************************************************************************ *************** 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 13:56:36 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 1.300 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 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 0.55724406 Isotope 1 6 : 0.00000000 0.00000000 -0.74275594 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 -0.7427559434 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.5572440566 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 : 0.687930 0.000000 Max interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 0.6879 Angstrom ( 1.3000 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 0.687930 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 3.244688 0.000000 1.000000 0.000000 IC 3.244688 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 155755.79 MHz ( 5.195454 cm-1) @ Nuclear repulsion energy : 36.923076923077 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 0.00141679 0.00360113 0.01201207 Time used in DERHAM is 0.13 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% ) HERMIT - Megabytes written: 133.668 Time used in TWOINT is 4.27 seconds Total CPU time used in HERMIT: 4.59 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 -20.706031 -11.424599 -1.714984 -0.779094 -0.334322 -0.045869 Huckel EWMO eigenvalues for symmetry : 2 -0.831542 -0.191558 Huckel EWMO eigenvalues for symmetry : 3 -0.831542 -0.191558 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 13:56:37 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 0.59 seconds @ 1 -110.431568166 6.06D+00 -1.10D+02 5 1 1 0 Virial theorem: -V/T = 1.961595 @ MULPOP C -0.72; O 0.72; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -111.310743436 1.80D+00 -8.79D-01 5 1 1 0 Virial theorem: -V/T = 1.915690 @ MULPOP C 0.31; O -0.31; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -111.391616886 2.66D-01 -8.09D-02 5 1 1 0 Virial theorem: -V/T = 1.937193 @ MULPOP C 0.07; O -0.07; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -111.396414427 8.79D-02 -4.80D-03 5 1 1 0 Virial theorem: -V/T = 1.935988 @ MULPOP C 0.11; O -0.11; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -111.396899811 2.17D-02 -4.85D-04 5 1 1 0 Virial theorem: -V/T = 1.936431 @ MULPOP C 0.08; O -0.08; ----------------------------------------------------------------------------- @ 6 -111.396938403 3.22D-03 -3.86D-05 5 1 1 0 Virial theorem: -V/T = 1.936406 @ MULPOP C 0.08; O -0.08; ----------------------------------------------------------------------------- @ 7 -111.396939455 4.27D-04 -1.05D-06 5 1 1 0 Virial theorem: -V/T = 1.936419 @ MULPOP C 0.08; O -0.08; ----------------------------------------------------------------------------- @ 8 -111.396939476 6.66D-05 -2.05D-08 5 1 1 0 Virial theorem: -V/T = 1.936417 @ MULPOP C 0.08; O -0.08; ----------------------------------------------------------------------------- @ 9 -111.396939476 8.32D-06 -4.82D-10 5 1 1 0 Virial theorem: -V/T = 1.936417 @ MULPOP C 0.08; O -0.08; ----------------------------------------------------------------------------- @ 10 -111.396939476 1.07D-06 -7.96D-12 5 1 1 0 Virial theorem: -V/T = 1.936417 @ MULPOP C 0.08; O -0.08; ----------------------------------------------------------------------------- @ 11 -111.396939476 2.69D-07 -1.14D-13 5 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -111.396939476119 2.69D-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 -20.63874716 -11.25488456 -1.71894595 -0.80746539 -0.48131238 0.19001674 0.23684275 0.39484627 0.57248380 0.72421391 0.79038903 0.81960401 1.13190979 1.36267586 1.63778971 1.78394123 1.78490446 1.94656766 2.16468153 2.20780315 2.43069925 2.90005641 3.37861586 3.71711049 4.02928174 2 B1 -0.93916217 0.19502112 0.39149459 0.60977732 0.90136420 1.00867130 1.62395877 1.88832873 2.11455945 2.31374540 2.37783916 3.23331384 3.64227307 4.08453625 4.46919654 5.23388298 5.68373502 5.79504982 6.27703147 6.32220377 7.78478488 3 B2 -0.93916217 0.19502112 0.39149459 0.60977732 0.90136420 1.00867130 1.62395877 1.88832873 2.11455945 2.31374540 2.37783916 3.23331384 3.64227307 4.08453625 4.46919654 5.23388298 5.68373502 5.79504982 6.27703147 6.32220377 7.78478488 4 A2 0.57248380 1.36267586 1.78394123 2.20780315 3.71711049 4.02928174 4.65832759 5.09838155 5.83874544 7.45402269 8.07952851 9.45700948 11.06669452 12.07347673 14.11060846 22.68666655 E(LUMO) : 0.19001674 au (symmetry 1) - E(HOMO) : -0.48131238 au (symmetry 1) ------------------------------------------ gap : 0.67132912 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.533 0.929 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -111.396939476119 @ Nuclear repulsion: 36.923076923077 @ Electronic energy: -148.320016399196 @ Final gradient norm: 0.000000269007 Date and time (Linux) : Wed Jan 22 13:56:38 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 0.0048 1.0062 -0.0279 -0.0003 -0.0068 0.0063 -0.0104 2 C :s 0.0114 0.0587 0.8295 -0.4904 0.5500 -0.0948 -0.3100 3 C :s 0.0009 0.0065 -0.0933 0.0120 0.0060 0.2136 0.4678 4 C :s -0.0156 -0.0574 -0.3918 0.2035 0.1796 5.7873 -8.3756 5 C :s -0.0048 -0.0230 -0.2324 0.2031 0.3433 5.6461 4.4405 6 C :pz 0.0079 0.0880 0.8047 -0.6762 -0.7795 0.1095 0.2352 7 C :pz -0.0092 -0.0780 -0.1953 0.1379 0.1588 1.0053 2.9696 8 C :pz 0.0006 -0.0206 -0.2865 0.2151 0.0578 2.1857 -10.7153 9 C :pz -0.0020 -0.0220 -0.1976 0.1782 0.0894 1.6846 -2.3199 10 C :dxx -0.0009 -0.0068 -0.0113 0.0132 0.0105 0.0194 0.0285 11 C :dyy -0.0009 -0.0068 -0.0113 0.0132 0.0105 0.0194 0.0285 12 C :dzz 0.0002 0.0005 0.0216 -0.0167 -0.0064 0.0569 0.0696 13 C :dxx 0.0035 0.0185 0.0265 -0.0427 -0.0343 -0.3746 -0.4718 14 C :dyy 0.0035 0.0185 0.0265 -0.0427 -0.0343 -0.3746 -0.4718 15 C :dzz -0.0020 -0.0149 -0.0513 0.0401 0.0288 -0.0646 -0.4905 16 C :dxx 0.0010 0.0037 0.0031 0.0011 -0.0245 -0.5434 -2.0786 17 C :dyy 0.0010 0.0037 0.0031 0.0011 -0.0245 -0.5434 -2.0786 18 C :dzz 0.0010 0.0040 0.0100 -0.0046 -0.0405 -0.0992 -3.2364 19 C :fxxz 0.0004 0.0029 0.0046 -0.0034 -0.0029 -0.0342 -0.0178 20 C :fyyz 0.0004 0.0029 0.0046 -0.0034 -0.0029 -0.0342 -0.0178 21 C :fzzz 0.0004 0.0030 0.0064 -0.0051 -0.0034 -0.0233 -0.0313 22 C :fxxz -0.0007 -0.0022 -0.0042 -0.0016 0.0104 -0.0122 0.8674 23 C :fyyz -0.0007 -0.0022 -0.0042 -0.0016 0.0104 -0.0122 0.8674 24 C :fzzz -0.0010 -0.0047 -0.0078 0.0043 0.0143 0.0367 0.7166 25 C :g500 -0.0003 -0.0016 -0.0027 0.0035 0.0028 0.0132 0.0212 26 C :g500 -0.0005 -0.0033 -0.0053 0.0070 0.0055 0.0264 0.0423 27 C :g500 -0.0001 -0.0007 0.0033 -0.0017 -0.0002 0.0202 0.0328 28 C :g500 -0.0003 -0.0016 -0.0027 0.0035 0.0028 0.0132 0.0212 29 C :g500 -0.0001 -0.0007 0.0033 -0.0017 -0.0002 0.0202 0.0328 31 O :s 1.0022 -0.0092 -0.0125 -0.0039 -0.0011 -0.0389 0.0128 32 O :s 0.0185 0.0283 0.9406 0.2710 -0.2594 -0.3161 0.1529 33 O :s 0.0009 -0.0045 -0.0292 0.0283 0.0149 0.2292 -0.0350 34 O :s 0.0057 0.0414 -0.0742 0.1355 -0.1166 -2.4685 -2.2181 35 O :s -0.0090 -0.0222 -0.2249 0.1146 0.0308 -8.0747 18.5481 36 O :pz -0.0192 -0.0295 -0.4713 1.0152 0.1060 -0.1924 0.0258 37 O :pz 0.0063 -0.0096 0.0038 0.0292 0.0097 -0.3140 -0.3351 38 O :pz 0.0080 0.0494 0.2074 -0.3724 -0.0325 3.2301 3.0434 39 O :pz 0.0054 0.0105 0.1132 -0.1053 -0.0598 0.8442 -2.9545 40 O :dxx -0.0014 -0.0004 0.0000 0.0034 0.0011 0.0136 -0.0021 41 O :dyy -0.0014 -0.0004 0.0000 0.0034 0.0011 0.0136 -0.0021 42 O :dzz 0.0007 0.0003 0.0034 -0.0012 -0.0025 0.0148 -0.0097 43 O :dxx -0.0010 -0.0039 -0.0094 0.0139 0.0080 0.0261 0.0070 44 O :dyy -0.0010 -0.0039 -0.0094 0.0139 0.0080 0.0261 0.0070 45 O :dzz -0.0029 0.0110 0.0252 -0.0209 -0.0186 -0.1029 -0.1490 46 O :dxx -0.0001 -0.0018 -0.0005 0.0276 0.0063 0.2277 -0.4069 47 O :dyy -0.0001 -0.0018 -0.0005 0.0276 0.0063 0.2277 -0.4069 48 O :dzz -0.0002 -0.0049 0.0003 0.0430 -0.0018 -0.0300 -0.9706 49 O :fxxz 0.0001 0.0005 -0.0008 -0.0002 -0.0014 -0.0110 -0.0083 50 O :fyyz 0.0001 0.0005 -0.0008 -0.0002 -0.0014 -0.0110 -0.0083 52 O :fxxz -0.0001 -0.0053 -0.0101 0.0230 0.0008 -0.2248 -0.2304 53 O :fyyz -0.0001 -0.0053 -0.0101 0.0230 0.0008 -0.2248 -0.2304 54 O :fzzz -0.0001 -0.0056 -0.0137 0.0254 0.0058 -0.1838 -0.1291 57 O :g500 -0.0000 -0.0012 -0.0013 0.0031 0.0013 0.0126 -0.0034 59 O :g500 -0.0000 -0.0012 -0.0013 0.0031 0.0013 0.0126 -0.0034 60 O :g500 0.0002 -0.0008 -0.0009 0.0017 0.0004 0.0019 -0.0111 Orbital 8 9 10 11 12 13 14 1 C :s -0.0085 0.0000 -0.0370 0.0070 -0.0143 -0.0015 0.0000 2 C :s 0.0829 0.0000 -0.2796 0.1437 0.4476 -0.1281 -0.0000 3 C :s 1.7745 -0.0000 0.2513 2.1558 0.8580 2.9421 0.0000 4 C :s 20.6368 0.0000 -9.2197 -4.9218 -9.4587 39.9033 0.0000 5 C :s -1.9673 -0.0000 -6.1316 1.0673 6.6428 0.3725 0.0000 6 C :pz 0.0767 -0.0000 0.1277 -0.3040 -0.5151 -0.8320 0.0000 7 C :pz -1.4928 0.0000 -3.4536 6.9008 5.9341 -2.3490 -0.0000 8 C :pz 15.7083 -0.0000 -1.6724 -12.1852 -21.7426 36.6250 0.0000 9 C :pz -0.5600 -0.0000 -2.5964 -1.2478 -1.4802 0.8149 0.0000 10 C :dxx 0.0128 -0.1971 -0.0032 0.0069 0.0739 0.0639 0.0829 11 C :dyy 0.0128 0.1971 -0.0032 0.0069 0.0739 0.0639 -0.0829 12 C :dzz 0.0797 0.0000 -0.0627 0.0847 0.1870 0.1024 0.0000 13 C :dxx -0.0817 1.0002 0.7258 -0.7205 -1.0598 -0.5564 -0.1946 14 C :dyy -0.0817 -1.0002 0.7258 -0.7205 -1.0598 -0.5564 0.1946 15 C :dzz -0.0953 0.0000 -1.0721 1.0201 -1.6551 0.5116 -0.0000 16 C :dxx 1.7018 -0.6678 1.6631 -3.3902 -3.3518 1.8849 0.5566 17 C :dyy 1.7018 0.6678 1.6631 -3.3902 -3.3518 1.8849 -0.5566 18 C :dzz 2.7288 -0.0000 -0.8414 -2.2444 -6.3253 5.0881 0.0000 19 C :fxxz -0.0548 0.0003 0.0675 -0.0757 -0.0405 -0.1402 0.0566 20 C :fyyz -0.0548 -0.0003 0.0675 -0.0757 -0.0405 -0.1402 -0.0566 21 C :fzzz -0.0545 0.0000 -0.0179 0.0048 -0.0920 -0.1094 -0.0000 22 C :fxxz -1.0055 -0.0513 -0.3304 1.4750 1.6953 -2.2108 0.2478 23 C :fyyz -1.0055 0.0513 -0.3304 1.4750 1.6953 -2.2108 -0.2478 24 C :fzzz -0.9908 0.0000 -0.7306 1.6577 1.3101 -2.0063 -0.0000 25 C :g500 0.0082 -0.0947 -0.0174 0.0309 0.0448 0.0314 0.0346 26 C :g500 0.0165 0.0000 -0.0348 0.0617 0.0896 0.0629 -0.0000 27 C :g500 0.0503 -0.1006 0.0482 -0.0508 0.1069 0.0688 0.0877 28 C :g500 0.0082 0.0947 -0.0174 0.0309 0.0448 0.0314 -0.0346 29 C :g500 0.0503 0.1006 0.0482 -0.0508 0.1069 0.0688 -0.0877 30 C :g500 0.0372 -0.0000 0.0358 -0.0643 0.0247 0.0365 0.0000 31 O :s 0.0165 -0.0000 0.0559 0.0985 -0.0346 0.0191 0.0000 32 O :s 0.0769 -0.0000 -0.1045 0.1353 -0.1287 0.0115 0.0000 33 O :s -0.1381 -0.0000 0.5484 -2.4824 0.9708 -0.7206 0.0000 34 O :s -3.5239 -0.0000 7.9824 -13.8923 -1.9231 -11.9815 0.0000 35 O :s -21.9628 -0.0000 7.2855 36.0032 24.6496 -39.1253 -0.0000 36 O :pz -0.2214 0.0000 -0.0800 -0.1397 0.0630 0.4651 -0.0000 37 O :pz -0.2979 -0.0000 0.2635 -0.1695 -0.8762 -0.6617 -0.0000 38 O :pz 3.6015 0.0000 -5.2053 6.1059 7.1198 8.8864 0.0000 39 O :pz 7.3571 0.0000 2.3254 -6.8157 -2.9463 7.8299 0.0000 40 O :dxx -0.0068 -0.0009 -0.0187 -0.0423 0.0212 -0.0065 -0.0424 41 O :dyy -0.0068 0.0009 -0.0187 -0.0423 0.0212 -0.0065 0.0424 42 O :dzz -0.0029 0.0000 -0.0384 -0.0266 -0.0050 -0.0060 -0.0000 43 O :dxx -0.0194 -0.0169 -0.0237 -0.0953 0.0807 -0.0231 0.0736 44 O :dyy -0.0194 0.0169 -0.0237 -0.0953 0.0807 -0.0231 -0.0736 45 O :dzz -0.0413 0.0000 0.4127 -0.7415 -0.2004 -0.3053 -0.0000 46 O :dxx -0.1030 0.0464 0.2736 -2.8412 0.2718 -0.7608 -0.9867 47 O :dyy -0.1030 -0.0464 0.2736 -2.8412 0.2718 -0.7608 0.9867 48 O :dzz -0.7684 -0.0000 -0.1036 -3.1873 -1.2802 -1.7361 -0.0000 49 O :fxxz -0.0062 0.0030 0.0195 -0.0101 -0.0242 -0.0227 0.0029 50 O :fyyz -0.0062 -0.0030 0.0195 -0.0101 -0.0242 -0.0227 -0.0029 51 O :fzzz 0.0033 -0.0000 -0.0051 0.0257 0.0164 0.0109 0.0000 52 O :fxxz -0.1313 -0.0155 0.4049 -0.4047 -0.5476 -0.3809 0.1745 53 O :fyyz -0.1313 0.0155 0.4049 -0.4047 -0.5476 -0.3809 -0.1745 54 O :fzzz -0.1051 -0.0000 0.3783 -0.2693 -0.2912 -0.3576 -0.0000 55 O :g500 -0.0016 0.0012 -0.0038 -0.0164 0.0107 -0.0046 -0.0109 56 O :g500 -0.0032 0.0000 -0.0076 -0.0328 0.0214 -0.0092 -0.0000 57 O :g500 0.0001 -0.0000 -0.0262 -0.0164 0.0103 0.0078 -0.0310 58 O :g500 -0.0016 -0.0012 -0.0038 -0.0164 0.0107 -0.0046 0.0109 59 O :g500 0.0001 0.0000 -0.0262 -0.0164 0.0103 0.0078 0.0310 60 O :g500 -0.0060 -0.0000 -0.0179 -0.0071 -0.0218 -0.0043 -0.0000 Orbital 15 1 C :s -0.1411 2 C :s -0.8196 3 C :s 6.3852 4 C :s -14.6984 5 C :s -1.4035 6 C :pz -0.1899 7 C :pz -0.8839 8 C :pz -12.2877 9 C :pz -1.5992 10 C :dxx -0.0153 11 C :dyy -0.0153 12 C :dzz 0.4243 13 C :dxx 0.7030 14 C :dyy 0.7030 15 C :dzz -4.5221 16 C :dxx 0.6094 17 C :dyy 0.6094 18 C :dzz -3.1147 21 C :fzzz -0.1813 22 C :fxxz 0.0963 23 C :fyyz 0.0963 24 C :fzzz -0.7486 26 C :g500 -0.0134 27 C :g500 0.2998 29 C :g500 0.2998 30 C :g500 0.2510 32 O :s 0.2528 33 O :s 2.4204 34 O :s 10.9828 35 O :s 7.5243 37 O :pz -0.6107 38 O :pz 1.7854 39 O :pz 2.3673 40 O :dxx 0.0215 41 O :dyy 0.0215 42 O :dzz -0.0440 43 O :dxx 0.0871 44 O :dyy 0.0871 45 O :dzz 0.4285 46 O :dxx 2.1353 47 O :dyy 2.1353 48 O :dzz -1.9234 51 O :fzzz 0.0141 52 O :fxxz -0.0110 53 O :fyyz -0.0110 54 O :fzzz 0.3271 55 O :g500 0.0126 56 O :g500 0.0252 58 O :g500 0.0126 60 O :g500 -0.0433 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :px 0.7637 0.0285 -0.4215 0.2867 0.1054 1.2265 0.1282 2 C :px -0.0987 -0.9234 0.7188 -1.6439 0.2654 2.7459 -5.2114 3 C :px -0.1932 2.2944 -5.2736 0.7676 -8.1984 -12.1083 3.6507 4 C :px -0.1773 -1.9671 -0.2191 -2.4368 -0.6222 0.4461 -1.7599 5 C :dxz 0.0474 -0.0011 0.0488 -0.0812 -0.3256 0.1189 -0.0296 6 C :dxz -0.0670 -0.2248 -0.4497 -0.7771 0.3802 -0.4917 -2.4386 7 C :dxz 0.0221 -0.3233 -0.4408 -1.8107 -3.3100 -0.1925 -1.8317 8 C :fxxx 0.0001 -0.0125 0.0203 -0.0053 0.0473 0.0521 -0.0174 9 C :fxyy 0.0001 -0.0125 0.0203 -0.0053 0.0473 0.0521 -0.0174 10 C :fxzz 0.0080 -0.0256 0.0199 -0.0558 -0.0656 0.0795 -0.1230 11 C :fxxx -0.0053 -0.3050 0.4386 -0.3242 0.5453 1.2667 -1.0936 12 C :fxyy -0.0053 -0.3050 0.4386 -0.3242 0.5453 1.2667 -1.0936 13 C :fxzz -0.0055 -0.3714 0.3697 -0.6128 0.1043 1.2663 -1.5221 14 C :g500 0.0089 0.0060 0.0220 0.0040 -0.0893 0.0369 0.0518 15 C :g500 0.0089 0.0060 0.0220 0.0040 -0.0893 0.0369 0.0518 16 C :g500 0.0100 0.0018 0.0242 -0.0101 -0.1545 0.0518 0.0635 17 O :px 0.8618 0.2587 0.1034 -0.5418 0.4662 -0.2230 0.5034 18 O :px -0.0217 0.0387 0.2962 0.2306 -1.2492 0.4717 0.6306 19 O :px -0.0592 0.3908 -0.5893 1.1389 7.8773 -2.0394 2.5436 20 O :px -0.1325 0.8753 2.6730 4.1417 3.0443 1.6429 3.6570 21 O :dxz -0.0108 -0.0061 -0.0018 -0.0231 0.0059 -0.0289 -0.0855 22 O :dxz -0.0472 -0.0319 0.0615 -0.0266 -0.2672 0.0748 -0.0595 23 O :dxz -0.0282 -0.2760 -0.3677 -1.1492 -0.7426 -0.3629 -3.7834 24 O :fxxx 0.0000 0.0005 0.0066 0.0043 -0.0217 0.0088 0.0107 25 O :fxyy 0.0000 0.0005 0.0066 0.0043 -0.0217 0.0088 0.0107 26 O :fxzz 0.0062 0.0067 0.0009 0.0141 0.0101 -0.0021 0.0382 27 O :fxxx 0.0002 0.0067 0.1246 0.0591 -0.6227 0.2137 0.1856 28 O :fxyy 0.0002 0.0067 0.1246 0.0591 -0.6227 0.2137 0.1856 29 O :fxzz 0.0046 0.0467 0.1729 0.2086 -0.5525 0.2500 0.6975 30 O :g500 0.0024 -0.0012 -0.0065 -0.0124 -0.0010 -0.0092 -0.0303 31 O :g500 0.0024 -0.0012 -0.0065 -0.0124 -0.0010 -0.0092 -0.0303 32 O :g500 0.0003 -0.0065 -0.0076 -0.0260 -0.0135 -0.0051 -0.0811 Orbital 8 9 10 11 1 C :px -0.0000 -0.4427 -0.7300 -0.7002 2 C :px 0.0000 0.8562 1.7093 4.2957 3 C :px -0.0000 1.1537 -13.4883 -2.5859 4 C :px 0.0000 0.6729 0.5683 0.3414 5 C :dxz -0.0000 0.4453 -0.6766 0.6884 6 C :dxz 0.0000 -1.2095 2.9203 -0.1081 7 C :dxz 0.0000 2.3940 -1.4415 0.8867 8 C :fxxx 0.0221 0.0064 0.1204 -0.0642 9 C :fxyy -0.0662 0.0064 0.1204 -0.0642 10 C :fxzz 0.0000 0.1603 0.0826 0.2645 11 C :fxxx -0.2208 0.0895 1.6001 1.0294 12 C :fxyy 0.6625 0.0895 1.6001 1.0294 13 C :fxzz 0.0000 1.5389 1.7204 0.3559 14 C :g500 -0.0093 0.1456 -0.2783 0.1347 15 C :g500 0.0280 0.1456 -0.2783 0.1347 16 C :g500 -0.0000 0.3193 -0.2592 0.1513 17 O :px 0.0000 0.4865 -0.1111 0.2743 18 O :px -0.0000 1.5105 -1.4114 4.1075 19 O :px -0.0000 -10.7380 5.6040 -18.1787 20 O :px -0.0000 -1.3675 1.7476 0.0132 21 O :dxz -0.0000 -0.0150 -0.0179 0.0171 22 O :dxz 0.0000 0.5105 0.1108 0.5840 23 O :dxz 0.0000 0.1381 -1.2527 2.8665 24 O :fxxx -0.0021 0.0309 -0.0180 0.0605 25 O :fxyy 0.0062 0.0309 -0.0180 0.0605 26 O :fxzz -0.0000 -0.0120 -0.0135 -0.0249 27 O :fxxx 0.0120 0.8065 -0.6099 1.8443 28 O :fxyy -0.0360 0.8065 -0.6099 1.8443 29 O :fxzz 0.0000 0.9836 -0.4516 1.3476 30 O :g500 -0.0021 -0.0020 -0.0106 -0.0089 31 O :g500 0.0062 -0.0020 -0.0106 -0.0089 32 O :g500 -0.0000 -0.0114 -0.0430 0.0644 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :py 0.7637 0.0285 -0.4215 0.2867 0.1054 1.2265 0.1282 2 C :py -0.0987 -0.9234 0.7188 -1.6439 0.2654 2.7459 -5.2114 3 C :py -0.1932 2.2944 -5.2736 0.7676 -8.1984 -12.1083 3.6507 4 C :py -0.1773 -1.9671 -0.2191 -2.4368 -0.6222 0.4461 -1.7599 5 C :dyz 0.0474 -0.0011 0.0488 -0.0812 -0.3256 0.1189 -0.0296 6 C :dyz -0.0670 -0.2248 -0.4497 -0.7771 0.3802 -0.4917 -2.4386 7 C :dyz 0.0221 -0.3233 -0.4408 -1.8107 -3.3100 -0.1925 -1.8317 8 C :fxxy 0.0001 -0.0125 0.0203 -0.0053 0.0473 0.0521 -0.0174 9 C :fyyy 0.0001 -0.0125 0.0203 -0.0053 0.0473 0.0521 -0.0174 10 C :fyzz 0.0080 -0.0256 0.0199 -0.0558 -0.0656 0.0795 -0.1230 11 C :fxxy -0.0053 -0.3050 0.4386 -0.3242 0.5453 1.2667 -1.0936 12 C :fyyy -0.0053 -0.3050 0.4386 -0.3242 0.5453 1.2667 -1.0936 13 C :fyzz -0.0055 -0.3714 0.3697 -0.6128 0.1043 1.2663 -1.5221 14 C :g500 0.0089 0.0060 0.0220 0.0040 -0.0893 0.0369 0.0518 15 C :g500 0.0089 0.0060 0.0220 0.0040 -0.0893 0.0369 0.0518 16 C :g500 0.0100 0.0018 0.0242 -0.0101 -0.1545 0.0518 0.0635 17 O :py 0.8618 0.2587 0.1034 -0.5418 0.4662 -0.2230 0.5034 18 O :py -0.0217 0.0387 0.2962 0.2306 -1.2492 0.4717 0.6306 19 O :py -0.0592 0.3908 -0.5893 1.1389 7.8773 -2.0394 2.5436 20 O :py -0.1325 0.8753 2.6730 4.1417 3.0443 1.6429 3.6570 21 O :dyz -0.0108 -0.0061 -0.0018 -0.0231 0.0059 -0.0289 -0.0855 22 O :dyz -0.0472 -0.0319 0.0615 -0.0266 -0.2672 0.0748 -0.0595 23 O :dyz -0.0282 -0.2760 -0.3677 -1.1492 -0.7426 -0.3629 -3.7834 24 O :fxxy 0.0000 0.0005 0.0066 0.0043 -0.0217 0.0088 0.0107 25 O :fyyy 0.0000 0.0005 0.0066 0.0043 -0.0217 0.0088 0.0107 26 O :fyzz 0.0062 0.0067 0.0009 0.0141 0.0101 -0.0021 0.0382 27 O :fxxy 0.0002 0.0067 0.1246 0.0591 -0.6227 0.2137 0.1856 28 O :fyyy 0.0002 0.0067 0.1246 0.0591 -0.6227 0.2137 0.1856 29 O :fyzz 0.0046 0.0467 0.1729 0.2086 -0.5525 0.2500 0.6975 30 O :g500 0.0024 -0.0012 -0.0065 -0.0124 -0.0010 -0.0092 -0.0303 31 O :g500 0.0024 -0.0012 -0.0065 -0.0124 -0.0010 -0.0092 -0.0303 32 O :g500 0.0003 -0.0065 -0.0076 -0.0260 -0.0135 -0.0051 -0.0811 Orbital 8 9 10 11 1 C :py -0.0000 -0.4427 -0.7300 -0.7002 2 C :py 0.0000 0.8562 1.7093 4.2957 3 C :py -0.0000 1.1537 -13.4883 -2.5859 4 C :py 0.0000 0.6729 0.5683 0.3414 5 C :dyz -0.0000 0.4453 -0.6766 0.6884 6 C :dyz 0.0000 -1.2095 2.9203 -0.1081 7 C :dyz 0.0000 2.3940 -1.4415 0.8867 8 C :fxxy -0.0662 0.0064 0.1204 -0.0642 9 C :fyyy 0.0221 0.0064 0.1204 -0.0642 10 C :fyzz 0.0000 0.1603 0.0826 0.2645 11 C :fxxy 0.6625 0.0895 1.6001 1.0294 12 C :fyyy -0.2208 0.0895 1.6001 1.0294 13 C :fyzz 0.0000 1.5389 1.7204 0.3559 14 C :g500 0.0280 0.1456 -0.2783 0.1347 15 C :g500 -0.0093 0.1456 -0.2783 0.1347 16 C :g500 -0.0000 0.3193 -0.2592 0.1513 17 O :py 0.0000 0.4865 -0.1111 0.2743 18 O :py -0.0000 1.5105 -1.4114 4.1075 19 O :py -0.0000 -10.7380 5.6040 -18.1787 20 O :py -0.0000 -1.3675 1.7476 0.0132 21 O :dyz -0.0000 -0.0150 -0.0179 0.0171 22 O :dyz 0.0000 0.5105 0.1108 0.5840 23 O :dyz 0.0000 0.1381 -1.2527 2.8665 24 O :fxxy 0.0062 0.0309 -0.0180 0.0605 25 O :fyyy -0.0021 0.0309 -0.0180 0.0605 26 O :fyzz -0.0000 -0.0120 -0.0135 -0.0249 27 O :fxxy -0.0360 0.8065 -0.6099 1.8443 28 O :fyyy 0.0120 0.8065 -0.6099 1.8443 29 O :fyzz -0.0000 0.9836 -0.4516 1.3476 30 O :g500 0.0062 -0.0020 -0.0106 -0.0089 31 O :g500 -0.0021 -0.0020 -0.0106 -0.0089 32 O :g500 -0.0000 -0.0114 -0.0430 0.0644 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :dxy 0.3942 0.1659 1.1409 0.3716 -2.3361 -1.1945 -0.7822 2 C :dxy -2.0004 -0.3893 -7.2156 -3.8576 10.4316 7.9962 1.1298 3 C :dxy 1.3355 1.1132 0.8656 -0.6414 -1.0540 0.0663 -0.5004 4 C :fxyz -0.0007 0.1131 -0.1112 -0.1888 -0.1541 0.5613 -0.1452 5 C :fxyz 0.1025 0.4956 0.0260 -2.4287 0.0814 1.1249 -1.3817 6 C :g500 0.1893 0.0693 0.6056 0.2440 -1.1049 -0.6939 -0.3362 7 C :g500 0.1893 0.0693 0.6056 0.2440 -1.1049 -0.6939 -0.3362 8 C :g500 0.2011 0.1754 0.5664 -0.0376 -1.2045 -0.3116 -0.5116 9 O :dxy 0.0018 -0.0848 0.0233 0.0284 0.0011 -0.0614 0.1175 10 O :dxy 0.0339 0.1472 -0.1022 0.0417 -0.4388 0.4351 0.3862 11 O :dxy -0.0928 -1.9734 0.7559 2.9146 0.3962 -2.4704 1.6151 12 O :fxyz -0.0060 0.0059 -0.0162 -0.0029 0.0315 0.0261 0.0517 13 O :fxyz 0.0310 0.3489 -0.1174 -0.7999 -0.3796 1.7308 -1.8254 14 O :g500 -0.0024 -0.0219 0.0041 0.0312 0.0025 -0.0215 0.0883 15 O :g500 -0.0024 -0.0219 0.0041 0.0312 0.0025 -0.0215 0.0883 16 O :g500 0.0001 -0.0620 0.0436 0.1030 0.0150 -0.1855 0.1389 Orbital 8 9 10 1 C :dxy 0.0000 0.0296 -0.4279 2 C :dxy 0.0000 -1.5061 8.3376 3 C :dxy 0.0000 -0.2957 -0.4531 4 C :fxyz 0.0000 0.0350 -0.1028 5 C :fxyz 0.0000 -1.2921 0.2006 6 C :g500 -0.2879 0.1817 -0.9842 7 C :g500 0.2879 0.1817 -0.9842 8 C :g500 -0.0000 -0.9627 -0.9285 9 O :dxy 0.0000 0.1198 0.0351 10 O :dxy -0.0000 0.3967 -0.0782 11 O :dxy -0.0000 1.2492 -0.2506 12 O :fxyz 0.0000 -0.1318 -0.0511 13 O :fxyz 0.0000 -0.4593 0.0879 14 O :g500 -0.0029 0.0874 0.0008 15 O :g500 0.0029 0.0874 0.0008 16 O :g500 -0.0000 0.1780 0.0576 Total CPU time used in SIRIUS : 2.63 seconds Total wall time used in SIRIUS : 0.95 seconds Date and time (Linux) : Wed Jan 22 13:56:38 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 : -111.8152102374385777 Iter. 1: Coupled cluster CC2 energy : -111.8151823160908975 Iter. 2: Coupled cluster CC2 energy : -111.8166479765760783 Iter. 3: Coupled cluster CC2 energy : -111.8167664704951818 Iter. 4: Coupled cluster CC2 energy : -111.8167238823463236 Iter. 5: Coupled cluster CC2 energy : -111.8167242955889833 Iter. 6: Coupled cluster CC2 energy : -111.8167256101245215 Iter. 7: Coupled cluster CC2 energy : -111.8167255885063014 Iter. 8: Coupled cluster CC2 energy : -111.8167255405238336 Iter. 9: Coupled cluster CC2 energy : -111.8167255458260314 CC2 energy converged to within 0.10D-07 is -111.816725545826 Final 2-norm of the CC vector function: 3.21993303D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -111.3969394761 Total MP2 energy: -111.8152102374 Total CC2 energy: -111.8167255458 +--------------------------------------------+ ! 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 0.4314081929 11.7392140881 2 0.4796042855 13.0506964807 3 0.6199746975 16.8703696947 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -111.385317352932645 @@ 1 2 -111.337121260353527 @@ 1 3 -111.196750848306749 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8716 % Double Excitation Contribution : 3.1284 % ||T1||/||T2|| : 5.5646 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 | | 0.976194 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.062508 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.074128 | | 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | 0.049380 | | 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | -0.048394 | | 2 1 2 1 | 5 1 1 5 | 280 221 | 39281 | 0.037906 | | 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | -0.048394 | | 3 1 3 1 | 5 1 1 5 | 311 221 | 48426 | 0.037906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.196847 Printed all double excitations greater than 0.035375 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5394 % Double Excitation Contribution : 2.4606 % ||T1||/||T2|| : 6.2960 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 | | 0.973865 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.044751 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.088705 | | 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | 0.047540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.197524 Printed all double excitations greater than 0.031373 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6578 % Double Excitation Contribution : 3.3422 % ||T1||/||T2|| : 5.3778 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 | | 0.967642 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.050124 | | 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | -0.087926 | | 1 1 1 1 | 7 3 5 5 | 227 223 | 25874 | 0.060858 | | 2 1 2 1 | 2 3 1 5 | 277 223 | 38449 | -0.047896 | | 2 1 2 1 | 5 3 1 5 | 280 223 | 39283 | 0.037030 | | 3 1 3 1 | 2 3 1 5 | 308 223 | 47501 | -0.047896 | | 3 1 3 1 | 5 3 1 5 | 311 223 | 48428 | 0.037030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.196629 Printed all double excitations greater than 0.036563 -------------------------- 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 0.4014189558 10.9231654346 2 0.4441038968 12.0846817641 3 0.6024242196 16.3927968965 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -111.415306590058080 @@ 1 2 -111.372621649057237 @@ 1 3 -111.214301326240047 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3989 % Double Excitation Contribution (+/-): 0.1458 % / 0.4552 % ||T1||/||T2|| : 12.8596 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 | | 0.827513 | | 1 1 | 2 5 | 222 | | 0.525816 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.019712 | | 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | 0.020611 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.018388 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.018388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.199398 Printed all double excitations greater than 0.015506 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2436 % Double Excitation Contribution (+/-): 0.1547 % / 0.6016 % ||T1||/||T2|| : 11.4548 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 | | -0.522022 | | 1 1 | 2 5 | 222 | | 0.816077 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.042086 | | 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | 0.022906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.199242 Printed all double excitations greater than 0.017394 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0723 % Double Excitation Contribution (+/-): 0.2159 % / 0.7118 % ||T1||/||T2|| : 10.3340 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 | | 0.943470 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.029552 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.031514 | | 1 1 1 1 | 7 3 5 5 | 227 223 | (-) 25874 | 0.021252 | | 2 1 2 1 | 2 3 1 5 | 277 223 | (-) 38449 | -0.022700 | | 3 1 3 1 | 2 3 1 5 | 308 223 | (-) 47501 | -0.022700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9452 Printed all single excitations greater than 0.199070 Printed all double excitations greater than 0.019264 ******************************************************************************* -------------------------- 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 0.4164777986 11.3329373913 2 0.5644668093 15.3599232225 3 0.6617268738 18.0065042048 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -111.400247747273909 @@ 2 2 -111.252258736493374 @@ 2 3 -111.154998672034282 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6064 % Double Excitation Contribution : 3.3936 % ||T1||/||T2|| : 5.3355 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 | | 0.972812 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.071663 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.093376 | | 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | 0.055953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.196577 Printed all double excitations greater than 0.036843 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4953 % Double Excitation Contribution : 2.5047 % ||T1||/||T2|| : 6.2390 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 126 | | 0.958743 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.036302 | | 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.040765 | | 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.050882 | | 1 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.037982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.197479 Printed all double excitations greater than 0.031653 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5822 % Double Excitation Contribution : 4.4178 % ||T1||/||T2|| : 4.6514 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 | | 0.943510 | | 2 1 | 3 4 | 96 | | -0.205778 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 31 30 3 3 | 93 140 | 31507 | -0.063409 | | 2 1 1 1 | 5 30 4 3 | 98 140 | 31512 | -0.042802 | | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.048784 | | 2 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.060465 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.056105 | | 1 1 2 1 | 50 30 1 3 | 205 140 | 31619 | -0.062459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.195532 Printed all double excitations greater than 0.042037 ******************************************************************************* -------------------------- 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 0.3730691940 10.1517291743 2 0.5049737299 13.7410341790 3 0.6484578009 17.6454343651 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -111.443656351844666 @@ 2 2 -111.311751815970865 @@ 2 3 -111.168267744895275 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4453 % Double Excitation Contribution (+/-): 0.1102 % / 0.4445 % ||T1||/||T2|| : 13.3894 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 | | 0.888127 | | 2 1 | 2 5 | 126 | | 0.363477 | | 2 1 | 3 5 | 127 | | -0.263461 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.015442 | | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.018316 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.027991 | | 1 1 2 1 | 50 21 1 4 | 205 186 | (-) 42015 | -0.020761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.199445 Printed all double excitations greater than 0.014896 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2811 % Double Excitation Contribution (+/-): 0.1582 % / 0.5608 % ||T1||/||T2|| : 11.7514 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 | | -0.417696 | | 2 1 | 2 5 | 126 | | 0.850517 | | 2 1 | 3 5 | 127 | | -0.243979 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.023061 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.023616 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.018485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.199280 Printed all double excitations greater than 0.016958 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5129 % Double Excitation Contribution (+/-): 0.4554 % / 1.0318 % ||T1||/||T2|| : 8.1391 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 | | 0.912235 | | 2 1 | 2 4 | 95 | | 0.261707 | | 2 1 | 3 4 | 96 | | -0.255837 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | 0.029216 | | 2 1 1 1 | 10 31 1 3 | 10 141 | (+) 31650 | -0.025214 | | 2 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | 0.028740 | | 1 1 2 1 | 50 30 1 3 | 205 140 | (+) 31619 | -0.024659 | | 1 1 2 1 | 50 30 1 3 | 205 140 | (-) 31619 | 0.028691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.198507 Printed all double excitations greater than 0.024389 ******************************************************************************* -------------------------- 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 0.4164777986 11.3329373913 2 0.5644668093 15.3599232225 3 0.6617268738 18.0065042048 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -111.400247747273838 @@ 3 2 -111.252258736492962 @@ 3 3 -111.154998672034239 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6064 % Double Excitation Contribution : 3.3936 % ||T1||/||T2|| : 5.3355 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 | | 0.972812 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.071663 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.093376 | | 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | 0.055953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.196577 Printed all double excitations greater than 0.036843 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4953 % Double Excitation Contribution : 2.5047 % ||T1||/||T2|| : 6.2390 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 126 | | 0.958743 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.036302 | | 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.040765 | | 3 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.037982 | | 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.050882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.197479 Printed all double excitations greater than 0.031653 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5822 % Double Excitation Contribution : 4.4178 % ||T1||/||T2|| : 4.6514 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 | | 0.943510 | | 3 1 | 3 4 | 96 | | -0.205778 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 31 30 3 3 | 93 140 | 31507 | -0.063409 | | 3 1 1 1 | 5 30 4 3 | 98 140 | 31512 | -0.042802 | | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.056105 | | 3 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.062459 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.048784 | | 1 1 3 1 | 34 30 1 3 | 205 140 | 31619 | -0.060465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.195532 Printed all double excitations greater than 0.042037 ******************************************************************************* -------------------------- 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 0.3730691940 10.1517291743 2 0.5049737299 13.7410341790 3 0.6484578009 17.6454343651 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -111.443656351844595 @@ 3 2 -111.311751815970638 @@ 3 3 -111.168267744895218 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4453 % Double Excitation Contribution (+/-): 0.1102 % / 0.4445 % ||T1||/||T2|| : 13.3894 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 | | 0.888127 | | 3 1 | 2 5 | 126 | | 0.363477 | | 3 1 | 3 5 | 127 | | -0.263461 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.015442 | | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.018316 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.027991 | | 1 1 3 1 | 34 21 1 4 | 205 186 | (-) 42015 | -0.020761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.199445 Printed all double excitations greater than 0.014896 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2811 % Double Excitation Contribution (+/-): 0.1582 % / 0.5608 % ||T1||/||T2|| : 11.7514 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 | | -0.417696 | | 3 1 | 2 5 | 126 | | 0.850517 | | 3 1 | 3 5 | 127 | | -0.243979 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.023061 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.023616 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.018485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.199280 Printed all double excitations greater than 0.016958 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5129 % Double Excitation Contribution (+/-): 0.4554 % / 1.0318 % ||T1||/||T2|| : 8.1391 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 | | 0.912235 | | 3 1 | 2 4 | 95 | | 0.261707 | | 3 1 | 3 4 | 96 | | -0.255837 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | 0.029216 | | 3 1 1 1 | 10 31 1 3 | 10 141 | (+) 31650 | -0.024659 | | 3 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | 0.028691 | | 1 1 3 1 | 34 30 1 3 | 205 140 | (-) 31619 | 0.028740 | | 2 2 3 1 | 31 4 1 5 | 142 128 | (+) 94338 | 0.025214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.198507 Printed all double excitations greater than 0.024389 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 99072 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 65 Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no.112 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7177372063 19.5306228833 2 0.8156327048 22.1944949046 3 0.8157345080 22.1972651093 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -111.098988339492962 @@ 4 2 -111.001092841024374 @@ 4 3 -111.000991037870790 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.5306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8385 % Double Excitation Contribution : 3.1615 % ||T1||/||T2|| : 5.5345 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 | | 0.981139 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.050226 | | 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.058572 | | 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | -0.063041 | | 4 1 1 1 | 3 44 5 3 | 67 154 | 72869 | -0.042298 | | 4 1 1 1 | 5 44 5 3 | 69 154 | 72871 | 0.049449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.196813 Printed all double excitations greater than 0.035561 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.1945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5771 % Double Excitation Contribution : 3.4229 % ||T1||/||T2|| : 5.3118 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 | | 0.646151 | | 3 2 | 1 1 | 81 | | -0.646151 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 3 | 95 63 | 14107 | -0.009158 | | 3 2 1 1 | 5 1 4 3 | 98 63 | 14110 | 0.009636 | | 3 2 1 1 | 2 1 5 3 | 126 63 | 14138 | 0.007881 | | 3 2 1 1 | 3 1 5 3 | 127 63 | 14139 | -0.009571 | | 3 2 1 1 | 1 2 3 4 | 63 95 | 21307 | 0.009158 | | 3 2 1 1 | 1 5 3 4 | 63 98 | 21985 | -0.009636 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.015983 | | 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | -0.013174 | | 3 2 1 1 | 1 2 3 5 | 63 126 | 28313 | -0.007881 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.015983 | | 3 2 1 1 | 1 3 3 5 | 63 127 | 28539 | 0.009571 | | 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | 0.013174 | | 4 2 2 1 | 4 1 1 3 | 159 63 | 14171 | 0.008272 | | 4 2 2 1 | 9 1 1 3 | 164 63 | 14176 | 0.011266 | | 4 2 2 1 | 1 1 1 5 | 156 125 | 28180 | 0.007958 | | 4 2 2 1 | 2 1 1 5 | 157 125 | 28181 | 0.010950 | | 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | 0.013861 | | 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | 0.009172 | | 4 2 2 1 | 4 3 1 5 | 159 127 | 28635 | -0.009224 | | 1 2 3 1 | 40 1 1 3 | 211 63 | 14223 | -0.008272 | | 1 2 3 1 | 41 1 1 3 | 212 63 | 14224 | 0.011266 | | 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | -0.013861 | | 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | -0.009172 | | 1 2 3 1 | 40 3 1 5 | 211 127 | 28687 | 0.009224 | | 3 1 1 2 | 1 1 3 1 | 63 156 | 35093 | 0.008272 | | 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | 0.013861 | | 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | 0.009172 | | 3 1 1 2 | 3 1 5 1 | 127 156 | 35157 | -0.009224 | | 3 1 1 2 | 1 2 3 1 | 63 157 | 35319 | -0.011266 | | 3 1 1 2 | 1 17 5 1 | 125 172 | 38771 | -0.007958 | | 3 1 1 2 | 1 18 5 1 | 125 173 | 38997 | -0.010950 | | 3 1 1 2 | 1 20 3 1 | 63 175 | 39387 | 0.008272 | | 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | 0.013861 | | 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | 0.009172 | | 3 1 1 2 | 3 20 5 1 | 127 175 | 39451 | -0.009224 | | 3 1 1 2 | 1 25 3 1 | 63 180 | 40517 | 0.011266 | | 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | -0.008818 | | 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | 0.026876 | | 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | 0.020715 | | 4 1 1 1 | 8 27 1 4 | 8 192 | 78206 | 0.010608 | | 4 1 1 1 | 9 27 1 4 | 9 192 | 78207 | 0.014483 | | 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | -0.019444 | | 4 1 1 1 | 16 27 1 4 | 16 192 | 78214 | 0.008177 | | 4 1 1 1 | 3 27 2 4 | 19 192 | 78217 | -0.008915 | | 4 1 1 1 | 11 27 4 4 | 59 192 | 78257 | 0.008889 | | 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | 0.036806 | | 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.011061 | | 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | 0.008818 | | 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | -0.009236 | | 4 1 1 1 | 16 27 4 4 | 64 192 | 78262 | -0.012464 | | 4 1 1 1 | 1 27 5 4 | 65 192 | 78263 | -0.023769 | | 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | -0.016021 | | 4 1 1 1 | 4 27 5 4 | 68 192 | 78266 | 0.008442 | | 4 1 1 1 | 10 27 5 4 | 74 192 | 78272 | -0.009002 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.030848 | | 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | 0.030475 | | 4 1 1 1 | 6 28 1 4 | 6 193 | 78346 | -0.014522 | | 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | -0.014840 | | 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | 0.008687 | | 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | 0.007408 | | 4 1 1 1 | 2 45 3 5 | 34 265 | 88598 | -0.010962 | | 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | 0.008818 | | 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | 0.009236 | | 4 1 1 1 | 3 46 1 5 | 3 266 | 88709 | 0.012464 | | 4 1 1 1 | 4 46 1 5 | 4 266 | 88710 | 0.023769 | | 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | 0.016021 | | 4 1 1 1 | 7 46 1 5 | 7 266 | 88713 | -0.008442 | | 4 1 1 1 | 13 46 1 5 | 13 266 | 88719 | 0.009002 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.030848 | | 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | -0.030475 | | 4 1 1 1 | 8 46 4 5 | 56 266 | 88762 | 0.014522 | | 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | 0.014840 | | 3 1 2 1 | 15 26 1 4 | 95 191 | 78151 | 0.010962 | | 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | -0.026876 | | 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | -0.020715 | | 3 1 2 1 | 9 45 1 5 | 89 265 | 88653 | -0.010608 | | 3 1 2 1 | 10 45 1 5 | 90 265 | 88654 | -0.014483 | | 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | 0.019444 | | 3 1 2 1 | 17 45 1 5 | 97 265 | 88661 | -0.008177 | | 3 1 2 1 | 20 45 1 5 | 100 265 | 88664 | 0.008915 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.030848 | | 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | -0.033331 | | 3 1 2 1 | 7 46 1 5 | 87 266 | 88793 | 0.014659 | | 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | 0.017420 | | 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | -0.007408 | | 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | 0.008818 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.030848 | | 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | 0.033331 | | 2 1 3 1 | 6 27 1 4 | 117 192 | 78315 | -0.014659 | | 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | -0.017420 | | 2 1 3 1 | 29 45 1 5 | 140 265 | 88704 | -0.008889 | | 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | -0.036806 | | 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.011061 | | 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | -0.008687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9270 Printed all single excitations greater than 0.196547 Printed all double excitations greater than 0.007400 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2846 % Double Excitation Contribution : 3.7154 % ||T1||/||T2|| : 5.0907 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 | | 0.653107 | | 3 2 | 1 1 | 81 | | 0.653107 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 14075 | 0.010968 | | 3 2 1 1 | 3 1 3 3 | 65 63 | 14077 | -0.008022 | | 3 2 1 1 | 2 1 4 3 | 95 63 | 14107 | 0.009561 | | 3 2 1 1 | 5 1 4 3 | 98 63 | 14110 | -0.009757 | | 3 2 1 1 | 2 1 5 3 | 126 63 | 14138 | -0.008336 | | 3 2 1 1 | 3 1 5 3 | 127 63 | 14139 | 0.009990 | | 3 2 1 1 | 1 3 3 3 | 63 65 | 14527 | -0.008022 | | 3 2 1 1 | 1 1 4 4 | 94 94 | 21112 | 0.009262 | | 3 2 1 1 | 2 1 4 4 | 95 94 | 21113 | 0.009229 | | 3 2 1 1 | 1 2 3 4 | 63 95 | 21307 | 0.009561 | | 3 2 1 1 | 1 2 4 4 | 94 95 | 21338 | 0.009229 | | 3 2 1 1 | 1 5 3 4 | 63 98 | 21985 | -0.009757 | | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.028887 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.022150 | | 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.018170 | | 3 2 1 1 | 1 2 3 5 | 63 126 | 28313 | -0.008336 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.022150 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.008013 | | 3 2 1 1 | 1 3 3 5 | 63 127 | 28539 | 0.009990 | | 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | 0.018170 | | 4 2 2 1 | 4 1 1 3 | 159 63 | 14171 | -0.008302 | | 4 2 2 1 | 9 1 1 3 | 164 63 | 14176 | -0.011331 | | 4 2 2 1 | 1 1 1 5 | 156 125 | 28180 | -0.008132 | | 4 2 2 1 | 2 1 1 5 | 157 125 | 28181 | -0.011295 | | 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | -0.014043 | | 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | -0.008965 | | 4 2 2 1 | 4 3 1 5 | 159 127 | 28635 | 0.009175 | | 1 2 3 1 | 41 1 1 3 | 212 63 | 14224 | -0.010652 | | 3 1 1 2 | 1 2 3 1 | 63 157 | 35319 | -0.010652 | | 3 1 1 2 | 1 17 5 1 | 125 172 | 38771 | -0.008132 | | 3 1 1 2 | 1 18 5 1 | 125 173 | 38997 | -0.011295 | | 3 1 1 2 | 1 20 3 1 | 63 175 | 39387 | 0.008302 | | 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | 0.014043 | | 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | 0.008965 | | 3 1 1 2 | 3 20 5 1 | 127 175 | 39451 | -0.009175 | | 3 1 1 2 | 1 25 3 1 | 63 180 | 40517 | 0.011331 | | 4 1 2 2 | 4 20 1 1 | 159 175 | 39483 | 0.009691 | | 1 1 3 2 | 40 1 1 1 | 211 156 | 35241 | 0.009494 | | 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | -0.027421 | | 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | -0.021065 | | 4 1 1 1 | 8 27 1 4 | 8 192 | 78206 | -0.010860 | | 4 1 1 1 | 9 27 1 4 | 9 192 | 78207 | -0.014761 | | 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | 0.019784 | | 4 1 1 1 | 16 27 1 4 | 16 192 | 78214 | -0.008348 | | 4 1 1 1 | 3 27 2 4 | 19 192 | 78217 | 0.009067 | | 4 1 1 1 | 11 27 4 4 | 59 192 | 78257 | -0.009092 | | 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | -0.037491 | | 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | -0.011187 | | 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | -0.008868 | | 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | 0.009368 | | 4 1 1 1 | 16 27 4 4 | 64 192 | 78262 | 0.012649 | | 4 1 1 1 | 1 27 5 4 | 65 192 | 78263 | 0.024139 | | 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | 0.016200 | | 4 1 1 1 | 4 27 5 4 | 68 192 | 78266 | -0.008558 | | 4 1 1 1 | 10 27 5 4 | 74 192 | 78272 | 0.009086 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.032683 | | 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | -0.030753 | | 4 1 1 1 | 6 28 1 4 | 6 193 | 78346 | 0.014662 | | 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | 0.014754 | | 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | -0.007794 | | 4 1 1 1 | 2 45 3 5 | 34 265 | 88598 | -0.011154 | | 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | 0.008868 | | 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | 0.009368 | | 4 1 1 1 | 3 46 1 5 | 3 266 | 88709 | 0.012649 | | 4 1 1 1 | 4 46 1 5 | 4 266 | 88710 | 0.024139 | | 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | 0.016200 | | 4 1 1 1 | 7 46 1 5 | 7 266 | 88713 | -0.008558 | | 4 1 1 1 | 13 46 1 5 | 13 266 | 88719 | 0.009086 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.032683 | | 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | -0.030753 | | 4 1 1 1 | 8 46 4 5 | 56 266 | 88762 | 0.014662 | | 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | 0.014754 | | 3 1 2 1 | 15 26 1 4 | 95 191 | 78151 | -0.011154 | | 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | -0.027421 | | 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | -0.021065 | | 3 1 2 1 | 9 45 1 5 | 89 265 | 88653 | -0.010860 | | 3 1 2 1 | 10 45 1 5 | 90 265 | 88654 | -0.014761 | | 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | 0.019784 | | 3 1 2 1 | 17 45 1 5 | 97 265 | 88661 | -0.008348 | | 3 1 2 1 | 20 45 1 5 | 100 265 | 88664 | 0.009067 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.035703 | | 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | -0.034706 | | 3 1 2 1 | 7 46 1 5 | 87 266 | 88793 | 0.015152 | | 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | 0.017738 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.035703 | | 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | -0.034706 | | 2 1 3 1 | 6 27 1 4 | 117 192 | 78315 | 0.015152 | | 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | 0.017738 | | 2 1 3 1 | 29 45 1 5 | 140 265 | 88704 | -0.009092 | | 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | -0.037491 | | 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.011187 | | 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | -0.007794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9381 Printed all single excitations greater than 0.196249 Printed all double excitations greater than 0.007710 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 198002 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 65 Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no.112 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6974482412 18.9785320573 2 0.8031693722 21.8553503716 3 0.8156754049 22.1956568331 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -111.119277304646317 @@ 4 2 -111.013556173664810 @@ 4 3 -111.001050140936528 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3933 % Double Excitation Contribution (+/-): 0.1214 % / 0.4853 % ||T1||/||T2|| : 12.7994 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 | | 0.979164 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.020930 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.027890 | | 4 1 1 1 | 5 44 5 3 | 69 154 | (-) 72871 | -0.019370 | | 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | 0.015673 | | 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | 0.015673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.199392 Printed all double excitations greater than 0.015578 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8894 % Double Excitation Contribution (+/-): 0.3262 % / 0.7844 % ||T1||/||T2|| : 9.4361 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 | | 0.623502 | | 2 3 | 2 1 | 113 | | 0.213613 | | 3 2 | 1 1 | 81 | | 0.623502 | | 3 2 | 2 1 | 82 | | 0.213613 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 3 | 95 63 | (-) 14107 | -0.004342 | | 3 2 1 1 | 5 1 4 3 | 98 63 | (-) 14110 | 0.004598 | | 3 2 1 1 | 3 1 5 3 | 127 63 | (-) 14139 | -0.004451 | | 3 2 1 1 | 1 2 3 4 | 63 95 | (-) 21307 | 0.004342 | | 3 2 1 1 | 1 5 3 4 | 63 98 | (-) 21985 | -0.004598 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.008330 | | 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | -0.006651 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.008330 | | 3 2 1 1 | 1 3 3 5 | 63 127 | (-) 28539 | 0.004451 | | 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | 0.006651 | | 4 2 2 1 | 9 1 1 3 | 164 63 | (-) 14176 | 0.005015 | | 4 2 2 1 | 1 1 1 5 | 156 125 | (-) 28180 | -0.004261 | | 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | 0.005370 | | 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.008140 | | 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | -0.005735 | | 1 2 3 1 | 40 3 1 5 | 211 127 | (-) 28687 | 0.006069 | | 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.008140 | | 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | 0.005735 | | 3 1 1 2 | 3 1 5 1 | 127 156 | (-) 35157 | -0.006069 | | 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | -0.005370 | | 3 1 1 2 | 1 17 5 1 | 125 172 | (-) 38771 | 0.004261 | | 3 1 1 2 | 1 25 3 1 | 63 180 | (-) 40517 | 0.005015 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.005320 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | -0.011514 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | 0.012611 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | -0.008669 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.009758 | | 4 1 1 1 | 8 27 1 4 | 8 192 | (+) 78206 | -0.004552 | | 4 1 1 1 | 8 27 1 4 | 8 192 | (-) 78206 | 0.004971 | | 4 1 1 1 | 9 27 1 4 | 9 192 | (+) 78207 | -0.006663 | | 4 1 1 1 | 9 27 1 4 | 9 192 | (-) 78207 | 0.006812 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.008020 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.009196 | | 4 1 1 1 | 3 27 2 4 | 19 192 | (-) 78217 | -0.004235 | | 4 1 1 1 | 11 27 4 4 | 59 192 | (-) 78257 | 0.004239 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | -0.012053 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | 0.017263 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | -0.005629 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | 0.005186 | | 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | 0.004249 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | 0.004561 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | -0.004289 | | 4 1 1 1 | 16 27 4 4 | 64 192 | (-) 78262 | -0.005941 | | 4 1 1 1 | 1 27 5 4 | 65 192 | (+) 78263 | 0.009179 | | 4 1 1 1 | 1 27 5 4 | 65 192 | (-) 78263 | -0.011298 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | 0.005651 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | -0.007657 | | 4 1 1 1 | 10 27 5 4 | 74 192 | (-) 78272 | -0.004345 | | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.012523 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.012372 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.013976 | | 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | 0.007310 | | 4 1 1 1 | 6 28 1 4 | 6 193 | (-) 78346 | -0.006744 | | 4 1 1 1 | 8 28 1 4 | 8 193 | (+) 78348 | 0.006886 | | 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | -0.007012 | | 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | 0.004708 | | 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | 0.004323 | | 4 1 1 1 | 2 45 3 5 | 34 265 | (+) 88598 | -0.004755 | | 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | 0.005197 | | 4 1 1 1 | 5 45 3 5 | 37 265 | (+) 88601 | -0.004802 | | 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | -0.004249 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | 0.004561 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | -0.004289 | | 4 1 1 1 | 3 46 1 5 | 3 266 | (-) 88709 | -0.005941 | | 4 1 1 1 | 4 46 1 5 | 4 266 | (+) 88710 | 0.009179 | | 4 1 1 1 | 4 46 1 5 | 4 266 | (-) 88710 | -0.011298 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | 0.005651 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | -0.007657 | | 4 1 1 1 | 13 46 1 5 | 13 266 | (-) 88719 | -0.004345 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.012523 | | 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.013976 | | 4 1 1 1 | 8 46 4 5 | 56 266 | (-) 88762 | -0.006744 | | 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | -0.007012 | | 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.012372 | | 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | -0.007310 | | 3 1 2 1 | 15 26 1 4 | 95 191 | (+) 78151 | -0.004755 | | 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | 0.005197 | | 3 1 2 1 | 18 26 1 4 | 98 191 | (+) 78154 | -0.004802 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | -0.011514 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | 0.012611 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | -0.008669 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.009758 | | 3 1 2 1 | 9 45 1 5 | 89 265 | (+) 88653 | -0.004552 | | 3 1 2 1 | 9 45 1 5 | 89 265 | (-) 88653 | 0.004971 | | 3 1 2 1 | 10 45 1 5 | 90 265 | (+) 88654 | -0.006663 | | 3 1 2 1 | 10 45 1 5 | 90 265 | (-) 88654 | 0.006812 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | 0.008020 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.009196 | | 3 1 2 1 | 20 45 1 5 | 100 265 | (-) 88664 | -0.004235 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.013979 | | 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.015872 | | 3 1 2 1 | 7 46 1 5 | 87 266 | (-) 88793 | -0.006997 | | 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | -0.008437 | | 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | 0.004323 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.013979 | | 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.015872 | | 2 1 3 1 | 6 27 1 4 | 117 192 | (-) 78315 | -0.006997 | | 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | -0.008437 | | 2 1 3 1 | 29 45 1 5 | 140 265 | (-) 88704 | 0.004239 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | -0.012053 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | 0.017263 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | -0.005629 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | 0.005186 | | 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.004708 | | 4 2 1 2 | 2 3 3 1 | 34 278 | (+) 90444 | -0.006886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9358 Printed all single excitations greater than 0.198886 Printed all double excitations greater than 0.004215 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7265 % Double Excitation Contribution (+/-): 0.3730 % / 0.9006 % ||T1||/||T2|| : 8.8047 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 | | -0.652817 | | 3 2 | 1 1 | 81 | | 0.652817 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 14075 | -0.005479 | | 3 2 1 1 | 2 1 4 3 | 95 63 | (-) 14107 | -0.004808 | | 3 2 1 1 | 5 1 4 3 | 98 63 | (-) 14110 | 0.004894 | | 3 2 1 1 | 3 1 5 3 | 127 63 | (-) 14139 | -0.005057 | | 3 2 1 1 | 1 1 4 4 | 94 94 | (-) 21112 | -0.004601 | | 3 2 1 1 | 2 1 4 4 | 95 94 | (-) 21113 | -0.004718 | | 3 2 1 1 | 1 2 3 4 | 63 95 | (-) 21307 | -0.004808 | | 3 2 1 1 | 1 2 4 4 | 94 95 | (-) 21338 | -0.004718 | | 3 2 1 1 | 1 5 3 4 | 63 98 | (-) 21985 | 0.004894 | | 3 2 1 1 | 1 1 3 5 | 63 125 | (+) 28087 | 0.005681 | | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.013551 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.010804 | | 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | -0.008678 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.010804 | | 3 2 1 1 | 1 3 3 5 | 63 127 | (-) 28539 | -0.005057 | | 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | -0.008678 | | 4 2 2 1 | 9 1 1 3 | 164 63 | (-) 14176 | 0.005326 | | 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | 0.005326 | | 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | 0.005326 | | 3 1 1 2 | 1 25 3 1 | 63 180 | (-) 40517 | -0.005326 | | 4 1 2 2 | 4 20 1 1 | 159 175 | (-) 39483 | 0.004909 | | 1 1 3 2 | 40 1 1 1 | 211 156 | (-) 35241 | -0.004909 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | -0.012364 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | 0.013573 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | -0.009297 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.010462 | | 4 1 1 1 | 8 27 1 4 | 8 192 | (+) 78206 | -0.004899 | | 4 1 1 1 | 8 27 1 4 | 8 192 | (-) 78206 | 0.005356 | | 4 1 1 1 | 9 27 1 4 | 9 192 | (+) 78207 | -0.007133 | | 4 1 1 1 | 9 27 1 4 | 9 192 | (-) 78207 | 0.007313 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.008566 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.009820 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | -0.013059 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | 0.018586 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | -0.006176 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | 0.005589 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | 0.004956 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | -0.004667 | | 4 1 1 1 | 16 27 4 4 | 64 192 | (-) 78262 | -0.006295 | | 4 1 1 1 | 1 27 5 4 | 65 192 | (+) 78263 | 0.009795 | | 4 1 1 1 | 1 27 5 4 | 65 192 | (-) 78263 | -0.012004 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | 0.006196 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | -0.008093 | | 4 1 1 1 | 10 27 5 4 | 74 192 | (-) 78272 | -0.004548 | | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.014064 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.013923 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.014854 | | 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | 0.008256 | | 4 1 1 1 | 6 28 1 4 | 6 193 | (-) 78346 | -0.007151 | | 4 1 1 1 | 8 28 1 4 | 8 193 | (+) 78348 | 0.007439 | | 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | -0.007306 | | 4 1 1 1 | 2 45 3 5 | 34 265 | (+) 88598 | 0.005056 | | 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | -0.005536 | | 4 1 1 1 | 5 45 3 5 | 37 265 | (+) 88601 | 0.005092 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | -0.004956 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | 0.004667 | | 4 1 1 1 | 3 46 1 5 | 3 266 | (-) 88709 | 0.006295 | | 4 1 1 1 | 4 46 1 5 | 4 266 | (+) 88710 | -0.009795 | | 4 1 1 1 | 4 46 1 5 | 4 266 | (-) 88710 | 0.012004 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | -0.006196 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | 0.008093 | | 4 1 1 1 | 13 46 1 5 | 13 266 | (-) 88719 | 0.004548 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.014064 | | 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | -0.014854 | | 4 1 1 1 | 8 46 4 5 | 56 266 | (-) 88762 | 0.007151 | | 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | 0.007306 | | 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | -0.013923 | | 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | 0.008256 | | 3 1 2 1 | 15 26 1 4 | 95 191 | (+) 78151 | -0.005056 | | 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | 0.005536 | | 3 1 2 1 | 18 26 1 4 | 98 191 | (+) 78154 | -0.005092 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | 0.012364 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | -0.013573 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | 0.009297 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | -0.010462 | | 3 1 2 1 | 9 45 1 5 | 89 265 | (+) 88653 | 0.004899 | | 3 1 2 1 | 9 45 1 5 | 89 265 | (-) 88653 | -0.005356 | | 3 1 2 1 | 10 45 1 5 | 90 265 | (+) 88654 | 0.007133 | | 3 1 2 1 | 10 45 1 5 | 90 265 | (-) 88654 | -0.007313 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | -0.008566 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | 0.009820 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.017099 | | 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | -0.017373 | | 3 1 2 1 | 7 46 1 5 | 87 266 | (-) 88793 | 0.007586 | | 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | 0.008988 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.017099 | | 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.017373 | | 2 1 3 1 | 6 27 1 4 | 117 192 | (-) 78315 | -0.007586 | | 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | -0.008988 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | 0.013059 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | -0.018586 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.006176 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.005589 | | 4 2 1 2 | 2 3 3 1 | 34 278 | (+) 90444 | 0.007439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9276 Printed all single excitations greater than 0.198722 Printed all double excitations greater than 0.004514 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 : -111.8167255458260314 Iter. 1: Coupled cluster CCSD energy : -111.8225383164771074 Iter. 2: Coupled cluster CCSD energy : -111.8269335949425454 Iter. 3: Coupled cluster CCSD energy : -111.8268502509731235 Iter. 4: Coupled cluster CCSD energy : -111.8267999462094195 Iter. 5: Coupled cluster CCSD energy : -111.8268081732057198 Iter. 6: Coupled cluster CCSD energy : -111.8268081094754081 Iter. 7: Coupled cluster CCSD energy : -111.8268078907202607 Iter. 8: Coupled cluster CCSD energy : -111.8268078666751109 Iter. 9: Coupled cluster CCSD energy : -111.8268078663408289 CCSD energy converged to within 0.10D-07 is -111.826807866341 Final 2-norm of the CC vector function: 5.89464740D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -111.3969394761 Total RSTAR energy: -111.8167255458 Total CCSD energy: -111.8268078663 +--------------------------------------------+ ! 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 0.4305739225 11.7165124367 2 0.4766593491 12.9705606863 3 0.6186876923 16.8353485023 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -111.396233943812916 @@ 1 2 -111.350148517215217 @@ 1 3 -111.208120173996946 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8989 % Double Excitation Contribution : 4.1011 % ||T1||/||T2|| : 4.8357 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 | | 0.970771 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.063004 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.086409 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.042167 | | 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | 0.062474 | | 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | -0.052059 | | 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | -0.052059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.195856 Printed all double excitations greater than 0.040502 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3464 % Double Excitation Contribution : 3.6536 % ||T1||/||T2|| : 5.1352 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 | | 0.967028 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.056500 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.104218 | | 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | 0.074882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.196312 Printed all double excitations greater than 0.038229 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6258 % Double Excitation Contribution : 4.3742 % ||T1||/||T2|| : 4.6756 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 | | 0.960794 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.053094 | | 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | -0.099293 | | 1 1 1 1 | 7 3 5 5 | 227 223 | 25874 | 0.073919 | | 2 1 2 1 | 2 3 1 5 | 277 223 | 38449 | -0.051601 | | 3 1 3 1 | 2 3 1 5 | 308 223 | 47501 | -0.051601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.195577 Printed all double excitations greater than 0.041829 -------------------------- 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 0.4010163407 10.9122097203 2 0.4432429522 12.0612542695 3 0.6017555630 16.3746018252 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -111.425791525675308 @@ 1 2 -111.383564914185158 @@ 1 3 -111.225052303343659 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2381 % Double Excitation Contribution (+/-): 0.1416 % / 0.6202 % ||T1||/||T2|| : 11.4131 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 | | 0.829547 | | 1 1 | 2 5 | 222 | | 0.520834 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.021451 | | 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | 0.023819 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.020774 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.020774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.199237 Printed all double excitations greater than 0.017457 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0439 % Double Excitation Contribution (+/-): 0.1359 % / 0.8201 % ||T1||/||T2|| : 10.1781 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 | | -0.516069 | | 1 1 | 2 5 | 222 | | 0.817205 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.047113 | | 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | 0.027838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.199042 Printed all double excitations greater than 0.019556 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8721 % Double Excitation Contribution (+/-): 0.1922 % / 0.9357 % ||T1||/||T2|| : 9.3627 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 | | 0.943790 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.030803 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.037049 | | 1 1 1 1 | 7 3 5 5 | 227 223 | (-) 25874 | 0.027004 | | 2 1 2 1 | 2 3 1 5 | 277 223 | (-) 38449 | -0.024970 | | 3 1 3 1 | 2 3 1 5 | 308 223 | (-) 47501 | -0.024970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9461 Printed all single excitations greater than 0.198869 Printed all double excitations greater than 0.021241 ******************************************************************************* -------------------------- 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 0.4138284144 11.2608439801 2 0.5629527940 15.3187247693 3 0.6691347799 18.2080835832 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -111.412979451984469 @@ 2 2 -111.263855072350637 @@ 2 3 -111.157673086474205 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 : 95.3899 % Double Excitation Contribution : 4.6101 % ||T1||/||T2|| : 4.5488 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 | | 0.965793 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.075944 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.107785 | | 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | 0.074416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.195335 Printed all double excitations greater than 0.042942 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5933 % Double Excitation Contribution : 3.4067 % ||T1||/||T2|| : 5.3248 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 126 | | 0.953631 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.040143 | | 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.048202 | | 2 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.038099 | | 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.063254 | | 1 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.043590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.196564 Printed all double excitations greater than 0.036915 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5448 % Double Excitation Contribution : 4.4552 % ||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 | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.936819 | | 2 1 | 3 4 | 96 | | -0.223094 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 31 30 3 3 | 93 140 | 31507 | -0.053996 | | 2 1 1 1 | 25 30 5 3 | 149 140 | 31563 | -0.045125 | | 2 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.054152 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.050249 | | 1 1 2 1 | 50 30 1 3 | 205 140 | 31619 | -0.057685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.195494 Printed all double excitations greater than 0.042215 ******************************************************************************* -------------------------- 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 0.3716057430 10.1119066483 2 0.5031126771 13.6903923577 3 0.6541745671 17.8009954861 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -111.455202123308794 @@ 2 2 -111.323695189230591 @@ 2 3 -111.172633299227314 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2318 % Double Excitation Contribution (+/-): 0.1026 % / 0.6656 % ||T1||/||T2|| : 11.3655 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 | | 0.889155 | | 2 1 | 2 5 | 126 | | 0.358715 | | 2 1 | 3 5 | 127 | | -0.262672 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.017874 | | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.022841 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.035459 | | 1 1 2 1 | 50 21 1 4 | 205 186 | (-) 42015 | -0.027641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.199230 Printed all double excitations greater than 0.017529 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0294 % Double Excitation Contribution (+/-): 0.1494 % / 0.8212 % ||T1||/||T2|| : 10.1009 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 | | -0.412035 | | 2 1 | 2 5 | 126 | | 0.851460 | | 2 1 | 3 5 | 127 | | -0.244624 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.028539 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.030856 | | 2 1 1 1 | 28 23 3 4 | 90 188 | (-) 42352 | -0.020376 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.020559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.199027 Printed all double excitations greater than 0.019704 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5699 % Double Excitation Contribution (+/-): 0.3632 % / 1.0669 % ||T1||/||T2|| : 8.3022 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 | | 0.897973 | | 2 1 | 2 4 | 95 | | 0.285219 | | 2 1 | 3 4 | 96 | | -0.274523 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | 0.025061 | | 2 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | 0.025835 | | 1 1 2 1 | 50 30 1 3 | 205 140 | (-) 31619 | 0.025339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.198565 Printed all double excitations greater than 0.023917 ******************************************************************************* -------------------------- 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 0.4138284144 11.2608439801 2 0.5629527940 15.3187247693 3 0.6691347799 18.2080835832 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -111.412979451984455 @@ 3 2 -111.263855072350523 @@ 3 3 -111.157673086474205 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 : 95.3899 % Double Excitation Contribution : 4.6101 % ||T1||/||T2|| : 4.5488 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 | | 0.965793 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.075944 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.107785 | | 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | 0.074416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.195335 Printed all double excitations greater than 0.042942 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5933 % Double Excitation Contribution : 3.4067 % ||T1||/||T2|| : 5.3248 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 126 | | 0.953631 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.040143 | | 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.048202 | | 3 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.038099 | | 3 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.043590 | | 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.063254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.196564 Printed all double excitations greater than 0.036915 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5448 % Double Excitation Contribution : 4.4552 % ||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 | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.936819 | | 3 1 | 3 4 | 96 | | -0.223094 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 31 30 3 3 | 93 140 | 31507 | -0.053996 | | 3 1 1 1 | 25 30 5 3 | 149 140 | 31563 | -0.045125 | | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.050249 | | 3 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.057685 | | 1 1 3 1 | 34 30 1 3 | 205 140 | 31619 | -0.054152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.195494 Printed all double excitations greater than 0.042215 ******************************************************************************* -------------------------- 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 0.3716057430 10.1119066483 2 0.5031126771 13.6903923578 3 0.6541745671 17.8009954861 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -111.455202123308780 @@ 3 2 -111.323695189230534 @@ 3 3 -111.172633299227300 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2318 % Double Excitation Contribution (+/-): 0.1026 % / 0.6656 % ||T1||/||T2|| : 11.3655 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 | | 0.889155 | | 3 1 | 2 5 | 126 | | 0.358715 | | 3 1 | 3 5 | 127 | | -0.262672 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.017874 | | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.022841 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.035459 | | 1 1 3 1 | 34 21 1 4 | 205 186 | (-) 42015 | -0.027641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.199230 Printed all double excitations greater than 0.017529 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0294 % Double Excitation Contribution (+/-): 0.1494 % / 0.8212 % ||T1||/||T2|| : 10.1009 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 | | -0.412035 | | 3 1 | 2 5 | 126 | | 0.851460 | | 3 1 | 3 5 | 127 | | -0.244624 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.028539 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.030856 | | 3 1 1 1 | 28 23 3 4 | 90 188 | (-) 42352 | -0.020376 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.020559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.199027 Printed all double excitations greater than 0.019704 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5699 % Double Excitation Contribution (+/-): 0.3632 % / 1.0669 % ||T1||/||T2|| : 8.3022 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 | | 0.897973 | | 3 1 | 2 4 | 95 | | 0.285219 | | 3 1 | 3 4 | 96 | | -0.274523 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | 0.025061 | | 3 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | 0.025339 | | 1 1 3 1 | 34 30 1 3 | 205 140 | (-) 31619 | 0.025835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.198565 Printed all double excitations greater than 0.023917 ******************************************************************************* -------------------------- 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 0.7116163250 19.3640652299 2 0.8118691968 22.0920846413 3 0.8150440253 22.1784761195 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -111.115191541332976 @@ 4 2 -111.014938669578001 @@ 4 3 -111.011763841075378 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6247 % Double Excitation Contribution : 5.3753 % ||T1||/||T2|| : 4.1957 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 | | 0.970171 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.063595 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.046822 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.046822 | | 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.069632 | | 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | -0.082631 | | 4 1 1 1 | 3 44 5 3 | 67 154 | 72869 | -0.051333 | | 4 1 1 1 | 5 44 5 3 | 69 154 | 72871 | 0.063366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.194550 Printed all double excitations greater than 0.046369 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9147 % Double Excitation Contribution : 6.0853 % ||T1||/||T2|| : 3.9285 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 | | 0.636717 | | 3 2 | 1 1 | 81 | | 0.636717 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.070838 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.068733 | | 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.053260 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.068733 | | 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | 0.053260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9116 Printed all single excitations greater than 0.193819 Printed all double excitations greater than 0.049337 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7022 % Double Excitation Contribution : 4.2978 % ||T1||/||T2|| : 4.7189 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 | | 0.639153 | | 3 2 | 1 1 | 81 | | -0.639153 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.044659 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.044659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9061 Printed all single excitations greater than 0.195655 Printed all double excitations greater than 0.041462 ******************************************************************************* -------------------------- 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 0.6934207495 18.8689384331 2 0.8012271792 21.8025006113 3 0.8104818641 22.0543333997 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -111.133387116866800 @@ 4 2 -111.025580687189574 @@ 4 3 -111.016326002223764 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0748 % Double Excitation Contribution (+/-): 0.1198 % / 0.8054 % ||T1||/||T2|| : 10.3483 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 | | 0.979735 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.027699 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.038802 | | 4 1 1 1 | 5 44 5 3 | 69 154 | (-) 72871 | -0.027402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.199073 Printed all double excitations greater than 0.019237 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6951 % Double Excitation Contribution (+/-): 0.2807 % / 1.0242 % ||T1||/||T2|| : 8.6968 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 | | 0.618980 | | 2 3 | 2 1 | 113 | | 0.220386 | | 2 3 | 3 1 | 114 | | -0.205321 | | 3 2 | 1 1 | 81 | | 0.618980 | | 3 2 | 2 1 | 82 | | 0.220386 | | 3 2 | 3 1 | 83 | | -0.205321 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 5 1 4 3 | 98 63 | (-) 14110 | 0.005053 | | 3 2 1 1 | 3 1 5 3 | 127 63 | (-) 14139 | -0.005412 | | 3 2 1 1 | 1 5 3 4 | 63 98 | (-) 21985 | -0.005053 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.021133 | | 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | -0.015960 | | 3 2 1 1 | 5 1 5 5 | 129 125 | (-) 28153 | -0.009622 | | 3 2 1 1 | 6 1 5 5 | 130 125 | (-) 28154 | 0.005173 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.021133 | | 3 2 1 1 | 1 3 3 5 | 63 127 | (-) 28539 | 0.005412 | | 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | 0.015960 | | 3 2 1 1 | 1 5 5 5 | 125 129 | (-) 29053 | 0.009622 | | 3 2 1 1 | 1 6 5 5 | 125 130 | (-) 29279 | -0.005173 | | 4 2 2 1 | 9 1 1 3 | 164 63 | (-) 14176 | 0.005123 | | 4 2 2 1 | 1 1 1 5 | 156 125 | (-) 28180 | -0.004943 | | 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | -0.004809 | | 4 2 2 1 | 4 3 1 5 | 159 127 | (-) 28635 | 0.004755 | | 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | 0.005454 | | 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.010295 | | 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | -0.008734 | | 1 2 3 1 | 40 3 1 5 | 211 127 | (-) 28687 | 0.009526 | | 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.010295 | | 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | 0.008734 | | 3 1 1 2 | 3 1 5 1 | 127 156 | (-) 35157 | -0.009526 | | 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | -0.005454 | | 3 1 1 2 | 1 17 5 1 | 125 172 | (-) 38771 | 0.004943 | | 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | -0.004809 | | 3 1 1 2 | 3 20 5 1 | 127 175 | (-) 39451 | 0.004755 | | 3 1 1 2 | 1 25 3 1 | 63 180 | (-) 40517 | 0.005123 | | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.006279 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.007486 | | 4 1 1 1 | 5 44 5 3 | 69 154 | (-) 72871 | -0.004923 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | -0.009319 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | 0.010787 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | -0.006730 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.008208 | | 4 1 1 1 | 8 27 1 4 | 8 192 | (-) 78206 | 0.004971 | | 4 1 1 1 | 9 27 1 4 | 9 192 | (+) 78207 | -0.005680 | | 4 1 1 1 | 9 27 1 4 | 9 192 | (-) 78207 | 0.006116 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.006470 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.008139 | | 4 1 1 1 | 11 27 4 4 | 59 192 | (-) 78257 | 0.004819 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | -0.012662 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | 0.019333 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | -0.006260 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | 0.005963 | | 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | 0.006071 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | 0.005009 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | -0.004780 | | 4 1 1 1 | 16 27 4 4 | 64 192 | (-) 78262 | -0.006322 | | 4 1 1 1 | 1 27 5 4 | 65 192 | (+) 78263 | 0.010074 | | 4 1 1 1 | 1 27 5 4 | 65 192 | (-) 78263 | -0.013567 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | 0.006218 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | -0.008703 | | 4 1 1 1 | 4 27 5 4 | 68 192 | (-) 78266 | 0.004858 | | 4 1 1 1 | 10 27 5 4 | 74 192 | (-) 78272 | -0.004947 | | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.010011 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.009611 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.012315 | | 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | 0.005824 | | 4 1 1 1 | 6 28 1 4 | 6 193 | (-) 78346 | -0.006002 | | 4 1 1 1 | 8 28 1 4 | 8 193 | (+) 78348 | 0.005681 | | 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | -0.006419 | | 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | 0.005311 | | 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | 0.004853 | | 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | -0.006071 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | 0.005009 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | -0.004780 | | 4 1 1 1 | 3 46 1 5 | 3 266 | (-) 88709 | -0.006322 | | 4 1 1 1 | 4 46 1 5 | 4 266 | (+) 88710 | 0.010074 | | 4 1 1 1 | 4 46 1 5 | 4 266 | (-) 88710 | -0.013567 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | 0.006218 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | -0.008703 | | 4 1 1 1 | 7 46 1 5 | 7 266 | (-) 88713 | 0.004858 | | 4 1 1 1 | 13 46 1 5 | 13 266 | (-) 88719 | -0.004947 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.010011 | | 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.012315 | | 4 1 1 1 | 8 46 4 5 | 56 266 | (-) 88762 | -0.006002 | | 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | -0.006419 | | 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.009611 | | 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | -0.005824 | | 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | 0.004853 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | -0.009319 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | 0.010787 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | -0.006730 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.008208 | | 3 1 2 1 | 9 45 1 5 | 89 265 | (-) 88653 | 0.004971 | | 3 1 2 1 | 10 45 1 5 | 90 265 | (+) 88654 | -0.005680 | | 3 1 2 1 | 10 45 1 5 | 90 265 | (-) 88654 | 0.006116 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | 0.006470 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.008139 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.012160 | | 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.015505 | | 3 1 2 1 | 7 46 1 5 | 87 266 | (-) 88793 | -0.006866 | | 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | -0.008520 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.012160 | | 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.015505 | | 2 1 3 1 | 6 27 1 4 | 117 192 | (-) 78315 | -0.006866 | | 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | -0.008520 | | 2 1 3 1 | 29 45 1 5 | 140 265 | (-) 88704 | 0.004819 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | -0.012662 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | 0.019333 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | -0.006260 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | 0.005963 | | 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.005311 | | 4 2 1 2 | 2 3 3 1 | 34 278 | (+) 90444 | -0.005681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.198691 Printed all double excitations greater than 0.004569 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9444 % Double Excitation Contribution (+/-): 0.3157 % / 1.7399 % ||T1||/||T2|| : 6.9027 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 | | -0.639355 | | 2 3 | 2 1 | 113 | | -0.202169 | | 3 2 | 1 1 | 81 | | 0.639355 | | 3 2 | 2 1 | 82 | | 0.202169 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.041629 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.039120 | | 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | -0.030260 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.039120 | | 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | -0.030260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.197934 Printed all double excitations greater than 0.028675 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 : -111.8268078663408289 Iter. 1: Coupled cluster CC3 energy : -111.8369900535519292 Iter. 2: Coupled cluster CC3 energy : -111.8370671979601951 Iter. 3: Coupled cluster CC3 energy : -111.8372474720189587 Iter. 4: Coupled cluster CC3 energy : -111.8372651782596563 Iter. 5: Coupled cluster CC3 energy : -111.8372590353109359 Iter. 6: Coupled cluster CC3 energy : -111.8372597468283232 Iter. 7: Coupled cluster CC3 energy : -111.8372597748073360 Iter. 8: Coupled cluster CC3 energy : -111.8372597537807707 Iter. 9: Coupled cluster CC3 energy : -111.8372597531690360 CC3 energy converged to within 0.10D-07 is -111.837259753169 Final 2-norm of the CC vector function: 1.91168285D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -111.3969394761 Total RSTAR energy: -111.8268078663 Total CC3 energy: -111.8372597532 +--------------------------------------------+ ! 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= 0.618688 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4282619882 11.6536015028 2 0.4746088077 12.9147626158 3 0.6164253622 16.7737873671 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -111.408997764992534 @@ 1 2 -111.362650945469085 @@ 1 3 -111.220834390988841 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9463 % Double Excitation Contribution : 5.0537 % ||T1||/||T2|| : 4.3344 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 | | 0.966025 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.073988 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.096138 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.047388 | | 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | 0.066592 | | 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | -0.059818 | | 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | -0.059818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.194881 Printed all double excitations greater than 0.044961 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7716 % Double Excitation Contribution : 4.2284 % ||T1||/||T2|| : 4.7591 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 | | 0.964407 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.061234 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.112841 | | 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | 0.077851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.195726 Printed all double excitations greater than 0.041126 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6843 % Double Excitation Contribution : 5.3157 % ||T1||/||T2|| : 4.2204 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 | | 0.956423 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.061536 | | 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | -0.111062 | | 1 1 1 1 | 7 3 5 5 | 227 223 | 25874 | 0.078208 | | 2 1 2 1 | 2 3 1 5 | 277 223 | 38449 | -0.058862 | | 3 1 3 1 | 2 3 1 5 | 308 223 | 47501 | -0.058862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.194612 Printed all double excitations greater than 0.046112 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= 0.616425 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.428262 11.653604 2 0.474608 12.914749 3 0.616426 16.773806 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -111.220833714322794 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9463 % Double Excitation Contribution : 5.0537 % ||T1||/||T2|| : 4.3344 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 | | 0.966025 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.073988 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.096138 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.047388 | | 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | 0.066592 | | 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | -0.059818 | | 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | -0.059818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.194881 Printed all double excitations greater than 0.044961 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7716 % Double Excitation Contribution : 4.2284 % ||T1||/||T2|| : 4.7591 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 | | 0.964407 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.061235 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.112841 | | 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | 0.077851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.195726 Printed all double excitations greater than 0.041126 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6843 % Double Excitation Contribution : 5.3157 % ||T1||/||T2|| : 4.2204 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 | | 0.956423 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.061536 | | 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | -0.111062 | | 1 1 1 1 | 7 3 5 5 | 227 223 | 25874 | 0.078208 | | 2 1 2 1 | 2 3 1 5 | 277 223 | 38449 | -0.058862 | | 3 1 3 1 | 2 3 1 5 | 308 223 | 47501 | -0.058862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.194612 Printed all double excitations greater than 0.046112 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= 0.474608 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.428364 11.656370 2 0.474663 12.916241 Converged root to diff. -0.000055 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -111.362596608395123 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6564 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9940 % Double Excitation Contribution : 5.0060 % ||T1||/||T2|| : 4.3562 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 | | 0.966270 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.073333 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.095588 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.047132 | | 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | 0.066412 | | 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | -0.059467 | | 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | -0.059467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.194930 Printed all double excitations greater than 0.044748 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7984 % Double Excitation Contribution : 4.2016 % ||T1||/||T2|| : 4.7750 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 | | 0.964550 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.060978 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.112380 | | 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | 0.077757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.195753 Printed all double excitations greater than 0.040995 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.428364 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.428396 11.657248 Converged root to diff. -0.000032 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -111.408863769236774 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0082 % Double Excitation Contribution : 4.9918 % ||T1||/||T2|| : 4.3627 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 | | 0.966340 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.073140 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.095420 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.047062 | | 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | 0.066360 | | 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | -0.059361 | | 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | -0.059361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.194944 Printed all double excitations greater than 0.044685 -------------------------- 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= 0.601756 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3999251537 10.8825170130 2 0.4422266110 12.0335982189 3 0.5999827029 16.3263598481 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -111.437334599454431 @@ 1 2 -111.395033142202067 @@ 1 3 -111.237277050263458 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0749 % Double Excitation Contribution (+/-): 0.1767 % / 0.7484 % ||T1||/||T2|| : 10.3489 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 | | 0.834753 | | 1 1 | 2 5 | 222 | | 0.511037 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.024901 | | 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | 0.025429 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.023915 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.023915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.199073 Printed all double excitations greater than 0.019236 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8459 % Double Excitation Contribution (+/-): 0.1677 % / 0.9864 % ||T1||/||T2|| : 9.2548 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 | | -0.495156 | | 1 1 | 2 5 | 222 | | 0.829375 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.053252 | | 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | 0.029739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.198843 Printed all double excitations greater than 0.021485 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6050 % Double Excitation Contribution (+/-): 0.2357 % / 1.1593 % ||T1||/||T2|| : 8.4075 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 | | 0.946485 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.036301 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.041628 | | 1 1 1 1 | 7 3 5 5 | 227 223 | (-) 25874 | 0.028846 | | 2 1 2 1 | 2 3 1 5 | 277 223 | (-) 38449 | -0.028560 | | 3 1 3 1 | 2 3 1 5 | 308 223 | (-) 47501 | -0.028560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.198600 Printed all double excitations greater than 0.023622 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= 0.599983 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.399924 10.882493 2 0.442225 12.033556 3 0.599981 16.326322 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 -111.237278439035023 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0749 % Double Excitation Contribution (+/-): 0.1767 % / 0.7484 % ||T1||/||T2|| : 10.3488 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 | | 0.834758 | | 1 1 | 2 5 | 222 | | 0.511030 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.024902 | | 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | 0.025429 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.023915 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.023915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.199073 Printed all double excitations greater than 0.019236 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8459 % Double Excitation Contribution (+/-): 0.1677 % / 0.9864 % ||T1||/||T2|| : 9.2548 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 | | -0.495152 | | 1 1 | 2 5 | 222 | | 0.829377 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.053252 | | 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | 0.029739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.198843 Printed all double excitations greater than 0.021485 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6050 % Double Excitation Contribution (+/-): 0.2357 % / 1.1593 % ||T1||/||T2|| : 8.4075 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 | | 0.946486 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.036301 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.041628 | | 1 1 1 1 | 7 3 5 5 | 227 223 | (-) 25874 | 0.028846 | | 2 1 2 1 | 2 3 1 5 | 277 223 | (-) 38449 | -0.028560 | | 3 1 3 1 | 2 3 1 5 | 308 223 | (-) 47501 | -0.028560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.198600 Printed all double excitations greater than 0.023622 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= 0.442225 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.399982 10.884069 2 0.442260 12.034515 Converged root to diff. -0.000035 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -111.394999447548628 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0827 % Double Excitation Contribution (+/-): 0.1750 % / 0.7423 % ||T1||/||T2|| : 10.3929 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 | | 0.834473 | | 1 1 | 2 5 | 222 | | 0.511579 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.024677 | | 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | 0.025349 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.023769 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.023769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.199081 Printed all double excitations greater than 0.019156 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8561 % Double Excitation Contribution (+/-): 0.1661 % / 0.9778 % ||T1||/||T2|| : 9.2962 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 | | -0.496284 | | 1 1 | 2 5 | 222 | | 0.828767 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.052868 | | 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | 0.029651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.198853 Printed all double excitations greater than 0.021391 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.399982 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.399997 10.884477 Converged root to diff. -0.000015 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -111.437262554291749 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0843 % Double Excitation Contribution (+/-): 0.1746 % / 0.7411 % ||T1||/||T2|| : 10.4021 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 | | 0.834493 | | 1 1 | 2 5 | 222 | | 0.511563 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.024639 | | 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | 0.025334 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.023740 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.023740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.199082 Printed all double excitations greater than 0.019139 ******************************************************************************* -------------------------- 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= 0.669135 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4119027805 11.2084448176 2 0.5613052631 15.2738931730 3 0.6665788869 18.1385341970 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -111.425356972659756 @@ 2 2 -111.275954490081048 @@ 2 3 -111.170680866294319 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4877 % Double Excitation Contribution : 5.5123 % ||T1||/||T2|| : 4.1402 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 | | 0.961238 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.087303 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.118489 | | 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | 0.078082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.194410 Printed all double excitations greater than 0.046956 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9119 % Double Excitation Contribution : 4.0881 % ||T1||/||T2|| : 4.8437 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 126 | | 0.950712 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.046678 | | 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.054068 | | 2 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.041711 | | 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.071647 | | 1 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.049793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.195869 Printed all double excitations greater than 0.040438 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0558 % Double Excitation Contribution : 5.9442 % ||T1||/||T2|| : 3.9778 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 | | 0.929552 | | 2 1 | 3 4 | 96 | | -0.221252 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 31 30 3 3 | 93 140 | 31507 | -0.068073 | | 2 1 1 1 | 25 30 5 3 | 149 140 | 31563 | -0.060024 | | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.051377 | | 2 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.063736 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.061684 | | 1 1 2 1 | 50 30 1 3 | 205 140 | 31619 | -0.067424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.193965 Printed all double excitations greater than 0.048762 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= 0.666579 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.411903 11.208464 2 0.561307 15.273934 3 0.666576 18.138451 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -111.170683925224637 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4877 % Double Excitation Contribution : 5.5123 % ||T1||/||T2|| : 4.1402 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 | | 0.961238 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.087303 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.118489 | | 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | 0.078082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.194410 Printed all double excitations greater than 0.046956 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9119 % Double Excitation Contribution : 4.0881 % ||T1||/||T2|| : 4.8437 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 126 | | 0.950712 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.046678 | | 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.054069 | | 2 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.041711 | | 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.071647 | | 1 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.049793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.195869 Printed all double excitations greater than 0.040438 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0558 % Double Excitation Contribution : 5.9442 % ||T1||/||T2|| : 3.9778 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 | | 0.929552 | | 2 1 | 3 4 | 96 | | -0.221252 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 31 30 3 3 | 93 140 | 31507 | -0.068073 | | 2 1 1 1 | 25 30 5 3 | 149 140 | 31563 | -0.060024 | | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.051377 | | 2 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.063736 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.061684 | | 1 1 2 1 | 50 30 1 3 | 205 140 | 31619 | -0.067424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.193965 Printed all double excitations greater than 0.048762 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= 0.561307 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.411961 11.210024 2 0.561393 15.276281 Converged root to diff. -0.000086 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -111.275866745838456 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5211 % Double Excitation Contribution : 5.4789 % ||T1||/||T2|| : 4.1535 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 | | 0.961411 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.086822 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.118051 | | 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | 0.077977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.194444 Printed all double excitations greater than 0.046814 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9328 % Double Excitation Contribution : 4.0672 % ||T1||/||T2|| : 4.8566 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 126 | | 0.950829 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.046430 | | 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.053851 | | 2 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.041607 | | 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.071422 | | 1 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.049619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.195891 Printed all double excitations greater than 0.040335 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.411961 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.412038 11.212136 Converged root to diff. -0.000078 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -111.425221342519933 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5639 % Double Excitation Contribution : 5.4361 % ||T1||/||T2|| : 4.1708 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 | | 0.961639 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.086208 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.117505 | | 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | 0.077835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.194488 Printed all double excitations greater than 0.046631 ******************************************************************************* -------------------------- 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= 0.654175 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3709437815 10.0938937575 2 0.5019152238 13.6578079956 3 0.6520028452 17.7418999272 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -111.466315971712234 @@ 2 2 -111.335344529370744 @@ 2 3 -111.185256907952947 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0893 % Double Excitation Contribution (+/-): 0.1233 % / 0.7874 % ||T1||/||T2|| : 10.4311 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 | | 0.889702 | | 2 1 | 2 5 | 126 | | 0.355972 | | 2 1 | 3 5 | 127 | | -0.261844 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.020398 | | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.026167 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.039015 | | 1 1 2 1 | 50 21 1 4 | 205 186 | (-) 42015 | -0.029095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.199087 Printed all double excitations greater than 0.019086 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8214 % Double Excitation Contribution (+/-): 0.1802 % / 0.9984 % ||T1||/||T2|| : 9.1568 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 | | -0.408453 | | 2 1 | 2 5 | 126 | | 0.852337 | | 2 1 | 3 5 | 127 | | -0.243725 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.033357 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.034509 | | 2 1 1 1 | 28 23 3 4 | 90 188 | (-) 42352 | -0.021844 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.022951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198818 Printed all double excitations greater than 0.021713 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0818 % Double Excitation Contribution (+/-): 0.5001 % / 1.4181 % ||T1||/||T2|| : 7.1506 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 | | 0.897298 | | 2 1 | 2 4 | 95 | | 0.280138 | | 2 1 | 3 4 | 96 | | -0.273641 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | 0.031745 | | 2 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | 0.030526 | | 1 1 2 1 | 50 30 1 3 | 205 140 | (-) 31619 | 0.029774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.198072 Printed all double excitations greater than 0.027700 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= 0.652003 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.370943 10.093872 2 0.501914 13.657788 3 0.651996 17.741715 Converged root to diff. 0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -111.185263686945675 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0893 % Double Excitation Contribution (+/-): 0.1233 % / 0.7874 % ||T1||/||T2|| : 10.4311 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 | | 0.889704 | | 2 1 | 2 5 | 126 | | 0.355968 | | 2 1 | 3 5 | 127 | | -0.261842 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.020398 | | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.026167 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.039015 | | 1 1 2 1 | 50 21 1 4 | 205 186 | (-) 42015 | -0.029095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.199087 Printed all double excitations greater than 0.019086 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8214 % Double Excitation Contribution (+/-): 0.1802 % / 0.9984 % ||T1||/||T2|| : 9.1569 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 | | -0.408444 | | 2 1 | 2 5 | 126 | | 0.852341 | | 2 1 | 3 5 | 127 | | -0.243727 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.033357 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.034509 | | 2 1 1 1 | 28 23 3 4 | 90 188 | (-) 42352 | -0.021844 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.022951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198818 Printed all double excitations greater than 0.021712 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0818 % Double Excitation Contribution (+/-): 0.5001 % / 1.4181 % ||T1||/||T2|| : 7.1506 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 | | 0.897298 | | 2 1 | 2 4 | 95 | | 0.280138 | | 2 1 | 3 4 | 96 | | -0.273641 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | 0.031745 | | 2 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | 0.030526 | | 1 1 2 1 | 50 30 1 3 | 205 140 | (-) 31619 | 0.029774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.198072 Printed all double excitations greater than 0.027700 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= 0.501914 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.370995 10.095295 2 0.502011 13.660420 Converged root to diff. -0.000097 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -111.335248545043100 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0958 % Double Excitation Contribution (+/-): 0.1224 % / 0.7818 % ||T1||/||T2|| : 10.4688 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 | | 0.889768 | | 2 1 | 2 5 | 126 | | 0.355962 | | 2 1 | 3 5 | 127 | | -0.261761 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.020289 | | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.025979 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.038819 | | 1 1 2 1 | 50 21 1 4 | 205 186 | (-) 42015 | -0.029041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.199094 Printed all double excitations greater than 0.019018 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8310 % Double Excitation Contribution (+/-): 0.1789 % / 0.9901 % ||T1||/||T2|| : 9.1948 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 | | -0.408260 | | 2 1 | 2 5 | 126 | | 0.852477 | | 2 1 | 3 5 | 127 | | -0.243781 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.033120 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.034336 | | 2 1 1 1 | 28 23 3 4 | 90 188 | (-) 42352 | -0.021794 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.022774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198828 Printed all double excitations greater than 0.021624 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.370995 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.371041 10.096545 Converged root to diff. -0.000046 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -111.466218532734999 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1009 % Double Excitation Contribution (+/-): 0.1217 % / 0.7774 % ||T1||/||T2|| : 10.4989 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 | | 0.889835 | | 2 1 | 2 5 | 126 | | 0.355929 | | 2 1 | 3 5 | 127 | | -0.261683 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.020204 | | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.025832 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.038664 | | 1 1 2 1 | 50 21 1 4 | 205 186 | (-) 42015 | -0.028994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.199099 Printed all double excitations greater than 0.018964 ******************************************************************************* -------------------------- 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= 0.669135 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4119027805 11.2084448176 2 0.5613052631 15.2738931730 3 0.6665788869 18.1385341970 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -111.425356972659728 @@ 3 2 -111.275954490081389 @@ 3 3 -111.170680866294290 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4877 % Double Excitation Contribution : 5.5123 % ||T1||/||T2|| : 4.1402 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 | | 0.961238 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.087303 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.118489 | | 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | 0.078082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.194410 Printed all double excitations greater than 0.046956 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9119 % Double Excitation Contribution : 4.0881 % ||T1||/||T2|| : 4.8437 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 126 | | 0.950712 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.046678 | | 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.054068 | | 3 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.041711 | | 3 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.049793 | | 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.071647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.195869 Printed all double excitations greater than 0.040438 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0558 % Double Excitation Contribution : 5.9442 % ||T1||/||T2|| : 3.9778 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 | | 0.929552 | | 3 1 | 3 4 | 96 | | -0.221252 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 31 30 3 3 | 93 140 | 31507 | -0.068073 | | 3 1 1 1 | 25 30 5 3 | 149 140 | 31563 | -0.060024 | | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.061684 | | 3 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.067424 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.051377 | | 1 1 3 1 | 34 30 1 3 | 205 140 | 31619 | -0.063736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.193965 Printed all double excitations greater than 0.048762 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= 0.666579 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.411903 11.208464 2 0.561307 15.273934 3 0.666576 18.138451 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -111.170683925224608 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4877 % Double Excitation Contribution : 5.5123 % ||T1||/||T2|| : 4.1402 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 | | 0.961238 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.087303 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.118489 | | 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | 0.078082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.194410 Printed all double excitations greater than 0.046956 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9119 % Double Excitation Contribution : 4.0881 % ||T1||/||T2|| : 4.8437 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 126 | | 0.950712 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.046678 | | 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.054069 | | 3 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.041711 | | 3 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.049793 | | 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.071647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.195869 Printed all double excitations greater than 0.040438 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0558 % Double Excitation Contribution : 5.9442 % ||T1||/||T2|| : 3.9778 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 | | 0.929552 | | 3 1 | 3 4 | 96 | | -0.221252 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 31 30 3 3 | 93 140 | 31507 | -0.068073 | | 3 1 1 1 | 25 30 5 3 | 149 140 | 31563 | -0.060024 | | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.061684 | | 3 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.067424 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.051377 | | 1 1 3 1 | 34 30 1 3 | 205 140 | 31619 | -0.063736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.193965 Printed all double excitations greater than 0.048762 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= 0.561307 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.411961 11.210024 2 0.561393 15.276281 Converged root to diff. -0.000086 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -111.275866745838798 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5211 % Double Excitation Contribution : 5.4789 % ||T1||/||T2|| : 4.1535 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 | | 0.961411 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.086822 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.118051 | | 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | 0.077977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.194444 Printed all double excitations greater than 0.046814 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9328 % Double Excitation Contribution : 4.0672 % ||T1||/||T2|| : 4.8566 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 126 | | 0.950829 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.046430 | | 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.053851 | | 3 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.041607 | | 3 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.049619 | | 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.071422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.195891 Printed all double excitations greater than 0.040335 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.411961 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.412038 11.212136 Converged root to diff. -0.000078 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -111.425221342519919 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5639 % Double Excitation Contribution : 5.4361 % ||T1||/||T2|| : 4.1708 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 | | 0.961639 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.086208 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.117505 | | 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | 0.077835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.194488 Printed all double excitations greater than 0.046631 ******************************************************************************* -------------------------- 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= 0.654175 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3709437815 10.0938937575 2 0.5019152238 13.6578079956 3 0.6520028452 17.7418999272 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -111.466315971712206 @@ 3 2 -111.335344529371000 @@ 3 3 -111.185256907952905 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0893 % Double Excitation Contribution (+/-): 0.1233 % / 0.7874 % ||T1||/||T2|| : 10.4311 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 | | 0.889702 | | 3 1 | 2 5 | 126 | | 0.355972 | | 3 1 | 3 5 | 127 | | -0.261844 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.020398 | | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.026167 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.039015 | | 1 1 3 1 | 34 21 1 4 | 205 186 | (-) 42015 | -0.029095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.199087 Printed all double excitations greater than 0.019086 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8214 % Double Excitation Contribution (+/-): 0.1802 % / 0.9984 % ||T1||/||T2|| : 9.1568 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 | | -0.408453 | | 3 1 | 2 5 | 126 | | 0.852337 | | 3 1 | 3 5 | 127 | | -0.243725 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.033357 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.034509 | | 3 1 1 1 | 28 23 3 4 | 90 188 | (-) 42352 | -0.021844 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.022951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198818 Printed all double excitations greater than 0.021713 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0818 % Double Excitation Contribution (+/-): 0.5001 % / 1.4181 % ||T1||/||T2|| : 7.1506 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 | | 0.897298 | | 3 1 | 2 4 | 95 | | 0.280138 | | 3 1 | 3 4 | 96 | | -0.273641 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | 0.031745 | | 3 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | 0.029774 | | 1 1 3 1 | 34 30 1 3 | 205 140 | (-) 31619 | 0.030526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.198072 Printed all double excitations greater than 0.027700 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= 0.652003 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.370943 10.093872 2 0.501914 13.657788 3 0.651996 17.741715 Converged root to diff. 0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -111.185263686945632 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0893 % Double Excitation Contribution (+/-): 0.1233 % / 0.7874 % ||T1||/||T2|| : 10.4311 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 | | 0.889704 | | 3 1 | 2 5 | 126 | | 0.355968 | | 3 1 | 3 5 | 127 | | -0.261842 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.020398 | | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.026167 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.039015 | | 1 1 3 1 | 34 21 1 4 | 205 186 | (-) 42015 | -0.029095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.199087 Printed all double excitations greater than 0.019086 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8214 % Double Excitation Contribution (+/-): 0.1802 % / 0.9984 % ||T1||/||T2|| : 9.1569 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 | | -0.408444 | | 3 1 | 2 5 | 126 | | 0.852341 | | 3 1 | 3 5 | 127 | | -0.243727 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.033357 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.034509 | | 3 1 1 1 | 28 23 3 4 | 90 188 | (-) 42352 | -0.021844 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.022951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198818 Printed all double excitations greater than 0.021712 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0818 % Double Excitation Contribution (+/-): 0.5001 % / 1.4181 % ||T1||/||T2|| : 7.1506 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 | | 0.897298 | | 3 1 | 2 4 | 95 | | 0.280138 | | 3 1 | 3 4 | 96 | | -0.273641 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | 0.031745 | | 3 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | 0.029774 | | 1 1 3 1 | 34 30 1 3 | 205 140 | (-) 31619 | 0.030526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.198072 Printed all double excitations greater than 0.027700 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= 0.501914 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.370995 10.095295 2 0.502011 13.660420 Converged root to diff. -0.000097 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -111.335248545043370 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0958 % Double Excitation Contribution (+/-): 0.1224 % / 0.7818 % ||T1||/||T2|| : 10.4688 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 | | 0.889768 | | 3 1 | 2 5 | 126 | | 0.355962 | | 3 1 | 3 5 | 127 | | -0.261761 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.020289 | | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.025979 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.038819 | | 1 1 3 1 | 34 21 1 4 | 205 186 | (-) 42015 | -0.029041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.199094 Printed all double excitations greater than 0.019018 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8310 % Double Excitation Contribution (+/-): 0.1789 % / 0.9901 % ||T1||/||T2|| : 9.1948 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 | | -0.408260 | | 3 1 | 2 5 | 126 | | 0.852477 | | 3 1 | 3 5 | 127 | | -0.243781 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.033120 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.034336 | | 3 1 1 1 | 28 23 3 4 | 90 188 | (-) 42352 | -0.021794 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.022774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198828 Printed all double excitations greater than 0.021624 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.370995 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.371041 10.096545 Converged root to diff. -0.000046 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -111.466218532734970 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1009 % Double Excitation Contribution (+/-): 0.1217 % / 0.7774 % ||T1||/||T2|| : 10.4989 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 | | 0.889835 | | 3 1 | 2 5 | 126 | | 0.355929 | | 3 1 | 3 5 | 127 | | -0.261683 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.020204 | | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.025832 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.038664 | | 1 1 3 1 | 34 21 1 4 | 205 186 | (-) 42015 | -0.028994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.199099 Printed all double excitations greater than 0.018964 ******************************************************************************* -------------------------- 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= 0.815044 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7084742988 19.2785663472 2 0.8062716180 21.9397667738 3 0.8111587408 22.0727521522 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -111.128785454380662 @@ 4 2 -111.030988135213548 @@ 4 3 -111.026101012331097 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.2786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8743 % Double Excitation Contribution : 7.1257 % ||T1||/||T2|| : 3.6102 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 | | 0.960993 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.088153 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.062653 | | 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.057118 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.062653 | | 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | 0.057118 | | 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.077617 | | 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | -0.088232 | | 4 1 1 1 | 3 44 5 3 | 67 154 | 72869 | -0.054214 | | 4 1 1 1 | 5 44 5 3 | 69 154 | 72871 | 0.065259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.192743 Printed all double excitations greater than 0.053388 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8267 % Double Excitation Contribution : 9.1733 % ||T1||/||T2|| : 3.1466 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 | | 0.626604 | | 3 2 | 1 1 | 81 | | 0.626604 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.107399 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.092373 | | 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.071438 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.092373 | | 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | 0.071438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9078 Printed all single excitations greater than 0.190606 Printed all double excitations greater than 0.060575 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2052 % Double Excitation Contribution : 5.7948 % ||T1||/||T2|| : 4.0320 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 | | 0.636637 | | 3 2 | 1 1 | 81 | | -0.636637 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.057921 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.057921 | | 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | 0.051499 | | 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | -0.051499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9070 Printed all single excitations greater than 0.194119 Printed all double excitations greater than 0.048145 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= 0.811159 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.708478 19.278657 2 0.806274 21.939827 3 0.811157 22.072717 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -111.026102289077912 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.2787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8746 % Double Excitation Contribution : 7.1254 % ||T1||/||T2|| : 3.6103 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 | | 0.960994 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.088149 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.062649 | | 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.057115 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.062649 | | 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | 0.057115 | | 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.077618 | | 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | -0.088233 | | 4 1 1 1 | 3 44 5 3 | 67 154 | 72869 | -0.054214 | | 4 1 1 1 | 5 44 5 3 | 69 154 | 72871 | 0.065260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.192743 Printed all double excitations greater than 0.053387 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8265 % Double Excitation Contribution : 9.1735 % ||T1||/||T2|| : 3.1466 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 | | 0.626604 | | 3 2 | 1 1 | 81 | | 0.626604 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.107401 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.092374 | | 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.071440 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.092374 | | 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | 0.071440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9078 Printed all single excitations greater than 0.190606 Printed all double excitations greater than 0.060575 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2052 % Double Excitation Contribution : 5.7948 % ||T1||/||T2|| : 4.0320 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 | | 0.636637 | | 3 2 | 1 1 | 81 | | -0.636637 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.057921 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.057921 | | 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | 0.051499 | | 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | -0.051499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9070 Printed all single excitations greater than 0.194119 Printed all double excitations greater than 0.048145 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= 0.806274 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.708485 19.278850 2 0.806287 21.940181 Converged root to diff. -0.000013 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -111.030972913753800 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.2789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8784 % Double Excitation Contribution : 7.1216 % ||T1||/||T2|| : 3.6113 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 | | 0.961015 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.088099 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.062628 | | 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.057100 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.062628 | | 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | 0.057100 | | 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.077591 | | 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | -0.088216 | | 4 1 1 1 | 3 44 5 3 | 67 154 | 72869 | -0.054203 | | 4 1 1 1 | 5 44 5 3 | 69 154 | 72871 | 0.065256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.192747 Printed all double excitations greater than 0.053373 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8324 % Double Excitation Contribution : 9.1676 % ||T1||/||T2|| : 3.1477 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 | | 0.626629 | | 3 2 | 1 1 | 81 | | 0.626629 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.107349 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.092352 | | 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.071425 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.092352 | | 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | 0.071425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9078 Printed all single excitations greater than 0.190612 Printed all double excitations greater than 0.060556 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.708485 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.708584 19.281540 Converged root to diff. -0.000099 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -111.128676165400165 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.2815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9417 % Double Excitation Contribution : 7.0583 % ||T1||/||T2|| : 3.6287 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 | | 0.961351 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.087083 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.062068 | | 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.056658 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.062068 | | 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | 0.056658 | | 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.077332 | | 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | -0.088057 | | 4 1 1 1 | 3 44 5 3 | 67 154 | 72869 | -0.054138 | | 4 1 1 1 | 5 44 5 3 | 69 154 | 72871 | 0.065237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.192813 Printed all double excitations greater than 0.053135 ******************************************************************************* -------------------------- 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= 0.810482 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6923464820 18.8397061285 2 0.7981756806 21.7194651119 3 0.8040105478 21.8782399261 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -111.144913271154095 @@ 4 2 -111.039084072567789 @@ 4 3 -111.033249205330932 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8914 % Double Excitation Contribution (+/-): 0.1451 % / 0.9635 % ||T1||/||T2|| : 9.4447 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 | | 0.979157 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.031614 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.042561 | | 4 1 1 1 | 5 44 5 3 | 69 154 | (-) 72871 | -0.028790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.198888 Printed all double excitations greater than 0.021058 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.7195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2423 % Double Excitation Contribution (+/-): 0.3864 % / 1.3713 % ||T1||/||T2|| : 7.4761 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 | | 0.621938 | | 2 3 | 2 1 | 113 | | 0.211512 | | 2 3 | 3 1 | 114 | | -0.202919 | | 3 2 | 1 1 | 81 | | 0.621938 | | 3 2 | 2 1 | 82 | | 0.211512 | | 3 2 | 3 1 | 83 | | -0.202919 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.027153 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.027153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.198234 Printed all double excitations greater than 0.026516 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5833 % Double Excitation Contribution (+/-): 0.4351 % / 2.9816 % ||T1||/||T2|| : 5.3168 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 | | -0.635363 | | 2 3 | 2 1 | 113 | | -0.199811 | | 3 2 | 1 1 | 81 | | 0.635363 | | 3 2 | 2 1 | 82 | | 0.199811 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.068662 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.056724 | | 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | -0.043897 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.056724 | | 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | -0.043897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9499 Printed all single excitations greater than 0.196554 Printed all double excitations greater than 0.036968 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= 0.804011 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.692343 18.839624 2 0.798163 21.719127 3 0.804020 21.878508 Converged root to diff. -0.000010 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -111.033239343362482 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8914 % Double Excitation Contribution (+/-): 0.1451 % / 0.9635 % ||T1||/||T2|| : 9.4447 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 | | 0.979155 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.031614 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.042561 | | 4 1 1 1 | 5 44 5 3 | 69 154 | (-) 72871 | -0.028790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.198888 Printed all double excitations greater than 0.021058 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.7191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2423 % Double Excitation Contribution (+/-): 0.3864 % / 1.3713 % ||T1||/||T2|| : 7.4761 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 | | 0.621937 | | 2 3 | 2 1 | 113 | | 0.211512 | | 2 3 | 3 1 | 114 | | -0.202918 | | 3 2 | 1 1 | 81 | | 0.621937 | | 3 2 | 2 1 | 82 | | 0.211512 | | 3 2 | 3 1 | 83 | | -0.202918 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.027153 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.027153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.198234 Printed all double excitations greater than 0.026516 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5850 % Double Excitation Contribution (+/-): 0.4348 % / 2.9802 % ||T1||/||T2|| : 5.3182 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 | | -0.635371 | | 2 3 | 2 1 | 113 | | -0.199815 | | 3 2 | 1 1 | 81 | | 0.635371 | | 3 2 | 2 1 | 82 | | 0.199815 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.068642 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.056714 | | 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | -0.043890 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.056714 | | 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | -0.043890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9499 Printed all single excitations greater than 0.196555 Printed all double excitations greater than 0.036959 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= 0.798163 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.692341 18.839550 2 0.798181 21.719616 Converged root to diff. -0.000018 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -111.039078520423161 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8914 % Double Excitation Contribution (+/-): 0.1451 % / 0.9635 % ||T1||/||T2|| : 9.4447 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 | | 0.979153 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.031614 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.042561 | | 4 1 1 1 | 5 44 5 3 | 69 154 | (-) 72871 | -0.028790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.198888 Printed all double excitations greater than 0.021058 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.7196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2440 % Double Excitation Contribution (+/-): 0.3859 % / 1.3701 % ||T1||/||T2|| : 7.4797 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 | | 0.621951 | | 2 3 | 2 1 | 113 | | 0.211508 | | 2 3 | 3 1 | 114 | | -0.202903 | | 3 2 | 1 1 | 81 | | 0.621951 | | 3 2 | 2 1 | 82 | | 0.211508 | | 3 2 | 3 1 | 83 | | -0.202903 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.027140 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.027140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.198236 Printed all double excitations greater than 0.026503 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.692341 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.692388 18.840837 Converged root to diff. -0.000047 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -111.144871726365849 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8978 % Double Excitation Contribution (+/-): 0.1443 % / 0.9579 % ||T1||/||T2|| : 9.4724 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 | | 0.979181 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.031453 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.042411 | | 4 1 1 1 | 5 44 5 3 | 69 154 | (-) 72871 | -0.028748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.198895 Printed all double excitations greater than 0.020997 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -111.3969394761 Total MP2 energy: -111.8152102374 Total CC2 energy: -111.8167255458 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4314082 | 11.73921 | 94683.153 | 96.87 | | ^1A1 | 2 | 0.4796043 | 13.05070 | 105260.973 | 97.54 | | ^1A1 | 3 | 0.6199747 | 16.87037 | 136068.717 | 96.66 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4014190 | 10.92317 | 88101.277 | 99.40 | | ^3A1 | 2 | 0.4441039 | 12.08468 | 97469.538 | 99.24 | | ^3A1 | 3 | 0.6024242 | 16.39280 | 132216.832 | 99.07 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4164778 | 11.33294 | 91406.310 | 96.61 | | ^1B1 | 2 | 0.5644668 | 15.35992 | 123886.144 | 97.50 | | ^1B1 | 3 | 0.6617269 | 18.00650 | 145232.260 | 95.58 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3730692 | 10.15173 | 81879.223 | 99.45 | | ^3B1 | 2 | 0.5049737 | 13.74103 | 110828.922 | 99.28 | | ^3B1 | 3 | 0.6484578 | 17.64543 | 142320.036 | 98.51 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4164778 | 11.33294 | 91406.310 | 96.61 | | ^1B2 | 2 | 0.5644668 | 15.35992 | 123886.144 | 97.50 | | ^1B2 | 3 | 0.6617269 | 18.00650 | 145232.260 | 95.58 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3730692 | 10.15173 | 81879.223 | 99.45 | | ^3B2 | 2 | 0.5049737 | 13.74103 | 110828.922 | 99.28 | | ^3B2 | 3 | 0.6484578 | 17.64543 | 142320.036 | 98.51 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.7177372 | 19.53062 | 157525.107 | 96.84 | | ^1A2 | 2 | 0.8156327 | 22.19449 | 179010.686 | 96.58 | | ^1A2 | 3 | 0.8157345 | 22.19727 | 179033.029 | 96.28 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.6974482 | 18.97853 | 153072.194 | 99.39 | | ^3A2 | 2 | 0.8031694 | 21.85535 | 176275.300 | 98.89 | | ^3A2 | 3 | 0.8156754 | 22.19566 | 179020.057 | 98.73 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -111.3853173529 2 ^1A1 -111.3371212604 3 ^1A1 -111.1967508483 1 ^3A1 -111.4153065901 2 ^3A1 -111.3726216491 3 ^3A1 -111.2143013262 1 ^1B1 -111.4002477473 2 ^1B1 -111.2522587365 3 ^1B1 -111.1549986720 1 ^3B1 -111.4436563518 2 ^3B1 -111.3117518160 3 ^3B1 -111.1682677449 1 ^1B2 -111.4002477473 2 ^1B2 -111.2522587365 3 ^1B2 -111.1549986720 1 ^3B2 -111.4436563518 2 ^3B2 -111.3117518160 3 ^3B2 -111.1682677449 1 ^1A2 -111.0989883395 2 ^1A2 -111.0010928410 3 ^1A2 -111.0009910379 1 ^3A2 -111.1192773046 2 ^3A2 -111.0135561737 3 ^3A2 -111.0010501409 Total SCF energy: -111.3969394761 Total RSTAR energy: -111.8167255458 Total CCSD energy: -111.8268078663 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4305739 | 11.71651 | 94500.052 | 95.90 | | ^1A1 | 2 | 0.4766593 | 12.97056 | 104614.634 | 96.35 | | ^1A1 | 3 | 0.6186877 | 16.83535 | 135786.252 | 95.63 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4010163 | 10.91221 | 88012.913 | 99.24 | | ^3A1 | 2 | 0.4432430 | 12.06125 | 97280.583 | 99.04 | | ^3A1 | 3 | 0.6017556 | 16.37460 | 132070.079 | 98.87 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4138284 | 11.26084 | 90824.838 | 95.39 | | ^1B1 | 2 | 0.5629528 | 15.31872 | 123553.856 | 96.59 | | ^1B1 | 3 | 0.6691348 | 18.20808 | 146858.108 | 95.54 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3716057 | 10.11191 | 81558.033 | 99.23 | | ^3B1 | 2 | 0.5031127 | 13.69039 | 110420.468 | 99.03 | | ^3B1 | 3 | 0.6541746 | 17.80100 | 143574.721 | 98.57 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4138284 | 11.26084 | 90824.838 | 95.39 | | ^1B2 | 2 | 0.5629528 | 15.31872 | 123553.856 | 96.59 | | ^1B2 | 3 | 0.6691348 | 18.20808 | 146858.108 | 95.54 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3716057 | 10.11191 | 81558.033 | 99.23 | | ^3B2 | 2 | 0.5031127 | 13.69039 | 110420.468 | 99.03 | | ^3B2 | 3 | 0.6541746 | 17.80100 | 143574.721 | 98.57 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.7116163 | 19.36407 | 156181.729 | 94.62 | | ^1A2 | 2 | 0.8118692 | 22.09208 | 178184.691 | 93.91 | | ^1A2 | 3 | 0.8150440 | 22.17848 | 178881.485 | 95.70 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.6934207 | 18.86894 | 152188.262 | 99.07 | | ^3A2 | 2 | 0.8012272 | 21.80250 | 175849.038 | 98.70 | | ^3A2 | 3 | 0.8104819 | 22.05433 | 177880.207 | 97.94 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -111.3962339438 2 ^1A1 -111.3501485172 3 ^1A1 -111.2081201740 1 ^3A1 -111.4257915257 2 ^3A1 -111.3835649142 3 ^3A1 -111.2250523033 1 ^1B1 -111.4129794520 2 ^1B1 -111.2638550724 3 ^1B1 -111.1576730865 1 ^3B1 -111.4552021233 2 ^3B1 -111.3236951892 3 ^3B1 -111.1726332992 1 ^1B2 -111.4129794520 2 ^1B2 -111.2638550724 3 ^1B2 -111.1576730865 1 ^3B2 -111.4552021233 2 ^3B2 -111.3236951892 3 ^3B2 -111.1726332992 1 ^1A2 -111.1151915413 2 ^1A2 -111.0149386696 3 ^1A2 -111.0117638411 1 ^3A2 -111.1333871169 2 ^3A2 -111.0255806872 3 ^3A2 -111.0163260022 Total SCF energy: -111.3969394761 Total RSTAR energy: -111.8268078663 Total CC3 energy: -111.8372597532 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4283960 | 11.65725 | 94022.050 | 95.01 | | ^1A1 | 2 | 0.4746631 | 12.91624 | 104176.518 | 95.80 | | ^1A1 | 3 | 0.6164260 | 16.77381 | 135289.876 | 94.68 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3999972 | 10.88448 | 87789.237 | 99.08 | | ^3A1 | 2 | 0.4422603 | 12.03452 | 97064.917 | 98.86 | | ^3A1 | 3 | 0.5999813 | 16.32632 | 131680.677 | 98.61 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4120384 | 11.21214 | 90431.977 | 94.56 | | ^1B1 | 2 | 0.5613930 | 15.27628 | 123211.522 | 95.93 | | ^1B1 | 3 | 0.6665758 | 18.13845 | 146296.483 | 94.06 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3710412 | 10.09655 | 81434.134 | 99.10 | | ^3B1 | 2 | 0.5020112 | 13.66042 | 110178.724 | 98.83 | | ^3B1 | 3 | 0.6519961 | 17.74172 | 143096.595 | 98.08 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4120384 | 11.21214 | 90431.977 | 94.56 | | ^1B2 | 2 | 0.5613930 | 15.27628 | 123211.522 | 95.93 | | ^1B2 | 3 | 0.6665758 | 18.13845 | 146296.483 | 94.06 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3710412 | 10.09655 | 81434.134 | 99.10 | | ^3B2 | 2 | 0.5020112 | 13.66042 | 110178.724 | 98.83 | | ^3B2 | 3 | 0.6519961 | 17.74172 | 143096.595 | 98.08 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.7085836 | 19.28154 | 155516.120 | 92.94 | | ^1A2 | 2 | 0.8062868 | 21.94018 | 176959.505 | 90.83 | | ^1A2 | 3 | 0.8111575 | 22.07272 | 178028.484 | 94.21 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.6923880 | 18.84084 | 151961.606 | 98.90 | | ^3A2 | 2 | 0.7981812 | 21.71962 | 175180.530 | 98.24 | | ^3A2 | 3 | 0.8040204 | 21.87851 | 176462.081 | 96.59 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -111.4088637692 2 ^1A1 -111.3625966084 3 ^1A1 -111.2208337143 1 ^3A1 -111.4372625543 2 ^3A1 -111.3949994475 3 ^3A1 -111.2372784390 1 ^1B1 -111.4252213425 2 ^1B1 -111.2758667458 3 ^1B1 -111.1706839252 1 ^3B1 -111.4662185327 2 ^3B1 -111.3352485450 3 ^3B1 -111.1852636869 1 ^1B2 -111.4252213425 2 ^1B2 -111.2758667458 3 ^1B2 -111.1706839252 1 ^3B2 -111.4662185327 2 ^3B2 -111.3352485450 3 ^3B2 -111.1852636869 1 ^1A2 -111.1286761654 2 ^1A2 -111.0309729138 3 ^1A2 -111.0261022891 1 ^3A2 -111.1448717264 2 ^3A2 -111.0390785204 3 ^3A2 -111.0332393434 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 56734.922 14249.399 Date and time (Linux) : Wed Jan 22 17:54:07 2020 Host name : nazare053.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 15 hours 45 minutes 42 seconds Total wall time used in DALTON: 3 hours 57 minutes 32 seconds Date and time (Linux) : Wed Jan 22 17:54:07 2020 Host name : nazare053.cluster