 5 4 | 145 186 | (+) 41955 | -0.007138 | | 3 1 1 1 | 22 21 5 4 | 146 186 | (+) 41956 | -0.007934 | | 3 1 1 1 | 23 21 5 4 | 147 186 | (-) 41957 | -0.009619 | | 3 1 1 1 | 24 21 5 4 | 148 186 | (+) 41958 | -0.009049 | | 3 1 1 1 | 26 21 5 4 | 150 186 | (+) 41960 | -0.005849 | | 3 1 1 1 | 27 21 5 4 | 151 186 | (+) 41961 | 0.006391 | | 3 1 1 1 | 29 21 5 4 | 153 186 | (+) 41963 | 0.004795 | | 3 1 1 1 | 29 23 1 4 | 29 188 | (+) 42291 | 0.008651 | | 3 1 1 1 | 1 23 2 4 | 32 188 | (-) 42294 | 0.009398 | | 3 1 1 1 | 2 23 2 4 | 33 188 | (+) 42295 | 0.007235 | | 3 1 1 1 | 8 23 2 4 | 39 188 | (-) 42301 | -0.005671 | | 3 1 1 1 | 16 24 5 4 | 140 189 | (+) 42628 | -0.007146 | | 3 1 1 1 | 17 24 5 4 | 141 189 | (+) 42629 | 0.005703 | | 3 1 1 1 | 19 24 5 4 | 143 189 | (-) 42631 | -0.007202 | | 4 1 2 1 | 1 39 1 2 | 156 94 | (-) 21174 | -0.005784 | | 4 1 2 1 | 8 30 1 3 | 163 140 | (-) 31577 | -0.005010 | | 1 1 3 1 | 13 39 1 2 | 184 94 | (-) 21202 | -0.005702 | | 1 1 3 1 | 16 39 1 2 | 187 94 | (-) 21205 | -0.005701 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.021335 | | 1 1 3 1 | 33 30 1 3 | 204 140 | (-) 31618 | 0.017399 | | 1 1 3 1 | 34 30 1 3 | 205 140 | (-) 31619 | -0.022766 | | 1 1 3 1 | 35 30 1 3 | 206 140 | (-) 31620 | -0.013395 | | 1 1 3 1 | 36 30 1 3 | 207 140 | (-) 31621 | 0.005140 | | 1 1 3 1 | 39 30 1 3 | 210 140 | (-) 31624 | 0.007665 | | 1 1 3 1 | 40 30 1 3 | 211 140 | (-) 31625 | -0.005902 | | 1 1 3 1 | 33 31 1 3 | 204 141 | (-) 31844 | 0.011706 | | 1 1 3 1 | 37 31 1 3 | 208 141 | (-) 31848 | 0.007066 | | 1 1 3 1 | 38 31 1 3 | 209 141 | (-) 31849 | -0.008747 | | 1 1 3 1 | 42 31 1 3 | 213 141 | (-) 31853 | 0.004768 | | 1 1 3 1 | 45 31 1 3 | 216 141 | (-) 31856 | -0.007528 | | 1 1 3 1 | 49 31 1 3 | 220 141 | (-) 31860 | -0.005171 | | 1 1 3 1 | 29 33 1 3 | 200 143 | (-) 32292 | 0.008825 | | 4 2 1 1 | 7 16 3 3 | 39 78 | (-) 87135 | 0.009619 | | 4 2 1 1 | 8 16 3 3 | 40 78 | (-) 87136 | -0.009398 | | 4 2 1 1 | 9 16 3 3 | 41 78 | (-) 87137 | 0.007202 | | 4 2 1 1 | 2 19 5 3 | 66 81 | (-) 87588 | 0.005671 | | 4 2 1 1 | 10 10 5 4 | 74 103 | (-) 90720 | -0.005111 | | 4 2 1 1 | 1 5 1 5 | 1 129 | (+) 94339 | -0.008550 | | 4 2 1 1 | 1 5 1 5 | 1 129 | (-) 94339 | -0.005460 | | 4 2 1 1 | 3 5 1 5 | 3 129 | (+) 94341 | 0.004848 | | 4 2 1 1 | 5 5 1 5 | 5 129 | (+) 94343 | 0.005269 | | 4 2 1 1 | 9 8 2 5 | 25 132 | (+) 94789 | 0.006059 | | 3 2 2 1 | 2 6 1 5 | 82 130 | (+) 94562 | 0.008473 | | 3 2 2 1 | 3 6 1 5 | 83 130 | (+) 94563 | -0.009385 | | 3 2 2 1 | 4 6 1 5 | 84 130 | (+) 94564 | 0.010042 | | 3 2 2 1 | 5 6 1 5 | 85 130 | (+) 94565 | 0.005250 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.015816 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | -0.004964 | | 2 2 3 1 | 30 4 1 5 | 141 128 | (+) 94337 | 0.010347 | | 2 2 3 1 | 30 4 1 5 | 141 128 | (-) 94337 | 0.006790 | | 2 2 3 1 | 31 4 1 5 | 142 128 | (+) 94338 | -0.017350 | | 2 2 3 1 | 31 4 1 5 | 142 128 | (-) 94338 | -0.005972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.198581 Printed all double excitations greater than 0.004756 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 99072 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6929875818 18.8571513415 2 0.6933472055 18.8669371985 3 0.7249078304 19.7257454910 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -111.964504284855010 @@ 4 2 -111.964144661215130 @@ 4 3 -111.932584036225478 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3953 % Double Excitation Contribution : 3.6047 % ||T1||/||T2|| : 5.1712 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.571529 | | 2 3 | 2 1 | 113 | | -0.337334 | | 3 2 | 1 1 | 81 | | -0.571529 | | 3 2 | 2 1 | 82 | | 0.337334 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 3 | 95 63 | 14107 | -0.008044 | | 3 2 1 1 | 3 1 5 3 | 127 63 | 14139 | 0.008054 | | 3 2 1 1 | 1 2 3 4 | 63 95 | 21307 | 0.008044 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.025811 | | 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.017273 | | 3 2 1 1 | 5 1 5 5 | 129 125 | 28153 | -0.009669 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.025811 | | 3 2 1 1 | 1 3 3 5 | 63 127 | 28539 | -0.008054 | | 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.017273 | | 3 2 1 1 | 1 5 5 5 | 125 129 | 29053 | 0.009669 | | 4 2 2 1 | 9 1 1 3 | 164 63 | 14176 | -0.010403 | | 4 2 2 1 | 2 1 1 5 | 157 125 | 28181 | -0.008272 | | 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | 0.017200 | | 4 2 2 1 | 11 1 1 5 | 166 125 | 28190 | -0.008630 | | 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | -0.015723 | | 4 2 2 1 | 11 2 1 5 | 166 126 | 28416 | 0.009620 | | 4 2 2 1 | 4 3 1 5 | 159 127 | 28635 | 0.011739 | | 1 2 3 1 | 41 1 1 3 | 212 63 | 14224 | -0.010403 | | 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | -0.017200 | | 1 2 3 1 | 42 1 1 5 | 213 125 | 28237 | 0.008630 | | 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | 0.015723 | | 1 2 3 1 | 42 2 1 5 | 213 126 | 28463 | -0.009620 | | 1 2 3 1 | 40 3 1 5 | 211 127 | 28687 | -0.011739 | | 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | 0.017200 | | 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | -0.015723 | | 3 1 1 2 | 3 1 5 1 | 127 156 | 35157 | 0.011739 | | 3 1 1 2 | 1 2 3 1 | 63 157 | 35319 | 0.010403 | | 3 1 1 2 | 1 3 5 1 | 125 158 | 35607 | -0.008630 | | 3 1 1 2 | 2 3 5 1 | 126 158 | 35608 | 0.009620 | | 3 1 1 2 | 1 18 5 1 | 125 173 | 38997 | 0.008272 | | 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | 0.017200 | | 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | -0.015723 | | 3 1 1 2 | 3 20 5 1 | 127 175 | 39451 | 0.011739 | | 3 1 1 2 | 1 25 3 1 | 63 180 | 40517 | -0.010403 | | 3 1 1 2 | 1 27 5 1 | 125 182 | 41031 | -0.008630 | | 3 1 1 2 | 2 27 5 1 | 126 182 | 41032 | 0.009620 | | 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | -0.011934 | | 4 1 1 1 | 8 45 1 3 | 8 155 | 72952 | 0.009233 | | 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | -0.015459 | | 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | 0.012907 | | 4 1 1 1 | 9 27 1 4 | 9 192 | 78207 | 0.007805 | | 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | -0.011751 | | 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | -0.025940 | | 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | -0.011842 | | 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | 0.011934 | | 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | -0.011634 | | 4 1 1 1 | 1 27 5 4 | 65 192 | 78263 | -0.018422 | | 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | 0.015251 | | 4 1 1 1 | 10 27 5 4 | 74 192 | 78272 | -0.008316 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.026477 | | 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | 0.008607 | | 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | -0.024768 | | 4 1 1 1 | 6 28 1 4 | 6 193 | 78346 | 0.009375 | | 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | 0.010405 | | 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | 0.014147 | | 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | -0.010838 | | 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | 0.017536 | | 4 1 1 1 | 14 30 2 4 | 30 195 | 78654 | -0.008489 | | 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | 0.012257 | | 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | -0.010838 | | 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | 0.013377 | | 4 1 1 1 | 2 45 3 5 | 34 265 | 88598 | -0.008104 | | 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | 0.011934 | | 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | 0.011634 | | 4 1 1 1 | 4 46 1 5 | 4 266 | 88710 | 0.018422 | | 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | -0.015251 | | 4 1 1 1 | 13 46 1 5 | 13 266 | 88719 | 0.008316 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.026477 | | 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | -0.008607 | | 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | 0.024768 | | 4 1 1 1 | 8 46 4 5 | 56 266 | 88762 | 0.009375 | | 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | -0.010405 | | 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | -0.008558 | | 4 1 1 1 | 6 48 4 5 | 54 268 | 89044 | -0.009233 | | 4 1 1 1 | 7 48 4 5 | 55 268 | 89045 | -0.008458 | | 4 1 1 1 | 2 51 2 5 | 18 271 | 89434 | -0.008496 | | 4 1 1 1 | 5 55 5 5 | 69 275 | 90053 | 0.008659 | | 4 1 1 1 | 10 55 5 5 | 74 275 | 90058 | 0.008783 | | 3 1 2 1 | 15 26 1 4 | 95 191 | 78151 | 0.008104 | | 3 1 2 1 | 30 32 1 4 | 110 197 | 79018 | 0.008496 | | 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | 0.015459 | | 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | -0.012907 | | 3 1 2 1 | 10 45 1 5 | 90 265 | 88654 | -0.007805 | | 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | 0.011751 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.026477 | | 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | 0.028854 | | 3 1 2 1 | 7 46 1 5 | 87 266 | 88793 | -0.009505 | | 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | -0.013926 | | 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.012257 | | 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | 0.010838 | | 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | -0.013377 | | 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | 0.011934 | | 2 1 3 1 | 8 44 1 3 | 119 154 | 72921 | -0.009233 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.026477 | | 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | -0.028854 | | 2 1 3 1 | 6 27 1 4 | 117 192 | 78315 | -0.009505 | | 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | 0.013926 | | 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | 0.008558 | | 2 1 3 1 | 4 29 1 4 | 115 194 | 78597 | -0.009233 | | 2 1 3 1 | 5 29 1 4 | 116 194 | 78598 | 0.008458 | | 2 1 3 1 | 19 36 1 4 | 130 201 | 79606 | -0.008659 | | 2 1 3 1 | 24 36 1 4 | 135 201 | 79611 | -0.008783 | | 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | 0.025940 | | 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.011842 | | 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.014147 | | 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | 0.010838 | | 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | -0.017536 | | 2 1 3 1 | 31 48 1 5 | 142 268 | 89132 | 0.008489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.196362 Printed all double excitations greater than 0.007594 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8165 % Double Excitation Contribution : 6.1835 % ||T1||/||T2|| : 3.8951 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.566891 | | 2 3 | 2 1 | 113 | | -0.326497 | | 3 2 | 1 1 | 81 | | 0.566891 | | 3 2 | 2 1 | 82 | | -0.326497 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.072364 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.073488 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.073488 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.056378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9355 Printed all single excitations greater than 0.193718 Printed all double excitations greater than 0.049733 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0983 % Double Excitation Contribution : 5.9017 % ||T1||/||T2|| : 3.9930 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.959746 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.072412 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.056563 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.056563 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.054900 | | 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.069600 | | 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | 0.082526 | | 4 1 1 1 | 3 44 5 3 | 67 154 | 72869 | -0.051288 | | 4 1 1 1 | 5 44 5 3 | 69 154 | 72871 | 0.068521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.194009 Printed all double excitations greater than 0.048587 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 198002 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6623669090 18.0239204496 2 0.6871494809 18.6982885341 3 0.7158264252 19.4786278831 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -111.995124957636648 @@ 4 2 -111.970342385779873 @@ 4 3 -111.941665441492162 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.0239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0982 % Double Excitation Contribution (+/-): 0.1958 % / 0.7061 % ||T1||/||T2|| : 10.4825 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.516240 | | 2 3 | 2 1 | 113 | | -0.346737 | | 2 3 | 3 1 | 114 | | 0.199924 | | 3 2 | 1 1 | 81 | | 0.516240 | | 3 2 | 2 1 | 82 | | -0.346737 | | 3 2 | 3 1 | 83 | | 0.199924 | | 4 1 | 1 5 | 65 | | -0.337524 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.007043 | | 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | 0.005271 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.007043 | | 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | -0.005271 | | 4 2 2 1 | 9 1 1 3 | 164 63 | (-) 14176 | -0.004069 | | 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | -0.005265 | | 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | 0.005006 | | 4 2 2 1 | 4 3 1 5 | 159 127 | (-) 28635 | -0.004513 | | 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | -0.004686 | | 1 2 3 1 | 40 2 1 5 | 211 126 | (+) 28461 | 0.006391 | | 1 2 3 1 | 42 2 1 5 | 213 126 | (-) 28463 | -0.003864 | | 3 1 1 2 | 2 1 5 1 | 126 156 | (+) 35156 | 0.006391 | | 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | 0.004686 | | 3 1 1 2 | 2 3 5 1 | 126 158 | (-) 35608 | 0.003864 | | 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | -0.005265 | | 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | 0.005006 | | 3 1 1 2 | 3 20 5 1 | 127 175 | (-) 39451 | -0.004513 | | 3 1 1 2 | 1 25 3 1 | 63 180 | (-) 40517 | -0.004069 | | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | -0.008276 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.012177 | | 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | -0.005754 | | 4 1 1 1 | 5 44 5 3 | 69 154 | (-) 72871 | 0.009413 | | 4 1 1 1 | 10 44 5 3 | 74 154 | (-) 72876 | -0.005733 | | 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | 0.009148 | | 4 1 1 1 | 11 45 1 3 | 11 155 | (-) 72955 | 0.005002 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | 0.006038 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | -0.006802 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | -0.004218 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.005617 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.003943 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.005138 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.007739 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | -0.010894 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.005908 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.005414 | | 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | 0.005391 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | 0.005950 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | -0.005435 | | 4 1 1 1 | 1 27 5 4 | 65 192 | (+) 78263 | 0.005535 | | 4 1 1 1 | 1 27 5 4 | 65 192 | (-) 78263 | -0.007695 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | -0.005391 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | 0.006698 | | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.008873 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | 0.007515 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | -0.009898 | | 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | -0.004509 | | 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | 0.004491 | | 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.006891 | | 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | -0.004068 | | 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | 0.008279 | | 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.005183 | | 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | -0.005012 | | 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | 0.006804 | | 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | -0.005391 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | 0.005950 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | -0.005435 | | 4 1 1 1 | 4 46 1 5 | 4 266 | (+) 88710 | 0.005535 | | 4 1 1 1 | 4 46 1 5 | 4 266 | (-) 88710 | -0.007695 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | -0.005391 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | 0.006698 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.008873 | | 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | -0.009898 | | 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | 0.004491 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | 0.004359 | | 4 1 1 1 | 6 48 4 5 | 54 268 | (-) 89044 | 0.004475 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | -0.004475 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | 0.004438 | | 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | -0.007515 | | 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | -0.004509 | | 4 1 1 1 | 5 55 5 5 | 69 275 | (-) 90053 | -0.004413 | | 4 1 1 1 | 10 55 5 5 | 74 275 | (-) 90058 | -0.004330 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | 0.006038 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | -0.006802 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | -0.004218 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.005617 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | 0.003943 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.005138 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.011547 | | 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | -0.013247 | | 3 1 2 1 | 7 46 1 5 | 87 266 | (-) 88793 | 0.004701 | | 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | 0.006276 | | 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.005183 | | 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | -0.005012 | | 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | 0.006804 | | 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | 0.009148 | | 2 1 3 1 | 11 44 1 3 | 122 154 | (-) 72924 | 0.005002 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.011547 | | 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | -0.013247 | | 2 1 3 1 | 6 27 1 4 | 117 192 | (-) 78315 | -0.004701 | | 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | 0.006276 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | 0.004359 | | 2 1 3 1 | 4 29 1 4 | 115 194 | (-) 78597 | -0.004475 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | -0.004475 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | 0.004438 | | 2 1 3 1 | 19 36 1 4 | 130 201 | (-) 79606 | -0.004413 | | 2 1 3 1 | 24 36 1 4 | 135 201 | (-) 79611 | -0.004330 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | 0.007739 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | -0.010894 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.005908 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.005414 | | 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.006891 | | 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | -0.004068 | | 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.008279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.199096 Printed all double excitations greater than 0.003799 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.6983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2470 % Double Excitation Contribution (+/-): 0.2368 % / 1.5162 % ||T1||/||T2|| : 7.4864 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.572078 | | 2 3 | 2 1 | 113 | | 0.346904 | | 3 2 | 1 1 | 81 | | 0.572078 | | 3 2 | 2 1 | 82 | | -0.346904 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.034799 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.035928 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.035928 | | 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | 0.028319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9486 Printed all single excitations greater than 0.198239 Printed all double excitations greater than 0.026480 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8223 % Double Excitation Contribution (+/-): 0.1415 % / 1.0363 % ||T1||/||T2|| : 9.1603 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.933769 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.026785 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.037311 | | 4 1 1 1 | 5 44 5 3 | 69 154 | (-) 72871 | -0.028050 | | 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | -0.022550 | | 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | -0.022550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9359 Printed all single excitations greater than 0.198819 Printed all double excitations greater than 0.021705 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 337 Number of t2 amplitudes : 118408 Total number of amplitudes in ccsd : 118745 Iter. 1: Coupled cluster RSTAR energy : -112.6574918666685079 Iter. 1: Coupled cluster CC3 energy : -112.6692887926626412 Iter. 2: Coupled cluster CC3 energy : -112.6692560167270756 Iter. 3: Coupled cluster CC3 energy : -112.6695055280234925 Iter. 4: Coupled cluster CC3 energy : -112.6695344249017836 Iter. 5: Coupled cluster CC3 energy : -112.6695270003018123 Iter. 6: Coupled cluster CC3 energy : -112.6695279372616625 Iter. 7: Coupled cluster CC3 energy : -112.6695278972243557 Iter. 8: Coupled cluster CC3 energy : -112.6695278786857131 Iter. 9: Coupled cluster CC3 energy : -112.6695278706382766 CC3 energy converged to within 0.10D-07 is -112.669527870638 Final 2-norm of the CC vector function: 2.71023752D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.2256471792 Total RSTAR energy: -112.6574918667 Total CC3 energy: -112.6695278706 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 118745 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.632469 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4436152996 12.0713863593 2 0.4872671189 13.2592127845 3 0.6288934337 17.1130608528 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.225912571021041 @@ 1 2 -112.182260751768098 @@ 1 3 -112.040634436891565 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2643 % Double Excitation Contribution : 5.7357 % ||T1||/||T2|| : 4.0540 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.960281 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.074211 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.093677 | | 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | 0.068023 | | 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.079582 | | 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.079582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.194180 Printed all double excitations greater than 0.047899 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5125 % Double Excitation Contribution : 4.4875 % ||T1||/||T2|| : 4.6135 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.962906 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.059651 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.110547 | | 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | 0.076930 | | 2 1 2 1 | 2 2 1 5 | 277 222 | 38448 | 0.048894 | | 3 1 3 1 | 2 2 1 5 | 308 222 | 47500 | 0.048894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.195461 Printed all double excitations greater than 0.042367 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9538 % Double Excitation Contribution : 6.0462 % ||T1||/||T2|| : 3.9420 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 223 | | 0.950437 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.063771 | | 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | 0.105426 | | 1 1 1 1 | 7 3 5 5 | 227 223 | 25874 | 0.075943 | | 2 1 2 1 | 2 3 1 5 | 277 223 | 38449 | 0.079723 | | 3 1 3 1 | 2 3 1 5 | 308 223 | 47501 | 0.079723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.193859 Printed all double excitations greater than 0.049178 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= 0.628893 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.443618 12.071454 2 0.487268 13.259241 3 0.628897 17.113148 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.040631221222313 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2643 % Double Excitation Contribution : 5.7357 % ||T1||/||T2|| : 4.0540 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.960281 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.074211 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.093677 | | 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | 0.068023 | | 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.079582 | | 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.079582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.194180 Printed all double excitations greater than 0.047899 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5125 % Double Excitation Contribution : 4.4875 % ||T1||/||T2|| : 4.6135 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.962906 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.059652 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.110547 | | 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | 0.076929 | | 2 1 2 1 | 2 2 1 5 | 277 222 | 38448 | 0.048894 | | 3 1 3 1 | 2 2 1 5 | 308 222 | 47500 | 0.048894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.195461 Printed all double excitations greater than 0.042367 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9538 % Double Excitation Contribution : 6.0462 % ||T1||/||T2|| : 3.9420 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 223 | | 0.950438 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.063771 | | 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | 0.105426 | | 1 1 1 1 | 7 3 5 5 | 227 223 | 25874 | 0.075943 | | 2 1 2 1 | 2 3 1 5 | 277 223 | 38449 | 0.079723 | | 3 1 3 1 | 2 3 1 5 | 308 223 | 47501 | 0.079723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.193859 Printed all double excitations greater than 0.049178 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= 0.487268 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.443828 12.077174 2 0.487401 13.262848 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= 0.487401 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.443828 12.077172 2 0.487401 13.262846 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 -112.182127215892692 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3227 % Double Excitation Contribution : 5.6773 % ||T1||/||T2|| : 4.0760 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.960588 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.073453 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.093106 | | 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | 0.067883 | | 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.079087 | | 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.079087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.194240 Printed all double excitations greater than 0.047654 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5447 % Double Excitation Contribution : 4.4553 % ||T1||/||T2|| : 4.6309 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.963058 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.059352 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.110088 | | 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | 0.076843 | | 2 1 2 1 | 2 2 1 5 | 277 222 | 38448 | 0.048571 | | 3 1 3 1 | 2 2 1 5 | 308 222 | 47500 | 0.048571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.195494 Printed all double excitations greater than 0.042215 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.443828 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.443889 12.078840 Converged root to diff. -0.000061 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.225638659234988 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3389 % Double Excitation Contribution : 5.6611 % ||T1||/||T2|| : 4.0822 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.960668 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.073245 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.092942 | | 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | 0.067846 | | 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.078949 | | 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.078949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.194256 Printed all double excitations greater than 0.047586 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 237153 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.617209 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4149664347 11.2918110900 2 0.4533483399 12.3362358586 3 0.6141753372 16.7125610733 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.254561435897372 @@ 1 2 -112.216179530715010 @@ 1 3 -112.055352533420418 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8967 % Double Excitation Contribution (+/-): 0.2111 % / 0.8922 % ||T1||/||T2|| : 9.4678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.831510 | | 1 1 | 2 5 | 222 | | -0.512981 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.024170 | | 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | 0.026608 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.031938 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.031938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.198894 Printed all double excitations greater than 0.021007 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7505 % Double Excitation Contribution (+/-): 0.1823 % / 1.0672 % ||T1||/||T2|| : 8.8901 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.491459 | | 1 1 | 2 5 | 222 | | 0.830793 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.051876 | | 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | 0.030518 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.023135 | | 2 1 2 1 | 2 2 1 5 | 277 222 | (-) 38448 | 0.022836 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.023135 | | 3 1 3 1 | 2 2 1 5 | 308 222 | (-) 47500 | 0.022836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.198747 Printed all double excitations greater than 0.022356 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3374 % Double Excitation Contribution (+/-): 0.3070 % / 1.3556 % ||T1||/||T2|| : 7.6906 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 223 | | 0.935043 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.035452 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.041171 | | 1 1 1 1 | 7 3 5 5 | 227 223 | (-) 25874 | 0.029777 | | 2 1 2 1 | 2 3 1 5 | 277 223 | (-) 38449 | 0.037829 | | 3 1 3 1 | 2 3 1 5 | 308 223 | (-) 47501 | 0.037829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9386 Printed all single excitations greater than 0.198330 Printed all double excitations greater than 0.025789 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= 0.614175 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.414967 11.291816 2 0.453347 12.336202 3 0.614174 16.712525 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.055353865152199 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8967 % Double Excitation Contribution (+/-): 0.2111 % / 0.8922 % ||T1||/||T2|| : 9.4678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.831517 | | 1 1 | 2 5 | 222 | | -0.512969 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.024171 | | 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | 0.026609 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.031938 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.031938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.198894 Printed all double excitations greater than 0.021007 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7505 % Double Excitation Contribution (+/-): 0.1823 % / 1.0672 % ||T1||/||T2|| : 8.8901 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.491456 | | 1 1 | 2 5 | 222 | | 0.830796 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.051876 | | 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | 0.030518 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.023135 | | 2 1 2 1 | 2 2 1 5 | 277 222 | (-) 38448 | 0.022836 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.023135 | | 3 1 3 1 | 2 2 1 5 | 308 222 | (-) 47500 | 0.022836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.198747 Printed all double excitations greater than 0.022356 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3374 % Double Excitation Contribution (+/-): 0.3070 % / 1.3556 % ||T1||/||T2|| : 7.6906 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 223 | | 0.935043 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.035452 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.041171 | | 1 1 1 1 | 7 3 5 5 | 227 223 | (-) 25874 | 0.029777 | | 2 1 2 1 | 2 3 1 5 | 277 223 | (-) 38449 | 0.037829 | | 3 1 3 1 | 2 3 1 5 | 308 223 | (-) 47501 | 0.037829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9386 Printed all single excitations greater than 0.198330 Printed all double excitations greater than 0.025789 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= 0.453347 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.415145 11.296657 2 0.453480 12.339815 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= 0.453480 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.415145 11.296657 2 0.453480 12.339816 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 -112.216047968892397 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9073 % Double Excitation Contribution (+/-): 0.2089 % / 0.8838 % ||T1||/||T2|| : 9.5141 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.831048 | | 1 1 | 2 5 | 222 | | -0.513838 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.023916 | | 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | 0.026511 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.031720 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.031720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.198904 Printed all double excitations greater than 0.020906 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7623 % Double Excitation Contribution (+/-): 0.1807 % / 1.0570 % ||T1||/||T2|| : 8.9326 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.493144 | | 1 1 | 2 5 | 222 | | 0.829830 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.051468 | | 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | 0.030431 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.023035 | | 2 1 2 1 | 2 2 1 5 | 277 222 | (-) 38448 | 0.022674 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.023035 | | 3 1 3 1 | 2 2 1 5 | 308 222 | (-) 47500 | 0.022674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.198758 Printed all double excitations greater than 0.022251 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.415145 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.415182 11.297677 Converged root to diff. -0.000037 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.254345877321825 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9091 % Double Excitation Contribution (+/-): 0.2086 % / 0.8823 % ||T1||/||T2|| : 9.5220 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.831067 | | 1 1 | 2 5 | 222 | | -0.513822 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.023882 | | 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | 0.026501 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.031685 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.031685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.198906 Printed all double excitations greater than 0.020889 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.658818 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4138281528 11.2608368640 2 0.5347552738 14.5514312143 3 0.6565488533 17.8656031007 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.255699717790861 @@ 2 2 -112.134772596814315 @@ 2 3 -112.012979017301973 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0657 % Double Excitation Contribution : 5.9343 % ||T1||/||T2|| : 3.9813 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.938131 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.062173 | | 2 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.058857 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.079600 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.108167 | | 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | 0.076032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.193975 Printed all double excitations greater than 0.048721 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4932 % Double Excitation Contribution : 4.5068 % ||T1||/||T2|| : 4.6031 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.207258 | | 2 1 | 2 5 | 126 | | 0.928025 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.044066 | | 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | 0.082405 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.056164 | | 1 1 2 1 | 16 23 1 4 | 171 188 | 42433 | 0.057546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.195441 Printed all double excitations greater than 0.042459 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3370 % Double Excitation Contribution : 6.6630 % ||T1||/||T2|| : 3.7428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.852375 | | 2 1 | 2 4 | 95 | | -0.359449 | | 2 1 | 3 4 | 96 | | 0.230653 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 31 30 3 3 | 93 140 | 31507 | 0.053731 | | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.059820 | | 2 1 1 1 | 10 31 1 3 | 10 141 | 31650 | 0.059509 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.074736 | | 1 1 2 1 | 49 30 1 3 | 204 140 | 31618 | -0.053516 | | 1 1 2 1 | 50 30 1 3 | 205 140 | 31619 | 0.064399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.193222 Printed all double excitations greater than 0.051626 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= 0.656549 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.413830 11.260900 2 0.534758 14.551502 3 0.656546 17.865537 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.012981444845607 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0657 % Double Excitation Contribution : 5.9343 % ||T1||/||T2|| : 3.9813 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.938130 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.062173 | | 2 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.058857 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.079600 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.108167 | | 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | 0.076032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.193975 Printed all double excitations greater than 0.048721 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4932 % Double Excitation Contribution : 4.5068 % ||T1||/||T2|| : 4.6031 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.207254 | | 2 1 | 2 5 | 126 | | 0.928025 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.044066 | | 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | 0.082405 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.056163 | | 1 1 2 1 | 16 23 1 4 | 171 188 | 42433 | 0.057546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.195441 Printed all double excitations greater than 0.042459 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3370 % Double Excitation Contribution : 6.6630 % ||T1||/||T2|| : 3.7428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.852375 | | 2 1 | 2 4 | 95 | | -0.359448 | | 2 1 | 3 4 | 96 | | 0.230653 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 31 30 3 3 | 93 140 | 31507 | 0.053731 | | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.059820 | | 2 1 1 1 | 10 31 1 3 | 10 141 | 31650 | 0.059509 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.074736 | | 1 1 2 1 | 49 30 1 3 | 204 140 | 31618 | -0.053516 | | 1 1 2 1 | 50 30 1 3 | 205 140 | 31619 | 0.064399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.193222 Printed all double excitations greater than 0.051626 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= 0.534758 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.413986 11.265123 2 0.534927 14.556091 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= 0.534927 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.413986 11.265119 2 0.534926 14.556086 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.134601522252723 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1072 % Double Excitation Contribution : 5.8928 % ||T1||/||T2|| : 3.9962 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.938329 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.061864 | | 2 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.058540 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.079023 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.107699 | | 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | 0.075940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.194018 Printed all double excitations greater than 0.048550 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5246 % Double Excitation Contribution : 4.4754 % ||T1||/||T2|| : 4.6200 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.207233 | | 2 1 | 2 5 | 126 | | 0.928175 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.043931 | | 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | 0.082088 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.055779 | | 1 1 2 1 | 16 23 1 4 | 171 188 | 42433 | 0.057301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.195473 Printed all double excitations greater than 0.042310 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.413986 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.414130 11.269053 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.414130 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.414130 11.269049 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.255397917658840 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1441 % Double Excitation Contribution : 5.8559 % ||T1||/||T2|| : 4.0096 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.938522 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.061590 | | 2 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.058262 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.078523 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.107292 | | 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | 0.075859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.194056 Printed all double excitations greater than 0.048398 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.625903 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3484018875 9.4804976215 2 0.4924523199 13.4003092817 3 0.6244012383 16.9908219978 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.321125983090141 @@ 2 2 -112.177075550746196 @@ 2 3 -112.045126632293417 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0885 % Double Excitation Contribution (+/-): 0.1333 % / 0.7782 % ||T1||/||T2|| : 10.4262 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.809956 | | 2 1 | 2 5 | 126 | | -0.510704 | | 2 1 | 3 5 | 127 | | 0.258570 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.024120 | | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.022883 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.031826 | | 1 1 2 1 | 50 21 1 4 | 205 186 | (-) 42015 | -0.024183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.199086 Printed all double excitations greater than 0.019095 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6334 % Double Excitation Contribution (+/-): 0.2089 % / 1.1577 % ||T1||/||T2|| : 8.4954 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.549099 | | 2 1 | 2 5 | 126 | | 0.794779 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.030347 | | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.031572 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.034247 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.028313 | | 1 1 2 1 | 16 23 1 4 | 171 188 | (-) 42433 | -0.023928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.198629 Printed all double excitations greater than 0.023381 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1232 % Double Excitation Contribution (+/-): 0.4525 % / 1.4243 % ||T1||/||T2|| : 7.2307 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.784823 | | 2 1 | 2 4 | 95 | | -0.509907 | | 2 1 | 3 4 | 96 | | 0.271830 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 39 5 2 | 153 94 | (-) 21171 | -0.006449 | | 2 1 1 1 | 11 30 2 3 | 42 140 | (-) 31456 | 0.007346 | | 2 1 1 1 | 16 30 2 3 | 47 140 | (+) 31461 | 0.005866 | | 2 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | -0.025227 | | 2 1 1 1 | 2 30 4 3 | 95 140 | (-) 31509 | 0.010806 | | 2 1 1 1 | 4 30 4 3 | 97 140 | (-) 31511 | -0.013254 | | 2 1 1 1 | 5 30 4 3 | 98 140 | (-) 31512 | 0.018259 | | 2 1 1 1 | 7 30 4 3 | 100 140 | (-) 31514 | -0.007059 | | 2 1 1 1 | 9 30 4 3 | 102 140 | (-) 31516 | -0.009308 | | 2 1 1 1 | 12 30 4 3 | 105 140 | (-) 31519 | 0.013955 | | 2 1 1 1 | 16 30 4 3 | 109 140 | (-) 31523 | 0.008433 | | 2 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | -0.013515 | | 2 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | -0.008920 | | 2 1 1 1 | 27 30 5 3 | 151 140 | (-) 31565 | -0.006041 | | 2 1 1 1 | 28 30 5 3 | 152 140 | (-) 31566 | -0.008340 | | 2 1 1 1 | 30 30 5 3 | 154 140 | (-) 31568 | -0.009407 | | 2 1 1 1 | 31 30 5 3 | 155 140 | (-) 31569 | 0.009605 | | 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.020527 | | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.026996 | | 2 1 1 1 | 9 31 1 3 | 9 141 | (+) 31649 | -0.013298 | | 2 1 1 1 | 9 31 1 3 | 9 141 | (-) 31649 | 0.021843 | | 2 1 1 1 | 10 31 1 3 | 10 141 | (+) 31650 | 0.020781 | | 2 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | -0.026939 | | 2 1 1 1 | 11 31 1 3 | 11 141 | (+) 31651 | -0.009628 | | 2 1 1 1 | 11 31 1 3 | 11 141 | (-) 31651 | 0.015098 | | 2 1 1 1 | 12 31 1 3 | 12 141 | (-) 31652 | 0.006063 | | 2 1 1 1 | 15 31 1 3 | 15 141 | (-) 31655 | 0.007821 | | 2 1 1 1 | 16 31 1 3 | 16 141 | (-) 31656 | -0.006047 | | 2 1 1 1 | 2 32 2 3 | 33 142 | (-) 31899 | 0.012700 | | 2 1 1 1 | 3 32 2 3 | 34 142 | (-) 31900 | -0.008260 | | 2 1 1 1 | 6 32 2 3 | 37 142 | (-) 31903 | 0.006665 | | 2 1 1 1 | 26 32 3 3 | 88 142 | (-) 31954 | 0.007444 | | 2 1 1 1 | 27 32 3 3 | 89 142 | (-) 31955 | -0.015462 | | 2 1 1 1 | 28 32 3 3 | 90 142 | (-) 31956 | 0.015071 | | 2 1 1 1 | 29 32 3 3 | 91 142 | (+) 31957 | -0.006276 | | 2 1 1 1 | 29 32 3 3 | 91 142 | (-) 31957 | 0.008711 | | 2 1 1 1 | 30 32 3 3 | 92 142 | (-) 31958 | -0.007851 | | 2 1 1 1 | 26 32 4 3 | 119 142 | (+) 31985 | -0.010578 | | 2 1 1 1 | 26 32 4 3 | 119 142 | (-) 31985 | 0.015184 | | 2 1 1 1 | 27 32 4 3 | 120 142 | (+) 31986 | 0.011759 | | 2 1 1 1 | 27 32 4 3 | 120 142 | (-) 31986 | -0.018278 | | 2 1 1 1 | 28 32 4 3 | 121 142 | (+) 31987 | -0.011703 | | 2 1 1 1 | 28 32 4 3 | 121 142 | (-) 31987 | 0.016522 | | 2 1 1 1 | 29 32 4 3 | 122 142 | (+) 31988 | 0.005791 | | 2 1 1 1 | 29 32 4 3 | 122 142 | (-) 31988 | -0.009414 | | 2 1 1 1 | 30 32 4 3 | 123 142 | (-) 31989 | -0.007543 | | 2 1 1 1 | 20 33 5 3 | 144 143 | (-) 32236 | -0.008624 | | 2 1 1 1 | 21 33 5 3 | 145 143 | (-) 32237 | 0.008091 | | 2 1 1 1 | 4 34 1 3 | 4 144 | (-) 32322 | -0.005485 | | 2 1 1 1 | 5 34 1 3 | 5 144 | (+) 32323 | -0.007356 | | 2 1 1 1 | 5 34 1 3 | 5 144 | (-) 32323 | 0.010557 | | 2 1 1 1 | 22 35 3 3 | 84 145 | (-) 32628 | 0.005847 | | 2 1 1 1 | 17 36 5 3 | 141 146 | (-) 32911 | -0.008203 | | 2 1 1 1 | 22 36 5 3 | 146 146 | (-) 32916 | -0.007285 | | 2 1 1 1 | 19 38 3 3 | 81 148 | (-) 33303 | -0.006012 | | 2 1 1 1 | 20 21 5 4 | 144 186 | (+) 41954 | -0.007359 | | 2 1 1 1 | 21 21 5 4 | 145 186 | (+) 41955 | -0.009864 | | 2 1 1 1 | 22 21 5 4 | 146 186 | (+) 41956 | -0.009708 | | 2 1 1 1 | 23 21 5 4 | 147 186 | (-) 41957 | 0.011232 | | 2 1 1 1 | 24 21 5 4 | 148 186 | (+) 41958 | -0.010621 | | 2 1 1 1 | 26 21 5 4 | 150 186 | (+) 41960 | -0.007219 | | 2 1 1 1 | 27 21 5 4 | 151 186 | (+) 41961 | 0.007196 | | 2 1 1 1 | 29 23 1 4 | 29 188 | (+) 42291 | 0.010839 | | 2 1 1 1 | 1 23 2 4 | 32 188 | (-) 42294 | -0.010862 | | 2 1 1 1 | 2 23 2 4 | 33 188 | (+) 42295 | 0.008330 | | 2 1 1 1 | 8 23 2 4 | 39 188 | (-) 42301 | 0.006072 | | 2 1 1 1 | 16 24 5 4 | 140 189 | (+) 42628 | -0.008567 | | 2 1 1 1 | 17 24 5 4 | 141 189 | (+) 42629 | 0.006624 | | 2 1 1 1 | 19 24 5 4 | 143 189 | (-) 42631 | 0.008128 | | 1 1 2 1 | 1 39 1 2 | 156 94 | (-) 21174 | -0.006290 | | 1 1 2 1 | 29 39 1 2 | 184 94 | (-) 21202 | -0.007303 | | 1 1 2 1 | 32 39 1 2 | 187 94 | (-) 21205 | -0.006391 | | 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | -0.021392 | | 1 1 2 1 | 49 30 1 3 | 204 140 | (-) 31618 | 0.018667 | | 1 1 2 1 | 50 30 1 3 | 205 140 | (+) 31619 | 0.017925 | | 1 1 2 1 | 50 30 1 3 | 205 140 | (-) 31619 | -0.024975 | | 1 1 2 1 | 51 30 1 3 | 206 140 | (+) 31620 | 0.010994 | | 1 1 2 1 | 51 30 1 3 | 206 140 | (-) 31620 | -0.014385 | | 1 1 2 1 | 55 30 1 3 | 210 140 | (+) 31624 | -0.007231 | | 1 1 2 1 | 55 30 1 3 | 210 140 | (-) 31624 | 0.007342 | | 1 1 2 1 | 49 31 1 3 | 204 141 | (-) 31844 | 0.014488 | | 1 1 2 1 | 53 31 1 3 | 208 141 | (-) 31848 | 0.007954 | | 1 1 2 1 | 54 31 1 3 | 209 141 | (-) 31849 | -0.009844 | | 1 1 2 1 | 45 33 1 3 | 200 143 | (-) 32292 | 0.007986 | | 4 1 3 1 | 1 30 1 3 | 211 140 | (-) 31625 | -0.005538 | | 4 1 3 1 | 6 31 1 3 | 216 141 | (-) 31856 | -0.007805 | | 4 3 1 1 | 7 16 3 3 | 39 78 | (-) 87135 | 0.011232 | | 4 3 1 1 | 8 16 3 3 | 40 78 | (-) 87136 | -0.010862 | | 4 3 1 1 | 9 16 3 3 | 41 78 | (-) 87137 | 0.008128 | | 4 3 1 1 | 2 19 5 3 | 66 81 | (-) 87588 | 0.006072 | | 4 3 1 1 | 10 10 5 4 | 74 103 | (-) 90720 | -0.006041 | | 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | -0.005925 | | 4 1 1 3 | 15 7 3 1 | 47 178 | (-) 101343 | 0.008258 | | 4 1 1 3 | 16 7 3 1 | 48 178 | (-) 101344 | -0.006851 | | 4 1 1 3 | 1 7 4 1 | 49 178 | (-) 101345 | 0.006202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.198114 Printed all double excitations greater than 0.005480 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= 0.624401 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.348402 9.480514 2 0.492452 13.400308 3 0.624397 16.990701 Converged root to diff. 0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.045131091724073 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0885 % Double Excitation Contribution (+/-): 0.1333 % / 0.7782 % ||T1||/||T2|| : 10.4262 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.809957 | | 2 1 | 2 5 | 126 | | -0.510702 | | 2 1 | 3 5 | 127 | | 0.258569 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.024120 | | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.022883 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.031826 | | 1 1 2 1 | 50 21 1 4 | 205 186 | (-) 42015 | -0.024183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.199086 Printed all double excitations greater than 0.019095 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6334 % Double Excitation Contribution (+/-): 0.2089 % / 1.1577 % ||T1||/||T2|| : 8.4954 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.549094 | | 2 1 | 2 5 | 126 | | 0.794782 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.030347 | | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.031572 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.034247 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.028313 | | 1 1 2 1 | 16 23 1 4 | 171 188 | (-) 42433 | -0.023928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.198629 Printed all double excitations greater than 0.023381 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1232 % Double Excitation Contribution (+/-): 0.4525 % / 1.4243 % ||T1||/||T2|| : 7.2307 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.784823 | | 2 1 | 2 4 | 95 | | -0.509907 | | 2 1 | 3 4 | 96 | | 0.271830 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 39 5 2 | 153 94 | (-) 21171 | -0.006449 | | 2 1 1 1 | 11 30 2 3 | 42 140 | (-) 31456 | 0.007346 | | 2 1 1 1 | 16 30 2 3 | 47 140 | (+) 31461 | 0.005866 | | 2 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | -0.025227 | | 2 1 1 1 | 2 30 4 3 | 95 140 | (-) 31509 | 0.010806 | | 2 1 1 1 | 4 30 4 3 | 97 140 | (-) 31511 | -0.013254 | | 2 1 1 1 | 5 30 4 3 | 98 140 | (-) 31512 | 0.018259 | | 2 1 1 1 | 7 30 4 3 | 100 140 | (-) 31514 | -0.007059 | | 2 1 1 1 | 9 30 4 3 | 102 140 | (-) 31516 | -0.009308 | | 2 1 1 1 | 12 30 4 3 | 105 140 | (-) 31519 | 0.013955 | | 2 1 1 1 | 16 30 4 3 | 109 140 | (-) 31523 | 0.008433 | | 2 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | -0.013515 | | 2 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | -0.008920 | | 2 1 1 1 | 27 30 5 3 | 151 140 | (-) 31565 | -0.006041 | | 2 1 1 1 | 28 30 5 3 | 152 140 | (-) 31566 | -0.008340 | | 2 1 1 1 | 30 30 5 3 | 154 140 | (-) 31568 | -0.009407 | | 2 1 1 1 | 31 30 5 3 | 155 140 | (-) 31569 | 0.009605 | | 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.020527 | | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.026996 | | 2 1 1 1 | 9 31 1 3 | 9 141 | (+) 31649 | -0.013298 | | 2 1 1 1 | 9 31 1 3 | 9 141 | (-) 31649 | 0.021843 | | 2 1 1 1 | 10 31 1 3 | 10 141 | (+) 31650 | 0.020781 | | 2 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | -0.026939 | | 2 1 1 1 | 11 31 1 3 | 11 141 | (+) 31651 | -0.009628 | | 2 1 1 1 | 11 31 1 3 | 11 141 | (-) 31651 | 0.015098 | | 2 1 1 1 | 12 31 1 3 | 12 141 | (-) 31652 | 0.006063 | | 2 1 1 1 | 15 31 1 3 | 15 141 | (-) 31655 | 0.007821 | | 2 1 1 1 | 16 31 1 3 | 16 141 | (-) 31656 | -0.006047 | | 2 1 1 1 | 2 32 2 3 | 33 142 | (-) 31899 | 0.012700 | | 2 1 1 1 | 3 32 2 3 | 34 142 | (-) 31900 | -0.008260 | | 2 1 1 1 | 6 32 2 3 | 37 142 | (-) 31903 | 0.006665 | | 2 1 1 1 | 26 32 3 3 | 88 142 | (-) 31954 | 0.007444 | | 2 1 1 1 | 27 32 3 3 | 89 142 | (-) 31955 | -0.015462 | | 2 1 1 1 | 28 32 3 3 | 90 142 | (-) 31956 | 0.015071 | | 2 1 1 1 | 29 32 3 3 | 91 142 | (+) 31957 | -0.006276 | | 2 1 1 1 | 29 32 3 3 | 91 142 | (-) 31957 | 0.008711 | | 2 1 1 1 | 30 32 3 3 | 92 142 | (-) 31958 | -0.007851 | | 2 1 1 1 | 26 32 4 3 | 119 142 | (+) 31985 | -0.010578 | | 2 1 1 1 | 26 32 4 3 | 119 142 | (-) 31985 | 0.015184 | | 2 1 1 1 | 27 32 4 3 | 120 142 | (+) 31986 | 0.011759 | | 2 1 1 1 | 27 32 4 3 | 120 142 | (-) 31986 | -0.018278 | | 2 1 1 1 | 28 32 4 3 | 121 142 | (+) 31987 | -0.011703 | | 2 1 1 1 | 28 32 4 3 | 121 142 | (-) 31987 | 0.016522 | | 2 1 1 1 | 29 32 4 3 | 122 142 | (+) 31988 | 0.005791 | | 2 1 1 1 | 29 32 4 3 | 122 142 | (-) 31988 | -0.009414 | | 2 1 1 1 | 30 32 4 3 | 123 142 | (-) 31989 | -0.007543 | | 2 1 1 1 | 20 33 5 3 | 144 143 | (-) 32236 | -0.008624 | | 2 1 1 1 | 21 33 5 3 | 145 143 | (-) 32237 | 0.008091 | | 2 1 1 1 | 4 34 1 3 | 4 144 | (-) 32322 | -0.005485 | | 2 1 1 1 | 5 34 1 3 | 5 144 | (+) 32323 | -0.007356 | | 2 1 1 1 | 5 34 1 3 | 5 144 | (-) 32323 | 0.010557 | | 2 1 1 1 | 22 35 3 3 | 84 145 | (-) 32628 | 0.005847 | | 2 1 1 1 | 17 36 5 3 | 141 146 | (-) 32911 | -0.008203 | | 2 1 1 1 | 22 36 5 3 | 146 146 | (-) 32916 | -0.007285 | | 2 1 1 1 | 19 38 3 3 | 81 148 | (-) 33303 | -0.006012 | | 2 1 1 1 | 20 21 5 4 | 144 186 | (+) 41954 | -0.007359 | | 2 1 1 1 | 21 21 5 4 | 145 186 | (+) 41955 | -0.009864 | | 2 1 1 1 | 22 21 5 4 | 146 186 | (+) 41956 | -0.009708 | | 2 1 1 1 | 23 21 5 4 | 147 186 | (-) 41957 | 0.011232 | | 2 1 1 1 | 24 21 5 4 | 148 186 | (+) 41958 | -0.010621 | | 2 1 1 1 | 26 21 5 4 | 150 186 | (+) 41960 | -0.007219 | | 2 1 1 1 | 27 21 5 4 | 151 186 | (+) 41961 | 0.007196 | | 2 1 1 1 | 29 23 1 4 | 29 188 | (+) 42291 | 0.010839 | | 2 1 1 1 | 1 23 2 4 | 32 188 | (-) 42294 | -0.010862 | | 2 1 1 1 | 2 23 2 4 | 33 188 | (+) 42295 | 0.008330 | | 2 1 1 1 | 8 23 2 4 | 39 188 | (-) 42301 | 0.006072 | | 2 1 1 1 | 16 24 5 4 | 140 189 | (+) 42628 | -0.008567 | | 2 1 1 1 | 17 24 5 4 | 141 189 | (+) 42629 | 0.006624 | | 2 1 1 1 | 19 24 5 4 | 143 189 | (-) 42631 | 0.008128 | | 1 1 2 1 | 1 39 1 2 | 156 94 | (-) 21174 | -0.006290 | | 1 1 2 1 | 29 39 1 2 | 184 94 | (-) 21202 | -0.007303 | | 1 1 2 1 | 32 39 1 2 | 187 94 | (-) 21205 | -0.006391 | | 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | -0.021392 | | 1 1 2 1 | 49 30 1 3 | 204 140 | (-) 31618 | 0.018667 | | 1 1 2 1 | 50 30 1 3 | 205 140 | (+) 31619 | 0.017925 | | 1 1 2 1 | 50 30 1 3 | 205 140 | (-) 31619 | -0.024975 | | 1 1 2 1 | 51 30 1 3 | 206 140 | (+) 31620 | 0.010994 | | 1 1 2 1 | 51 30 1 3 | 206 140 | (-) 31620 | -0.014385 | | 1 1 2 1 | 55 30 1 3 | 210 140 | (+) 31624 | -0.007231 | | 1 1 2 1 | 55 30 1 3 | 210 140 | (-) 31624 | 0.007342 | | 1 1 2 1 | 49 31 1 3 | 204 141 | (-) 31844 | 0.014488 | | 1 1 2 1 | 53 31 1 3 | 208 141 | (-) 31848 | 0.007954 | | 1 1 2 1 | 54 31 1 3 | 209 141 | (-) 31849 | -0.009844 | | 1 1 2 1 | 45 33 1 3 | 200 143 | (-) 32292 | 0.007986 | | 4 1 3 1 | 1 30 1 3 | 211 140 | (-) 31625 | -0.005538 | | 4 1 3 1 | 6 31 1 3 | 216 141 | (-) 31856 | -0.007805 | | 4 3 1 1 | 7 16 3 3 | 39 78 | (-) 87135 | 0.011232 | | 4 3 1 1 | 8 16 3 3 | 40 78 | (-) 87136 | -0.010862 | | 4 3 1 1 | 9 16 3 3 | 41 78 | (-) 87137 | 0.008128 | | 4 3 1 1 | 2 19 5 3 | 66 81 | (-) 87588 | 0.006072 | | 4 3 1 1 | 10 10 5 4 | 74 103 | (-) 90720 | -0.006041 | | 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | -0.005925 | | 4 1 1 3 | 15 7 3 1 | 47 178 | (-) 101343 | 0.008258 | | 4 1 1 3 | 16 7 3 1 | 48 178 | (-) 101344 | -0.006851 | | 4 1 1 3 | 1 7 4 1 | 49 178 | (-) 101345 | 0.006202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.198114 Printed all double excitations greater than 0.005480 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= 0.492452 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.348537 9.484183 2 0.492603 13.404416 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= 0.492603 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.348537 9.484181 2 0.492603 13.404416 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.176924636914421 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0936 % Double Excitation Contribution (+/-): 0.1327 % / 0.7737 % ||T1||/||T2|| : 10.4560 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.809973 | | 2 1 | 2 5 | 126 | | -0.510738 | | 2 1 | 3 5 | 127 | | 0.258547 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.024010 | | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.022724 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.031687 | | 1 1 2 1 | 50 21 1 4 | 205 186 | (-) 42015 | -0.024151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.199092 Printed all double excitations greater than 0.019041 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6440 % Double Excitation Contribution (+/-): 0.2074 % / 1.1487 % ||T1||/||T2|| : 8.5291 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.549004 | | 2 1 | 2 5 | 126 | | 0.794900 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.030175 | | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.031367 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.034100 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.028140 | | 1 1 2 1 | 50 21 1 4 | 205 186 | (-) 42015 | -0.023307 | | 1 1 2 1 | 16 23 1 4 | 171 188 | (-) 42433 | -0.023821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.198639 Printed all double excitations greater than 0.023290 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.348537 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.348676 9.487954 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.348676 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.348676 9.487953 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 -112.320852000419549 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0987 % Double Excitation Contribution (+/-): 0.1321 % / 0.7692 % ||T1||/||T2|| : 10.4858 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.810030 | | 2 1 | 2 5 | 126 | | -0.510720 | | 2 1 | 3 5 | 127 | | 0.258502 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.023900 | | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.022572 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.031552 | | 1 1 2 1 | 50 21 1 4 | 205 186 | (-) 42015 | -0.024118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.199097 Printed all double excitations greater than 0.018987 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.658818 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4138281528 11.2608368640 2 0.5347552738 14.5514312143 3 0.6565488533 17.8656031007 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.255699717790847 @@ 3 2 -112.134772596814457 @@ 3 3 -112.012979017301959 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0657 % Double Excitation Contribution : 5.9343 % ||T1||/||T2|| : 3.9813 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.938131 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.058857 | | 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.062173 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.079600 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.108167 | | 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | 0.076032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.193975 Printed all double excitations greater than 0.048721 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4932 % Double Excitation Contribution : 4.5068 % ||T1||/||T2|| : 4.6031 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.207258 | | 3 1 | 2 5 | 126 | | 0.928025 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.044066 | | 3 1 1 1 | 16 23 5 4 | 140 188 | 42402 | 0.057546 | | 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | 0.082405 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.056164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.195441 Printed all double excitations greater than 0.042459 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3370 % Double Excitation Contribution : 6.6630 % ||T1||/||T2|| : 3.7428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.852375 | | 3 1 | 2 4 | 95 | | -0.359449 | | 3 1 | 3 4 | 96 | | 0.230653 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 31 30 3 3 | 93 140 | 31507 | 0.053731 | | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.074736 | | 3 1 1 1 | 9 31 1 3 | 9 141 | 31649 | -0.053516 | | 3 1 1 1 | 10 31 1 3 | 10 141 | 31650 | 0.064399 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.059820 | | 1 1 3 1 | 34 30 1 3 | 205 140 | 31619 | 0.059509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.193222 Printed all double excitations greater than 0.051626 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= 0.656549 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.413830 11.260900 2 0.534758 14.551502 3 0.656546 17.865537 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.012981444845593 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0657 % Double Excitation Contribution : 5.9343 % ||T1||/||T2|| : 3.9813 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.938130 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.058857 | | 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.062173 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.079600 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.108167 | | 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | 0.076032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.193975 Printed all double excitations greater than 0.048721 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4932 % Double Excitation Contribution : 4.5068 % ||T1||/||T2|| : 4.6031 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.207254 | | 3 1 | 2 5 | 126 | | 0.928025 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.044066 | | 3 1 1 1 | 16 23 5 4 | 140 188 | 42402 | 0.057546 | | 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | 0.082405 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.056163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.195441 Printed all double excitations greater than 0.042459 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3370 % Double Excitation Contribution : 6.6630 % ||T1||/||T2|| : 3.7428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.852375 | | 3 1 | 2 4 | 95 | | -0.359448 | | 3 1 | 3 4 | 96 | | 0.230653 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 31 30 3 3 | 93 140 | 31507 | 0.053731 | | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.074736 | | 3 1 1 1 | 9 31 1 3 | 9 141 | 31649 | -0.053516 | | 3 1 1 1 | 10 31 1 3 | 10 141 | 31650 | 0.064399 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.059820 | | 1 1 3 1 | 34 30 1 3 | 205 140 | 31619 | 0.059509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.193222 Printed all double excitations greater than 0.051626 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= 0.534758 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.413986 11.265123 2 0.534927 14.556091 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= 0.534927 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.413986 11.265119 2 0.534926 14.556086 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.134601522252879 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1072 % Double Excitation Contribution : 5.8928 % ||T1||/||T2|| : 3.9962 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.938329 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.058540 | | 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.061864 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.079023 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.107699 | | 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | 0.075940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.194018 Printed all double excitations greater than 0.048550 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5246 % Double Excitation Contribution : 4.4754 % ||T1||/||T2|| : 4.6200 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.207233 | | 3 1 | 2 5 | 126 | | 0.928175 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.043931 | | 3 1 1 1 | 16 23 5 4 | 140 188 | 42402 | 0.057301 | | 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | 0.082088 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.055779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.195473 Printed all double excitations greater than 0.042310 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.413986 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.414130 11.269053 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.414130 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.414130 11.269049 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.255397917658826 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1441 % Double Excitation Contribution : 5.8559 % ||T1||/||T2|| : 4.0096 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.938522 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.058262 | | 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.061590 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.078523 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.107292 | | 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | 0.075859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.194056 Printed all double excitations greater than 0.048398 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.625903 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3484018875 9.4804976215 2 0.4924523199 13.4003092817 3 0.6244012383 16.9908219978 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.321125983090127 @@ 3 2 -112.177075550746324 @@ 3 3 -112.045126632293403 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0885 % Double Excitation Contribution (+/-): 0.1333 % / 0.7782 % ||T1||/||T2|| : 10.4262 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.809956 | | 3 1 | 2 5 | 126 | | -0.510704 | | 3 1 | 3 5 | 127 | | 0.258570 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.024120 | | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.022883 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.031826 | | 1 1 3 1 | 34 21 1 4 | 205 186 | (-) 42015 | -0.024183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.199086 Printed all double excitations greater than 0.019095 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6334 % Double Excitation Contribution (+/-): 0.2089 % / 1.1577 % ||T1||/||T2|| : 8.4954 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.549099 | | 3 1 | 2 5 | 126 | | 0.794779 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.030347 | | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.031572 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.034247 | | 3 1 1 1 | 16 23 5 4 | 140 188 | (-) 42402 | -0.023928 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.028313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.198629 Printed all double excitations greater than 0.023381 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1232 % Double Excitation Contribution (+/-): 0.4525 % / 1.4243 % ||T1||/||T2|| : 7.2307 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.784823 | | 3 1 | 2 4 | 95 | | -0.509907 | | 3 1 | 3 4 | 96 | | 0.271830 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 39 5 2 | 153 94 | (-) 21171 | -0.007303 | | 3 1 1 1 | 11 30 2 3 | 42 140 | (-) 31456 | 0.007346 | | 3 1 1 1 | 16 30 2 3 | 47 140 | (+) 31461 | 0.005866 | | 3 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | -0.025227 | | 3 1 1 1 | 2 30 4 3 | 95 140 | (-) 31509 | 0.010806 | | 3 1 1 1 | 4 30 4 3 | 97 140 | (-) 31511 | -0.013254 | | 3 1 1 1 | 5 30 4 3 | 98 140 | (-) 31512 | 0.018259 | | 3 1 1 1 | 7 30 4 3 | 100 140 | (-) 31514 | -0.007059 | | 3 1 1 1 | 9 30 4 3 | 102 140 | (-) 31516 | -0.009308 | | 3 1 1 1 | 12 30 4 3 | 105 140 | (-) 31519 | 0.013955 | | 3 1 1 1 | 16 30 4 3 | 109 140 | (-) 31523 | 0.008433 | | 3 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | -0.013515 | | 3 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | -0.008920 | | 3 1 1 1 | 27 30 5 3 | 151 140 | (-) 31565 | 0.006041 | | 3 1 1 1 | 28 30 5 3 | 152 140 | (-) 31566 | -0.008340 | | 3 1 1 1 | 30 30 5 3 | 154 140 | (-) 31568 | -0.009407 | | 3 1 1 1 | 31 30 5 3 | 155 140 | (-) 31569 | 0.009605 | | 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.021392 | | 3 1 1 1 | 9 31 1 3 | 9 141 | (-) 31649 | 0.018667 | | 3 1 1 1 | 10 31 1 3 | 10 141 | (+) 31650 | 0.017925 | | 3 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | -0.024975 | | 3 1 1 1 | 11 31 1 3 | 11 141 | (+) 31651 | -0.010994 | | 3 1 1 1 | 11 31 1 3 | 11 141 | (-) 31651 | 0.014385 | | 3 1 1 1 | 15 31 1 3 | 15 141 | (+) 31655 | -0.007231 | | 3 1 1 1 | 15 31 1 3 | 15 141 | (-) 31655 | 0.007342 | | 3 1 1 1 | 16 31 1 3 | 16 141 | (-) 31656 | -0.005538 | | 3 1 1 1 | 2 32 2 3 | 33 142 | (-) 31899 | 0.012700 | | 3 1 1 1 | 3 32 2 3 | 34 142 | (-) 31900 | -0.008260 | | 3 1 1 1 | 6 32 2 3 | 37 142 | (-) 31903 | 0.006665 | | 3 1 1 1 | 26 32 3 3 | 88 142 | (-) 31954 | 0.015184 | | 3 1 1 1 | 27 32 3 3 | 89 142 | (-) 31955 | -0.018278 | | 3 1 1 1 | 28 32 3 3 | 90 142 | (-) 31956 | 0.016522 | | 3 1 1 1 | 29 32 3 3 | 91 142 | (-) 31957 | 0.009414 | | 3 1 1 1 | 30 32 3 3 | 92 142 | (-) 31958 | -0.007543 | | 3 1 1 1 | 26 32 4 3 | 119 142 | (-) 31985 | 0.007444 | | 3 1 1 1 | 27 32 4 3 | 120 142 | (-) 31986 | -0.015462 | | 3 1 1 1 | 28 32 4 3 | 121 142 | (-) 31987 | 0.015071 | | 3 1 1 1 | 29 32 4 3 | 122 142 | (+) 31988 | 0.006276 | | 3 1 1 1 | 29 32 4 3 | 122 142 | (-) 31988 | -0.008711 | | 3 1 1 1 | 30 32 4 3 | 123 142 | (-) 31989 | -0.007851 | | 3 1 1 1 | 20 33 5 3 | 144 143 | (-) 32236 | -0.008624 | | 3 1 1 1 | 21 33 5 3 | 145 143 | (-) 32237 | 0.008091 | | 3 1 1 1 | 5 34 1 3 | 5 144 | (-) 32323 | 0.007986 | | 3 1 1 1 | 22 35 4 3 | 115 145 | (-) 32659 | -0.005847 | | 3 1 1 1 | 17 36 5 3 | 141 146 | (-) 32911 | -0.008203 | | 3 1 1 1 | 22 36 5 3 | 146 146 | (-) 32916 | -0.007285 | | 3 1 1 1 | 19 38 4 3 | 112 148 | (-) 33334 | -0.006012 | | 3 1 1 1 | 20 21 5 4 | 144 186 | (+) 41954 | -0.007359 | | 3 1 1 1 | 21 21 5 4 | 145 186 | (+) 41955 | -0.009864 | | 3 1 1 1 | 22 21 5 4 | 146 186 | (+) 41956 | -0.009708 | | 3 1 1 1 | 23 21 5 4 | 147 186 | (-) 41957 | -0.011232 | | 3 1 1 1 | 24 21 5 4 | 148 186 | (+) 41958 | -0.010621 | | 3 1 1 1 | 26 21 5 4 | 150 186 | (+) 41960 | -0.007219 | | 3 1 1 1 | 27 21 5 4 | 151 186 | (+) 41961 | 0.007196 | | 3 1 1 1 | 29 23 1 4 | 29 188 | (+) 42291 | 0.010839 | | 3 1 1 1 | 1 23 2 4 | 32 188 | (-) 42294 | 0.010862 | | 3 1 1 1 | 2 23 2 4 | 33 188 | (+) 42295 | 0.008330 | | 3 1 1 1 | 8 23 2 4 | 39 188 | (-) 42301 | -0.006072 | | 3 1 1 1 | 16 24 5 4 | 140 189 | (+) 42628 | -0.008567 | | 3 1 1 1 | 17 24 5 4 | 141 189 | (+) 42629 | 0.006624 | | 3 1 1 1 | 19 24 5 4 | 143 189 | (-) 42631 | -0.008128 | | 4 1 2 1 | 1 39 1 2 | 156 94 | (-) 21174 | -0.006391 | | 1 1 3 1 | 13 39 1 2 | 184 94 | (-) 21202 | -0.006449 | | 1 1 3 1 | 16 39 1 2 | 187 94 | (-) 21205 | -0.006290 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.026996 | | 1 1 3 1 | 33 30 1 3 | 204 140 | (-) 31618 | 0.021843 | | 1 1 3 1 | 34 30 1 3 | 205 140 | (-) 31619 | -0.026939 | | 1 1 3 1 | 35 30 1 3 | 206 140 | (-) 31620 | -0.015098 | | 1 1 3 1 | 36 30 1 3 | 207 140 | (-) 31621 | 0.006063 | | 1 1 3 1 | 39 30 1 3 | 210 140 | (-) 31624 | 0.007821 | | 1 1 3 1 | 40 30 1 3 | 211 140 | (-) 31625 | -0.006047 | | 1 1 3 1 | 33 31 1 3 | 204 141 | (-) 31844 | 0.014488 | | 1 1 3 1 | 37 31 1 3 | 208 141 | (-) 31848 | 0.007954 | | 1 1 3 1 | 38 31 1 3 | 209 141 | (-) 31849 | -0.009844 | | 1 1 3 1 | 45 31 1 3 | 216 141 | (-) 31856 | -0.007805 | | 1 1 3 1 | 28 33 1 3 | 199 143 | (-) 32291 | -0.005485 | | 1 1 3 1 | 29 33 1 3 | 200 143 | (-) 32292 | 0.010557 | | 4 2 1 1 | 7 16 3 3 | 39 78 | (-) 87135 | 0.011232 | | 4 2 1 1 | 8 16 3 3 | 40 78 | (-) 87136 | -0.010862 | | 4 2 1 1 | 9 16 3 3 | 41 78 | (-) 87137 | 0.008128 | | 4 2 1 1 | 2 19 5 3 | 66 81 | (-) 87588 | 0.006072 | | 4 2 1 1 | 10 10 5 4 | 74 103 | (-) 90720 | -0.006041 | | 4 2 1 1 | 1 5 1 5 | 1 129 | (+) 94339 | -0.009628 | | 4 2 1 1 | 1 5 1 5 | 1 129 | (-) 94339 | -0.006202 | | 4 2 1 1 | 9 8 2 5 | 25 132 | (+) 94789 | 0.007356 | | 3 2 2 1 | 2 6 1 5 | 82 130 | (+) 94562 | 0.010578 | | 3 2 2 1 | 3 6 1 5 | 83 130 | (+) 94563 | -0.011759 | | 3 2 2 1 | 4 6 1 5 | 84 130 | (+) 94564 | 0.011703 | | 3 2 2 1 | 5 6 1 5 | 85 130 | (+) 94565 | 0.005791 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.020527 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | -0.005925 | | 2 2 3 1 | 30 4 1 5 | 141 128 | (+) 94337 | 0.013298 | | 2 2 3 1 | 30 4 1 5 | 141 128 | (-) 94337 | 0.008258 | | 2 2 3 1 | 31 4 1 5 | 142 128 | (+) 94338 | -0.020781 | | 2 2 3 1 | 31 4 1 5 | 142 128 | (-) 94338 | -0.006851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.198114 Printed all double excitations greater than 0.005480 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= 0.624401 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.348402 9.480514 2 0.492452 13.400308 3 0.624397 16.990701 Converged root to diff. 0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.045131091724059 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0885 % Double Excitation Contribution (+/-): 0.1333 % / 0.7782 % ||T1||/||T2|| : 10.4262 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.809957 | | 3 1 | 2 5 | 126 | | -0.510702 | | 3 1 | 3 5 | 127 | | 0.258569 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.024120 | | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.022883 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.031826 | | 1 1 3 1 | 34 21 1 4 | 205 186 | (-) 42015 | -0.024183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.199086 Printed all double excitations greater than 0.019095 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6334 % Double Excitation Contribution (+/-): 0.2089 % / 1.1577 % ||T1||/||T2|| : 8.4954 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.549094 | | 3 1 | 2 5 | 126 | | 0.794782 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.030347 | | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.031572 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.034247 | | 3 1 1 1 | 16 23 5 4 | 140 188 | (-) 42402 | -0.023928 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.028313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.198629 Printed all double excitations greater than 0.023381 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1232 % Double Excitation Contribution (+/-): 0.4525 % / 1.4243 % ||T1||/||T2|| : 7.2307 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.784823 | | 3 1 | 2 4 | 95 | | -0.509907 | | 3 1 | 3 4 | 96 | | 0.271830 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 39 5 2 | 153 94 | (-) 21171 | -0.007303 | | 3 1 1 1 | 11 30 2 3 | 42 140 | (-) 31456 | 0.007346 | | 3 1 1 1 | 16 30 2 3 | 47 140 | (+) 31461 | 0.005866 | | 3 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | -0.025227 | | 3 1 1 1 | 2 30 4 3 | 95 140 | (-) 31509 | 0.010806 | | 3 1 1 1 | 4 30 4 3 | 97 140 | (-) 31511 | -0.013254 | | 3 1 1 1 | 5 30 4 3 | 98 140 | (-) 31512 | 0.018259 | | 3 1 1 1 | 7 30 4 3 | 100 140 | (-) 31514 | -0.007059 | | 3 1 1 1 | 9 30 4 3 | 102 140 | (-) 31516 | -0.009308 | | 3 1 1 1 | 12 30 4 3 | 105 140 | (-) 31519 | 0.013955 | | 3 1 1 1 | 16 30 4 3 | 109 140 | (-) 31523 | 0.008433 | | 3 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | -0.013515 | | 3 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | -0.008920 | | 3 1 1 1 | 27 30 5 3 | 151 140 | (-) 31565 | 0.006041 | | 3 1 1 1 | 28 30 5 3 | 152 140 | (-) 31566 | -0.008340 | | 3 1 1 1 | 30 30 5 3 | 154 140 | (-) 31568 | -0.009407 | | 3 1 1 1 | 31 30 5 3 | 155 140 | (-) 31569 | 0.009605 | | 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.021392 | | 3 1 1 1 | 9 31 1 3 | 9 141 | (-) 31649 | 0.018667 | | 3 1 1 1 | 10 31 1 3 | 10 141 | (+) 31650 | 0.017925 | | 3 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | -0.024975 | | 3 1 1 1 | 11 31 1 3 | 11 141 | (+) 31651 | -0.010994 | | 3 1 1 1 | 11 31 1 3 | 11 141 | (-) 31651 | 0.014385 | | 3 1 1 1 | 15 31 1 3 | 15 141 | (+) 31655 | -0.007231 | | 3 1 1 1 | 15 31 1 3 | 15 141 | (-) 31655 | 0.007342 | | 3 1 1 1 | 16 31 1 3 | 16 141 | (-) 31656 | -0.005538 | | 3 1 1 1 | 2 32 2 3 | 33 142 | (-) 31899 | 0.012700 | | 3 1 1 1 | 3 32 2 3 | 34 142 | (-) 31900 | -0.008260 | | 3 1 1 1 | 6 32 2 3 | 37 142 | (-) 31903 | 0.006665 | | 3 1 1 1 | 26 32 3 3 | 88 142 | (-) 31954 | 0.015184 | | 3 1 1 1 | 27 32 3 3 | 89 142 | (-) 31955 | -0.018278 | | 3 1 1 1 | 28 32 3 3 | 90 142 | (-) 31956 | 0.016522 | | 3 1 1 1 | 29 32 3 3 | 91 142 | (-) 31957 | 0.009414 | | 3 1 1 1 | 30 32 3 3 | 92 142 | (-) 31958 | -0.007543 | | 3 1 1 1 | 26 32 4 3 | 119 142 | (-) 31985 | 0.007444 | | 3 1 1 1 | 27 32 4 3 | 120 142 | (-) 31986 | -0.015462 | | 3 1 1 1 | 28 32 4 3 | 121 142 | (-) 31987 | 0.015071 | | 3 1 1 1 | 29 32 4 3 | 122 142 | (+) 31988 | 0.006276 | | 3 1 1 1 | 29 32 4 3 | 122 142 | (-) 31988 | -0.008711 | | 3 1 1 1 | 30 32 4 3 | 123 142 | (-) 31989 | -0.007851 | | 3 1 1 1 | 20 33 5 3 | 144 143 | (-) 32236 | -0.008624 | | 3 1 1 1 | 21 33 5 3 | 145 143 | (-) 32237 | 0.008091 | | 3 1 1 1 | 5 34 1 3 | 5 144 | (-) 32323 | 0.007986 | | 3 1 1 1 | 22 35 4 3 | 115 145 | (-) 32659 | -0.005847 | | 3 1 1 1 | 17 36 5 3 | 141 146 | (-) 32911 | -0.008203 | | 3 1 1 1 | 22 36 5 3 | 146 146 | (-) 32916 | -0.007285 | | 3 1 1 1 | 19 38 4 3 | 112 148 | (-) 33334 | -0.006012 | | 3 1 1 1 | 20 21 5 4 | 144 186 | (+) 41954 | -0.007359 | | 3 1 1 1 | 21 21 5 4 | 145 186 | (+) 41955 | -0.009864 | | 3 1 1 1 | 22 21 5 4 | 146 186 | (+) 41956 | -0.009708 | | 3 1 1 1 | 23 21 5 4 | 147 186 | (-) 41957 | -0.011232 | | 3 1 1 1 | 24 21 5 4 | 148 186 | (+) 41958 | -0.010621 | | 3 1 1 1 | 26 21 5 4 | 150 186 | (+) 41960 | -0.007219 | | 3 1 1 1 | 27 21 5 4 | 151 186 | (+) 41961 | 0.007196 | | 3 1 1 1 | 29 23 1 4 | 29 188 | (+) 42291 | 0.010839 | | 3 1 1 1 | 1 23 2 4 | 32 188 | (-) 42294 | 0.010862 | | 3 1 1 1 | 2 23 2 4 | 33 188 | (+) 42295 | 0.008330 | | 3 1 1 1 | 8 23 2 4 | 39 188 | (-) 42301 | -0.006072 | | 3 1 1 1 | 16 24 5 4 | 140 189 | (+) 42628 | -0.008567 | | 3 1 1 1 | 17 24 5 4 | 141 189 | (+) 42629 | 0.006624 | | 3 1 1 1 | 19 24 5 4 | 143 189 | (-) 42631 | -0.008128 | | 4 1 2 1 | 1 39 1 2 | 156 94 | (-) 21174 | -0.006391 | | 1 1 3 1 | 13 39 1 2 | 184 94 | (-) 21202 | -0.006449 | | 1 1 3 1 | 16 39 1 2 | 187 94 | (-) 21205 | -0.006290 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.026996 | | 1 1 3 1 | 33 30 1 3 | 204 140 | (-) 31618 | 0.021843 | | 1 1 3 1 | 34 30 1 3 | 205 140 | (-) 31619 | -0.026939 | | 1 1 3 1 | 35 30 1 3 | 206 140 | (-) 31620 | -0.015098 | | 1 1 3 1 | 36 30 1 3 | 207 140 | (-) 31621 | 0.006063 | | 1 1 3 1 | 39 30 1 3 | 210 140 | (-) 31624 | 0.007821 | | 1 1 3 1 | 40 30 1 3 | 211 140 | (-) 31625 | -0.006047 | | 1 1 3 1 | 33 31 1 3 | 204 141 | (-) 31844 | 0.014488 | | 1 1 3 1 | 37 31 1 3 | 208 141 | (-) 31848 | 0.007954 | | 1 1 3 1 | 38 31 1 3 | 209 141 | (-) 31849 | -0.009844 | | 1 1 3 1 | 45 31 1 3 | 216 141 | (-) 31856 | -0.007805 | | 1 1 3 1 | 28 33 1 3 | 199 143 | (-) 32291 | -0.005485 | | 1 1 3 1 | 29 33 1 3 | 200 143 | (-) 32292 | 0.010557 | | 4 2 1 1 | 7 16 3 3 | 39 78 | (-) 87135 | 0.011232 | | 4 2 1 1 | 8 16 3 3 | 40 78 | (-) 87136 | -0.010862 | | 4 2 1 1 | 9 16 3 3 | 41 78 | (-) 87137 | 0.008128 | | 4 2 1 1 | 2 19 5 3 | 66 81 | (-) 87588 | 0.006072 | | 4 2 1 1 | 10 10 5 4 | 74 103 | (-) 90720 | -0.006041 | | 4 2 1 1 | 1 5 1 5 | 1 129 | (+) 94339 | -0.009628 | | 4 2 1 1 | 1 5 1 5 | 1 129 | (-) 94339 | -0.006202 | | 4 2 1 1 | 9 8 2 5 | 25 132 | (+) 94789 | 0.007356 | | 3 2 2 1 | 2 6 1 5 | 82 130 | (+) 94562 | 0.010578 | | 3 2 2 1 | 3 6 1 5 | 83 130 | (+) 94563 | -0.011759 | | 3 2 2 1 | 4 6 1 5 | 84 130 | (+) 94564 | 0.011703 | | 3 2 2 1 | 5 6 1 5 | 85 130 | (+) 94565 | 0.005791 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.020527 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | -0.005925 | | 2 2 3 1 | 30 4 1 5 | 141 128 | (+) 94337 | 0.013298 | | 2 2 3 1 | 30 4 1 5 | 141 128 | (-) 94337 | 0.008258 | | 2 2 3 1 | 31 4 1 5 | 142 128 | (+) 94338 | -0.020781 | | 2 2 3 1 | 31 4 1 5 | 142 128 | (-) 94338 | -0.006851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.198114 Printed all double excitations greater than 0.005480 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= 0.492452 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.348537 9.484183 2 0.492603 13.404416 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= 0.492603 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.348537 9.484181 2 0.492603 13.404416 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.176924636914549 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0936 % Double Excitation Contribution (+/-): 0.1327 % / 0.7737 % ||T1||/||T2|| : 10.4560 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.809973 | | 3 1 | 2 5 | 126 | | -0.510738 | | 3 1 | 3 5 | 127 | | 0.258547 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.024010 | | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.022724 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.031687 | | 1 1 3 1 | 34 21 1 4 | 205 186 | (-) 42015 | -0.024151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.199092 Printed all double excitations greater than 0.019041 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6440 % Double Excitation Contribution (+/-): 0.2074 % / 1.1487 % ||T1||/||T2|| : 8.5291 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.549004 | | 3 1 | 2 5 | 126 | | 0.794900 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.030175 | | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.031367 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.034100 | | 3 1 1 1 | 16 23 5 4 | 140 188 | (-) 42402 | -0.023821 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.028140 | | 1 1 3 1 | 34 21 1 4 | 205 186 | (-) 42015 | -0.023307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.198639 Printed all double excitations greater than 0.023290 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.348537 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.348676 9.487954 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.348676 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.348676 9.487953 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 -112.320852000419549 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0987 % Double Excitation Contribution (+/-): 0.1321 % / 0.7692 % ||T1||/||T2|| : 10.4858 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.810030 | | 3 1 | 2 5 | 126 | | -0.510720 | | 3 1 | 3 5 | 127 | | 0.258502 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.023900 | | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.022572 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.031552 | | 1 1 3 1 | 34 21 1 4 | 205 186 | (-) 42015 | -0.024118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.199097 Printed all double excitations greater than 0.018987 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 99072 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.724908 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6882067710 18.7270588623 2 0.6901774650 18.7806841719 3 0.7205298791 19.6066153745 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -111.981321099612018 @@ 4 2 -111.979350405684428 @@ 4 3 -111.948997991556382 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.7271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8469 % Double Excitation Contribution : 9.1531 % ||T1||/||T2|| : 3.1504 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.554271 | | 2 3 | 2 1 | 113 | | -0.317014 | | 3 2 | 1 1 | 81 | | 0.554271 | | 3 2 | 2 1 | 82 | | -0.317014 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.106353 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.099504 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.099504 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.073468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9230 Printed all single excitations greater than 0.190627 Printed all double excitations greater than 0.060508 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5085 % Double Excitation Contribution : 4.4915 % ||T1||/||T2|| : 4.6113 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.572151 | | 2 3 | 2 1 | 113 | | -0.330822 | | 3 2 | 1 1 | 81 | | -0.572151 | | 3 2 | 2 1 | 82 | | 0.330822 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 3 | 95 63 | 14107 | -0.009288 | | 3 2 1 1 | 3 1 5 3 | 127 63 | 14139 | 0.008530 | | 3 2 1 1 | 1 2 3 4 | 63 95 | 21307 | 0.009288 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.030604 | | 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.020821 | | 3 2 1 1 | 5 1 5 5 | 129 125 | 28153 | -0.011055 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.030604 | | 3 2 1 1 | 1 3 3 5 | 63 127 | 28539 | -0.008530 | | 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.020821 | | 3 2 1 1 | 1 5 5 5 | 125 129 | 29053 | 0.011055 | | 4 2 2 1 | 9 1 1 3 | 164 63 | 14176 | -0.011152 | | 4 2 2 1 | 2 1 1 5 | 157 125 | 28181 | -0.009887 | | 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | 0.019698 | | 4 2 2 1 | 11 1 1 5 | 166 125 | 28190 | -0.009166 | | 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | -0.017656 | | 4 2 2 1 | 11 2 1 5 | 166 126 | 28416 | 0.010099 | | 4 2 2 1 | 4 3 1 5 | 159 127 | 28635 | 0.012924 | | 1 2 3 1 | 41 1 1 3 | 212 63 | 14224 | -0.011152 | | 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | -0.019698 | | 1 2 3 1 | 42 1 1 5 | 213 125 | 28237 | 0.009166 | | 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | 0.017656 | | 1 2 3 1 | 42 2 1 5 | 213 126 | 28463 | -0.010099 | | 1 2 3 1 | 40 3 1 5 | 211 127 | 28687 | -0.012924 | | 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | 0.019698 | | 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | -0.017656 | | 3 1 1 2 | 3 1 5 1 | 127 156 | 35157 | 0.012924 | | 3 1 1 2 | 1 2 3 1 | 63 157 | 35319 | 0.011152 | | 3 1 1 2 | 1 3 5 1 | 125 158 | 35607 | -0.009166 | | 3 1 1 2 | 2 3 5 1 | 126 158 | 35608 | 0.010099 | | 3 1 1 2 | 1 18 5 1 | 125 173 | 38997 | 0.009887 | | 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | 0.019698 | | 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | -0.017656 | | 3 1 1 2 | 3 20 5 1 | 127 175 | 39451 | 0.012924 | | 3 1 1 2 | 1 25 3 1 | 63 180 | 40517 | -0.011152 | | 3 1 1 2 | 1 27 5 1 | 125 182 | 41031 | -0.009166 | | 3 1 1 2 | 2 27 5 1 | 126 182 | 41032 | 0.010099 | | 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | -0.013642 | | 4 1 1 1 | 8 45 1 3 | 8 155 | 72952 | 0.010306 | | 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | -0.019402 | | 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | 0.016043 | | 4 1 1 1 | 9 27 1 4 | 9 192 | 78207 | 0.008792 | | 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | -0.013269 | | 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | -0.032925 | | 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | -0.014558 | | 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | 0.013642 | | 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | -0.013416 | | 4 1 1 1 | 1 27 5 4 | 65 192 | 78263 | -0.021381 | | 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | 0.016922 | | 4 1 1 1 | 10 27 5 4 | 74 192 | 78272 | -0.008686 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.032288 | | 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | 0.009468 | | 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | -0.028619 | | 4 1 1 1 | 6 28 1 4 | 6 193 | 78346 | 0.010467 | | 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | 0.011180 | | 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | 0.016278 | | 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | -0.012084 | | 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | 0.019104 | | 4 1 1 1 | 14 30 2 4 | 30 195 | 78654 | -0.008881 | | 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | 0.014426 | | 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | -0.012084 | | 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | 0.014817 | | 4 1 1 1 | 2 45 3 5 | 34 265 | 88598 | -0.008736 | | 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | 0.013642 | | 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | 0.013416 | | 4 1 1 1 | 4 46 1 5 | 4 266 | 88710 | 0.021381 | | 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | -0.016922 | | 4 1 1 1 | 13 46 1 5 | 13 266 | 88719 | 0.008686 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.032288 | | 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | -0.009468 | | 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | 0.028619 | | 4 1 1 1 | 8 46 4 5 | 56 266 | 88762 | 0.010467 | | 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | -0.011180 | | 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | -0.009933 | | 4 1 1 1 | 6 48 4 5 | 54 268 | 89044 | -0.010306 | | 4 1 1 1 | 7 48 4 5 | 55 268 | 89045 | -0.009469 | | 4 1 1 1 | 2 51 2 5 | 18 271 | 89434 | -0.009408 | | 4 1 1 1 | 5 55 5 5 | 69 275 | 90053 | 0.009159 | | 4 1 1 1 | 10 55 5 5 | 74 275 | 90058 | 0.009175 | | 3 1 2 1 | 15 26 1 4 | 95 191 | 78151 | 0.008736 | | 3 1 2 1 | 30 32 1 4 | 110 197 | 79018 | 0.009408 | | 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | 0.019402 | | 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | -0.016043 | | 3 1 2 1 | 10 45 1 5 | 90 265 | 88654 | -0.008792 | | 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | 0.013269 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.032288 | | 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | 0.032774 | | 3 1 2 1 | 7 46 1 5 | 87 266 | 88793 | -0.010347 | | 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | -0.014829 | | 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.014426 | | 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | 0.012084 | | 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | -0.014817 | | 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | 0.013642 | | 2 1 3 1 | 8 44 1 3 | 119 154 | 72921 | -0.010306 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.032288 | | 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | -0.032774 | | 2 1 3 1 | 6 27 1 4 | 117 192 | 78315 | -0.010347 | | 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | 0.014829 | | 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | 0.009933 | | 2 1 3 1 | 4 29 1 4 | 115 194 | 78597 | -0.010306 | | 2 1 3 1 | 5 29 1 4 | 116 194 | 78598 | 0.009469 | | 2 1 3 1 | 19 36 1 4 | 130 201 | 79606 | -0.009159 | | 2 1 3 1 | 24 36 1 4 | 135 201 | 79611 | -0.009175 | | 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | 0.032925 | | 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.014558 | | 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.016278 | | 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | 0.012084 | | 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | -0.019104 | | 2 1 3 1 | 31 48 1 5 | 142 268 | 89132 | 0.008881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.195457 Printed all double excitations greater than 0.008477 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4265 % Double Excitation Contribution : 7.5735 % ||T1||/||T2|| : 3.4934 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.936706 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.095420 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.071615 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.071615 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.064752 | | 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.076528 | | 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | 0.086480 | | 4 1 1 1 | 5 44 5 3 | 69 154 | 72871 | 0.068802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.192277 Printed all double excitations greater than 0.055040 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= 0.720530 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.688213 18.727236 2 0.690181 18.780780 3 0.720536 19.606774 Converged root to diff. -0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -111.948992176465083 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.7272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8478 % Double Excitation Contribution : 9.1522 % ||T1||/||T2|| : 3.1506 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.554290 | | 2 3 | 2 1 | 113 | | -0.317017 | | 3 2 | 1 1 | 81 | | 0.554290 | | 3 2 | 2 1 | 82 | | -0.317017 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.106341 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.099495 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.099495 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.073460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9230 Printed all single excitations greater than 0.190628 Printed all double excitations greater than 0.060505 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5097 % Double Excitation Contribution : 4.4903 % ||T1||/||T2|| : 4.6120 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.572159 | | 2 3 | 2 1 | 113 | | -0.330821 | | 3 2 | 1 1 | 81 | | -0.572159 | | 3 2 | 2 1 | 82 | | 0.330821 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 3 | 95 63 | 14107 | -0.009287 | | 3 2 1 1 | 3 1 5 3 | 127 63 | 14139 | 0.008530 | | 3 2 1 1 | 1 2 3 4 | 63 95 | 21307 | 0.009287 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.030595 | | 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.020816 | | 3 2 1 1 | 5 1 5 5 | 129 125 | 28153 | -0.011052 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.030595 | | 3 2 1 1 | 1 3 3 5 | 63 127 | 28539 | -0.008530 | | 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.020816 | | 3 2 1 1 | 1 5 5 5 | 125 129 | 29053 | 0.011052 | | 4 2 2 1 | 9 1 1 3 | 164 63 | 14176 | -0.011151 | | 4 2 2 1 | 2 1 1 5 | 157 125 | 28181 | -0.009886 | | 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | 0.019696 | | 4 2 2 1 | 11 1 1 5 | 166 125 | 28190 | -0.009166 | | 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | -0.017655 | | 4 2 2 1 | 11 2 1 5 | 166 126 | 28416 | 0.010098 | | 4 2 2 1 | 4 3 1 5 | 159 127 | 28635 | 0.012923 | | 1 2 3 1 | 41 1 1 3 | 212 63 | 14224 | -0.011151 | | 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | -0.019696 | | 1 2 3 1 | 42 1 1 5 | 213 125 | 28237 | 0.009166 | | 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | 0.017655 | | 1 2 3 1 | 42 2 1 5 | 213 126 | 28463 | -0.010098 | | 1 2 3 1 | 40 3 1 5 | 211 127 | 28687 | -0.012923 | | 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | 0.019696 | | 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | -0.017655 | | 3 1 1 2 | 3 1 5 1 | 127 156 | 35157 | 0.012923 | | 3 1 1 2 | 1 2 3 1 | 63 157 | 35319 | 0.011151 | | 3 1 1 2 | 1 3 5 1 | 125 158 | 35607 | -0.009166 | | 3 1 1 2 | 2 3 5 1 | 126 158 | 35608 | 0.010098 | | 3 1 1 2 | 1 18 5 1 | 125 173 | 38997 | 0.009886 | | 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | 0.019696 | | 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | -0.017655 | | 3 1 1 2 | 3 20 5 1 | 127 175 | 39451 | 0.012923 | | 3 1 1 2 | 1 25 3 1 | 63 180 | 40517 | -0.011151 | | 3 1 1 2 | 1 27 5 1 | 125 182 | 41031 | -0.009166 | | 3 1 1 2 | 2 27 5 1 | 126 182 | 41032 | 0.010098 | | 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | -0.013641 | | 4 1 1 1 | 8 45 1 3 | 8 155 | 72952 | 0.010306 | | 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | -0.019396 | | 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | 0.016038 | | 4 1 1 1 | 9 27 1 4 | 9 192 | 78207 | 0.008790 | | 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | -0.013267 | | 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | -0.032918 | | 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | -0.014556 | | 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | 0.013641 | | 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | -0.013415 | | 4 1 1 1 | 1 27 5 4 | 65 192 | 78263 | -0.021378 | | 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | 0.016920 | | 4 1 1 1 | 10 27 5 4 | 74 192 | 78272 | -0.008686 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.032278 | | 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | 0.009467 | | 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | -0.028614 | | 4 1 1 1 | 6 28 1 4 | 6 193 | 78346 | 0.010466 | | 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | 0.011180 | | 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | 0.016274 | | 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | -0.012083 | | 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | 0.019102 | | 4 1 1 1 | 14 30 2 4 | 30 195 | 78654 | -0.008881 | | 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | 0.014422 | | 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | -0.012083 | | 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | 0.014815 | | 4 1 1 1 | 2 45 3 5 | 34 265 | 88598 | -0.008735 | | 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | 0.013641 | | 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | 0.013415 | | 4 1 1 1 | 4 46 1 5 | 4 266 | 88710 | 0.021378 | | 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | -0.016920 | | 4 1 1 1 | 13 46 1 5 | 13 266 | 88719 | 0.008686 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.032278 | | 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | -0.009467 | | 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | 0.028614 | | 4 1 1 1 | 8 46 4 5 | 56 266 | 88762 | 0.010466 | | 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | -0.011180 | | 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | -0.009933 | | 4 1 1 1 | 6 48 4 5 | 54 268 | 89044 | -0.010306 | | 4 1 1 1 | 7 48 4 5 | 55 268 | 89045 | -0.009469 | | 4 1 1 1 | 2 51 2 5 | 18 271 | 89434 | -0.009405 | | 4 1 1 1 | 5 55 5 5 | 69 275 | 90053 | 0.009157 | | 4 1 1 1 | 10 55 5 5 | 74 275 | 90058 | 0.009175 | | 3 1 2 1 | 15 26 1 4 | 95 191 | 78151 | 0.008735 | | 3 1 2 1 | 30 32 1 4 | 110 197 | 79018 | 0.009405 | | 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | 0.019396 | | 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | -0.016038 | | 3 1 2 1 | 10 45 1 5 | 90 265 | 88654 | -0.008790 | | 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | 0.013267 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.032278 | | 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | 0.032769 | | 3 1 2 1 | 7 46 1 5 | 87 266 | 88793 | -0.010346 | | 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | -0.014829 | | 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.014422 | | 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | 0.012083 | | 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | -0.014815 | | 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | 0.013641 | | 2 1 3 1 | 8 44 1 3 | 119 154 | 72921 | -0.010306 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.032278 | | 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | -0.032769 | | 2 1 3 1 | 6 27 1 4 | 117 192 | 78315 | -0.010346 | | 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | 0.014829 | | 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | 0.009933 | | 2 1 3 1 | 4 29 1 4 | 115 194 | 78597 | -0.010306 | | 2 1 3 1 | 5 29 1 4 | 116 194 | 78598 | 0.009469 | | 2 1 3 1 | 19 36 1 4 | 130 201 | 79606 | -0.009157 | | 2 1 3 1 | 24 36 1 4 | 135 201 | 79611 | -0.009175 | | 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | 0.032918 | | 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.014556 | | 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.016274 | | 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | 0.012083 | | 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | -0.019102 | | 2 1 3 1 | 31 48 1 5 | 142 268 | 89132 | 0.008881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.195458 Printed all double excitations greater than 0.008476 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4250 % Double Excitation Contribution : 7.5750 % ||T1||/||T2|| : 3.4930 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.936736 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.095441 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.071635 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.071635 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.064767 | | 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.076530 | | 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | 0.086482 | | 4 1 1 1 | 5 44 5 3 | 69 154 | 72871 | 0.068804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.192276 Printed all double excitations greater than 0.055045 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= 0.690181 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.688278 18.728989 2 0.690205 18.781425 Converged root to diff. -0.000024 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -111.979323179553205 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.7290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8878 % Double Excitation Contribution : 9.1122 % ||T1||/||T2|| : 3.1582 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.554429 | | 2 3 | 2 1 | 113 | | -0.317090 | | 3 2 | 1 1 | 81 | | 0.554429 | | 3 2 | 2 1 | 82 | | -0.317090 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.105863 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.099173 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.099173 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.073290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9231 Printed all single excitations greater than 0.190670 Printed all double excitations greater than 0.060373 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5188 % Double Excitation Contribution : 4.4812 % ||T1||/||T2|| : 4.6169 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.572201 | | 2 3 | 2 1 | 113 | | -0.330825 | | 3 2 | 1 1 | 81 | | -0.572201 | | 3 2 | 2 1 | 82 | | 0.330825 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 3 | 95 63 | 14107 | -0.009278 | | 3 2 1 1 | 3 1 5 3 | 127 63 | 14139 | 0.008528 | | 3 2 1 1 | 1 2 3 4 | 63 95 | 21307 | 0.009278 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.030546 | | 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.020782 | | 3 2 1 1 | 5 1 5 5 | 129 125 | 28153 | -0.011043 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.030546 | | 3 2 1 1 | 1 3 3 5 | 63 127 | 28539 | -0.008528 | | 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.020782 | | 3 2 1 1 | 1 5 5 5 | 125 129 | 29053 | 0.011043 | | 4 2 2 1 | 9 1 1 3 | 164 63 | 14176 | -0.011148 | | 4 2 2 1 | 2 1 1 5 | 157 125 | 28181 | -0.009871 | | 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | 0.019671 | | 4 2 2 1 | 11 1 1 5 | 166 125 | 28190 | -0.009161 | | 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | -0.017638 | | 4 2 2 1 | 11 2 1 5 | 166 126 | 28416 | 0.010094 | | 4 2 2 1 | 4 3 1 5 | 159 127 | 28635 | 0.012915 | | 1 2 3 1 | 41 1 1 3 | 212 63 | 14224 | -0.011148 | | 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | -0.019671 | | 1 2 3 1 | 42 1 1 5 | 213 125 | 28237 | 0.009161 | | 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | 0.017638 | | 1 2 3 1 | 42 2 1 5 | 213 126 | 28463 | -0.010094 | | 1 2 3 1 | 40 3 1 5 | 211 127 | 28687 | -0.012915 | | 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | 0.019671 | | 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | -0.017638 | | 3 1 1 2 | 3 1 5 1 | 127 156 | 35157 | 0.012915 | | 3 1 1 2 | 1 2 3 1 | 63 157 | 35319 | 0.011148 | | 3 1 1 2 | 1 3 5 1 | 125 158 | 35607 | -0.009161 | | 3 1 1 2 | 2 3 5 1 | 126 158 | 35608 | 0.010094 | | 3 1 1 2 | 1 18 5 1 | 125 173 | 38997 | 0.009871 | | 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | 0.019671 | | 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | -0.017638 | | 3 1 1 2 | 3 20 5 1 | 127 175 | 39451 | 0.012915 | | 3 1 1 2 | 1 25 3 1 | 63 180 | 40517 | -0.011148 | | 3 1 1 2 | 1 27 5 1 | 125 182 | 41031 | -0.009161 | | 3 1 1 2 | 2 27 5 1 | 126 182 | 41032 | 0.010094 | | 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | -0.013626 | | 4 1 1 1 | 8 45 1 3 | 8 155 | 72952 | 0.010297 | | 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | -0.019342 | | 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | 0.016003 | | 4 1 1 1 | 9 27 1 4 | 9 192 | 78207 | 0.008781 | | 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | -0.013257 | | 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | -0.032831 | | 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | -0.014526 | | 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | 0.013626 | | 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | -0.013398 | | 4 1 1 1 | 1 27 5 4 | 65 192 | 78263 | -0.021351 | | 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | 0.016909 | | 4 1 1 1 | 10 27 5 4 | 74 192 | 78272 | -0.008686 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.032212 | | 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | 0.009459 | | 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | -0.028580 | | 4 1 1 1 | 6 28 1 4 | 6 193 | 78346 | 0.010458 | | 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | 0.011178 | | 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | 0.016249 | | 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | -0.012071 | | 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | 0.019086 | | 4 1 1 1 | 14 30 2 4 | 30 195 | 78654 | -0.008878 | | 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | 0.014398 | | 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | -0.012071 | | 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | 0.014802 | | 4 1 1 1 | 2 45 3 5 | 34 265 | 88598 | -0.008733 | | 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | 0.013626 | | 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | 0.013398 | | 4 1 1 1 | 4 46 1 5 | 4 266 | 88710 | 0.021351 | | 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | -0.016909 | | 4 1 1 1 | 13 46 1 5 | 13 266 | 88719 | 0.008686 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.032212 | | 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | -0.009459 | | 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | 0.028580 | | 4 1 1 1 | 8 46 4 5 | 56 266 | 88762 | 0.010458 | | 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | -0.011178 | | 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | -0.009921 | | 4 1 1 1 | 6 48 4 5 | 54 268 | 89044 | -0.010297 | | 4 1 1 1 | 7 48 4 5 | 55 268 | 89045 | -0.009460 | | 4 1 1 1 | 2 51 2 5 | 18 271 | 89434 | -0.009397 | | 4 1 1 1 | 5 55 5 5 | 69 275 | 90053 | 0.009148 | | 4 1 1 1 | 10 55 5 5 | 74 275 | 90058 | 0.009171 | | 3 1 2 1 | 15 26 1 4 | 95 191 | 78151 | 0.008733 | | 3 1 2 1 | 30 32 1 4 | 110 197 | 79018 | 0.009397 | | 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | 0.019342 | | 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | -0.016003 | | 3 1 2 1 | 10 45 1 5 | 90 265 | 88654 | -0.008781 | | 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | 0.013257 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.032212 | | 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | 0.032735 | | 3 1 2 1 | 7 46 1 5 | 87 266 | 88793 | -0.010340 | | 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | -0.014826 | | 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.014398 | | 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | 0.012071 | | 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | -0.014802 | | 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | 0.013626 | | 2 1 3 1 | 8 44 1 3 | 119 154 | 72921 | -0.010297 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.032212 | | 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | -0.032735 | | 2 1 3 1 | 6 27 1 4 | 117 192 | 78315 | -0.010340 | | 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | 0.014826 | | 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | 0.009921 | | 2 1 3 1 | 4 29 1 4 | 115 194 | 78597 | -0.010297 | | 2 1 3 1 | 5 29 1 4 | 116 194 | 78598 | 0.009460 | | 2 1 3 1 | 19 36 1 4 | 130 201 | 79606 | -0.009148 | | 2 1 3 1 | 24 36 1 4 | 135 201 | 79611 | -0.009171 | | 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | 0.032831 | | 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.014526 | | 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.016249 | | 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | 0.012071 | | 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | -0.019086 | | 2 1 3 1 | 31 48 1 5 | 142 268 | 89132 | 0.008878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.195467 Printed all double excitations greater than 0.008468 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.688278 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.688280 18.729065 Converged root to diff. -0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -111.981247377386111 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.7291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8878 % Double Excitation Contribution : 9.1122 % ||T1||/||T2|| : 3.1582 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.554429 | | 2 3 | 2 1 | 113 | | -0.317090 | | 3 2 | 1 1 | 81 | | 0.554429 | | 3 2 | 2 1 | 82 | | -0.317090 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.105863 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.099173 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.099173 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.073290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9231 Printed all single excitations greater than 0.190670 Printed all double excitations greater than 0.060373 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 198002 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.715826 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6610717638 17.9886777557 2 0.6822549421 18.5651013594 3 0.7132453003 19.4083919019 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.008456106815913 @@ 4 2 -111.987272928508190 @@ 4 3 -111.956282570357857 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.9887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8835 % Double Excitation Contribution (+/-): 0.2489 % / 0.8676 % ||T1||/||T2|| : 9.4109 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.520421 | | 2 3 | 2 1 | 113 | | -0.342728 | | 2 3 | 3 1 | 114 | | 0.199592 | | 3 2 | 1 1 | 81 | | 0.520421 | | 3 2 | 2 1 | 82 | | -0.342728 | | 3 2 | 3 1 | 83 | | 0.199592 | | 4 1 | 1 5 | 65 | | -0.330899 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.008255 | | 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | 0.006440 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.008255 | | 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | -0.006440 | | 4 2 2 1 | 9 1 1 3 | 164 63 | (-) 14176 | -0.004359 | | 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | -0.005900 | | 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | 0.005580 | | 4 2 2 1 | 4 3 1 5 | 159 127 | (-) 28635 | -0.004971 | | 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | -0.005059 | | 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.004422 | | 1 2 3 1 | 40 2 1 5 | 211 126 | (+) 28461 | 0.007046 | | 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.004422 | | 3 1 1 2 | 2 1 5 1 | 126 156 | (+) 35156 | 0.007046 | | 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | 0.005059 | | 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | -0.005900 | | 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | 0.005580 | | 3 1 1 2 | 3 20 5 1 | 127 175 | (-) 39451 | -0.004971 | | 3 1 1 2 | 1 25 3 1 | 63 180 | (-) 40517 | -0.004359 | | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | -0.009176 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.012958 | | 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | -0.006073 | | 4 1 1 1 | 5 44 5 3 | 69 154 | (-) 72871 | 0.009586 | | 4 1 1 1 | 10 44 5 3 | 74 154 | (-) 72876 | -0.005722 | | 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | 0.010092 | | 4 1 1 1 | 11 45 1 3 | 11 155 | (-) 72955 | 0.005316 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | 0.007764 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | -0.008449 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | -0.005390 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.006970 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.004540 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.005813 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.010028 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | -0.013839 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.007133 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.006611 | | 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | 0.006234 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | 0.006734 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | -0.006253 | | 4 1 1 1 | 1 27 5 4 | 65 192 | (+) 78263 | 0.006534 | | 4 1 1 1 | 1 27 5 4 | 65 192 | (-) 78263 | -0.008971 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | -0.006002 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | 0.007457 | | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.011017 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | 0.008812 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | -0.011435 | | 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | -0.005133 | | 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | 0.004843 | | 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.008019 | | 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | -0.004580 | | 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | 0.009107 | | 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.006091 | | 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | -0.005667 | | 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | 0.007543 | | 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | -0.006234 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | 0.006734 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | -0.006253 | | 4 1 1 1 | 4 46 1 5 | 4 266 | (+) 88710 | 0.006534 | | 4 1 1 1 | 4 46 1 5 | 4 266 | (-) 88710 | -0.008971 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | -0.006002 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | 0.007457 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.011017 | | 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | -0.011435 | | 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | 0.004843 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | -0.004320 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | 0.005085 | | 4 1 1 1 | 6 48 4 5 | 54 268 | (-) 89044 | 0.005055 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | -0.004913 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | 0.004971 | | 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | -0.008812 | | 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | -0.005133 | | 4 1 1 1 | 5 55 5 5 | 69 275 | (-) 90053 | -0.004695 | | 4 1 1 1 | 10 55 5 5 | 74 275 | (-) 90058 | -0.004549 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | 0.007764 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | -0.008449 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | -0.005390 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.006970 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | 0.004540 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.005813 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.014112 | | 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | -0.015053 | | 3 1 2 1 | 7 46 1 5 | 87 266 | (-) 88793 | 0.005131 | | 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | 0.006715 | | 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.006091 | | 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | -0.005667 | | 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | 0.007543 | | 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | 0.010092 | | 2 1 3 1 | 11 44 1 3 | 122 154 | (-) 72924 | 0.005316 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.014112 | | 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | -0.015053 | | 2 1 3 1 | 6 27 1 4 | 117 192 | (-) 78315 | -0.005131 | | 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | 0.006715 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | -0.004320 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | 0.005085 | | 2 1 3 1 | 4 29 1 4 | 115 194 | (-) 78597 | -0.005055 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | -0.004913 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | 0.004971 | | 2 1 3 1 | 19 36 1 4 | 130 201 | (-) 79606 | -0.004695 | | 2 1 3 1 | 24 36 1 4 | 135 201 | (-) 79611 | -0.004549 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | 0.010028 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | -0.013839 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.007133 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.006611 | | 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.008019 | | 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | -0.004580 | | 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.009107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198880 Printed all double excitations greater than 0.004227 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4453 % Double Excitation Contribution (+/-): 0.3064 % / 2.2484 % ||T1||/||T2|| : 6.1760 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.571851 | | 2 3 | 2 1 | 113 | | 0.342193 | | 3 2 | 1 1 | 81 | | 0.571851 | | 3 2 | 2 1 | 82 | | -0.342193 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.050769 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.048419 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.048419 | | 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | 0.036644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9470 Printed all single excitations greater than 0.197429 Printed all double excitations greater than 0.031967 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5648 % Double Excitation Contribution (+/-): 0.1730 % / 1.2622 % ||T1||/||T2|| : 8.2871 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.933129 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.030579 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.040588 | | 4 1 1 1 | 5 44 5 3 | 69 154 | (-) 72871 | -0.029132 | | 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | -0.025444 | | 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | -0.025444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9357 Printed all single excitations greater than 0.198560 Printed all double excitations greater than 0.023960 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= 0.713245 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.661070 17.988617 2 0.682253 18.565061 3 0.713245 19.408388 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -111.956282717332215 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.9886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8835 % Double Excitation Contribution (+/-): 0.2489 % / 0.8676 % ||T1||/||T2|| : 9.4109 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.520424 | | 2 3 | 2 1 | 113 | | -0.342730 | | 2 3 | 3 1 | 114 | | 0.199593 | | 3 2 | 1 1 | 81 | | 0.520424 | | 3 2 | 2 1 | 82 | | -0.342730 | | 3 2 | 3 1 | 83 | | 0.199593 | | 4 1 | 1 5 | 65 | | -0.330886 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.008255 | | 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | 0.006440 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.008255 | | 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | -0.006440 | | 4 2 2 1 | 9 1 1 3 | 164 63 | (-) 14176 | -0.004359 | | 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | -0.005900 | | 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | 0.005580 | | 4 2 2 1 | 4 3 1 5 | 159 127 | (-) 28635 | -0.004971 | | 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | -0.005060 | | 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.004423 | | 1 2 3 1 | 40 2 1 5 | 211 126 | (+) 28461 | 0.007046 | | 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.004423 | | 3 1 1 2 | 2 1 5 1 | 126 156 | (+) 35156 | 0.007046 | | 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | 0.005060 | | 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | -0.005900 | | 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | 0.005580 | | 3 1 1 2 | 3 20 5 1 | 127 175 | (-) 39451 | -0.004971 | | 3 1 1 2 | 1 25 3 1 | 63 180 | (-) 40517 | -0.004359 | | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | -0.009176 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.012958 | | 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | -0.006073 | | 4 1 1 1 | 5 44 5 3 | 69 154 | (-) 72871 | 0.009585 | | 4 1 1 1 | 10 44 5 3 | 74 154 | (-) 72876 | -0.005722 | | 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | 0.010092 | | 4 1 1 1 | 11 45 1 3 | 11 155 | (-) 72955 | 0.005316 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | 0.007764 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | -0.008449 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | -0.005390 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.006970 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.004540 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.005813 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.010028 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | -0.013839 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.007133 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.006611 | | 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | 0.006234 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | 0.006734 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | -0.006253 | | 4 1 1 1 | 1 27 5 4 | 65 192 | (+) 78263 | 0.006535 | | 4 1 1 1 | 1 27 5 4 | 65 192 | (-) 78263 | -0.008971 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | -0.006002 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | 0.007457 | | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.011017 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | 0.008812 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | -0.011435 | | 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | -0.005133 | | 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | 0.004843 | | 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.008019 | | 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | -0.004580 | | 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | 0.009107 | | 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.006091 | | 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | -0.005667 | | 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | 0.007543 | | 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | -0.006234 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | 0.006734 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | -0.006253 | | 4 1 1 1 | 4 46 1 5 | 4 266 | (+) 88710 | 0.006535 | | 4 1 1 1 | 4 46 1 5 | 4 266 | (-) 88710 | -0.008971 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | -0.006002 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | 0.007457 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.011017 | | 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | -0.011435 | | 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | 0.004843 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | -0.004320 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | 0.005085 | | 4 1 1 1 | 6 48 4 5 | 54 268 | (-) 89044 | 0.005055 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | -0.004913 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | 0.004971 | | 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | -0.008812 | | 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | -0.005133 | | 4 1 1 1 | 5 55 5 5 | 69 275 | (-) 90053 | -0.004695 | | 4 1 1 1 | 10 55 5 5 | 74 275 | (-) 90058 | -0.004549 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | 0.007764 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | -0.008449 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | -0.005390 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.006970 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | 0.004540 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.005813 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.014112 | | 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | -0.015053 | | 3 1 2 1 | 7 46 1 5 | 87 266 | (-) 88793 | 0.005131 | | 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | 0.006715 | | 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.006091 | | 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | -0.005667 | | 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | 0.007543 | | 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | 0.010092 | | 2 1 3 1 | 11 44 1 3 | 122 154 | (-) 72924 | 0.005316 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.014112 | | 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | -0.015053 | | 2 1 3 1 | 6 27 1 4 | 117 192 | (-) 78315 | -0.005131 | | 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | 0.006715 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | -0.004320 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | 0.005085 | | 2 1 3 1 | 4 29 1 4 | 115 194 | (-) 78597 | -0.005055 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | -0.004913 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | 0.004971 | | 2 1 3 1 | 19 36 1 4 | 130 201 | (-) 79606 | -0.004695 | | 2 1 3 1 | 24 36 1 4 | 135 201 | (-) 79611 | -0.004549 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | 0.010028 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | -0.013839 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.007133 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.006611 | | 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.008019 | | 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | -0.004580 | | 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.009107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198880 Printed all double excitations greater than 0.004227 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4453 % Double Excitation Contribution (+/-): 0.3064 % / 2.2484 % ||T1||/||T2|| : 6.1760 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.571851 | | 2 3 | 2 1 | 113 | | 0.342193 | | 3 2 | 1 1 | 81 | | 0.571851 | | 3 2 | 2 1 | 82 | | -0.342193 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.050769 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.048419 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.048419 | | 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | 0.036644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9470 Printed all single excitations greater than 0.197429 Printed all double excitations greater than 0.031967 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5648 % Double Excitation Contribution (+/-): 0.1730 % / 1.2622 % ||T1||/||T2|| : 8.2871 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.933135 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.030579 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.040588 | | 4 1 1 1 | 5 44 5 3 | 69 154 | (-) 72871 | -0.029132 | | 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | -0.025444 | | 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | -0.025444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9357 Printed all single excitations greater than 0.198560 Printed all double excitations greater than 0.023960 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= 0.682253 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.661086 17.989060 2 0.682319 18.566852 Converged root to diff. -0.000066 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -111.987208594261105 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.9891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8855 % Double Excitation Contribution (+/-): 0.2484 % / 0.8661 % ||T1||/||T2|| : 9.4196 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.520451 | | 2 3 | 2 1 | 113 | | -0.342726 | | 2 3 | 3 1 | 114 | | 0.199573 | | 3 2 | 1 1 | 81 | | 0.520451 | | 3 2 | 2 1 | 82 | | -0.342726 | | 3 2 | 3 1 | 83 | | 0.199573 | | 4 1 | 1 5 | 65 | | -0.330871 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.008249 | | 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | 0.006433 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.008249 | | 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | -0.006433 | | 4 2 2 1 | 9 1 1 3 | 164 63 | (-) 14176 | -0.004358 | | 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | -0.005896 | | 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | 0.005577 | | 4 2 2 1 | 4 3 1 5 | 159 127 | (-) 28635 | -0.004968 | | 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | -0.005057 | | 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.004418 | | 1 2 3 1 | 40 2 1 5 | 211 126 | (+) 28461 | 0.007039 | | 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.004418 | | 3 1 1 2 | 2 1 5 1 | 126 156 | (+) 35156 | 0.007039 | | 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | 0.005057 | | 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | -0.005896 | | 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | 0.005577 | | 3 1 1 2 | 3 20 5 1 | 127 175 | (-) 39451 | -0.004968 | | 3 1 1 2 | 1 25 3 1 | 63 180 | (-) 40517 | -0.004358 | | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | -0.009167 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.012950 | | 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | -0.006070 | | 4 1 1 1 | 5 44 5 3 | 69 154 | (-) 72871 | 0.009584 | | 4 1 1 1 | 10 44 5 3 | 74 154 | (-) 72876 | -0.005722 | | 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | 0.010084 | | 4 1 1 1 | 11 45 1 3 | 11 155 | (-) 72955 | 0.005314 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | 0.007743 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | -0.008429 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | -0.005377 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.006955 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.004535 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.005808 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.010005 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | -0.013811 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.007121 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.006601 | | 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | 0.006228 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | 0.006727 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | -0.006247 | | 4 1 1 1 | 1 27 5 4 | 65 192 | (+) 78263 | 0.006526 | | 4 1 1 1 | 1 27 5 4 | 65 192 | (-) 78263 | -0.008961 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | -0.005998 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | 0.007452 | | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.010992 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | 0.008797 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | -0.011420 | | 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | -0.005126 | | 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | 0.004841 | | 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.008010 | | 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | -0.004576 | | 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | 0.009100 | | 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.006083 | | 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | -0.005662 | | 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | 0.007537 | | 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | -0.006228 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | 0.006727 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | -0.006247 | | 4 1 1 1 | 4 46 1 5 | 4 266 | (+) 88710 | 0.006526 | | 4 1 1 1 | 4 46 1 5 | 4 266 | (-) 88710 | -0.008961 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | -0.005998 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | 0.007452 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.010992 | | 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | -0.011420 | | 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | 0.004841 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | -0.004315 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | 0.005081 | | 4 1 1 1 | 6 48 4 5 | 54 268 | (-) 89044 | 0.005053 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | -0.004909 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | 0.004968 | | 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | -0.008797 | | 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | -0.005126 | | 4 1 1 1 | 5 55 5 5 | 69 275 | (-) 90053 | -0.004692 | | 4 1 1 1 | 10 55 5 5 | 74 275 | (-) 90058 | -0.004547 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | 0.007743 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | -0.008429 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | -0.005377 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.006955 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | 0.004535 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.005808 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.014085 | | 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | -0.015038 | | 3 1 2 1 | 7 46 1 5 | 87 266 | (-) 88793 | 0.005129 | | 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | 0.006712 | | 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.006083 | | 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | -0.005662 | | 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | 0.007537 | | 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | 0.010084 | | 2 1 3 1 | 11 44 1 3 | 122 154 | (-) 72924 | 0.005314 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.014085 | | 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | -0.015038 | | 2 1 3 1 | 6 27 1 4 | 117 192 | (-) 78315 | -0.005129 | | 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | 0.006712 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | -0.004315 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | 0.005081 | | 2 1 3 1 | 4 29 1 4 | 115 194 | (-) 78597 | -0.005053 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | -0.004909 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | 0.004968 | | 2 1 3 1 | 19 36 1 4 | 130 201 | (-) 79606 | -0.004692 | | 2 1 3 1 | 24 36 1 4 | 135 201 | (-) 79611 | -0.004547 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | 0.010005 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | -0.013811 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.007121 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.006601 | | 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.008010 | | 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | -0.004576 | | 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.009100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198882 Printed all double excitations greater than 0.004223 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4569 % Double Excitation Contribution (+/-): 0.3055 % / 2.2376 % ||T1||/||T2|| : 6.1905 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.571918 | | 2 3 | 2 1 | 113 | | 0.342176 | | 3 2 | 1 1 | 81 | | 0.571918 | | 3 2 | 2 1 | 82 | | -0.342176 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.050526 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.048249 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.048249 | | 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | 0.036530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9470 Printed all single excitations greater than 0.197441 Printed all double excitations greater than 0.031894 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.661086 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.661098 17.989385 Converged root to diff. -0.000012 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.008430104909863 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.9894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8872 % Double Excitation Contribution (+/-): 0.2479 % / 0.8649 % ||T1||/||T2|| : 9.4268 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.520462 | | 2 3 | 2 1 | 113 | | -0.342728 | | 2 3 | 3 1 | 114 | | 0.199566 | | 3 2 | 1 1 | 81 | | 0.520462 | | 3 2 | 2 1 | 82 | | -0.342728 | | 3 2 | 3 1 | 83 | | 0.199566 | | 4 1 | 1 5 | 65 | | -0.330866 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.008240 | | 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | 0.006424 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.008240 | | 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | -0.006424 | | 4 2 2 1 | 9 1 1 3 | 164 63 | (-) 14176 | -0.004357 | | 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | -0.005891 | | 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | 0.005574 | | 4 2 2 1 | 4 3 1 5 | 159 127 | (-) 28635 | -0.004966 | | 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | -0.005056 | | 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.004414 | | 1 2 3 1 | 40 2 1 5 | 211 126 | (+) 28461 | 0.007033 | | 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.004414 | | 3 1 1 2 | 2 1 5 1 | 126 156 | (+) 35156 | 0.007033 | | 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | 0.005056 | | 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | -0.005891 | | 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | 0.005574 | | 3 1 1 2 | 3 20 5 1 | 127 175 | (-) 39451 | -0.004966 | | 3 1 1 2 | 1 25 3 1 | 63 180 | (-) 40517 | -0.004357 | | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | -0.009156 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.012940 | | 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | -0.006067 | | 4 1 1 1 | 5 44 5 3 | 69 154 | (-) 72871 | 0.009582 | | 4 1 1 1 | 10 44 5 3 | 74 154 | (-) 72876 | -0.005722 | | 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | 0.010076 | | 4 1 1 1 | 11 45 1 3 | 11 155 | (-) 72955 | 0.005311 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | 0.007724 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | -0.008412 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | -0.005366 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.006944 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.004532 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.005805 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.009981 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | -0.013782 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.007110 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.006591 | | 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | 0.006222 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | 0.006721 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | -0.006241 | | 4 1 1 1 | 1 27 5 4 | 65 192 | (+) 78263 | 0.006519 | | 4 1 1 1 | 1 27 5 4 | 65 192 | (-) 78263 | -0.008953 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | -0.005994 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | 0.007448 | | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.010973 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | 0.008788 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | -0.011410 | | 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | -0.005123 | | 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | 0.004841 | | 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.008000 | | 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | -0.004572 | | 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | 0.009095 | | 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.006075 | | 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | -0.005657 | | 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | 0.007532 | | 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | -0.006222 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | 0.006721 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | -0.006241 | | 4 1 1 1 | 4 46 1 5 | 4 266 | (+) 88710 | 0.006519 | | 4 1 1 1 | 4 46 1 5 | 4 266 | (-) 88710 | -0.008953 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | -0.005994 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | 0.007448 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.010973 | | 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | -0.011410 | | 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | 0.004841 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | -0.004310 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | 0.005075 | | 4 1 1 1 | 6 48 4 5 | 54 268 | (-) 89044 | 0.005049 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | -0.004906 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | 0.004964 | | 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | -0.008788 | | 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | -0.005123 | | 4 1 1 1 | 5 55 5 5 | 69 275 | (-) 90053 | -0.004689 | | 4 1 1 1 | 10 55 5 5 | 74 275 | (-) 90058 | -0.004546 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | 0.007724 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | -0.008412 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | -0.005366 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.006944 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | 0.004532 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.005805 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.014063 | | 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | -0.015026 | | 3 1 2 1 | 7 46 1 5 | 87 266 | (-) 88793 | 0.005127 | | 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | 0.006711 | | 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.006075 | | 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | -0.005657 | | 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | 0.007532 | | 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | 0.010076 | | 2 1 3 1 | 11 44 1 3 | 122 154 | (-) 72924 | 0.005311 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.014063 | | 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | -0.015026 | | 2 1 3 1 | 6 27 1 4 | 117 192 | (-) 78315 | -0.005127 | | 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | 0.006711 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | -0.004310 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | 0.005075 | | 2 1 3 1 | 4 29 1 4 | 115 194 | (-) 78597 | -0.005049 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | -0.004906 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | 0.004964 | | 2 1 3 1 | 19 36 1 4 | 130 201 | (-) 79606 | -0.004689 | | 2 1 3 1 | 24 36 1 4 | 135 201 | (-) 79611 | -0.004546 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | 0.009981 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | -0.013782 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.007110 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.006591 | | 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.008000 | | 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | -0.004572 | | 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.009095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198884 Printed all double excitations greater than 0.004220 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -112.2256471792 Total MP2 energy: -112.6467106507 Total CC2 energy: -112.6488062532 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4483194 | 12.19939 | 98394.737 | 96.55 | | ^1A1 | 2 | 0.4934682 | 13.42795 | 108303.742 | 97.47 | | ^1A1 | 3 | 0.6333778 | 17.23509 | 139010.357 | 96.26 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4182096 | 11.38006 | 91786.407 | 99.32 | | ^3A1 | 2 | 0.4564188 | 12.41979 | 100172.355 | 99.20 | | ^3A1 | 3 | 0.6176579 | 16.80733 | 135560.235 | 98.90 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4199243 | 11.42672 | 92162.725 | 96.50 | | ^1B1 | 2 | 0.5384290 | 14.65140 | 118171.506 | 97.31 | | ^1B1 | 3 | 0.6529819 | 17.76854 | 143312.967 | 95.38 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3508046 | 9.54588 | 76992.699 | 99.45 | | ^3B1 | 2 | 0.4970856 | 13.52639 | 109097.670 | 99.19 | | ^3B1 | 3 | 0.6225527 | 16.94052 | 136634.526 | 98.58 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4199243 | 11.42672 | 92162.725 | 96.50 | | ^1B2 | 2 | 0.5384290 | 14.65140 | 118171.506 | 97.31 | | ^1B2 | 3 | 0.6529819 | 17.76854 | 143312.967 | 95.38 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3508046 | 9.54588 | 76992.699 | 99.45 | | ^3B2 | 2 | 0.4970856 | 13.52639 | 109097.670 | 99.19 | | ^3B2 | 3 | 0.6225527 | 16.94052 | 136634.526 | 98.58 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6959769 | 18.93850 | 152749.274 | 97.09 | | ^1A2 | 2 | 0.7010275 | 19.07593 | 153857.752 | 96.76 | | ^1A2 | 3 | 0.7321060 | 19.92162 | 160678.687 | 96.60 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.6656108 | 18.11219 | 146084.686 | 99.22 | | ^3A2 | 2 | 0.6957251 | 18.93164 | 152694.014 | 98.94 | | ^3A2 | 3 | 0.7215458 | 19.63426 | 158360.995 | 99.25 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.2004868399 2 ^1A1 -112.1553380907 3 ^1A1 -112.0154284557 1 ^3A1 -112.2305966064 2 ^3A1 -112.1923874147 3 ^3A1 -112.0311483685 1 ^1B1 -112.2288819778 2 ^1B1 -112.1103772511 3 ^1B1 -111.9958243229 1 ^3B1 -112.2980017000 2 ^3B1 -112.1517206908 3 ^3B1 -112.0262535419 1 ^1B2 -112.2288819778 2 ^1B2 -112.1103772511 3 ^1B2 -111.9958243229 1 ^3B2 -112.2980017000 2 ^3B2 -112.1517206908 3 ^3B2 -112.0262535419 1 ^1A2 -111.9528293438 2 ^1A2 -111.9477787488 3 ^1A2 -111.9167002806 1 ^3A2 -111.9831954427 2 ^3A2 -111.9530811286 3 ^3A2 -111.9272604613 Total SCF energy: -112.2256471792 Total RSTAR energy: -112.6488062532 Total CCSD energy: -112.6574918667 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4473294 | 12.17245 | 98177.453 | 95.39 | | ^1A1 | 2 | 0.4902562 | 13.34055 | 107598.806 | 96.16 | | ^1A1 | 3 | 0.6324688 | 17.21035 | 138810.862 | 95.09 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4175514 | 11.36215 | 91641.936 | 99.11 | | ^3A1 | 2 | 0.4555077 | 12.39500 | 99972.394 | 98.97 | | ^3A1 | 3 | 0.6172090 | 16.79511 | 135461.717 | 98.69 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4167640 | 11.34073 | 91469.134 | 95.07 | | ^1B1 | 2 | 0.5372165 | 14.61840 | 117905.393 | 96.31 | | ^1B1 | 3 | 0.6588179 | 17.92735 | 144593.818 | 95.02 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3496738 | 9.51511 | 76744.525 | 99.23 | | ^3B1 | 2 | 0.4947269 | 13.46220 | 108580.010 | 98.88 | | ^3B1 | 3 | 0.6259028 | 17.03168 | 137369.785 | 98.59 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4167640 | 11.34073 | 91469.134 | 95.07 | | ^1B2 | 2 | 0.5372165 | 14.61840 | 117905.393 | 96.31 | | ^1B2 | 3 | 0.6588179 | 17.92735 | 144593.818 | 95.02 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3496738 | 9.51511 | 76744.525 | 99.23 | | ^3B2 | 2 | 0.4947269 | 13.46220 | 108580.010 | 98.88 | | ^3B2 | 3 | 0.6259028 | 17.03168 | 137369.785 | 98.59 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6929876 | 18.85715 | 152093.193 | 96.40 | | ^1A2 | 2 | 0.6933472 | 18.86694 | 152172.121 | 93.82 | | ^1A2 | 3 | 0.7249078 | 19.72575 | 159098.877 | 94.10 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.6623669 | 18.02392 | 145372.732 | 99.10 | | ^3A2 | 2 | 0.6871495 | 18.69829 | 150811.878 | 98.25 | | ^3A2 | 3 | 0.7158264 | 19.47863 | 157105.739 | 98.82 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.2101624713 2 ^1A1 -112.1672356275 3 ^1A1 -112.0250230382 1 ^3A1 -112.2399404813 2 ^3A1 -112.2019841205 3 ^3A1 -112.0402828664 1 ^1B1 -112.2407278246 2 ^1B1 -112.1202753637 3 ^1B1 -111.9986739519 1 ^3B1 -112.3078180799 2 ^3B1 -112.1627649354 3 ^3B1 -112.0315890665 1 ^1B2 -112.2407278246 2 ^1B2 -112.1202753637 3 ^1B2 -111.9986739519 1 ^3B2 -112.3078180799 2 ^3B2 -112.1627649354 3 ^3B2 -112.0315890665 1 ^1A2 -111.9645042849 2 ^1A2 -111.9641446612 3 ^1A2 -111.9325840362 1 ^3A2 -111.9951249576 2 ^3A2 -111.9703423858 3 ^3A2 -111.9416654415 Total SCF energy: -112.2256471792 Total RSTAR energy: -112.6574918667 Total CC3 energy: -112.6695278706 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4438892 | 12.07884 | 97422.420 | 94.34 | | ^1A1 | 2 | 0.4874007 | 13.26285 | 106972.078 | 95.54 | | ^1A1 | 3 | 0.6288966 | 17.11315 | 138026.859 | 93.95 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4151820 | 11.29768 | 91121.914 | 98.91 | | ^3A1 | 2 | 0.4534799 | 12.33982 | 99527.333 | 98.76 | | ^3A1 | 3 | 0.6141740 | 16.71252 | 134795.612 | 98.34 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4141300 | 11.26905 | 90891.018 | 94.14 | | ^1B1 | 2 | 0.5349263 | 14.55609 | 117402.762 | 95.52 | | ^1B1 | 3 | 0.6565464 | 17.86554 | 144095.283 | 93.34 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3486759 | 9.48795 | 76525.507 | 99.10 | | ^3B1 | 2 | 0.4926032 | 13.40442 | 108113.912 | 98.64 | | ^3B1 | 3 | 0.6243968 | 16.99070 | 137039.252 | 98.12 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4141300 | 11.26905 | 90891.018 | 94.14 | | ^1B2 | 2 | 0.5349263 | 14.55609 | 117402.762 | 95.52 | | ^1B2 | 3 | 0.6565464 | 17.86554 | 144095.283 | 93.34 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3486759 | 9.48795 | 76525.507 | 99.10 | | ^3B2 | 2 | 0.4926032 | 13.40442 | 108113.912 | 98.64 | | ^3B2 | 3 | 0.6243968 | 16.99070 | 137039.252 | 98.12 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6882805 | 18.72906 | 151060.106 | 90.89 | | ^1A2 | 2 | 0.6902047 | 18.78143 | 151482.419 | 95.52 | | ^1A2 | 3 | 0.7205357 | 19.60677 | 158139.304 | 92.42 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.6610978 | 17.98939 | 145094.187 | 98.89 | | ^3A2 | 2 | 0.6823193 | 18.56685 | 149751.770 | 97.46 | | ^3A2 | 3 | 0.7132452 | 19.40839 | 156539.216 | 98.56 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.2256386592 2 ^1A1 -112.1821272159 3 ^1A1 -112.0406312212 1 ^3A1 -112.2543458773 2 ^3A1 -112.2160479689 3 ^3A1 -112.0553538652 1 ^1B1 -112.2553979177 2 ^1B1 -112.1346015223 3 ^1B1 -112.0129814448 1 ^3B1 -112.3208520004 2 ^3B1 -112.1769246369 3 ^3B1 -112.0451310917 1 ^1B2 -112.2553979177 2 ^1B2 -112.1346015223 3 ^1B2 -112.0129814448 1 ^3B2 -112.3208520004 2 ^3B2 -112.1769246369 3 ^3B2 -112.0451310917 1 ^1A2 -111.9812473774 2 ^1A2 -111.9793231796 3 ^1A2 -111.9489921765 1 ^3A2 -112.0084301049 2 ^3A2 -111.9872085943 3 ^3A2 -111.9562827173 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 58546.951 14705.790 Date and time (Linux) : Wed Jan 22 18:03:42 2020 Host name : nazare053.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 16 hours 15 minutes 54 seconds Total wall time used in DALTON: 4 hours 5 minutes 8 seconds Date and time (Linux) : Wed Jan 22 18:03:42 2020 Host name : nazare053.cluster