************************************************************************ *************** 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 18:03:25 2020 Host name : nazare095.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/HCl/QZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 5 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=1.0 Atoms=1 H 0.0000000 0.0000000000 0.000 Charge=17.0 Atoms=1 Cl 0.00000000 0.0000000000 1.200 ******************************************************************* *********** 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: 1.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 1 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" Atomic type no. 2 -------------------- Nuclear charge: 17.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 17 : "/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 ---------------------------- 17 : 0.00000000 0.00000000 0.03361594 Isotope 1 1 : 0.00000000 0.00000000 -1.16638406 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 --------------- H 1.007825 Cl 34.968853 Total mass: 35.976678 amu Natural abundance: 75.759 % 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 ---------------------------------------------------------------------- H 1 1.0000 37 35 [6s3p2d1f|4s3p2d1f] Cl 1 17.0000 102 74 [16s11p3d2f1g|6s5p3d2f1g] ---------------------------------------------------------------------- total: 2 18.0000 139 109 ---------------------------------------------------------------------- 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 H : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.1663840558 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0336159442 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 H z 3 2 Cl z 6 Symmetry B1 ( 2) 3 H x 1 4 Cl x 4 Symmetry B2 ( 3) 5 H y 2 6 Cl y 5 Interatomic separations (in Angstrom): -------------------------------------- H Cl ------ ------ H : 0.000000 Cl : 0.635013 0.000000 Max interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 1 0 @ 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: Cl H 0.635013 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 0.395012 0.000000 1.000000 0.000000 IC 0.395012 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 1279401.88 MHz ( 42.676253 cm-1) @ Nuclear repulsion energy : 14.166666666667 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 48 25 25 11 Symmetry A1 ( 1) 1 H s 1 2 H s 2 3 H s 3 4 H s 4 5 H pz 7 6 H pz 10 7 H pz 13 8 H dxx 14 9 H dyy 17 10 H dzz 19 11 H dxx 20 12 H dyy 23 13 H dzz 25 14 H fxxz 28 15 H fyyz 33 16 H fzzz 35 17 Cl s 36 18 Cl s 37 19 Cl s 38 20 Cl s 39 21 Cl s 40 22 Cl s 41 23 Cl pz 44 24 Cl pz 47 25 Cl pz 50 26 Cl pz 53 27 Cl pz 56 28 Cl dxx 57 29 Cl dyy 60 30 Cl dzz 62 31 Cl dxx 63 32 Cl dyy 66 33 Cl dzz 68 34 Cl dxx 69 35 Cl dyy 72 36 Cl dzz 74 37 Cl fxxz 77 38 Cl fyyz 82 39 Cl fzzz 84 40 Cl fxxz 87 41 Cl fyyz 92 42 Cl fzzz 94 43 Cl g500 95 44 Cl g500 98 45 Cl g500 100 46 Cl g500 105 47 Cl g500 107 48 Cl g500 109 Symmetry B1 ( 2) 49 H px 5 50 H px 8 51 H px 11 52 H dxz 16 53 H dxz 22 54 H fxxx 26 55 H fxyy 29 56 H fxzz 31 57 Cl px 42 58 Cl px 45 59 Cl px 48 60 Cl px 51 61 Cl px 54 62 Cl dxz 59 63 Cl dxz 65 64 Cl dxz 71 65 Cl fxxx 75 66 Cl fxyy 78 67 Cl fxzz 80 68 Cl fxxx 85 69 Cl fxyy 88 70 Cl fxzz 90 71 Cl g500 97 72 Cl g500 102 73 Cl g500 104 Symmetry B2 ( 3) 74 H py 6 75 H py 9 76 H py 12 77 H dyz 18 78 H dyz 24 79 H fxxy 27 80 H fyyy 32 81 H fyzz 34 82 Cl py 43 83 Cl py 46 84 Cl py 49 85 Cl py 52 86 Cl py 55 87 Cl dyz 61 88 Cl dyz 67 89 Cl dyz 73 90 Cl fxxy 76 91 Cl fyyy 81 92 Cl fyzz 83 93 Cl fxxy 86 94 Cl fyyy 91 95 Cl fyzz 93 96 Cl g500 99 97 Cl g500 106 98 Cl g500 108 Symmetry A2 ( 4) 99 H dxy 15 100 H dxy 21 101 H fxyz 30 102 Cl dxy 58 103 Cl dxy 64 104 Cl dxy 70 105 Cl fxyz 79 106 Cl fxyz 89 107 Cl g500 96 108 Cl g500 101 109 Cl g500 103 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 -0.59491300 -1.51211793 -5.04388250 Time used in DERHAM is 0.20 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 4120188 ( 22.9% ) HERMIT - Megabytes written: 47.178 Time used in TWOINT is 2.86 seconds Total CPU time used in HERMIT: 3.39 seconds Total wall time used in HERMIT: 0.87 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: 9 3 3 1 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 -104.885553 -10.730503 -8.078089 -2.659900 -0.624623 -0.240388 -0.222224 -0.027407 -0.007460 Huckel EWMO eigenvalues for symmetry : 2 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 3 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 4 -0.055556 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 18:03:26 2020 Host name : nazare095.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 18 @ 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 109 | 48 25 25 11 @ Number of basis functions 109 | 48 25 25 11 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 5 2 2 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 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 0.89 seconds WALL time used in FORMSUP is 0.30 seconds @ 1 -458.623157887 3.09D+00 -4.59D+02 5 2 2 0 Virial theorem: -V/T = 1.997562 @ MULPOP H 0.92; Cl -0.92; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -459.009799578 7.95D-01 -3.87D-01 5 2 2 0 Virial theorem: -V/T = 1.988781 @ MULPOP H -0.19; Cl 0.19; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -459.032382467 1.69D-01 -2.26D-02 5 2 2 0 Virial theorem: -V/T = 1.991380 @ MULPOP H -0.33; Cl 0.33; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -459.034924916 4.22D-02 -2.54D-03 5 2 2 0 Virial theorem: -V/T = 1.991049 @ MULPOP H -0.36; Cl 0.36; ----------------------------------------------------------------------------- @ 5 -459.035137011 7.68D-03 -2.12D-04 5 2 2 0 Virial theorem: -V/T = 1.991070 @ MULPOP H -0.37; Cl 0.37; ----------------------------------------------------------------------------- @ 6 -459.035146270 1.96D-03 -9.26D-06 5 2 2 0 Virial theorem: -V/T = 1.991065 @ MULPOP H -0.37; Cl 0.37; ----------------------------------------------------------------------------- @ 7 -459.035146887 3.59D-04 -6.18D-07 5 2 2 0 Virial theorem: -V/T = 1.991067 @ MULPOP H -0.37; Cl 0.37; ----------------------------------------------------------------------------- @ 8 -459.035146903 8.51D-05 -1.60D-08 5 2 2 0 Virial theorem: -V/T = 1.991066 @ MULPOP H -0.37; Cl 0.37; ----------------------------------------------------------------------------- @ 9 -459.035146904 6.59D-06 -6.60D-10 5 2 2 0 Virial theorem: -V/T = 1.991066 @ MULPOP H -0.37; Cl 0.37; ----------------------------------------------------------------------------- @ 10 -459.035146904 6.85D-07 -4.77D-12 5 2 2 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -459.035146904080 6.85D-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 : 18 Orbital occupations : 5 2 2 0 Sym Hartree-Fock orbital energies 1 A1 -104.80410219 -10.59626132 -8.08598960 -1.31922301 -0.71786197 0.11632466 0.22257399 0.32748978 0.50737930 0.52969719 0.72476566 0.93329046 0.95128952 1.28626738 1.45317508 1.50302417 1.70375030 1.83260711 2.20002636 2.29255778 2.64142667 2.67439628 3.05685905 3.92538267 3.98679946 2 B1 -8.04133463 -0.49740560 0.28653253 0.47185715 0.90547423 1.07970986 1.33253402 1.54626421 1.86369058 2.29056777 2.47821148 3.56607218 3.89316145 4.01727364 4.27457953 4.52553406 5.31814538 5.80543055 6.93618659 7.72935117 8.20126510 9.33048604 3 B2 -8.04133463 -0.49740560 0.28653253 0.47185715 0.90547423 1.07970986 1.33253402 1.54626421 1.86369058 2.29056777 2.47821148 3.56607218 3.89316145 4.01727364 4.27457953 4.52553406 5.31814538 5.80543055 6.93618659 7.72935117 8.20126510 9.33048604 4 A2 0.50737930 1.45317508 1.50302417 2.67439628 3.92538267 3.98679946 4.17797201 4.73795119 7.62095386 8.70078472 9.70779987 E(LUMO) : 0.11632466 au (symmetry 1) - E(HOMO) : -0.49740560 au (symmetry 3) ------------------------------------------ gap : 0.61373027 au --- Writing SIRIFC interface file CPU and wall time for SCF : 1.669 0.494 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -459.035146904080 @ Nuclear repulsion: 14.166666666667 @ Electronic energy: -473.201813570747 @ Final gradient norm: 0.000000684622 Date and time (Linux) : Wed Jan 22 18:03:27 2020 Host name : nazare095.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 H :s -0.0001 -0.0708 -0.1447 1.2932 0.9365 0.1599 -0.4026 2 H :s 0.0023 0.0172 0.0092 0.0216 0.1518 2.0528 -5.4690 3 H :s 0.0010 0.0723 0.1023 -0.5296 -0.2480 3.1389 -25.6551 4 H :s 0.0000 0.0218 0.0421 -0.3867 -0.3078 -5.6028 -1.2515 5 H :pz -0.0003 -0.0078 -0.0125 0.0024 -0.0160 -0.1528 0.0582 6 H :pz 0.0018 0.0060 -0.0114 0.1781 0.2264 1.2982 -1.8864 7 H :pz 0.0002 0.0075 0.0038 0.0303 0.0232 0.2885 -5.2444 8 H :dxx -0.0000 0.0003 0.0008 -0.0014 -0.0021 -0.0086 0.0106 9 H :dyy -0.0000 0.0003 0.0008 -0.0014 -0.0021 -0.0086 0.0106 10 H :dzz 0.0000 -0.0023 -0.0054 0.0095 0.0060 0.0115 -0.0048 11 H :dxx 0.0001 0.0012 0.0013 -0.0007 -0.0008 0.0163 -0.1980 12 H :dyy 0.0001 0.0012 0.0013 -0.0007 -0.0008 0.0163 -0.1980 13 H :dzz 0.0002 0.0007 -0.0026 0.0269 0.0269 0.0689 -0.4584 14 H :fxxz -0.0001 -0.0005 0.0004 -0.0086 -0.0120 -0.0712 0.0281 15 H :fyyz -0.0001 -0.0005 0.0004 -0.0086 -0.0120 -0.0712 0.0281 16 H :fzzz -0.0001 -0.0013 -0.0015 -0.0052 -0.0097 -0.0706 0.0392 17 Cl :s 1.0001 -0.0004 -0.0000 -0.0004 -0.0002 0.0027 0.0018 18 Cl :s 0.0008 -1.0122 0.0181 -0.0202 -0.0075 0.0554 0.0422 19 Cl :s 0.0017 -0.0435 -0.0173 0.8850 -0.4058 0.3761 0.2404 20 Cl :s -0.0006 0.0190 0.0369 -0.2098 -0.2797 -2.5915 -0.5638 21 Cl :s -0.0030 -0.0477 -0.0190 -0.1358 -0.0802 -4.3312 25.5034 22 Cl :s -0.0004 0.0059 0.0060 -0.0938 -0.0853 12.6266 0.5451 23 Cl :pz -0.0035 -0.0034 0.9606 0.0240 0.0234 0.1599 0.0255 24 Cl :pz -0.0115 -0.0730 -0.1179 -0.4465 -0.8999 0.4957 0.3497 25 Cl :pz 0.0078 0.0296 0.0262 0.1533 0.1267 -0.1426 -2.9237 26 Cl :pz 0.0069 0.0663 0.0883 0.2764 0.3308 4.2899 -8.4954 27 Cl :pz 0.0026 0.0173 0.0264 0.0900 0.1023 -1.7751 -3.0608 28 Cl :dxx -0.0003 0.0068 0.0037 -0.0211 -0.0286 -0.0319 0.0037 29 Cl :dyy -0.0003 0.0068 0.0037 -0.0211 -0.0286 -0.0319 0.0037 30 Cl :dzz -0.0003 0.0035 0.0022 0.0435 0.0538 -0.0426 -0.0888 31 Cl :dxx 0.0003 -0.0053 -0.0123 0.0346 0.0284 -0.1981 -0.5180 32 Cl :dyy 0.0003 -0.0053 -0.0123 0.0346 0.0284 -0.1981 -0.5180 33 Cl :dzz -0.0002 0.0082 0.0050 -0.0871 -0.1444 -0.7678 1.0633 34 Cl :dxx -0.0000 0.0011 -0.0007 -0.0080 -0.0290 -1.4554 1.0988 35 Cl :dyy -0.0000 0.0011 -0.0007 -0.0080 -0.0290 -1.4554 1.0988 36 Cl :dzz -0.0001 -0.0023 -0.0041 0.0057 0.0015 -1.6188 3.0018 37 Cl :fxxz -0.0003 -0.0006 0.0003 -0.0031 -0.0014 -0.0403 0.0169 38 Cl :fyyz -0.0003 -0.0006 0.0003 -0.0031 -0.0014 -0.0403 0.0169 39 Cl :fzzz -0.0002 -0.0009 -0.0003 -0.0085 -0.0043 0.0161 -0.0736 40 Cl :fxxz -0.0001 -0.0016 -0.0016 -0.0133 -0.0190 -0.3775 -0.0921 41 Cl :fyyz -0.0001 -0.0016 -0.0016 -0.0133 -0.0190 -0.3775 -0.0921 42 Cl :fzzz -0.0001 -0.0014 -0.0018 -0.0168 -0.0220 -0.3051 -0.3384 43 Cl :g500 -0.0000 0.0012 0.0012 -0.0046 -0.0058 -0.0112 0.0001 44 Cl :g500 -0.0001 0.0024 0.0024 -0.0092 -0.0117 -0.0224 0.0002 45 Cl :g500 -0.0000 0.0010 0.0008 0.0032 0.0058 -0.0025 -0.0697 46 Cl :g500 -0.0000 0.0012 0.0012 -0.0046 -0.0058 -0.0112 0.0001 47 Cl :g500 -0.0000 0.0010 0.0008 0.0032 0.0058 -0.0025 -0.0697 48 Cl :g500 -0.0000 -0.0002 -0.0003 0.0093 0.0126 -0.0027 -0.0526 Orbital 8 9 10 11 12 13 14 1 H :s 0.2480 -0.0000 0.0697 -0.8491 0.9459 -0.9991 0.9134 2 H :s -4.1328 -0.0000 2.3468 14.0071 1.0920 -15.2354 2.3064 3 H :s -12.4396 -0.0000 -9.6743 70.3794 3.3449 -55.0545 49.9653 4 H :s 5.3995 -0.0000 -7.2284 0.5635 -1.3328 3.8365 5.8888 5 H :pz 0.1354 0.0000 -0.3880 -0.5383 -0.4770 0.5342 0.1801 6 H :pz -1.8370 0.0000 2.6179 4.7513 0.1609 -6.6924 -1.1401 7 H :pz -3.0873 -0.0000 -2.8008 10.5308 -4.3667 -12.6322 12.9914 8 H :dxx 0.0025 -0.0017 -0.0138 -0.0316 0.0066 0.0122 0.0228 9 H :dyy 0.0025 0.0017 -0.0138 -0.0316 0.0066 0.0122 0.0228 10 H :dzz -0.0392 0.0000 0.0233 0.0145 0.0757 -0.1187 0.0178 11 H :dxx -0.2565 0.0322 -0.1334 0.7098 0.7419 -0.9574 0.8241 12 H :dyy -0.2565 -0.0322 -0.1334 0.7098 0.7419 -0.9574 0.8241 13 H :dzz -0.5263 0.0000 -0.0393 0.6396 -0.0111 -1.8803 1.1078 14 H :fxxz 0.0587 0.0044 -0.1662 -0.2294 -0.1953 0.2240 0.1056 15 H :fyyz 0.0587 -0.0044 -0.1662 -0.2294 -0.1953 0.2240 0.1056 16 H :fzzz 0.0495 -0.0000 -0.1636 -0.2509 -0.1508 0.1994 0.1265 17 Cl :s -0.0107 0.0000 0.0089 -0.0088 0.0061 -0.0162 -0.0248 18 Cl :s -0.1792 0.0000 0.1500 -0.1638 0.1114 -0.2932 -0.5086 19 Cl :s -0.2934 0.0000 0.0901 -0.4964 0.2920 -1.2396 -1.8790 20 Cl :s 5.2433 -0.0000 -9.2820 7.0043 2.1826 9.8366 22.1938 21 Cl :s 15.6747 0.0000 9.9022 -70.2213 -3.9889 54.5567 -67.5591 22 Cl :s -24.1252 0.0000 26.3395 -3.0616 3.7015 -26.5193 -30.1705 23 Cl :pz -0.0127 -0.0000 0.3214 0.4864 0.3428 -0.0657 -0.3581 24 Cl :pz 0.1235 -0.0000 1.3399 2.0698 0.9350 -0.5678 -1.0305 25 Cl :pz -1.5699 0.0000 -0.6876 0.1407 -8.5022 -5.8139 2.0198 26 Cl :pz -6.6592 -0.0000 2.0980 41.4092 26.9363 -27.7654 15.7242 27 Cl :pz 1.6252 0.0000 -3.9960 2.2853 -1.4438 0.3090 4.2012 28 Cl :dxx 0.0431 -0.0724 -0.1558 0.1971 -0.0132 0.1640 0.2036 29 Cl :dyy 0.0431 0.0724 -0.1558 0.1971 -0.0132 0.1640 0.2036 30 Cl :dzz 0.2640 -0.0000 -0.0354 -0.1709 -0.3335 0.2012 0.4338 31 Cl :dxx 0.4603 -0.0605 -0.9875 1.5067 -0.1668 0.2066 3.1545 32 Cl :dyy 0.4603 0.0605 -0.9875 1.5067 -0.1668 0.2066 3.1545 33 Cl :dzz 0.9677 0.0000 -2.0402 -1.0047 1.8335 3.0248 3.8330 34 Cl :dxx 3.4702 -0.4888 -3.1099 -1.7133 -0.0843 6.4908 3.5748 35 Cl :dyy 3.4702 0.4888 -3.1099 -1.7133 -0.0843 6.4908 3.5748 36 Cl :dzz 4.6554 0.0000 -1.7253 -8.4592 -3.4668 10.9448 -0.8109 37 Cl :fxxz 0.0432 0.0065 -0.0802 -0.1396 -0.0890 0.1179 0.0949 38 Cl :fyyz 0.0432 -0.0065 -0.0802 -0.1396 -0.0890 0.1179 0.0949 39 Cl :fzzz -0.0060 -0.0000 0.0212 0.1264 -0.1899 -0.0402 -0.0665 40 Cl :fxxz 0.1825 0.0239 -0.7029 -1.7950 -2.6579 0.5673 0.6729 41 Cl :fyyz 0.1825 -0.0239 -0.7029 -1.7950 -2.6579 0.5673 0.6729 42 Cl :fzzz 0.0421 0.0000 -0.7089 -0.8325 -2.1473 0.0085 0.8412 43 Cl :g500 0.0197 0.0079 -0.0469 0.0576 0.0112 0.0487 0.0827 44 Cl :g500 0.0393 -0.0000 -0.0939 0.1151 0.0224 0.0974 0.1654 45 Cl :g500 0.0632 0.0002 -0.0260 0.1068 -0.1832 0.0474 0.1094 46 Cl :g500 0.0197 -0.0079 -0.0469 0.0576 0.0112 0.0487 0.0827 47 Cl :g500 0.0632 -0.0002 -0.0260 0.1068 -0.1832 0.0474 0.1094 48 Cl :g500 0.0494 0.0000 0.0063 -0.0362 -0.2203 0.0165 0.0599 Orbital 15 11 H :dxx 0.1537 12 H :dyy -0.1537 14 H :fxxz 0.0203 15 H :fyyz -0.0203 28 Cl :dxx 0.4478 29 Cl :dyy -0.4478 31 Cl :dxx -0.8540 32 Cl :dyy 0.8540 34 Cl :dxx -0.5251 35 Cl :dyy 0.5251 37 Cl :fxxz 0.0169 38 Cl :fyyz -0.0169 40 Cl :fxxz 0.1341 41 Cl :fyyz -0.1341 43 Cl :g500 0.1485 45 Cl :g500 0.1223 46 Cl :g500 -0.1485 47 Cl :g500 -0.1223 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :px 0.0021 0.0217 0.3257 -0.2536 -0.1077 0.9948 -0.5671 2 H :px -0.0009 -0.0169 -1.5676 0.4347 2.4959 -5.3388 0.9325 3 H :px 0.0005 0.0215 -0.1816 -0.8685 8.3959 -2.5305 -1.2437 4 H :dxz 0.0015 0.0041 -0.0033 -0.0237 0.0970 -0.0377 -0.0700 5 H :dxz 0.0006 0.0007 -0.2419 -0.2456 1.4330 -0.9968 -0.7988 6 H :fxxx 0.0001 0.0034 0.1155 -0.0907 -0.0485 0.3644 -0.2210 7 H :fxyy 0.0001 0.0034 0.1155 -0.0907 -0.0485 0.3644 -0.2210 8 H :fxzz 0.0006 0.0041 0.1138 -0.1034 0.0452 0.3440 -0.2771 9 Cl :px 0.9750 -0.0063 0.8970 0.1763 -0.1166 2.2993 0.3613 10 Cl :px -0.0829 0.9753 3.5571 0.6660 -0.5488 7.1915 1.1569 11 Cl :px 0.0455 0.0087 -4.3208 -0.5334 -1.0830 -12.1506 -1.2561 12 Cl :px 0.0503 -0.0258 9.1823 2.0226 -7.7806 28.8074 5.4617 13 Cl :px 0.0180 0.0059 -3.0392 -0.2750 -0.3650 -3.9414 -0.5168 14 Cl :dxz -0.0083 -0.0227 -0.0491 0.1936 0.0887 -0.0118 -0.7655 15 Cl :dxz 0.0269 0.0366 -0.2601 -0.5222 2.1384 -1.4267 -0.1410 16 Cl :dxz -0.0004 -0.0102 -0.1189 0.6454 3.9093 -1.3109 0.7502 17 Cl :fxxx -0.0022 -0.0001 -0.0310 -0.0137 0.0401 -0.1049 -0.0586 18 Cl :fxyy -0.0022 -0.0001 -0.0310 -0.0137 0.0401 -0.1049 -0.0586 19 Cl :fxzz -0.0022 0.0011 0.0214 0.0509 -0.1846 0.0796 0.1609 20 Cl :fxxx -0.0013 0.0013 -1.1433 -0.2058 0.3229 -3.5165 -0.6528 21 Cl :fxyy -0.0013 0.0013 -1.1433 -0.2058 0.3229 -3.5165 -0.6528 22 Cl :fxzz -0.0013 0.0059 -1.0240 -0.1642 -0.4615 -2.9569 -0.5401 23 Cl :g500 -0.0027 -0.0052 -0.0105 0.0310 -0.0820 0.0221 -0.1631 24 Cl :g500 -0.0027 -0.0052 -0.0105 0.0310 -0.0820 0.0221 -0.1631 25 Cl :g500 -0.0027 -0.0049 -0.0302 0.0159 0.0107 -0.0584 -0.2096 Orbital 8 9 10 11 12 1 H :px 0.0000 0.9427 0.1225 -1.1810 -0.5017 2 H :px -0.0000 -6.7493 -0.0974 2.2419 -4.1350 3 H :px -0.0000 -7.8050 0.1281 -3.6235 -3.8314 4 H :dxz -0.0000 -0.1107 0.0573 -0.1327 -0.2484 5 H :dxz -0.0000 -1.5480 0.3194 -2.9690 -2.0379 6 H :fxxx -0.0023 0.3216 0.0270 -0.3953 -0.2129 7 H :fxyy 0.0070 0.3216 0.0270 -0.3953 -0.2129 8 H :fxzz 0.0000 0.2941 0.0855 -0.6505 -0.2798 9 Cl :px -0.0000 -0.6839 0.8951 0.5650 -0.9234 10 Cl :px -0.0000 -2.3434 4.2763 2.0372 -2.9846 11 Cl :px 0.0000 2.9373 -11.5656 -0.4882 5.7981 12 Cl :px 0.0000 9.7290 30.5683 9.8246 3.4488 13 Cl :px 0.0000 0.8004 -2.6470 -0.6566 0.9088 14 Cl :dxz 0.0000 0.0098 0.0248 0.5082 0.2070 15 Cl :dxz -0.0000 -2.8662 0.3578 -4.1058 -3.6693 16 Cl :dxz 0.0000 -3.8208 -0.0618 -0.7513 -0.9453 17 Cl :fxxx -0.0207 -0.0564 -0.1633 -0.1364 -0.0361 18 Cl :fxyy 0.0622 -0.0564 -0.1633 -0.1364 -0.0361 19 Cl :fxzz -0.0000 0.2722 -0.2167 0.2994 0.3408 20 Cl :fxxx 0.2169 -0.6313 -4.1589 -1.0384 -0.0784 21 Cl :fxyy -0.6506 -0.6313 -4.1589 -1.0384 -0.0784 22 Cl :fxzz 0.0000 1.6356 -4.0820 -1.4212 1.2117 23 Cl :g500 -0.0026 0.0938 -0.0199 0.3179 -0.0233 24 Cl :g500 0.0079 0.0938 -0.0199 0.3179 -0.0233 25 Cl :g500 0.0000 -0.1034 -0.0211 0.2962 -0.2548 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :py 0.0021 0.0217 0.3257 -0.2536 -0.1077 0.9948 -0.5671 2 H :py -0.0009 -0.0169 -1.5676 0.4347 2.4959 -5.3388 0.9325 3 H :py 0.0005 0.0215 -0.1816 -0.8685 8.3959 -2.5305 -1.2437 4 H :dyz 0.0015 0.0041 -0.0033 -0.0237 0.0970 -0.0377 -0.0700 5 H :dyz 0.0006 0.0007 -0.2419 -0.2456 1.4330 -0.9968 -0.7988 6 H :fxxy 0.0001 0.0034 0.1155 -0.0907 -0.0485 0.3644 -0.2210 7 H :fyyy 0.0001 0.0034 0.1155 -0.0907 -0.0485 0.3644 -0.2210 8 H :fyzz 0.0006 0.0041 0.1138 -0.1034 0.0452 0.3440 -0.2771 9 Cl :py 0.9750 -0.0063 0.8970 0.1763 -0.1166 2.2993 0.3613 10 Cl :py -0.0829 0.9753 3.5571 0.6660 -0.5488 7.1915 1.1569 11 Cl :py 0.0455 0.0087 -4.3208 -0.5334 -1.0830 -12.1506 -1.2561 12 Cl :py 0.0503 -0.0258 9.1823 2.0226 -7.7806 28.8074 5.4617 13 Cl :py 0.0180 0.0059 -3.0392 -0.2750 -0.3650 -3.9414 -0.5168 14 Cl :dyz -0.0083 -0.0227 -0.0491 0.1936 0.0887 -0.0118 -0.7655 15 Cl :dyz 0.0269 0.0366 -0.2601 -0.5222 2.1384 -1.4267 -0.1410 16 Cl :dyz -0.0004 -0.0102 -0.1189 0.6454 3.9093 -1.3109 0.7502 17 Cl :fxxy -0.0022 -0.0001 -0.0310 -0.0137 0.0401 -0.1049 -0.0586 18 Cl :fyyy -0.0022 -0.0001 -0.0310 -0.0137 0.0401 -0.1049 -0.0586 19 Cl :fyzz -0.0022 0.0011 0.0214 0.0509 -0.1846 0.0796 0.1609 20 Cl :fxxy -0.0013 0.0013 -1.1433 -0.2058 0.3229 -3.5165 -0.6528 21 Cl :fyyy -0.0013 0.0013 -1.1433 -0.2058 0.3229 -3.5165 -0.6528 22 Cl :fyzz -0.0013 0.0059 -1.0240 -0.1642 -0.4615 -2.9569 -0.5401 23 Cl :g500 -0.0027 -0.0052 -0.0105 0.0310 -0.0820 0.0221 -0.1631 24 Cl :g500 -0.0027 -0.0052 -0.0105 0.0310 -0.0820 0.0221 -0.1631 25 Cl :g500 -0.0027 -0.0049 -0.0302 0.0159 0.0107 -0.0584 -0.2096 Orbital 8 9 10 11 12 1 H :py 0.0000 0.9427 0.1225 -1.1810 -0.5017 2 H :py -0.0000 -6.7493 -0.0974 2.2419 -4.1350 3 H :py 0.0000 -7.8050 0.1281 -3.6235 -3.8314 4 H :dyz 0.0000 -0.1107 0.0573 -0.1327 -0.2484 5 H :dyz -0.0000 -1.5480 0.3194 -2.9690 -2.0379 6 H :fxxy 0.0070 0.3216 0.0270 -0.3953 -0.2129 7 H :fyyy -0.0023 0.3216 0.0270 -0.3953 -0.2129 8 H :fyzz 0.0000 0.2941 0.0855 -0.6505 -0.2798 9 Cl :py -0.0000 -0.6839 0.8951 0.5650 -0.9234 10 Cl :py -0.0000 -2.3434 4.2763 2.0372 -2.9846 11 Cl :py 0.0000 2.9373 -11.5656 -0.4882 5.7981 12 Cl :py -0.0000 9.7290 30.5683 9.8246 3.4488 13 Cl :py 0.0000 0.8004 -2.6470 -0.6566 0.9088 14 Cl :dyz 0.0000 0.0098 0.0248 0.5082 0.2070 15 Cl :dyz -0.0000 -2.8662 0.3578 -4.1058 -3.6693 16 Cl :dyz 0.0000 -3.8208 -0.0618 -0.7513 -0.9453 17 Cl :fxxy 0.0622 -0.0564 -0.1633 -0.1364 -0.0361 18 Cl :fyyy -0.0207 -0.0564 -0.1633 -0.1364 -0.0361 19 Cl :fyzz 0.0000 0.2722 -0.2167 0.2994 0.3408 20 Cl :fxxy -0.6506 -0.6313 -4.1589 -1.0384 -0.0784 21 Cl :fyyy 0.2169 -0.6313 -4.1589 -1.0384 -0.0784 22 Cl :fyzz 0.0000 1.6356 -4.0820 -1.4212 1.2117 23 Cl :g500 0.0079 0.0938 -0.0199 0.3179 -0.0233 24 Cl :g500 -0.0026 0.0938 -0.0199 0.3179 -0.0233 25 Cl :g500 0.0000 -0.1034 -0.0211 0.2962 -0.2548 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :dxy 0.0034 -0.0001 0.0128 -0.0293 0.0000 0.0200 -0.0867 2 H :dxy -0.0643 -0.3074 -0.4712 3.1431 0.0000 0.1706 -0.5928 3 H :fxyz -0.0088 -0.0405 -0.0332 0.3476 0.0000 0.0494 -0.0372 4 Cl :dxy 0.1449 -0.8957 0.1427 -0.2834 0.0000 -0.3659 -0.0005 5 Cl :dxy 0.1210 1.7081 -0.1001 -1.1036 -0.0000 -2.5921 0.0222 6 Cl :dxy 0.9775 1.0501 -0.0795 -0.3395 0.0000 -0.6146 0.0020 7 Cl :fxyz -0.0130 -0.0337 0.0374 0.4139 0.0000 0.1093 0.9214 8 Cl :fxyz -0.0477 -0.2681 -1.2825 1.4788 -0.0000 0.0411 -0.8627 9 Cl :g500 -0.0158 -0.2970 0.0412 -0.0256 -0.2887 0.4557 -0.0273 10 Cl :g500 -0.0158 -0.2970 0.0412 -0.0256 0.2887 0.4557 -0.0273 11 Cl :g500 -0.0004 -0.2446 0.1311 -0.3623 0.0000 0.2461 0.5291 Orbital 8 9 10 1 H :dxy 0.1882 -0.4434 0.0431 2 H :dxy 2.7976 2.4443 0.3631 3 H :fxyz 0.4376 1.6383 0.1766 4 Cl :dxy 0.0533 0.4247 -7.4366 5 Cl :dxy -1.3213 -4.8489 25.6536 6 Cl :dxy -0.1521 -0.1235 -0.3621 7 Cl :fxyz 1.3663 0.9513 0.1734 8 Cl :fxyz 0.8832 0.7285 0.1210 9 Cl :g500 0.0964 0.3849 -2.6307 10 Cl :g500 0.0964 0.3849 -2.6307 11 Cl :g500 -1.1218 0.0806 -2.7240 Total CPU time used in SIRIUS : 1.78 seconds Total wall time used in SIRIUS : 0.52 seconds Date and time (Linux) : Wed Jan 22 18:03:27 2020 Host name : nazare095.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 * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -104.8041 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5963 Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0860 Freezing HF-orbital 49 of symmetry 2 and with orbital energy -8.0413 Freezing HF-orbital 74 of symmetry 3 and with orbital energy -8.0413 In total frozen-core per symmetry-class: 3 1 1 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 132 Number of t2 amplitudes : 21224 Total number of amplitudes in ccsd : 21356 Iter. 1: Coupled cluster MP2 energy : -459.2610165399678976 Iter. 1: Coupled cluster CC2 energy : -459.2609951851497385 Iter. 2: Coupled cluster CC2 energy : -459.2615052597275280 Iter. 3: Coupled cluster CC2 energy : -459.2615709856336821 Iter. 4: Coupled cluster CC2 energy : -459.2615656380403948 Iter. 5: Coupled cluster CC2 energy : -459.2615654288764517 Iter. 6: Coupled cluster CC2 energy : -459.2615656306396090 Iter. 7: Coupled cluster CC2 energy : -459.2615656192575102 Iter. 8: Coupled cluster CC2 energy : -459.2615656180315682 CC2 energy converged to within 0.10D-07 is -459.261565618032 Final 2-norm of the CC vector function: 4.53632468D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.0351469041 Total MP2 energy: -459.2610165400 Total CC2 energy: -459.2615656180 +--------------------------------------------+ ! 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: 21356 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 87 Start vector guessed from diagonal ... selected element no.110 Start vector guessed from diagonal ... selected element no. 44 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5264857441 14.3264058629 2 0.5673319299 15.4378871187 3 0.5736976049 15.6111059482 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -458.735079873961922 @@ 1 2 -458.694233688144038 @@ 1 3 -458.687868013098864 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6948 % Double Excitation Contribution : 2.3052 % ||T1||/||T2|| : 6.5100 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.693353 | | 3 3 | 1 1 | 110 | | -0.693353 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.047624 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.047624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.197681 Printed all double excitations greater than 0.030366 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9102 % Double Excitation Contribution : 3.0898 % ||T1||/||T2|| : 5.6004 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.568188 | | 1 1 | 2 2 | 45 | | -0.210360 | | 2 2 | 1 1 | 87 | | -0.528618 | | 3 3 | 1 1 | 110 | | -0.528618 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | 0.039608 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.039608 | | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.038639 | | 3 2 3 2 | 1 1 1 1 | 110 87 | 6082 | -0.059840 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.038639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.196886 Printed all double excitations greater than 0.035156 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7312 % Double Excitation Contribution : 4.2688 % ||T1||/||T2|| : 4.7356 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.779873 | | 2 2 | 1 1 | 87 | | 0.384820 | | 3 3 | 1 1 | 110 | | 0.384820 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | 0.048380 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.048380 | | 3 2 3 2 | 1 1 1 1 | 110 87 | 6082 | 0.044107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.195685 Printed all double excitations greater than 0.041322 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 42580 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 87 Start vector guessed from diagonal ... selected element no.110 Start vector guessed from diagonal ... selected element no. 44 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4931440176 13.4191313346 2 0.5144679468 13.9993849649 3 0.5281094452 14.3705890175 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -458.768421600401155 @@ 1 2 -458.747097671202653 @@ 1 3 -458.733456172857927 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4314 % Double Excitation Contribution (+/-): 0.2313 % / 0.3373 % ||T1||/||T2|| : 13.2236 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.665789 | | 3 3 | 1 1 | 110 | | 0.665789 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.028621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9420 Printed all single excitations greater than 0.199431 Printed all double excitations greater than 0.015081 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2558 % Double Excitation Contribution (+/-): 0.1823 % / 0.5619 % ||T1||/||T2|| : 11.5489 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | -0.691548 | | 3 3 | 1 1 | 110 | | 0.691548 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | -0.035967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.199254 Printed all double excitations greater than 0.017253 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4743 % Double Excitation Contribution (+/-): 0.1525 % / 0.3732 % ||T1||/||T2|| : 13.7558 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 2 1 | 88 | | 0.653231 | | 3 3 | 2 1 | 111 | | 0.653231 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | 0.003859 | | 1 1 1 1 | 3 2 2 2 | 46 45 | (-) 1080 | -0.003070 | | 2 1 2 1 | 2 1 1 1 | 88 1 | (+) 3829 | 0.003477 | | 2 1 2 1 | 5 1 1 1 | 91 1 | (-) 4096 | -0.003630 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | 0.004859 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | 0.003462 | | 2 1 2 1 | 5 3 1 1 | 91 3 | (-) 4098 | -0.003459 | | 2 1 2 1 | 2 4 1 1 | 88 4 | (+) 3832 | 0.004508 | | 2 1 2 1 | 2 5 1 1 | 88 5 | (-) 3833 | 0.005526 | | 2 1 2 1 | 2 9 1 1 | 88 9 | (-) 3837 | 0.003054 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | -0.003339 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | -0.006093 | | 2 1 2 1 | 2 1 1 2 | 88 44 | (+) 3872 | -0.003003 | | 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | -0.004622 | | 2 1 2 1 | 4 1 1 2 | 90 44 | (-) 4049 | 0.003956 | | 2 1 2 1 | 1 2 1 2 | 87 45 | (-) 3786 | 0.003023 | | 2 1 2 1 | 2 2 1 2 | 88 45 | (-) 3873 | 0.006879 | | 2 1 2 1 | 5 2 1 2 | 91 45 | (+) 4140 | -0.003269 | | 2 1 2 1 | 1 3 1 2 | 87 46 | (-) 3787 | -0.003072 | | 2 1 2 1 | 2 3 1 2 | 88 46 | (+) 3874 | -0.003153 | | 2 1 2 1 | 2 3 1 2 | 88 46 | (-) 3874 | -0.003509 | | 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | 0.003577 | | 2 1 2 1 | 3 3 1 2 | 89 46 | (-) 3962 | -0.003805 | | 2 1 2 1 | 5 3 1 2 | 91 46 | (-) 4141 | 0.002992 | | 2 1 2 1 | 7 3 1 2 | 93 46 | (+) 4324 | 0.003283 | | 2 1 2 1 | 7 3 1 2 | 93 46 | (-) 4324 | -0.004259 | | 2 1 2 1 | 3 5 1 2 | 89 48 | (+) 3964 | 0.003093 | | 2 1 2 1 | 3 5 1 2 | 89 48 | (-) 3964 | -0.004135 | | 2 1 2 1 | 7 5 1 2 | 93 48 | (-) 4326 | -0.003420 | | 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | 0.004337 | | 2 1 2 1 | 2 7 1 2 | 88 50 | (-) 3878 | -0.003072 | | 2 1 2 1 | 5 7 1 2 | 91 50 | (+) 4145 | 0.003181 | | 2 1 2 1 | 2 11 1 2 | 88 54 | (+) 3882 | -0.002963 | | 2 1 2 1 | 2 12 1 2 | 88 55 | (+) 3883 | 0.002950 | | 3 1 3 1 | 2 1 1 1 | 111 1 | (+) 6106 | 0.003477 | | 3 1 3 1 | 5 1 1 1 | 114 1 | (-) 6442 | -0.003630 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | 0.004859 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | 0.003462 | | 3 1 3 1 | 5 3 1 1 | 114 3 | (-) 6444 | -0.003459 | | 3 1 3 1 | 2 4 1 1 | 111 4 | (+) 6109 | -0.004508 | | 3 1 3 1 | 2 5 1 1 | 111 5 | (-) 6110 | 0.005526 | | 3 1 3 1 | 2 9 1 1 | 111 9 | (-) 6114 | 0.003054 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | -0.003339 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.006093 | | 3 1 3 1 | 2 1 1 2 | 111 44 | (+) 6149 | -0.003003 | | 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | -0.004622 | | 3 1 3 1 | 4 1 1 2 | 113 44 | (-) 6372 | 0.003956 | | 3 1 3 1 | 1 2 1 2 | 110 45 | (-) 6040 | 0.003023 | | 3 1 3 1 | 2 2 1 2 | 111 45 | (-) 6150 | 0.006879 | | 3 1 3 1 | 5 2 1 2 | 114 45 | (+) 6486 | -0.003269 | | 3 1 3 1 | 1 3 1 2 | 110 46 | (-) 6041 | -0.003072 | | 3 1 3 1 | 2 3 1 2 | 111 46 | (+) 6151 | -0.003153 | | 3 1 3 1 | 2 3 1 2 | 111 46 | (-) 6151 | -0.003509 | | 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | 0.003577 | | 3 1 3 1 | 3 3 1 2 | 112 46 | (-) 6262 | -0.003805 | | 3 1 3 1 | 5 3 1 2 | 114 46 | (-) 6487 | 0.002992 | | 3 1 3 1 | 7 3 1 2 | 116 46 | (+) 6716 | 0.003283 | | 3 1 3 1 | 7 3 1 2 | 116 46 | (-) 6716 | -0.004259 | | 3 1 3 1 | 3 5 1 2 | 112 48 | (+) 6264 | 0.003093 | | 3 1 3 1 | 3 5 1 2 | 112 48 | (-) 6264 | -0.004135 | | 3 1 3 1 | 7 5 1 2 | 116 48 | (-) 6718 | -0.003420 | | 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | 0.004337 | | 3 1 3 1 | 2 7 1 2 | 111 50 | (-) 6155 | -0.003072 | | 3 1 3 1 | 5 7 1 2 | 114 50 | (+) 6491 | 0.003181 | | 3 1 3 1 | 2 11 1 2 | 111 54 | (+) 6159 | 0.002963 | | 3 1 3 1 | 2 12 1 2 | 111 55 | (+) 6160 | 0.002950 | | 2 2 2 2 | 2 1 1 1 | 88 87 | (-) 3915 | -0.009706 | | 2 2 2 2 | 5 1 1 1 | 91 87 | (-) 4182 | -0.003248 | | 2 2 2 2 | 4 2 1 1 | 90 88 | (-) 4093 | -0.004869 | | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.007397 | | 3 2 3 2 | 2 1 1 1 | 111 87 | (+) 6192 | 0.004437 | | 3 2 3 2 | 2 1 1 1 | 111 87 | (-) 6192 | -0.007051 | | 3 2 3 2 | 5 1 1 1 | 114 87 | (+) 6528 | 0.004693 | | 3 2 3 2 | 5 1 1 1 | 114 87 | (-) 6528 | -0.002982 | | 3 2 3 2 | 1 2 1 1 | 110 88 | (+) 6083 | 0.004437 | | 3 2 3 2 | 1 2 1 1 | 110 88 | (-) 6083 | 0.007051 | | 3 2 3 2 | 3 2 1 1 | 112 88 | (+) 6304 | -0.006563 | | 3 2 3 2 | 4 2 1 1 | 113 88 | (+) 6416 | -0.003421 | | 3 2 3 2 | 4 2 1 1 | 113 88 | (-) 6416 | -0.003844 | | 3 2 3 2 | 7 2 1 1 | 116 88 | (+) 6758 | -0.004343 | | 3 2 3 2 | 2 3 1 1 | 111 89 | (+) 6194 | -0.006563 | | 3 2 3 2 | 2 4 1 1 | 111 90 | (+) 6195 | -0.003421 | | 3 2 3 2 | 2 4 1 1 | 111 90 | (-) 6195 | 0.003844 | | 3 2 3 2 | 5 4 1 1 | 114 90 | (+) 6531 | -0.003654 | | 3 2 3 2 | 1 5 1 1 | 110 91 | (+) 6086 | 0.004693 | | 3 2 3 2 | 1 5 1 1 | 110 91 | (-) 6086 | 0.002982 | | 3 2 3 2 | 4 5 1 1 | 113 91 | (+) 6419 | -0.003654 | | 3 2 3 2 | 2 7 1 1 | 111 93 | (+) 6198 | -0.004343 | | 3 3 3 3 | 2 1 1 1 | 111 110 | (-) 6215 | -0.009706 | | 3 3 3 3 | 5 1 1 1 | 114 110 | (-) 6551 | -0.003248 | | 3 3 3 3 | 4 2 1 1 | 113 111 | (-) 6439 | -0.004869 | | 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 8780 | -0.003620 | | 2 2 1 1 | 2 2 2 1 | 25 2 | (-) 9080 | -0.003866 | | 2 2 1 1 | 5 2 2 1 | 28 2 | (-) 9158 | 0.004418 | | 1 2 2 1 | 2 2 1 1 | 48 2 | (-) 9908 | 0.003063 | | 1 2 2 1 | 3 2 1 1 | 49 2 | (-) 9956 | -0.004621 | | 1 2 2 1 | 4 2 1 1 | 50 2 | (-) 10005 | -0.010253 | | 1 2 2 1 | 5 2 1 1 | 51 2 | (-) 10055 | -0.002967 | | 1 2 2 1 | 10 2 1 1 | 56 2 | (-) 10320 | 0.004833 | | 1 2 2 1 | 4 2 1 2 | 50 25 | (-) 10028 | 0.007426 | | 1 2 2 1 | 7 2 1 2 | 53 25 | (-) 10181 | -0.003349 | | 1 2 2 1 | 10 2 1 2 | 56 25 | (-) 10343 | -0.004820 | | 1 2 2 1 | 11 2 1 2 | 57 25 | (-) 10399 | -0.006304 | | 1 2 2 1 | 13 2 1 2 | 59 25 | (-) 10514 | -0.003166 | | 4 2 3 1 | 1 2 1 1 | 90 2 | (+) 12785 | 0.004508 | | 4 2 3 1 | 1 2 1 1 | 90 2 | (-) 12785 | 0.010253 | | 4 2 3 1 | 2 2 1 1 | 91 2 | (-) 12875 | -0.004833 | | 4 2 3 1 | 1 2 1 2 | 90 25 | (-) 12808 | -0.007426 | | 4 2 3 1 | 2 2 1 2 | 91 25 | (-) 12898 | 0.004820 | | 4 2 3 1 | 3 2 1 2 | 92 25 | (+) 12989 | -0.002963 | | 4 2 3 1 | 3 2 1 2 | 92 25 | (-) 12989 | 0.006304 | | 1 1 2 2 | 11 4 1 1 | 57 50 | (-) 10424 | -0.003543 | | 4 1 3 2 | 2 4 1 1 | 91 50 | (+) 12923 | -0.003382 | | 4 1 3 2 | 3 4 1 1 | 92 50 | (+) 13014 | -0.009688 | | 4 1 3 2 | 1 10 1 1 | 90 56 | (+) 12839 | -0.003382 | | 4 1 3 2 | 3 10 1 1 | 92 56 | (+) 13020 | 0.003059 | | 4 1 3 2 | 1 11 1 1 | 90 57 | (+) 12840 | -0.009688 | | 4 1 3 2 | 2 11 1 1 | 91 57 | (+) 12930 | 0.003059 | | 4 4 3 3 | 3 1 1 1 | 92 90 | (-) 13054 | -0.003543 | | 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 13830 | -0.003620 | | 3 3 1 1 | 2 2 2 1 | 25 2 | (-) 14130 | -0.003866 | | 3 3 1 1 | 5 2 2 1 | 28 2 | (-) 14208 | 0.004418 | | 4 3 2 1 | 1 2 1 1 | 47 2 | (+) 14911 | 0.004508 | | 4 3 2 1 | 1 2 1 1 | 47 2 | (-) 14911 | 0.010253 | | 4 3 2 1 | 2 2 1 1 | 48 2 | (-) 14958 | -0.004833 | | 4 3 2 1 | 1 2 1 2 | 47 25 | (-) 14934 | -0.007426 | | 4 3 2 1 | 2 2 1 2 | 48 25 | (-) 14981 | 0.004820 | | 4 3 2 1 | 3 2 1 2 | 49 25 | (+) 15029 | -0.002963 | | 4 3 2 1 | 3 2 1 2 | 49 25 | (-) 15029 | 0.006304 | | 1 3 3 1 | 2 2 1 1 | 59 2 | (-) 15541 | 0.003063 | | 1 3 3 1 | 3 2 1 1 | 60 2 | (-) 15600 | -0.004621 | | 1 3 3 1 | 4 2 1 1 | 61 2 | (-) 15660 | 0.010253 | | 1 3 3 1 | 5 2 1 1 | 62 2 | (-) 15721 | -0.002967 | | 1 3 3 1 | 10 2 1 1 | 67 2 | (-) 16041 | -0.004833 | | 1 3 3 1 | 4 2 1 2 | 61 25 | (-) 15683 | -0.007426 | | 1 3 3 1 | 7 2 1 2 | 64 25 | (-) 15869 | -0.003349 | | 1 3 3 1 | 10 2 1 2 | 67 25 | (-) 16064 | 0.004820 | | 1 3 3 1 | 11 2 1 2 | 68 25 | (-) 16131 | 0.006304 | | 1 3 3 1 | 13 2 1 2 | 70 25 | (-) 16268 | -0.003166 | | 4 4 2 2 | 3 1 1 1 | 49 47 | (-) 15051 | -0.003543 | | 1 1 3 3 | 11 4 1 1 | 68 61 | (-) 16167 | -0.003543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9256 Printed all single excitations greater than 0.199474 Printed all double excitations greater than 0.002900 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 47 Start vector guessed from diagonal ... selected element no. 48 Start vector guessed from diagonal ... selected element no. 49 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3795406568 10.3278266364 2 0.4580073561 12.4630141376 3 0.5236243137 14.2485423827 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -458.882024961199591 @@ 2 2 -458.803558261940452 @@ 2 3 -458.737941304298715 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0389 % Double Excitation Contribution : 2.9611 % ||T1||/||T2|| : 5.7246 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.960748 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.077181 | | 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | 0.057495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.197017 Printed all double excitations greater than 0.034416 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3055 % Double Excitation Contribution : 2.6945 % ||T1||/||T2|| : 6.0094 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.890992 | | 1 2 | 3 1 | 49 | | -0.325302 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.045679 | | 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | -0.048368 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.056970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9526 Printed all single excitations greater than 0.197287 Printed all double excitations greater than 0.032830 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2725 % Double Excitation Contribution : 2.7275 % ||T1||/||T2|| : 5.9719 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.384602 | | 1 2 | 3 1 | 49 | | 0.851453 | | 1 2 | 5 1 | 51 | | 0.226254 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.050033 | | 2 1 1 1 | 23 22 2 2 | 46 65 | 6446 | 0.033807 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.036822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.197254 Printed all double excitations greater than 0.033030 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 47 Start vector guessed from diagonal ... selected element no. 48 Start vector guessed from diagonal ... selected element no. 49 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3681983736 10.0191874099 2 0.4289151369 11.6713745840 3 0.5051380704 13.7455061137 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -458.893367244416652 @@ 2 2 -458.832650481118890 @@ 2 3 -458.756427547595763 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1580 % Double Excitation Contribution (+/-): 0.2284 % / 0.6135 % ||T1||/||T2|| : 10.8521 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.942219 | | 1 2 | 3 1 | 49 | | 0.284731 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.028996 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.020700 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.027514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.199156 Printed all double excitations greater than 0.018352 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3207 % Double Excitation Contribution (+/-): 0.1688 % / 0.5105 % ||T1||/||T2|| : 12.0919 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.207018 | | 1 2 | 2 1 | 48 | | 0.765920 | | 1 2 | 3 1 | 49 | | -0.484243 | | 1 2 | 5 1 | 51 | | -0.300658 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.017904 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.022137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.199320 Printed all double excitations greater than 0.016484 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1821 % Double Excitation Contribution (+/-): 0.2140 % / 0.6039 % ||T1||/||T2|| : 11.0121 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.596599 | | 1 2 | 3 1 | 49 | | 0.729703 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.020393 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.023124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9431 Printed all single excitations greater than 0.199180 Printed all double excitations greater than 0.018087 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 58 Start vector guessed from diagonal ... selected element no. 59 Start vector guessed from diagonal ... selected element no. 60 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3795406568 10.3278266364 2 0.4580073561 12.4630141376 3 0.5236243137 14.2485423827 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -458.882024961199647 @@ 3 2 -458.803558261940680 @@ 3 3 -458.737941304298545 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0389 % Double Excitation Contribution : 2.9611 % ||T1||/||T2|| : 5.7246 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.960748 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | 0.057495 | | 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.077181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.197017 Printed all double excitations greater than 0.034416 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3055 % Double Excitation Contribution : 2.6945 % ||T1||/||T2|| : 6.0094 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.890992 | | 1 3 | 3 1 | 60 | | -0.325302 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | -0.048368 | | 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.045679 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.056970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9526 Printed all single excitations greater than 0.197287 Printed all double excitations greater than 0.032830 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2725 % Double Excitation Contribution : 2.7275 % ||T1||/||T2|| : 5.9719 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.384602 | | 1 3 | 3 1 | 60 | | 0.851453 | | 1 3 | 5 1 | 62 | | 0.226254 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.036822 | | 1 1 3 1 | 18 36 1 2 | 75 79 | 7875 | 0.033807 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.050033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.197254 Printed all double excitations greater than 0.033030 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 58 Start vector guessed from diagonal ... selected element no. 59 Start vector guessed from diagonal ... selected element no. 60 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3681983736 10.0191874099 2 0.4289151369 11.6713745840 3 0.5051380704 13.7455061137 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -458.893367244416709 @@ 3 2 -458.832650481118833 @@ 3 3 -458.756427547596559 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1580 % Double Excitation Contribution (+/-): 0.2284 % / 0.6135 % ||T1||/||T2|| : 10.8521 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.942219 | | 1 3 | 3 1 | 60 | | 0.284731 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.027514 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.028996 | | 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.020700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.199156 Printed all double excitations greater than 0.018352 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3207 % Double Excitation Contribution (+/-): 0.1688 % / 0.5105 % ||T1||/||T2|| : 12.0919 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.207018 | | 1 3 | 2 1 | 59 | | 0.765920 | | 1 3 | 3 1 | 60 | | -0.484243 | | 1 3 | 5 1 | 62 | | -0.300658 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.017904 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.022137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.199320 Printed all double excitations greater than 0.016484 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1821 % Double Excitation Contribution (+/-): 0.2140 % / 0.6039 % ||T1||/||T2|| : 11.0121 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.596599 | | 1 3 | 3 1 | 60 | | 0.729703 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.020393 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.023124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9431 Printed all single excitations greater than 0.199180 Printed all double excitations greater than 0.018087 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 19044 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 24 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5264858787 14.3264095270 2 0.5300266880 14.4227598482 3 0.5899907169 16.0544640776 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -458.735079739311345 @@ 4 2 -458.731538930051215 @@ 4 3 -458.671574901143060 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1974 % Double Excitation Contribution : 2.8026 % ||T1||/||T2|| : 5.8891 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 | 46 | | 0.691585 | | 3 2 | 1 1 | 23 | | 0.691586 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.044743 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.050258 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.044743 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.050257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.197177 Printed all double excitations greater than 0.033482 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3380 % Double Excitation Contribution : 2.6620 % ||T1||/||T2|| : 6.0470 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 | 46 | | 0.690126 | | 3 2 | 1 1 | 23 | | -0.690125 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.042021 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.042021 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.042021 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.042021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.197320 Printed all double excitations greater than 0.032631 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6937 % Double Excitation Contribution : 2.3063 % ||T1||/||T2|| : 6.5084 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | -0.690958 | | 3 2 | 2 1 | 24 | | 0.691003 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.007214 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 101 | 0.007214 | | 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | -0.009270 | | 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | 0.008706 | | 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | 0.009269 | | 3 2 1 1 | 5 2 2 2 | 28 25 | 2428 | -0.006358 | | 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | -0.008705 | | 3 2 1 1 | 2 5 2 2 | 25 28 | 2725 | 0.006358 | | 4 2 2 1 | 3 2 1 1 | 49 2 | 149 | -0.008244 | | 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | -0.022748 | | 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | -0.011599 | | 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | 0.010664 | | 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | -0.008322 | | 4 2 2 1 | 3 2 1 2 | 49 25 | 2449 | 0.012005 | | 4 2 2 1 | 4 2 1 2 | 50 25 | 2450 | 0.019403 | | 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | 0.008367 | | 4 2 2 1 | 10 2 1 2 | 56 25 | 2456 | -0.010348 | | 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | -0.013174 | | 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | 0.022748 | | 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | -0.010664 | | 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | -0.019403 | | 1 2 3 1 | 34 2 1 2 | 91 25 | 2491 | 0.010348 | | 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | 0.013173 | | 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | -0.022747 | | 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | 0.019401 | | 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | 0.010663 | | 3 1 1 2 | 2 2 2 1 | 25 48 | 4725 | -0.010348 | | 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | -0.013174 | | 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | 0.008320 | | 3 1 1 2 | 2 14 1 1 | 2 60 | 5902 | 0.008243 | | 3 1 1 2 | 2 14 2 1 | 25 60 | 5925 | -0.012004 | | 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | -0.022747 | | 3 1 1 2 | 2 15 2 1 | 25 61 | 6025 | 0.019400 | | 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | 0.011598 | | 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | -0.008366 | | 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | 0.010663 | | 3 1 1 2 | 2 21 2 1 | 25 67 | 6625 | -0.010347 | | 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | -0.013173 | | 4 1 2 2 | 1 1 1 1 | 47 47 | 4647 | -0.006912 | | 4 1 2 2 | 3 1 1 1 | 49 47 | 4649 | -0.008884 | | 4 1 2 2 | 7 1 1 1 | 53 47 | 4653 | -0.013030 | | 4 1 2 2 | 3 3 1 1 | 49 49 | 4849 | -0.006429 | | 4 1 2 2 | 4 12 1 1 | 50 58 | 5750 | -0.006912 | | 4 1 2 2 | 4 14 1 1 | 50 60 | 5950 | -0.008882 | | 4 1 2 2 | 11 14 1 1 | 57 60 | 5957 | -0.006429 | | 4 1 2 2 | 1 15 1 1 | 47 61 | 6047 | -0.006912 | | 4 1 2 2 | 3 15 1 1 | 49 61 | 6049 | -0.008883 | | 4 1 2 2 | 7 15 1 1 | 53 61 | 6053 | -0.013030 | | 4 1 2 2 | 11 15 1 1 | 57 61 | 6057 | 0.007729 | | 4 1 2 2 | 4 18 1 1 | 50 64 | 6350 | -0.013029 | | 4 1 2 2 | 3 22 1 1 | 49 68 | 6749 | -0.006429 | | 4 1 2 2 | 4 22 1 1 | 50 68 | 6750 | -0.007728 | | 4 1 2 2 | 4 24 1 1 | 50 70 | 6950 | -0.007461 | | 1 1 3 2 | 2 1 1 1 | 59 47 | 4659 | -0.007461 | | 1 1 3 2 | 35 1 1 1 | 92 47 | 4692 | -0.007728 | | 1 1 3 2 | 33 3 1 1 | 90 49 | 4890 | 0.007729 | | 1 1 3 2 | 33 12 1 1 | 90 58 | 5790 | 0.006912 | | 1 1 3 2 | 33 14 1 1 | 90 60 | 5990 | 0.008882 | | 1 1 3 2 | 35 14 1 1 | 92 60 | 5992 | 0.006429 | | 1 1 3 2 | 2 15 1 1 | 59 61 | 6059 | -0.007461 | | 1 1 3 2 | 33 18 1 1 | 90 64 | 6390 | 0.013029 | | 1 1 3 2 | 33 24 1 1 | 90 70 | 6990 | 0.007461 | | 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | -0.011735 | | 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | 0.006919 | | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.006200 | | 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | -0.010533 | | 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | -0.007470 | | 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | 0.012689 | | 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.009384 | | 4 1 1 1 | 7 5 2 2 | 18 48 | 13214 | 0.007661 | | 4 1 1 1 | 9 5 2 2 | 20 48 | 13216 | 0.009110 | | 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | -0.016090 | | 4 1 1 1 | 9 9 1 2 | 9 52 | 13477 | -0.007923 | | 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | 0.011475 | | 4 1 1 1 | 9 10 1 2 | 9 53 | 13545 | -0.009331 | | 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | -0.013042 | | 4 1 1 1 | 2 13 1 2 | 2 56 | 13742 | 0.008117 | | 4 1 1 1 | 4 13 1 2 | 4 56 | 13744 | 0.007187 | | 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | 0.011735 | | 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | -0.006920 | | 3 1 2 1 | 22 23 1 1 | 44 23 | 11540 | 0.011723 | | 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | -0.007171 | | 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | 0.011724 | | 3 1 2 1 | 3 3 1 2 | 25 46 | 13085 | -0.009068 | | 3 1 2 1 | 8 3 1 2 | 30 46 | 13090 | -0.007171 | | 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | -0.013042 | | 3 1 2 1 | 22 13 1 2 | 44 56 | 13784 | -0.007234 | | 2 1 3 1 | 22 23 1 1 | 67 23 | 11563 | -0.011723 | | 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | 0.007171 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.006200 | | 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | -0.011736 | | 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | -0.010271 | | 2 1 3 1 | 8 2 1 2 | 53 45 | 13045 | -0.006329 | | 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | 0.006920 | | 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | 0.021235 | | 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | -0.010711 | | 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.011639 | | 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | 0.013043 | | 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | -0.010577 | | 2 1 3 1 | 6 9 1 2 | 51 52 | 13519 | 0.010050 | | 2 1 3 1 | 9 9 1 2 | 54 52 | 13522 | -0.008250 | | 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | 0.013042 | | 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | -0.011715 | | 4 2 1 2 | 1 5 1 1 | 1 91 | 16121 | 0.009067 | | 4 2 1 2 | 6 5 1 1 | 6 91 | 16126 | -0.007171 | | 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | 0.011714 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.006199 | | 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | -0.011735 | | 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | 0.010270 | | 3 2 2 2 | 7 4 1 1 | 29 90 | 16081 | 0.006329 | | 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | 0.006919 | | 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | -0.012688 | | 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.009383 | | 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | 0.013042 | | 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | 0.016088 | | 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | -0.011473 | | 3 2 2 2 | 8 11 1 1 | 30 97 | 16558 | 0.009330 | | 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | 0.013042 | | 3 2 2 2 | 21 15 1 1 | 43 101 | 16843 | 0.007234 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.006199 | | 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | 0.010531 | | 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | 0.011722 | | 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | -0.021234 | | 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | 0.010710 | | 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.011638 | | 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | -0.013042 | | 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | 0.007469 | | 2 2 3 2 | 17 6 1 1 | 62 92 | 16250 | -0.007661 | | 2 2 3 2 | 19 6 1 1 | 64 92 | 16252 | -0.009110 | | 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | 0.010576 | | 2 2 3 2 | 8 10 1 1 | 53 96 | 16513 | 0.007923 | | 2 2 3 2 | 5 11 1 1 | 50 97 | 16578 | -0.010049 | | 2 2 3 2 | 8 11 1 1 | 53 97 | 16581 | 0.008250 | | 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | -0.013042 | | 2 2 3 2 | 1 14 1 1 | 46 100 | 16778 | -0.008116 | | 2 2 3 2 | 3 14 1 1 | 48 100 | 16780 | -0.007187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.197680 Printed all double excitations greater than 0.006075 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 38020 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 24 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5144681812 13.9993913413 2 0.5312236960 14.4553320931 3 0.5617498793 15.2859917954 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -458.747097436872878 @@ 4 2 -458.730341922039258 @@ 4 3 -458.699815738736277 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2558 % Double Excitation Contribution (+/-): 0.1823 % / 0.5619 % ||T1||/||T2|| : 11.5490 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 | 46 | | 0.691547 | | 3 2 | 1 1 | 23 | | 0.691546 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.019345 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.019345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.199254 Printed all double excitations greater than 0.017253 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1432 % Double Excitation Contribution (+/-): 0.1935 % / 0.6633 % ||T1||/||T2|| : 10.7572 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 | 46 | | -0.697457 | | 3 2 | 1 1 | 23 | | 0.697460 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.024068 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.024068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.199141 Printed all double excitations greater than 0.018512 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4680 % Double Excitation Contribution (+/-): 0.1189 % / 0.4131 % ||T1||/||T2|| : 13.6736 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.688951 | | 3 2 | 2 1 | 24 | | 0.688970 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003662 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | -0.003662 | | 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | 0.004556 | | 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | -0.004255 | | 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | -0.004555 | | 3 2 1 1 | 5 2 2 2 | 28 25 | (-) 2428 | 0.003020 | | 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | 0.004254 | | 3 2 1 1 | 2 5 2 2 | 25 28 | (-) 2725 | -0.003020 | | 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | -0.002969 | | 4 2 2 1 | 3 2 1 1 | 49 2 | (-) 149 | 0.004329 | | 4 2 2 1 | 4 2 1 1 | 50 2 | (-) 150 | 0.006154 | | 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | 0.002976 | | 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | -0.003975 | | 4 2 2 1 | 4 2 1 2 | 50 25 | (-) 2450 | -0.005183 | | 4 2 2 1 | 7 2 1 2 | 53 25 | (-) 2453 | 0.003363 | | 4 2 2 1 | 11 2 1 2 | 57 25 | (-) 2457 | -0.003491 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | 0.004155 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | -0.010569 | | 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | 0.005110 | | 1 2 3 1 | 2 2 1 2 | 59 25 | (-) 2459 | 0.003227 | | 1 2 3 1 | 33 2 1 2 | 90 25 | (+) 2490 | -0.004194 | | 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | 0.008202 | | 1 2 3 1 | 34 2 1 2 | 91 25 | (-) 2491 | -0.004856 | | 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | -0.005778 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | 0.004155 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | 0.010568 | | 3 1 1 2 | 2 1 2 1 | 25 47 | (+) 4625 | -0.004194 | | 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | -0.008202 | | 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | -0.005110 | | 3 1 1 2 | 2 2 2 1 | 25 48 | (-) 4725 | 0.004856 | | 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | 0.005778 | | 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | 0.002969 | | 3 1 1 2 | 2 14 1 1 | 2 60 | (-) 5902 | -0.004329 | | 3 1 1 2 | 2 15 1 1 | 2 61 | (-) 6002 | 0.006154 | | 3 1 1 2 | 2 15 2 1 | 25 61 | (-) 6025 | -0.005182 | | 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | -0.002976 | | 3 1 1 2 | 2 18 2 1 | 25 64 | (-) 6325 | -0.003363 | | 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | -0.003975 | | 3 1 1 2 | 2 22 2 1 | 25 68 | (-) 6725 | -0.003490 | | 3 1 1 2 | 2 24 2 1 | 25 70 | (-) 6925 | -0.003227 | | 4 1 2 2 | 7 1 1 1 | 53 47 | (-) 4653 | -0.003260 | | 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | 0.004937 | | 4 1 2 2 | 4 3 1 1 | 50 49 | (-) 4850 | 0.004712 | | 4 1 2 2 | 4 12 1 1 | 50 58 | (-) 5750 | -0.003729 | | 4 1 2 2 | 4 14 1 1 | 50 60 | (-) 5950 | -0.004696 | | 4 1 2 2 | 11 14 1 1 | 57 60 | (-) 5957 | -0.003123 | | 4 1 2 2 | 1 15 1 1 | 47 61 | (+) 6047 | -0.004512 | | 4 1 2 2 | 1 15 1 1 | 47 61 | (-) 6047 | -0.003729 | | 4 1 2 2 | 3 15 1 1 | 49 61 | (+) 6049 | -0.004808 | | 4 1 2 2 | 3 15 1 1 | 49 61 | (-) 6049 | -0.004697 | | 4 1 2 2 | 7 15 1 1 | 53 61 | (-) 6053 | -0.006271 | | 4 1 2 2 | 11 15 1 1 | 57 61 | (-) 6057 | 0.003752 | | 4 1 2 2 | 4 18 1 1 | 50 64 | (+) 6350 | 0.006385 | | 4 1 2 2 | 4 18 1 1 | 50 64 | (-) 6350 | -0.006271 | | 4 1 2 2 | 3 22 1 1 | 49 68 | (+) 6749 | 0.004653 | | 4 1 2 2 | 3 22 1 1 | 49 68 | (-) 6749 | -0.003123 | | 4 1 2 2 | 4 22 1 1 | 50 68 | (-) 6750 | -0.003752 | | 4 1 2 2 | 5 22 1 1 | 51 68 | (+) 6751 | 0.004003 | | 4 1 2 2 | 4 24 1 1 | 50 70 | (+) 6950 | 0.003155 | | 4 1 2 2 | 4 24 1 1 | 50 70 | (-) 6950 | -0.003719 | | 1 1 3 2 | 35 1 1 1 | 92 47 | (-) 4692 | 0.003527 | | 1 1 3 2 | 33 3 1 1 | 90 49 | (-) 4890 | -0.003528 | | 1 1 3 2 | 2 15 1 1 | 59 61 | (-) 6059 | -0.003719 | | 1 1 3 2 | 35 15 1 1 | 92 61 | (-) 6092 | 0.004712 | | 1 1 3 2 | 33 18 1 1 | 90 64 | (-) 6390 | 0.003260 | | 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | 0.004936 | | 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | -0.003364 | | 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | 0.005005 | | 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | -0.004686 | | 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | -0.006064 | | 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | 0.004110 | | 4 1 1 1 | 10 4 2 2 | 21 47 | (+) 13149 | -0.003596 | | 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | 0.004547 | | 4 1 1 1 | 7 5 2 2 | 18 48 | (+) 13214 | 0.003224 | | 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | -0.003617 | | 4 1 1 1 | 9 5 2 2 | 20 48 | (-) 13216 | -0.004361 | | 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | 0.006270 | | 4 1 1 1 | 3 8 2 2 | 14 51 | (+) 13414 | 0.002983 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (+) 13477 | -0.003239 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | 0.003782 | | 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | -0.005624 | | 4 1 1 1 | 9 10 1 2 | 9 53 | (-) 13545 | 0.004581 | | 4 1 1 1 | 2 13 1 2 | 2 56 | (+) 13742 | 0.003114 | | 4 1 1 1 | 2 13 1 2 | 2 56 | (-) 13742 | -0.003937 | | 4 1 1 1 | 4 13 1 2 | 4 56 | (-) 13744 | -0.003480 | | 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | -0.005582 | | 3 1 2 1 | 4 2 1 2 | 26 45 | (+) 13018 | -0.003630 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | -0.003400 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | -0.005714 | | 3 1 2 1 | 3 3 1 2 | 25 46 | (-) 13085 | 0.004416 | | 3 1 2 1 | 7 3 1 2 | 29 46 | (-) 13089 | 0.002990 | | 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | 0.003507 | | 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.006403 | | 3 1 2 1 | 2 4 1 2 | 24 47 | (+) 13152 | 0.003408 | | 3 1 2 1 | 22 13 1 2 | 44 56 | (-) 13784 | 0.003346 | | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.003642 | | 2 1 3 1 | 2 2 1 2 | 47 45 | (+) 13039 | 0.003045 | | 2 1 3 1 | 3 2 1 2 | 48 45 | (+) 13040 | 0.005205 | | 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | 0.005760 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | 0.005017 | | 2 1 3 1 | 8 2 1 2 | 53 45 | (-) 13045 | 0.003092 | | 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | -0.003413 | | 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | -0.010601 | | 2 1 3 1 | 20 3 1 2 | 65 46 | (-) 13125 | 0.003807 | | 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | 0.005350 | | 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.004372 | | 2 1 3 1 | 15 5 1 2 | 60 48 | (-) 13256 | 0.004869 | | 2 1 3 1 | 6 9 1 2 | 51 52 | (-) 13519 | -0.003995 | | 2 1 3 1 | 9 9 1 2 | 54 52 | (-) 13522 | 0.003307 | | 2 1 3 1 | 22 13 1 2 | 67 56 | (-) 13807 | 0.004489 | | 4 2 1 2 | 1 5 1 1 | 1 91 | (-) 16121 | 0.004416 | | 4 2 1 2 | 5 5 1 1 | 5 91 | (-) 16125 | -0.002990 | | 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | -0.003507 | | 4 2 1 2 | 9 15 2 1 | 20 101 | (+) 16820 | -0.003408 | | 4 2 1 2 | 9 15 2 1 | 20 101 | (-) 16820 | 0.004488 | | 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | -0.003365 | | 3 2 2 2 | 1 4 1 1 | 23 90 | (+) 16075 | 0.003045 | | 3 2 2 2 | 2 4 1 1 | 24 90 | (+) 16076 | -0.005205 | | 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | -0.005760 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | 0.005017 | | 3 2 2 2 | 7 4 1 1 | 29 90 | (-) 16081 | 0.003092 | | 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | 0.003412 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | 0.005581 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | -0.006063 | | 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | 0.004547 | | 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.006402 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | -0.004110 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | 0.006270 | | 3 2 2 2 | 10 9 1 1 | 32 95 | (+) 16424 | 0.003596 | | 3 2 2 2 | 5 11 1 1 | 27 97 | (+) 16555 | 0.003630 | | 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | -0.005624 | | 3 2 2 2 | 8 11 1 1 | 30 97 | (+) 16558 | -0.002983 | | 3 2 2 2 | 8 11 1 1 | 30 97 | (-) 16558 | 0.004581 | | 3 2 2 2 | 21 15 1 1 | 43 101 | (-) 16843 | 0.003346 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.003643 | | 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | 0.005005 | | 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | -0.004685 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | 0.003400 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | 0.005713 | | 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | -0.010599 | | 2 2 3 2 | 19 5 1 1 | 64 91 | (-) 16184 | 0.003807 | | 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | 0.005350 | | 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.004372 | | 2 2 3 2 | 17 6 1 1 | 62 92 | (+) 16250 | 0.003224 | | 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | -0.003617 | | 2 2 3 2 | 19 6 1 1 | 64 92 | (-) 16252 | -0.004361 | | 2 2 3 2 | 14 7 1 1 | 59 93 | (-) 16315 | 0.004869 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (+) 16513 | -0.003239 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | 0.003782 | | 2 2 3 2 | 5 11 1 1 | 50 97 | (-) 16578 | -0.003995 | | 2 2 3 2 | 8 11 1 1 | 53 97 | (-) 16581 | 0.003307 | | 2 2 3 2 | 1 14 1 1 | 46 100 | (+) 16778 | 0.003114 | | 2 2 3 2 | 1 14 1 1 | 46 100 | (-) 16778 | -0.003937 | | 2 2 3 2 | 3 14 1 1 | 48 100 | (-) 16780 | -0.003480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.199467 Printed all double excitations greater than 0.002918 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 132 Number of t2 amplitudes : 21224 Total number of amplitudes in ccsd : 21356 Iter. 1: Coupled cluster RSTAR energy : -459.2615656180315682 Iter. 1: Coupled cluster CCSD energy : -459.2754196022384576 Iter. 2: Coupled cluster CCSD energy : -459.2794552065458333 Iter. 3: Coupled cluster CCSD energy : -459.2794535076073430 Iter. 4: Coupled cluster CCSD energy : -459.2794368186885094 Iter. 5: Coupled cluster CCSD energy : -459.2794358350360540 Iter. 6: Coupled cluster CCSD energy : -459.2794357538561485 Iter. 7: Coupled cluster CCSD energy : -459.2794361774660956 Iter. 8: Coupled cluster CCSD energy : -459.2794361607933524 Iter. 9: Coupled cluster CCSD energy : -459.2794361568072077 CCSD energy converged to within 0.10D-07 is -459.279436156807 Final 2-norm of the CC vector function: 3.32279239D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.0351469041 Total RSTAR energy: -459.2615656180 Total CCSD energy: -459.2794361568 +--------------------------------------------+ ! 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: 21356 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 0.5235156452 14.2455853622 2 0.5630749745 15.3220494698 3 0.5689645099 15.4823118812 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -458.755920511580655 @@ 1 2 -458.716361182318792 @@ 1 3 -458.710471646889289 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7998 % Double Excitation Contribution : 3.2002 % ||T1||/||T2|| : 5.4998 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.689862 | | 3 3 | 1 1 | 110 | | -0.689862 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.053738 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.053738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.196774 Printed all double excitations greater than 0.035778 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7271 % Double Excitation Contribution : 5.2729 % ||T1||/||T2|| : 4.2385 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.829540 | | 2 2 | 1 1 | 87 | | -0.295190 | | 3 3 | 1 1 | 110 | | -0.295190 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.050446 | | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | 0.055247 | | 2 1 2 1 | 2 1 1 2 | 88 44 | 3872 | 0.049911 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.055247 | | 3 1 3 1 | 2 1 1 2 | 111 44 | 6149 | 0.049911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9360 Printed all single excitations greater than 0.194656 Printed all double excitations greater than 0.045926 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0016 % Double Excitation Contribution : 4.9984 % ||T1||/||T2|| : 4.3596 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.453068 | | 1 1 | 2 2 | 45 | | 0.257611 | | 2 2 | 1 1 | 87 | | 0.574844 | | 3 3 | 1 1 | 110 | | 0.574844 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.044937 | | 3 2 3 2 | 1 1 1 1 | 110 87 | 6082 | 0.064969 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.044937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.194937 Printed all double excitations greater than 0.044714 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 42580 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 0.4920020221 13.3880560564 2 0.5125013166 13.9458702353 3 0.5251729769 14.2906836498 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -458.787434134671173 @@ 1 2 -458.766934840165277 @@ 1 3 -458.754263179954137 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2818 % Double Excitation Contribution (+/-): 0.2723 % / 0.4459 % ||T1||/||T2|| : 11.7575 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.662865 | | 3 3 | 1 1 | 110 | | 0.662865 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.031770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9380 Printed all single excitations greater than 0.199281 Printed all double excitations greater than 0.016949 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0584 % Double Excitation Contribution (+/-): 0.1698 % / 0.7718 % ||T1||/||T2|| : 10.2568 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | -0.689733 | | 3 3 | 1 1 | 110 | | 0.689733 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | -0.039879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.199056 Printed all double excitations greater than 0.019407 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2627 % Double Excitation Contribution (+/-): 0.1669 % / 0.5704 % ||T1||/||T2|| : 11.6033 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | -0.200284 | | 1 1 | 3 2 | 46 | | -0.200095 | | 2 2 | 2 1 | 88 | | 0.647501 | | 3 3 | 2 1 | 111 | | 0.647501 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | 0.004764 | | 1 1 1 1 | 8 1 2 2 | 51 44 | (-) 1319 | -0.003745 | | 1 1 1 1 | 3 2 2 2 | 46 45 | (-) 1080 | -0.003670 | | 2 1 2 1 | 2 1 1 1 | 88 1 | (+) 3829 | 0.003465 | | 2 1 2 1 | 5 1 1 1 | 91 1 | (-) 4096 | -0.004575 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | 0.004546 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | 0.004902 | | 2 1 2 1 | 5 3 1 1 | 91 3 | (-) 4098 | -0.004486 | | 2 1 2 1 | 2 4 1 1 | 88 4 | (+) 3832 | 0.004279 | | 2 1 2 1 | 2 5 1 1 | 88 5 | (-) 3833 | 0.006934 | | 2 1 2 1 | 2 9 1 1 | 88 9 | (-) 3837 | 0.003837 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | -0.007077 | | 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | -0.006135 | | 2 1 2 1 | 4 1 1 2 | 90 44 | (-) 4049 | 0.004935 | | 2 1 2 1 | 2 2 1 2 | 88 45 | (-) 3873 | 0.008480 | | 2 1 2 1 | 1 3 1 2 | 87 46 | (-) 3787 | -0.003954 | | 2 1 2 1 | 2 3 1 2 | 88 46 | (-) 3874 | -0.006522 | | 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | 0.003828 | | 2 1 2 1 | 3 3 1 2 | 89 46 | (-) 3962 | -0.004539 | | 2 1 2 1 | 5 3 1 2 | 91 46 | (-) 4141 | 0.004350 | | 2 1 2 1 | 7 3 1 2 | 93 46 | (+) 4324 | 0.003522 | | 2 1 2 1 | 7 3 1 2 | 93 46 | (-) 4324 | -0.005313 | | 2 1 2 1 | 2 5 1 2 | 88 48 | (-) 3876 | -0.003792 | | 2 1 2 1 | 3 5 1 2 | 89 48 | (+) 3964 | 0.003517 | | 2 1 2 1 | 3 5 1 2 | 89 48 | (-) 3964 | -0.004878 | | 2 1 2 1 | 7 5 1 2 | 93 48 | (-) 4326 | -0.003969 | | 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | 0.005296 | | 3 1 3 1 | 2 1 1 1 | 111 1 | (+) 6106 | 0.003465 | | 3 1 3 1 | 5 1 1 1 | 114 1 | (-) 6442 | -0.004575 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | 0.004546 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | 0.004902 | | 3 1 3 1 | 5 3 1 1 | 114 3 | (-) 6444 | -0.004486 | | 3 1 3 1 | 2 4 1 1 | 111 4 | (+) 6109 | -0.004279 | | 3 1 3 1 | 2 5 1 1 | 111 5 | (-) 6110 | 0.006934 | | 3 1 3 1 | 2 9 1 1 | 111 9 | (-) 6114 | 0.003837 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.007077 | | 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | -0.006135 | | 3 1 3 1 | 4 1 1 2 | 113 44 | (-) 6372 | 0.004935 | | 3 1 3 1 | 2 2 1 2 | 111 45 | (-) 6150 | 0.008480 | | 3 1 3 1 | 1 3 1 2 | 110 46 | (-) 6041 | -0.003954 | | 3 1 3 1 | 2 3 1 2 | 111 46 | (-) 6151 | -0.006522 | | 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | 0.003828 | | 3 1 3 1 | 3 3 1 2 | 112 46 | (-) 6262 | -0.004539 | | 3 1 3 1 | 5 3 1 2 | 114 46 | (-) 6487 | 0.004350 | | 3 1 3 1 | 7 3 1 2 | 116 46 | (+) 6716 | 0.003522 | | 3 1 3 1 | 7 3 1 2 | 116 46 | (-) 6716 | -0.005313 | | 3 1 3 1 | 2 5 1 2 | 111 48 | (-) 6153 | -0.003792 | | 3 1 3 1 | 3 5 1 2 | 112 48 | (+) 6264 | 0.003517 | | 3 1 3 1 | 3 5 1 2 | 112 48 | (-) 6264 | -0.004878 | | 3 1 3 1 | 7 5 1 2 | 116 48 | (-) 6718 | -0.003969 | | 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | 0.005296 | | 2 2 2 2 | 2 1 1 1 | 88 87 | (-) 3915 | -0.012538 | | 2 2 2 2 | 4 2 1 1 | 90 88 | (-) 4093 | -0.005854 | | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.008389 | | 3 2 3 2 | 2 1 1 1 | 111 87 | (+) 6192 | 0.005579 | | 3 2 3 2 | 2 1 1 1 | 111 87 | (-) 6192 | -0.007957 | | 3 2 3 2 | 5 1 1 1 | 114 87 | (+) 6528 | 0.004512 | | 3 2 3 2 | 1 2 1 1 | 110 88 | (+) 6083 | 0.005579 | | 3 2 3 2 | 1 2 1 1 | 110 88 | (-) 6083 | 0.007957 | | 3 2 3 2 | 3 2 1 1 | 112 88 | (+) 6304 | -0.007176 | | 3 2 3 2 | 4 2 1 1 | 113 88 | (+) 6416 | -0.003509 | | 3 2 3 2 | 4 2 1 1 | 113 88 | (-) 6416 | -0.004060 | | 3 2 3 2 | 7 2 1 1 | 116 88 | (+) 6758 | -0.004731 | | 3 2 3 2 | 2 3 1 1 | 111 89 | (+) 6194 | -0.007176 | | 3 2 3 2 | 2 4 1 1 | 111 90 | (+) 6195 | -0.003509 | | 3 2 3 2 | 2 4 1 1 | 111 90 | (-) 6195 | 0.004060 | | 3 2 3 2 | 5 4 1 1 | 114 90 | (+) 6531 | -0.003742 | | 3 2 3 2 | 1 5 1 1 | 110 91 | (+) 6086 | 0.004512 | | 3 2 3 2 | 4 5 1 1 | 113 91 | (+) 6419 | -0.003742 | | 3 2 3 2 | 2 7 1 1 | 111 93 | (+) 6198 | -0.004731 | | 3 3 3 3 | 2 1 1 1 | 111 110 | (-) 6215 | -0.012538 | | 3 3 3 3 | 4 2 1 1 | 113 111 | (-) 6439 | -0.005854 | | 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 8780 | -0.003649 | | 2 2 1 1 | 2 2 2 1 | 25 2 | (-) 9080 | -0.003703 | | 2 2 1 1 | 5 2 2 1 | 28 2 | (-) 9158 | 0.005317 | | 1 2 2 1 | 2 2 1 1 | 48 2 | (-) 9908 | 0.003948 | | 1 2 2 1 | 3 2 1 1 | 49 2 | (-) 9956 | -0.005535 | | 1 2 2 1 | 4 2 1 1 | 50 2 | (-) 10005 | -0.012510 | | 1 2 2 1 | 5 2 1 1 | 51 2 | (-) 10055 | -0.003936 | | 1 2 2 1 | 10 2 1 1 | 56 2 | (-) 10320 | 0.006435 | | 1 2 2 1 | 4 2 1 2 | 50 25 | (-) 10028 | 0.010267 | | 1 2 2 1 | 7 2 1 2 | 53 25 | (-) 10181 | -0.003904 | | 1 2 2 1 | 10 2 1 2 | 56 25 | (-) 10343 | -0.006418 | | 1 2 2 1 | 11 2 1 2 | 57 25 | (-) 10399 | -0.007651 | | 1 2 2 1 | 13 2 1 2 | 59 25 | (-) 10514 | -0.004006 | | 4 2 3 1 | 1 2 1 1 | 90 2 | (+) 12785 | 0.004279 | | 4 2 3 1 | 1 2 1 1 | 90 2 | (-) 12785 | 0.012510 | | 4 2 3 1 | 2 2 1 1 | 91 2 | (-) 12875 | -0.006435 | | 4 2 3 1 | 1 2 1 2 | 90 25 | (-) 12808 | -0.010267 | | 4 2 3 1 | 2 2 1 2 | 91 25 | (-) 12898 | 0.006418 | | 4 2 3 1 | 3 2 1 2 | 92 25 | (-) 12989 | 0.007651 | | 1 1 2 2 | 11 4 1 1 | 57 50 | (-) 10424 | -0.003675 | | 4 1 3 2 | 2 4 1 1 | 91 50 | (+) 12923 | -0.003774 | | 4 1 3 2 | 3 4 1 1 | 92 50 | (+) 13014 | -0.010167 | | 4 1 3 2 | 1 10 1 1 | 90 56 | (+) 12839 | -0.003774 | | 4 1 3 2 | 1 11 1 1 | 90 57 | (+) 12840 | -0.010167 | | 4 4 3 3 | 3 1 1 1 | 92 90 | (-) 13054 | -0.003675 | | 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 13830 | -0.003649 | | 3 3 1 1 | 2 2 2 1 | 25 2 | (-) 14130 | -0.003703 | | 3 3 1 1 | 5 2 2 1 | 28 2 | (-) 14208 | 0.005317 | | 4 3 2 1 | 1 2 1 1 | 47 2 | (+) 14911 | 0.004279 | | 4 3 2 1 | 1 2 1 1 | 47 2 | (-) 14911 | 0.012510 | | 4 3 2 1 | 2 2 1 1 | 48 2 | (-) 14958 | -0.006435 | | 4 3 2 1 | 1 2 1 2 | 47 25 | (-) 14934 | -0.010267 | | 4 3 2 1 | 2 2 1 2 | 48 25 | (-) 14981 | 0.006418 | | 4 3 2 1 | 3 2 1 2 | 49 25 | (-) 15029 | 0.007651 | | 1 3 3 1 | 2 2 1 1 | 59 2 | (-) 15541 | 0.003948 | | 1 3 3 1 | 3 2 1 1 | 60 2 | (-) 15600 | -0.005535 | | 1 3 3 1 | 4 2 1 1 | 61 2 | (-) 15660 | 0.012510 | | 1 3 3 1 | 5 2 1 1 | 62 2 | (-) 15721 | -0.003936 | | 1 3 3 1 | 10 2 1 1 | 67 2 | (-) 16041 | -0.006435 | | 1 3 3 1 | 4 2 1 2 | 61 25 | (-) 15683 | -0.010267 | | 1 3 3 1 | 7 2 1 2 | 64 25 | (-) 15869 | -0.003904 | | 1 3 3 1 | 10 2 1 2 | 67 25 | (-) 16064 | 0.006418 | | 1 3 3 1 | 11 2 1 2 | 68 25 | (-) 16131 | 0.007651 | | 1 3 3 1 | 13 2 1 2 | 70 25 | (-) 16268 | -0.004006 | | 4 4 2 2 | 3 1 1 1 | 49 47 | (-) 15051 | -0.003675 | | 1 1 3 3 | 11 4 1 1 | 68 61 | (-) 16167 | -0.003675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.199261 Printed all double excitations greater than 0.003435 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 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 0.3785648724 10.3012741907 2 0.4552460747 12.3878758474 3 0.5202446649 14.1565774602 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -458.900871284426557 @@ 2 2 -458.824190082154701 @@ 2 3 -458.759191491892238 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3013 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3183 % Double Excitation Contribution : 3.6817 % ||T1||/||T2|| : 5.1148 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.954856 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.081928 | | 1 1 2 1 | 16 19 1 2 | 62 62 | 6162 | -0.039950 | | 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | 0.057302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.196284 Printed all double excitations greater than 0.038375 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3365 % Double Excitation Contribution : 3.6635 % ||T1||/||T2|| : 5.1280 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.880030 | | 1 2 | 3 1 | 49 | | -0.332427 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.045830 | | 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | -0.052042 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.061914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9453 Printed all single excitations greater than 0.196302 Printed all double excitations greater than 0.038280 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1991 % Double Excitation Contribution : 3.8009 % ||T1||/||T2|| : 5.0309 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.394801 | | 1 2 | 3 1 | 49 | | 0.837932 | | 1 2 | 5 1 | 51 | | 0.228497 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.057795 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.039706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.196162 Printed all double excitations greater than 0.038992 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 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 0.3670372508 9.9875916497 2 0.4267428952 11.6122648789 3 0.5028756131 13.6839415167 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -458.912398906049589 @@ 2 2 -458.852693261653542 @@ 2 3 -458.776560543749156 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9948 % Double Excitation Contribution (+/-): 0.2163 % / 0.7889 % ||T1||/||T2|| : 9.9239 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.938027 | | 1 2 | 3 1 | 49 | | 0.293939 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.031234 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.028469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198992 Printed all double excitations greater than 0.020052 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1208 % Double Excitation Contribution (+/-): 0.1659 % / 0.7133 % ||T1||/||T2|| : 10.6179 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.216079 | | 1 2 | 2 1 | 48 | | 0.760761 | | 1 2 | 3 1 | 49 | | -0.483778 | | 1 2 | 5 1 | 51 | | -0.305637 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.024635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.199119 Printed all double excitations greater than 0.018753 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9702 % Double Excitation Contribution (+/-): 0.2072 % / 0.8226 % ||T1||/||T2|| : 9.8036 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.599187 | | 1 2 | 3 1 | 49 | | 0.724258 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.021469 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.025014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9406 Printed all single excitations greater than 0.198968 Printed all double excitations greater than 0.020295 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 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 0.3785648724 10.3012741908 2 0.4552460747 12.3878758475 3 0.5202446649 14.1565774602 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -458.900871284425818 @@ 3 2 -458.824190082152427 @@ 3 3 -458.759191491892523 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3013 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3183 % Double Excitation Contribution : 3.6817 % ||T1||/||T2|| : 5.1148 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.954856 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | 0.057302 | | 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.081928 | | 3 1 1 1 | 14 34 2 2 | 37 77 | 7637 | -0.039950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.196284 Printed all double excitations greater than 0.038375 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3365 % Double Excitation Contribution : 3.6635 % ||T1||/||T2|| : 5.1280 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.880030 | | 1 3 | 3 1 | 60 | | -0.332427 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | -0.052042 | | 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.045830 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.061914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9453 Printed all single excitations greater than 0.196302 Printed all double excitations greater than 0.038280 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1991 % Double Excitation Contribution : 3.8009 % ||T1||/||T2|| : 5.0309 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.394801 | | 1 3 | 3 1 | 60 | | 0.837932 | | 1 3 | 5 1 | 62 | | 0.228497 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.039706 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.057795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.196162 Printed all double excitations greater than 0.038992 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 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 0.3670372508 9.9875916498 2 0.4267428952 11.6122648789 3 0.5028756131 13.6839415168 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -458.912398906048963 @@ 3 2 -458.852693261653030 @@ 3 3 -458.776560543747962 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9948 % Double Excitation Contribution (+/-): 0.2163 % / 0.7889 % ||T1||/||T2|| : 9.9239 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.938027 | | 1 3 | 3 1 | 60 | | 0.293939 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.028469 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.031234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198992 Printed all double excitations greater than 0.020052 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1208 % Double Excitation Contribution (+/-): 0.1659 % / 0.7133 % ||T1||/||T2|| : 10.6179 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.216079 | | 1 3 | 2 1 | 59 | | 0.760761 | | 1 3 | 3 1 | 60 | | -0.483778 | | 1 3 | 5 1 | 62 | | -0.305637 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.024635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.199119 Printed all double excitations greater than 0.018753 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9702 % Double Excitation Contribution (+/-): 0.2072 % / 0.8226 % ||T1||/||T2|| : 9.8036 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.599187 | | 1 3 | 3 1 | 60 | | 0.724258 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.021469 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.025014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9406 Printed all single excitations greater than 0.198968 Printed all double excitations greater than 0.020295 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 19044 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 0.5235160925 14.2455975337 2 0.5271044219 14.3432409426 3 0.5839046688 15.8888542853 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -458.755920064286784 @@ 4 2 -458.752331734926543 @@ 4 3 -458.695531487985647 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1665 % Double Excitation Contribution : 3.8335 % ||T1||/||T2|| : 5.0085 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 | 46 | | 0.687601 | | 3 2 | 1 1 | 23 | | 0.687601 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.049044 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.058078 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.049044 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.058078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.196129 Printed all double excitations greater than 0.039159 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3706 % Double Excitation Contribution : 3.6294 % ||T1||/||T2|| : 5.1529 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 | 46 | | 0.685803 | | 3 2 | 1 1 | 23 | | -0.685803 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.046060 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.046060 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.046060 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.046060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.196337 Printed all double excitations greater than 0.038102 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3601 % Double Excitation Contribution : 3.6399 % ||T1||/||T2|| : 5.1452 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | -0.685482 | | 3 2 | 2 1 | 24 | | 0.685522 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | -0.008545 | | 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | 0.010034 | | 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | 0.008544 | | 3 2 1 1 | 5 2 2 2 | 28 25 | 2428 | -0.007760 | | 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | -0.010034 | | 3 2 1 1 | 2 5 2 2 | 25 28 | 2725 | 0.007759 | | 4 2 2 1 | 3 2 1 1 | 49 2 | 149 | -0.009961 | | 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | -0.027371 | | 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | -0.015216 | | 4 2 2 1 | 9 2 1 1 | 55 2 | 155 | -0.008163 | | 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | 0.014131 | | 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | -0.011425 | | 4 2 2 1 | 3 2 1 2 | 49 25 | 2449 | 0.015872 | | 4 2 2 1 | 4 2 1 2 | 50 25 | 2450 | 0.026297 | | 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | 0.012991 | | 4 2 2 1 | 10 2 1 2 | 56 25 | 2456 | -0.013907 | | 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | -0.015615 | | 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | 0.027371 | | 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | -0.014131 | | 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | -0.026296 | | 1 2 3 1 | 34 2 1 2 | 91 25 | 2491 | 0.013907 | | 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | 0.015614 | | 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | -0.027370 | | 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | 0.026296 | | 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | 0.014130 | | 3 1 1 2 | 2 2 2 1 | 25 48 | 4725 | -0.013906 | | 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | -0.015614 | | 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | 0.011424 | | 3 1 1 2 | 2 14 1 1 | 2 60 | 5902 | 0.009961 | | 3 1 1 2 | 2 14 2 1 | 25 60 | 5925 | -0.015871 | | 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | -0.027370 | | 3 1 1 2 | 2 15 2 1 | 25 61 | 6025 | 0.026295 | | 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | 0.015215 | | 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | -0.012991 | | 3 1 1 2 | 2 20 1 1 | 2 66 | 6502 | 0.008163 | | 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | 0.014130 | | 3 1 1 2 | 2 21 2 1 | 25 67 | 6625 | -0.013906 | | 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | -0.015614 | | 4 1 2 2 | 1 1 1 1 | 47 47 | 4647 | -0.009349 | | 4 1 2 2 | 3 1 1 1 | 49 47 | 4649 | -0.013115 | | 4 1 2 2 | 7 1 1 1 | 53 47 | 4653 | -0.015240 | | 4 1 2 2 | 4 12 1 1 | 50 58 | 5750 | -0.009349 | | 4 1 2 2 | 4 14 1 1 | 50 60 | 5950 | -0.013114 | | 4 1 2 2 | 1 15 1 1 | 47 61 | 6047 | -0.009349 | | 4 1 2 2 | 3 15 1 1 | 49 61 | 6049 | -0.013115 | | 4 1 2 2 | 7 15 1 1 | 53 61 | 6053 | -0.015240 | | 4 1 2 2 | 11 15 1 1 | 57 61 | 6057 | 0.007792 | | 4 1 2 2 | 4 18 1 1 | 50 64 | 6350 | -0.015240 | | 4 1 2 2 | 4 22 1 1 | 50 68 | 6750 | -0.007791 | | 4 1 2 2 | 4 24 1 1 | 50 70 | 6950 | -0.008860 | | 1 1 3 2 | 2 1 1 1 | 59 47 | 4659 | -0.008861 | | 1 1 3 2 | 35 1 1 1 | 92 47 | 4692 | -0.007791 | | 1 1 3 2 | 33 3 1 1 | 90 49 | 4890 | 0.007792 | | 1 1 3 2 | 33 12 1 1 | 90 58 | 5790 | 0.009349 | | 1 1 3 2 | 33 14 1 1 | 90 60 | 5990 | 0.013114 | | 1 1 3 2 | 2 15 1 1 | 59 61 | 6059 | -0.008861 | | 1 1 3 2 | 33 18 1 1 | 90 64 | 6390 | 0.015239 | | 1 1 3 2 | 33 24 1 1 | 90 70 | 6990 | 0.008860 | | 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | -0.017136 | | 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | 0.010420 | | 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | -0.013779 | | 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | -0.011256 | | 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | 0.013548 | | 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.009429 | | 4 1 1 1 | 7 5 2 2 | 18 48 | 13214 | 0.007895 | | 4 1 1 1 | 9 5 2 2 | 20 48 | 13216 | 0.010115 | | 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | -0.018324 | | 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | 0.011703 | | 4 1 1 1 | 9 10 1 2 | 9 53 | 13545 | -0.009719 | | 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | -0.018345 | | 4 1 1 1 | 2 13 1 2 | 2 56 | 13742 | 0.008740 | | 4 1 1 1 | 4 13 1 2 | 4 56 | 13744 | 0.007900 | | 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | 0.017137 | | 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | -0.010421 | | 3 1 2 1 | 22 23 1 1 | 44 23 | 11540 | 0.019763 | | 3 1 2 1 | 18 25 1 1 | 40 25 | 11672 | -0.009983 | | 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | -0.008867 | | 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | 0.019764 | | 3 1 2 1 | 2 3 1 2 | 24 46 | 13084 | 0.010834 | | 3 1 2 1 | 3 3 1 2 | 25 46 | 13085 | -0.011218 | | 3 1 2 1 | 7 3 1 2 | 29 46 | 13089 | -0.009984 | | 3 1 2 1 | 8 3 1 2 | 30 46 | 13090 | -0.008868 | | 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | -0.018345 | | 2 1 3 1 | 22 23 1 1 | 67 23 | 11563 | -0.019764 | | 2 1 3 1 | 18 25 1 1 | 63 25 | 11695 | 0.009983 | | 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | 0.008867 | | 2 1 3 1 | 23 1 1 2 | 68 44 | 12992 | -0.010324 | | 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | -0.017137 | | 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | -0.013832 | | 2 1 3 1 | 8 2 1 2 | 53 45 | 13045 | -0.008347 | | 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | 0.010421 | | 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | 0.029262 | | 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | -0.015005 | | 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.014351 | | 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | 0.018345 | | 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | -0.010131 | | 2 1 3 1 | 6 9 1 2 | 51 52 | 13519 | 0.008246 | | 2 1 3 1 | 9 9 1 2 | 54 52 | 13522 | -0.008347 | | 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | 0.018345 | | 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | -0.013251 | | 4 2 1 2 | 1 5 1 1 | 1 91 | 16121 | 0.011217 | | 4 2 1 2 | 5 5 1 1 | 5 91 | 16125 | -0.009983 | | 4 2 1 2 | 6 5 1 1 | 6 91 | 16126 | -0.008867 | | 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | 0.013250 | | 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | -0.017136 | | 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | 0.013831 | | 3 2 2 2 | 7 4 1 1 | 29 90 | 16081 | 0.008347 | | 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | 0.010420 | | 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | -0.013548 | | 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.009429 | | 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | 0.018345 | | 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | 0.018323 | | 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | -0.011702 | | 3 2 2 2 | 8 11 1 1 | 30 97 | 16558 | 0.009718 | | 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | 0.018345 | | 2 2 3 2 | 22 3 1 1 | 67 89 | 16051 | 0.010324 | | 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | 0.013778 | | 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | 0.019763 | | 2 2 3 2 | 23 4 1 1 | 68 90 | 16120 | -0.010834 | | 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | -0.029260 | | 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | 0.015005 | | 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.014350 | | 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | -0.018344 | | 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | 0.011255 | | 2 2 3 2 | 17 6 1 1 | 62 92 | 16250 | -0.007895 | | 2 2 3 2 | 19 6 1 1 | 64 92 | 16252 | -0.010114 | | 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | 0.010130 | | 2 2 3 2 | 5 11 1 1 | 50 97 | 16578 | -0.008245 | | 2 2 3 2 | 8 11 1 1 | 53 97 | 16581 | 0.008347 | | 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | -0.018345 | | 2 2 3 2 | 1 14 1 1 | 46 100 | 16778 | -0.008740 | | 2 2 3 2 | 3 14 1 1 | 48 100 | 16780 | -0.007899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.196326 Printed all double excitations greater than 0.007631 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 38020 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 0.5125015969 13.9458778627 2 0.5277881399 14.3618458573 3 0.5580387120 15.1850057959 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -458.766934559860374 @@ 4 2 -458.751648016870206 @@ 4 3 -458.721397444819274 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0584 % Double Excitation Contribution (+/-): 0.1698 % / 0.7717 % ||T1||/||T2|| : 10.2570 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 | 46 | | 0.689732 | | 3 2 | 1 1 | 23 | | 0.689732 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.021780 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.021780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.199056 Printed all double excitations greater than 0.019407 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8778 % Double Excitation Contribution (+/-): 0.1850 % / 0.9371 % ||T1||/||T2|| : 9.3868 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 | 46 | | -0.696260 | | 3 2 | 1 1 | 23 | | 0.696260 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.027903 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.027903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198875 Printed all double excitations greater than 0.021187 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2242 % Double Excitation Contribution (+/-): 0.1242 % / 0.6516 % ||T1||/||T2|| : 11.3093 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.687486 | | 3 2 | 2 1 | 24 | | 0.687498 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003849 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | -0.003849 | | 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | 0.004694 | | 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | -0.005169 | | 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | -0.004693 | | 3 2 1 1 | 5 2 2 2 | 28 25 | (-) 2428 | 0.003707 | | 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | 0.005169 | | 3 2 1 1 | 2 5 2 2 | 25 28 | (-) 2725 | -0.003707 | | 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | -0.003794 | | 4 2 2 1 | 3 2 1 1 | 49 2 | (-) 149 | 0.004945 | | 4 2 2 1 | 4 2 1 1 | 50 2 | (-) 150 | 0.006737 | | 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | 0.004003 | | 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | -0.004853 | | 4 2 2 1 | 4 2 1 2 | 50 25 | (-) 2450 | -0.005528 | | 4 2 2 1 | 7 2 1 2 | 53 25 | (-) 2453 | 0.003598 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | 0.003940 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | -0.013677 | | 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | 0.007103 | | 1 2 3 1 | 2 2 1 2 | 59 25 | (-) 2459 | 0.003842 | | 1 2 3 1 | 33 2 1 2 | 90 25 | (+) 2490 | -0.004597 | | 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | 0.012268 | | 1 2 3 1 | 34 2 1 2 | 91 25 | (-) 2491 | -0.006877 | | 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | -0.007323 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | 0.003940 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | 0.013677 | | 3 1 1 2 | 2 1 2 1 | 25 47 | (+) 4625 | -0.004597 | | 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | -0.012268 | | 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | -0.007103 | | 3 1 1 2 | 2 2 2 1 | 25 48 | (-) 4725 | 0.006877 | | 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | 0.007323 | | 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | 0.003794 | | 3 1 1 2 | 2 14 1 1 | 2 60 | (-) 5902 | -0.004945 | | 3 1 1 2 | 2 15 1 1 | 2 61 | (-) 6002 | 0.006737 | | 3 1 1 2 | 2 15 2 1 | 25 61 | (-) 6025 | -0.005528 | | 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | -0.004003 | | 3 1 1 2 | 2 18 2 1 | 25 64 | (-) 6325 | -0.003598 | | 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | -0.004853 | | 3 1 1 2 | 2 24 2 1 | 25 70 | (-) 6925 | -0.003842 | | 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | 0.005397 | | 4 1 2 2 | 4 3 1 1 | 50 49 | (-) 4850 | 0.004927 | | 4 1 2 2 | 4 12 1 1 | 50 58 | (-) 5750 | -0.005343 | | 4 1 2 2 | 4 14 1 1 | 50 60 | (-) 5950 | -0.007064 | | 4 1 2 2 | 1 15 1 1 | 47 61 | (+) 6047 | -0.004714 | | 4 1 2 2 | 1 15 1 1 | 47 61 | (-) 6047 | -0.005343 | | 4 1 2 2 | 2 15 1 1 | 48 61 | (+) 6048 | 0.003902 | | 4 1 2 2 | 3 15 1 1 | 49 61 | (+) 6049 | -0.005576 | | 4 1 2 2 | 3 15 1 1 | 49 61 | (-) 6049 | -0.007064 | | 4 1 2 2 | 7 15 1 1 | 53 61 | (-) 6053 | -0.007736 | | 4 1 2 2 | 11 15 1 1 | 57 61 | (-) 6057 | 0.004093 | | 4 1 2 2 | 4 18 1 1 | 50 64 | (+) 6350 | 0.006252 | | 4 1 2 2 | 4 18 1 1 | 50 64 | (-) 6350 | -0.007736 | | 4 1 2 2 | 3 22 1 1 | 49 68 | (+) 6749 | 0.004978 | | 4 1 2 2 | 4 22 1 1 | 50 68 | (-) 6750 | -0.004092 | | 4 1 2 2 | 5 22 1 1 | 51 68 | (+) 6751 | 0.004186 | | 4 1 2 2 | 4 24 1 1 | 50 70 | (-) 6950 | -0.004557 | | 1 1 3 2 | 35 1 1 1 | 92 47 | (-) 4692 | 0.003623 | | 1 1 3 2 | 33 3 1 1 | 90 49 | (-) 4890 | -0.003623 | | 1 1 3 2 | 2 15 1 1 | 59 61 | (-) 6059 | -0.004557 | | 1 1 3 2 | 35 15 1 1 | 92 61 | (-) 6092 | 0.004927 | | 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | 0.005396 | | 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | -0.003649 | | 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | 0.006660 | | 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | -0.005033 | | 4 1 1 1 | 11 3 2 2 | 22 46 | (-) 13082 | -0.003853 | | 4 1 1 1 | 1 4 1 2 | 1 47 | (-) 13129 | 0.003647 | | 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | -0.007075 | | 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | 0.004439 | | 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | 0.004810 | | 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | -0.004000 | | 4 1 1 1 | 9 5 2 2 | 20 48 | (-) 13216 | -0.005122 | | 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | 0.006879 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | 0.003754 | | 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | -0.005898 | | 4 1 1 1 | 9 10 1 2 | 9 53 | (-) 13545 | 0.004975 | | 4 1 1 1 | 2 13 1 2 | 2 56 | (-) 13742 | -0.004601 | | 4 1 1 1 | 4 13 1 2 | 4 56 | (-) 13744 | -0.004069 | | 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | -0.004701 | | 3 1 2 1 | 1 2 1 2 | 23 45 | (-) 13015 | 0.003672 | | 3 1 2 1 | 4 2 1 2 | 26 45 | (+) 13018 | -0.003692 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | -0.004026 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | -0.010136 | | 3 1 2 1 | 2 3 1 2 | 24 46 | (-) 13084 | -0.005467 | | 3 1 2 1 | 3 3 1 2 | 25 46 | (-) 13085 | 0.005568 | | 3 1 2 1 | 7 3 1 2 | 29 46 | (-) 13089 | 0.005066 | | 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | 0.004627 | | 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.009290 | | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.004095 | | 2 1 3 1 | 3 2 1 2 | 48 45 | (+) 13040 | 0.005330 | | 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | 0.008829 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | 0.006984 | | 2 1 3 1 | 8 2 1 2 | 53 45 | (-) 13045 | 0.004186 | | 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | -0.005283 | | 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | -0.014626 | | 2 1 3 1 | 20 3 1 2 | 65 46 | (-) 13125 | 0.005102 | | 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | 0.006776 | | 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.005905 | | 2 1 3 1 | 15 5 1 2 | 60 48 | (-) 13256 | 0.005048 | | 2 1 3 1 | 3 11 1 2 | 48 54 | (-) 13652 | -0.003705 | | 2 1 3 1 | 22 13 1 2 | 67 56 | (-) 13807 | 0.004814 | | 4 2 1 2 | 1 5 1 1 | 1 91 | (-) 16121 | 0.005568 | | 4 2 1 2 | 5 5 1 1 | 5 91 | (-) 16125 | -0.005066 | | 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | -0.004627 | | 4 2 1 2 | 9 15 2 1 | 20 101 | (-) 16820 | 0.004814 | | 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | -0.003649 | | 3 2 2 2 | 22 3 1 1 | 44 89 | (-) 16028 | 0.003672 | | 3 2 2 2 | 2 4 1 1 | 24 90 | (+) 16076 | -0.005329 | | 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | -0.008829 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | 0.006984 | | 3 2 2 2 | 7 4 1 1 | 29 90 | (-) 16081 | 0.004186 | | 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | 0.005283 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | 0.004701 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | -0.007075 | | 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | 0.004810 | | 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.009290 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | -0.004438 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | 0.006879 | | 3 2 2 2 | 5 11 1 1 | 27 97 | (+) 16555 | 0.003692 | | 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | -0.005898 | | 3 2 2 2 | 8 11 1 1 | 30 97 | (-) 16558 | 0.004975 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.004095 | | 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | 0.006660 | | 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | -0.005033 | | 2 2 3 2 | 21 4 1 1 | 66 90 | (-) 16118 | -0.003853 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | 0.004026 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | 0.010136 | | 2 2 3 2 | 23 4 1 1 | 68 90 | (-) 16120 | -0.005467 | | 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | -0.014626 | | 2 2 3 2 | 19 5 1 1 | 64 91 | (-) 16184 | 0.005101 | | 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | 0.006776 | | 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.005905 | | 2 2 3 2 | 23 5 1 1 | 68 91 | (-) 16188 | 0.003647 | | 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | -0.003999 | | 2 2 3 2 | 19 6 1 1 | 64 92 | (-) 16252 | -0.005122 | | 2 2 3 2 | 14 7 1 1 | 59 93 | (-) 16315 | 0.005048 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | 0.003754 | | 2 2 3 2 | 2 13 1 1 | 47 99 | (-) 16711 | -0.003705 | | 2 2 3 2 | 1 14 1 1 | 46 100 | (-) 16778 | -0.004601 | | 2 2 3 2 | 3 14 1 1 | 48 100 | (-) 16780 | -0.004069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.199223 Printed all double excitations greater than 0.003523 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 132 Number of t2 amplitudes : 21224 Total number of amplitudes in ccsd : 21356 Iter. 1: Coupled cluster RSTAR energy : -459.2794361568072077 Iter. 1: Coupled cluster CC3 energy : -459.2878429119202792 Iter. 2: Coupled cluster CC3 energy : -459.2883157993782675 Iter. 3: Coupled cluster CC3 energy : -459.2884166745186008 Iter. 4: Coupled cluster CC3 energy : -459.2884181458970829 Iter. 5: Coupled cluster CC3 energy : -459.2884163574796048 Iter. 6: Coupled cluster CC3 energy : -459.2884166660101641 Iter. 7: Coupled cluster CC3 energy : -459.2884167331351364 Iter. 8: Coupled cluster CC3 energy : -459.2884167386201284 CC3 energy converged to within 0.10D-07 is -459.288416738620 Final 2-norm of the CC vector function: 4.79204372D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.0351469041 Total RSTAR energy: -459.2794361568 Total CC3 energy: -459.2884167386 +--------------------------------------------+ ! 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: 21356 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= 0.568965 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5216719349 14.1954154535 2 0.5599893876 15.2380863795 3 0.5654139085 15.3856951017 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -458.766744803670690 @@ 1 2 -458.728427351021367 @@ 1 3 -458.723002830126347 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2675 % Double Excitation Contribution : 3.7325 % ||T1||/||T2|| : 5.0785 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.688058 | | 3 3 | 1 1 | 110 | | -0.688058 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.059683 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.059683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.196232 Printed all double excitations greater than 0.038640 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2841 % Double Excitation Contribution : 6.7159 % ||T1||/||T2|| : 3.7269 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.842654 | | 2 2 | 1 1 | 87 | | -0.268938 | | 3 3 | 1 1 | 110 | | -0.268938 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.059141 | | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | 0.067460 | | 2 1 2 1 | 2 1 1 2 | 88 44 | 3872 | 0.058732 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.067460 | | 3 1 3 1 | 2 1 1 2 | 111 44 | 6149 | 0.058732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9350 Printed all single excitations greater than 0.193167 Printed all double excitations greater than 0.051830 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9573 % Double Excitation Contribution : 6.0427 % ||T1||/||T2|| : 3.9432 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.387263 | | 1 1 | 2 2 | 45 | | 0.259616 | | 2 2 | 1 1 | 87 | | 0.593958 | | 3 3 | 1 1 | 110 | | 0.593958 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.052581 | | 3 2 3 2 | 1 1 1 1 | 110 87 | 6082 | 0.080757 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.052581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.193863 Printed all double excitations greater than 0.049164 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= 0.565414 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.521673 14.195456 2 0.559991 15.238122 3 0.565415 15.385711 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 -458.723002230233533 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2675 % Double Excitation Contribution : 3.7325 % ||T1||/||T2|| : 5.0785 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.688058 | | 3 3 | 1 1 | 110 | | -0.688058 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.059683 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.059683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.196232 Printed all double excitations greater than 0.038640 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2844 % Double Excitation Contribution : 6.7156 % ||T1||/||T2|| : 3.7270 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.842618 | | 2 2 | 1 1 | 87 | | -0.268992 | | 3 3 | 1 1 | 110 | | -0.268992 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.059138 | | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | 0.067458 | | 2 1 2 1 | 2 1 1 2 | 88 44 | 3872 | 0.058730 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.067458 | | 3 1 3 1 | 2 1 1 2 | 111 44 | 6149 | 0.058730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9350 Printed all single excitations greater than 0.193168 Printed all double excitations greater than 0.051829 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9567 % Double Excitation Contribution : 6.0433 % ||T1||/||T2|| : 3.9430 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.387413 | | 1 1 | 2 2 | 45 | | 0.259593 | | 2 2 | 1 1 | 87 | | 0.593911 | | 3 3 | 1 1 | 110 | | 0.593911 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.052577 | | 3 2 3 2 | 1 1 1 1 | 110 87 | 6082 | 0.080751 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.052577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.193863 Printed all double excitations greater than 0.049166 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= 0.559991 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.521682 14.195690 2 0.560002 15.238419 Converged root to diff. -0.000011 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -458.728415144190308 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2692 % Double Excitation Contribution : 3.7308 % ||T1||/||T2|| : 5.0798 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.688066 | | 3 3 | 1 1 | 110 | | -0.688066 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.059660 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.059660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.196234 Printed all double excitations greater than 0.038630 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2890 % Double Excitation Contribution : 6.7110 % ||T1||/||T2|| : 3.7284 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.842647 | | 2 2 | 1 1 | 87 | | -0.268990 | | 3 3 | 1 1 | 110 | | -0.268990 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.059113 | | 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | 0.067410 | | 2 1 2 1 | 2 1 1 2 | 88 44 | 3872 | 0.058706 | | 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.067410 | | 3 1 3 1 | 2 1 1 2 | 111 44 | 6149 | 0.058706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9350 Printed all single excitations greater than 0.193172 Printed all double excitations greater than 0.051811 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.521682 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.521726 14.196896 Converged root to diff. -0.000044 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -458.766690381914827 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2771 % Double Excitation Contribution : 3.7229 % ||T1||/||T2|| : 5.0853 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.688095 | | 3 3 | 1 1 | 110 | | -0.688095 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.059561 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.059561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.196242 Printed all double excitations greater than 0.038590 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 42580 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= 0.525173 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4914315275 13.3725321087 2 0.5111346745 13.9086820115 3 0.5248919533 14.2830366093 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -458.796985211082983 @@ 1 2 -458.777282064096880 @@ 1 3 -458.763524785344146 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1583 % Double Excitation Contribution (+/-): 0.3395 % / 0.5022 % ||T1||/||T2|| : 10.8539 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.663597 | | 3 3 | 1 1 | 110 | | 0.663597 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.037339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9392 Printed all single excitations greater than 0.199157 Printed all double excitations greater than 0.018349 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8764 % Double Excitation Contribution (+/-): 0.2033 % / 0.9203 % ||T1||/||T2|| : 9.3809 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | -0.689708 | | 3 3 | 1 1 | 110 | | 0.689708 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | -0.046354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.198873 Printed all double excitations greater than 0.021200 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1533 % Double Excitation Contribution (+/-): 0.1917 % / 0.6550 % ||T1||/||T2|| : 10.8217 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | -0.216913 | | 1 1 | 3 2 | 46 | | -0.206798 | | 2 2 | 2 1 | 88 | | 0.644770 | | 3 3 | 2 1 | 111 | | 0.644770 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | 0.005943 | | 1 1 1 1 | 8 1 2 2 | 51 44 | (-) 1319 | -0.004263 | | 1 1 1 1 | 3 2 2 2 | 46 45 | (-) 1080 | -0.004222 | | 2 1 2 1 | 2 1 1 1 | 88 1 | (+) 3829 | 0.003937 | | 2 1 2 1 | 5 1 1 1 | 91 1 | (-) 4096 | -0.004912 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | 0.005007 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | 0.005469 | | 2 1 2 1 | 5 3 1 1 | 91 3 | (-) 4098 | -0.004721 | | 2 1 2 1 | 2 4 1 1 | 88 4 | (+) 3832 | 0.004560 | | 2 1 2 1 | 2 5 1 1 | 88 5 | (-) 3833 | 0.007416 | | 2 1 2 1 | 2 9 1 1 | 88 9 | (-) 3837 | 0.004013 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | -0.004634 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | -0.009093 | | 2 1 2 1 | 2 1 1 2 | 88 44 | (+) 3872 | -0.003899 | | 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | -0.007638 | | 2 1 2 1 | 4 1 1 2 | 90 44 | (-) 4049 | 0.005699 | | 2 1 2 1 | 1 2 1 2 | 87 45 | (-) 3786 | 0.003808 | | 2 1 2 1 | 2 2 1 2 | 88 45 | (-) 3873 | 0.009776 | | 2 1 2 1 | 1 3 1 2 | 87 46 | (-) 3787 | -0.004678 | | 2 1 2 1 | 2 3 1 2 | 88 46 | (-) 3874 | -0.007283 | | 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | 0.004152 | | 2 1 2 1 | 3 3 1 2 | 89 46 | (-) 3962 | -0.004872 | | 2 1 2 1 | 4 3 1 2 | 90 46 | (-) 4051 | 0.003735 | | 2 1 2 1 | 5 3 1 2 | 91 46 | (-) 4141 | 0.004560 | | 2 1 2 1 | 7 3 1 2 | 93 46 | (-) 4324 | -0.005476 | | 2 1 2 1 | 2 5 1 2 | 88 48 | (-) 3876 | -0.003909 | | 2 1 2 1 | 3 5 1 2 | 89 48 | (+) 3964 | 0.003766 | | 2 1 2 1 | 3 5 1 2 | 89 48 | (-) 3964 | -0.005189 | | 2 1 2 1 | 7 5 1 2 | 93 48 | (-) 4326 | -0.004090 | | 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | 0.005837 | | 3 1 3 1 | 2 1 1 1 | 111 1 | (+) 6106 | 0.003937 | | 3 1 3 1 | 5 1 1 1 | 114 1 | (-) 6442 | -0.004912 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | 0.005007 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | 0.005469 | | 3 1 3 1 | 5 3 1 1 | 114 3 | (-) 6444 | -0.004721 | | 3 1 3 1 | 2 4 1 1 | 111 4 | (+) 6109 | -0.004560 | | 3 1 3 1 | 2 5 1 1 | 111 5 | (-) 6110 | 0.007416 | | 3 1 3 1 | 2 9 1 1 | 111 9 | (-) 6114 | 0.004013 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | -0.004634 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.009093 | | 3 1 3 1 | 2 1 1 2 | 111 44 | (+) 6149 | -0.003899 | | 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | -0.007638 | | 3 1 3 1 | 4 1 1 2 | 113 44 | (-) 6372 | 0.005699 | | 3 1 3 1 | 1 2 1 2 | 110 45 | (-) 6040 | 0.003808 | | 3 1 3 1 | 2 2 1 2 | 111 45 | (-) 6150 | 0.009776 | | 3 1 3 1 | 1 3 1 2 | 110 46 | (-) 6041 | -0.004678 | | 3 1 3 1 | 2 3 1 2 | 111 46 | (-) 6151 | -0.007283 | | 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | 0.004152 | | 3 1 3 1 | 3 3 1 2 | 112 46 | (-) 6262 | -0.004872 | | 3 1 3 1 | 4 3 1 2 | 113 46 | (-) 6374 | 0.003735 | | 3 1 3 1 | 5 3 1 2 | 114 46 | (-) 6487 | 0.004560 | | 3 1 3 1 | 7 3 1 2 | 116 46 | (-) 6716 | -0.005476 | | 3 1 3 1 | 2 5 1 2 | 111 48 | (-) 6153 | -0.003909 | | 3 1 3 1 | 3 5 1 2 | 112 48 | (+) 6264 | 0.003766 | | 3 1 3 1 | 3 5 1 2 | 112 48 | (-) 6264 | -0.005189 | | 3 1 3 1 | 7 5 1 2 | 116 48 | (-) 6718 | -0.004090 | | 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | 0.005837 | | 2 2 2 2 | 2 1 1 1 | 88 87 | (-) 3915 | -0.013710 | | 2 2 2 2 | 4 2 1 1 | 90 88 | (-) 4093 | -0.006105 | | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.009428 | | 3 2 3 2 | 2 1 1 1 | 111 87 | (+) 6192 | 0.006558 | | 3 2 3 2 | 2 1 1 1 | 111 87 | (-) 6192 | -0.009080 | | 3 2 3 2 | 5 1 1 1 | 114 87 | (+) 6528 | 0.004713 | | 3 2 3 2 | 1 2 1 1 | 110 88 | (+) 6083 | 0.006558 | | 3 2 3 2 | 1 2 1 1 | 110 88 | (-) 6083 | 0.009080 | | 3 2 3 2 | 3 2 1 1 | 112 88 | (+) 6304 | -0.007754 | | 3 2 3 2 | 4 2 1 1 | 113 88 | (+) 6416 | -0.003813 | | 3 2 3 2 | 4 2 1 1 | 113 88 | (-) 6416 | -0.004355 | | 3 2 3 2 | 7 2 1 1 | 116 88 | (+) 6758 | -0.004919 | | 3 2 3 2 | 2 3 1 1 | 111 89 | (+) 6194 | -0.007754 | | 3 2 3 2 | 2 4 1 1 | 111 90 | (+) 6195 | -0.003813 | | 3 2 3 2 | 2 4 1 1 | 111 90 | (-) 6195 | 0.004355 | | 3 2 3 2 | 5 4 1 1 | 114 90 | (+) 6531 | -0.003900 | | 3 2 3 2 | 1 5 1 1 | 110 91 | (+) 6086 | 0.004713 | | 3 2 3 2 | 4 5 1 1 | 113 91 | (+) 6419 | -0.003900 | | 3 2 3 2 | 2 7 1 1 | 111 93 | (+) 6198 | -0.004919 | | 3 3 3 3 | 2 1 1 1 | 111 110 | (-) 6215 | -0.013710 | | 3 3 3 3 | 4 2 1 1 | 113 111 | (-) 6439 | -0.006105 | | 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 8780 | -0.003699 | | 2 2 1 1 | 2 2 2 1 | 25 2 | (-) 9080 | -0.003830 | | 2 2 1 1 | 5 2 2 1 | 28 2 | (-) 9158 | 0.005469 | | 1 2 2 1 | 2 2 1 1 | 48 2 | (-) 9908 | 0.004184 | | 1 2 2 1 | 3 2 1 1 | 49 2 | (-) 9956 | -0.006017 | | 1 2 2 1 | 4 2 1 1 | 50 2 | (-) 10005 | -0.013312 | | 1 2 2 1 | 5 2 1 1 | 51 2 | (-) 10055 | -0.004114 | | 1 2 2 1 | 10 2 1 1 | 56 2 | (-) 10320 | 0.006639 | | 1 2 2 1 | 4 2 1 2 | 50 25 | (-) 10028 | 0.011043 | | 1 2 2 1 | 7 2 1 2 | 53 25 | (-) 10181 | -0.004189 | | 1 2 2 1 | 10 2 1 2 | 56 25 | (-) 10343 | -0.006632 | | 1 2 2 1 | 11 2 1 2 | 57 25 | (-) 10399 | -0.007939 | | 1 2 2 1 | 13 2 1 2 | 59 25 | (-) 10514 | -0.004125 | | 4 2 3 1 | 1 2 1 1 | 90 2 | (+) 12785 | 0.004560 | | 4 2 3 1 | 1 2 1 1 | 90 2 | (-) 12785 | 0.013312 | | 4 2 3 1 | 2 2 1 1 | 91 2 | (-) 12875 | -0.006639 | | 4 2 3 1 | 1 2 1 2 | 90 25 | (-) 12808 | -0.011043 | | 4 2 3 1 | 2 2 1 2 | 91 25 | (-) 12898 | 0.006632 | | 4 2 3 1 | 3 2 1 2 | 92 25 | (-) 12989 | 0.007939 | | 1 1 2 2 | 11 4 1 1 | 57 50 | (-) 10424 | -0.003761 | | 4 1 3 2 | 2 4 1 1 | 91 50 | (+) 12923 | -0.003882 | | 4 1 3 2 | 3 4 1 1 | 92 50 | (+) 13014 | -0.010679 | | 4 1 3 2 | 1 10 1 1 | 90 56 | (+) 12839 | -0.003882 | | 4 1 3 2 | 1 11 1 1 | 90 57 | (+) 12840 | -0.010679 | | 4 4 3 3 | 3 1 1 1 | 92 90 | (-) 13054 | -0.003761 | | 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 13830 | -0.003699 | | 3 3 1 1 | 2 2 2 1 | 25 2 | (-) 14130 | -0.003830 | | 3 3 1 1 | 5 2 2 1 | 28 2 | (-) 14208 | 0.005469 | | 4 3 2 1 | 1 2 1 1 | 47 2 | (+) 14911 | 0.004560 | | 4 3 2 1 | 1 2 1 1 | 47 2 | (-) 14911 | 0.013312 | | 4 3 2 1 | 2 2 1 1 | 48 2 | (-) 14958 | -0.006639 | | 4 3 2 1 | 1 2 1 2 | 47 25 | (-) 14934 | -0.011043 | | 4 3 2 1 | 2 2 1 2 | 48 25 | (-) 14981 | 0.006632 | | 4 3 2 1 | 3 2 1 2 | 49 25 | (-) 15029 | 0.007939 | | 1 3 3 1 | 2 2 1 1 | 59 2 | (-) 15541 | 0.004184 | | 1 3 3 1 | 3 2 1 1 | 60 2 | (-) 15600 | -0.006017 | | 1 3 3 1 | 4 2 1 1 | 61 2 | (-) 15660 | 0.013312 | | 1 3 3 1 | 5 2 1 1 | 62 2 | (-) 15721 | -0.004114 | | 1 3 3 1 | 10 2 1 1 | 67 2 | (-) 16041 | -0.006639 | | 1 3 3 1 | 4 2 1 2 | 61 25 | (-) 15683 | -0.011043 | | 1 3 3 1 | 7 2 1 2 | 64 25 | (-) 15869 | -0.004189 | | 1 3 3 1 | 10 2 1 2 | 67 25 | (-) 16064 | 0.006632 | | 1 3 3 1 | 11 2 1 2 | 68 25 | (-) 16131 | 0.007939 | | 1 3 3 1 | 13 2 1 2 | 70 25 | (-) 16268 | -0.004125 | | 4 4 2 2 | 3 1 1 1 | 49 47 | (-) 15051 | -0.003761 | | 1 1 3 3 | 11 4 1 1 | 68 61 | (-) 16167 | -0.003761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.199152 Printed all double excitations greater than 0.003681 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= 0.524892 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.491431 13.372530 2 0.511135 13.908680 3 0.524892 14.283037 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -458.763524753989145 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1583 % Double Excitation Contribution (+/-): 0.3395 % / 0.5022 % ||T1||/||T2|| : 10.8539 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.663597 | | 3 3 | 1 1 | 110 | | 0.663597 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.037339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9392 Printed all single excitations greater than 0.199157 Printed all double excitations greater than 0.018349 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8764 % Double Excitation Contribution (+/-): 0.2033 % / 0.9203 % ||T1||/||T2|| : 9.3809 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | -0.689708 | | 3 3 | 1 1 | 110 | | 0.689708 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | -0.046354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.198873 Printed all double excitations greater than 0.021200 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1533 % Double Excitation Contribution (+/-): 0.1917 % / 0.6550 % ||T1||/||T2|| : 10.8217 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | -0.216913 | | 1 1 | 3 2 | 46 | | -0.206797 | | 2 2 | 2 1 | 88 | | 0.644771 | | 3 3 | 2 1 | 111 | | 0.644771 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | 0.005943 | | 1 1 1 1 | 8 1 2 2 | 51 44 | (-) 1319 | -0.004263 | | 1 1 1 1 | 3 2 2 2 | 46 45 | (-) 1080 | -0.004222 | | 2 1 2 1 | 2 1 1 1 | 88 1 | (+) 3829 | 0.003937 | | 2 1 2 1 | 5 1 1 1 | 91 1 | (-) 4096 | -0.004912 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | 0.005007 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | 0.005469 | | 2 1 2 1 | 5 3 1 1 | 91 3 | (-) 4098 | -0.004721 | | 2 1 2 1 | 2 4 1 1 | 88 4 | (+) 3832 | 0.004560 | | 2 1 2 1 | 2 5 1 1 | 88 5 | (-) 3833 | 0.007416 | | 2 1 2 1 | 2 9 1 1 | 88 9 | (-) 3837 | 0.004013 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | -0.004634 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | -0.009093 | | 2 1 2 1 | 2 1 1 2 | 88 44 | (+) 3872 | -0.003899 | | 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | -0.007638 | | 2 1 2 1 | 4 1 1 2 | 90 44 | (-) 4049 | 0.005699 | | 2 1 2 1 | 1 2 1 2 | 87 45 | (-) 3786 | 0.003808 | | 2 1 2 1 | 2 2 1 2 | 88 45 | (-) 3873 | 0.009776 | | 2 1 2 1 | 1 3 1 2 | 87 46 | (-) 3787 | -0.004678 | | 2 1 2 1 | 2 3 1 2 | 88 46 | (-) 3874 | -0.007283 | | 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | 0.004152 | | 2 1 2 1 | 3 3 1 2 | 89 46 | (-) 3962 | -0.004872 | | 2 1 2 1 | 4 3 1 2 | 90 46 | (-) 4051 | 0.003735 | | 2 1 2 1 | 5 3 1 2 | 91 46 | (-) 4141 | 0.004560 | | 2 1 2 1 | 7 3 1 2 | 93 46 | (-) 4324 | -0.005476 | | 2 1 2 1 | 2 5 1 2 | 88 48 | (-) 3876 | -0.003909 | | 2 1 2 1 | 3 5 1 2 | 89 48 | (+) 3964 | 0.003766 | | 2 1 2 1 | 3 5 1 2 | 89 48 | (-) 3964 | -0.005189 | | 2 1 2 1 | 7 5 1 2 | 93 48 | (-) 4326 | -0.004090 | | 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | 0.005837 | | 3 1 3 1 | 2 1 1 1 | 111 1 | (+) 6106 | 0.003937 | | 3 1 3 1 | 5 1 1 1 | 114 1 | (-) 6442 | -0.004912 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | 0.005007 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | 0.005469 | | 3 1 3 1 | 5 3 1 1 | 114 3 | (-) 6444 | -0.004721 | | 3 1 3 1 | 2 4 1 1 | 111 4 | (+) 6109 | -0.004560 | | 3 1 3 1 | 2 5 1 1 | 111 5 | (-) 6110 | 0.007416 | | 3 1 3 1 | 2 9 1 1 | 111 9 | (-) 6114 | 0.004013 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | -0.004634 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.009093 | | 3 1 3 1 | 2 1 1 2 | 111 44 | (+) 6149 | -0.003899 | | 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | -0.007638 | | 3 1 3 1 | 4 1 1 2 | 113 44 | (-) 6372 | 0.005699 | | 3 1 3 1 | 1 2 1 2 | 110 45 | (-) 6040 | 0.003808 | | 3 1 3 1 | 2 2 1 2 | 111 45 | (-) 6150 | 0.009776 | | 3 1 3 1 | 1 3 1 2 | 110 46 | (-) 6041 | -0.004678 | | 3 1 3 1 | 2 3 1 2 | 111 46 | (-) 6151 | -0.007283 | | 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | 0.004152 | | 3 1 3 1 | 3 3 1 2 | 112 46 | (-) 6262 | -0.004872 | | 3 1 3 1 | 4 3 1 2 | 113 46 | (-) 6374 | 0.003735 | | 3 1 3 1 | 5 3 1 2 | 114 46 | (-) 6487 | 0.004560 | | 3 1 3 1 | 7 3 1 2 | 116 46 | (-) 6716 | -0.005476 | | 3 1 3 1 | 2 5 1 2 | 111 48 | (-) 6153 | -0.003909 | | 3 1 3 1 | 3 5 1 2 | 112 48 | (+) 6264 | 0.003766 | | 3 1 3 1 | 3 5 1 2 | 112 48 | (-) 6264 | -0.005189 | | 3 1 3 1 | 7 5 1 2 | 116 48 | (-) 6718 | -0.004090 | | 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | 0.005837 | | 2 2 2 2 | 2 1 1 1 | 88 87 | (-) 3915 | -0.013710 | | 2 2 2 2 | 4 2 1 1 | 90 88 | (-) 4093 | -0.006105 | | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.009428 | | 3 2 3 2 | 2 1 1 1 | 111 87 | (+) 6192 | 0.006558 | | 3 2 3 2 | 2 1 1 1 | 111 87 | (-) 6192 | -0.009080 | | 3 2 3 2 | 5 1 1 1 | 114 87 | (+) 6528 | 0.004713 | | 3 2 3 2 | 1 2 1 1 | 110 88 | (+) 6083 | 0.006558 | | 3 2 3 2 | 1 2 1 1 | 110 88 | (-) 6083 | 0.009080 | | 3 2 3 2 | 3 2 1 1 | 112 88 | (+) 6304 | -0.007754 | | 3 2 3 2 | 4 2 1 1 | 113 88 | (+) 6416 | -0.003813 | | 3 2 3 2 | 4 2 1 1 | 113 88 | (-) 6416 | -0.004355 | | 3 2 3 2 | 7 2 1 1 | 116 88 | (+) 6758 | -0.004919 | | 3 2 3 2 | 2 3 1 1 | 111 89 | (+) 6194 | -0.007754 | | 3 2 3 2 | 2 4 1 1 | 111 90 | (+) 6195 | -0.003813 | | 3 2 3 2 | 2 4 1 1 | 111 90 | (-) 6195 | 0.004355 | | 3 2 3 2 | 5 4 1 1 | 114 90 | (+) 6531 | -0.003900 | | 3 2 3 2 | 1 5 1 1 | 110 91 | (+) 6086 | 0.004713 | | 3 2 3 2 | 4 5 1 1 | 113 91 | (+) 6419 | -0.003900 | | 3 2 3 2 | 2 7 1 1 | 111 93 | (+) 6198 | -0.004919 | | 3 3 3 3 | 2 1 1 1 | 111 110 | (-) 6215 | -0.013710 | | 3 3 3 3 | 4 2 1 1 | 113 111 | (-) 6439 | -0.006105 | | 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 8780 | -0.003699 | | 2 2 1 1 | 2 2 2 1 | 25 2 | (-) 9080 | -0.003830 | | 2 2 1 1 | 5 2 2 1 | 28 2 | (-) 9158 | 0.005469 | | 1 2 2 1 | 2 2 1 1 | 48 2 | (-) 9908 | 0.004184 | | 1 2 2 1 | 3 2 1 1 | 49 2 | (-) 9956 | -0.006017 | | 1 2 2 1 | 4 2 1 1 | 50 2 | (-) 10005 | -0.013312 | | 1 2 2 1 | 5 2 1 1 | 51 2 | (-) 10055 | -0.004114 | | 1 2 2 1 | 10 2 1 1 | 56 2 | (-) 10320 | 0.006639 | | 1 2 2 1 | 4 2 1 2 | 50 25 | (-) 10028 | 0.011043 | | 1 2 2 1 | 7 2 1 2 | 53 25 | (-) 10181 | -0.004189 | | 1 2 2 1 | 10 2 1 2 | 56 25 | (-) 10343 | -0.006632 | | 1 2 2 1 | 11 2 1 2 | 57 25 | (-) 10399 | -0.007939 | | 1 2 2 1 | 13 2 1 2 | 59 25 | (-) 10514 | -0.004125 | | 4 2 3 1 | 1 2 1 1 | 90 2 | (+) 12785 | 0.004560 | | 4 2 3 1 | 1 2 1 1 | 90 2 | (-) 12785 | 0.013312 | | 4 2 3 1 | 2 2 1 1 | 91 2 | (-) 12875 | -0.006639 | | 4 2 3 1 | 1 2 1 2 | 90 25 | (-) 12808 | -0.011043 | | 4 2 3 1 | 2 2 1 2 | 91 25 | (-) 12898 | 0.006632 | | 4 2 3 1 | 3 2 1 2 | 92 25 | (-) 12989 | 0.007939 | | 1 1 2 2 | 11 4 1 1 | 57 50 | (-) 10424 | -0.003761 | | 4 1 3 2 | 2 4 1 1 | 91 50 | (+) 12923 | -0.003882 | | 4 1 3 2 | 3 4 1 1 | 92 50 | (+) 13014 | -0.010679 | | 4 1 3 2 | 1 10 1 1 | 90 56 | (+) 12839 | -0.003882 | | 4 1 3 2 | 1 11 1 1 | 90 57 | (+) 12840 | -0.010679 | | 4 4 3 3 | 3 1 1 1 | 92 90 | (-) 13054 | -0.003761 | | 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 13830 | -0.003699 | | 3 3 1 1 | 2 2 2 1 | 25 2 | (-) 14130 | -0.003830 | | 3 3 1 1 | 5 2 2 1 | 28 2 | (-) 14208 | 0.005469 | | 4 3 2 1 | 1 2 1 1 | 47 2 | (+) 14911 | 0.004560 | | 4 3 2 1 | 1 2 1 1 | 47 2 | (-) 14911 | 0.013312 | | 4 3 2 1 | 2 2 1 1 | 48 2 | (-) 14958 | -0.006639 | | 4 3 2 1 | 1 2 1 2 | 47 25 | (-) 14934 | -0.011043 | | 4 3 2 1 | 2 2 1 2 | 48 25 | (-) 14981 | 0.006632 | | 4 3 2 1 | 3 2 1 2 | 49 25 | (-) 15029 | 0.007939 | | 1 3 3 1 | 2 2 1 1 | 59 2 | (-) 15541 | 0.004184 | | 1 3 3 1 | 3 2 1 1 | 60 2 | (-) 15600 | -0.006017 | | 1 3 3 1 | 4 2 1 1 | 61 2 | (-) 15660 | 0.013312 | | 1 3 3 1 | 5 2 1 1 | 62 2 | (-) 15721 | -0.004114 | | 1 3 3 1 | 10 2 1 1 | 67 2 | (-) 16041 | -0.006639 | | 1 3 3 1 | 4 2 1 2 | 61 25 | (-) 15683 | -0.011043 | | 1 3 3 1 | 7 2 1 2 | 64 25 | (-) 15869 | -0.004189 | | 1 3 3 1 | 10 2 1 2 | 67 25 | (-) 16064 | 0.006632 | | 1 3 3 1 | 11 2 1 2 | 68 25 | (-) 16131 | 0.007939 | | 1 3 3 1 | 13 2 1 2 | 70 25 | (-) 16268 | -0.004125 | | 4 4 2 2 | 3 1 1 1 | 49 47 | (-) 15051 | -0.003761 | | 1 1 3 3 | 11 4 1 1 | 68 61 | (-) 16167 | -0.003761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.199152 Printed all double excitations greater than 0.003681 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= 0.511135 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.491428 13.372449 2 0.511131 13.908575 Converged root to diff. 0.000004 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -458.777285979151998 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1583 % Double Excitation Contribution (+/-): 0.3395 % / 0.5022 % ||T1||/||T2|| : 10.8539 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.663597 | | 3 3 | 1 1 | 110 | | 0.663597 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.037339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9392 Printed all single excitations greater than 0.199157 Printed all double excitations greater than 0.018349 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8764 % Double Excitation Contribution (+/-): 0.2033 % / 0.9203 % ||T1||/||T2|| : 9.3809 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | -0.689708 | | 3 3 | 1 1 | 110 | | 0.689708 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | -0.046354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.198873 Printed all double excitations greater than 0.021200 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.491428 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.491451 13.373065 Converged root to diff. -0.000023 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -458.796965633850732 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1598 % Double Excitation Contribution (+/-): 0.3387 % / 0.5015 % ||T1||/||T2|| : 10.8636 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.663607 | | 3 3 | 1 1 | 110 | | 0.663607 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.037272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9392 Printed all single excitations greater than 0.199158 Printed all double excitations greater than 0.018333 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 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= 0.520245 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3764276022 10.2431161117 2 0.4534733905 12.3396386571 3 0.5185160174 14.1095385688 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -458.911989136384364 @@ 2 2 -458.834943348148556 @@ 2 3 -458.769900721209410 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5639 % Double Excitation Contribution : 4.4361 % ||T1||/||T2|| : 4.6414 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.951318 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.093212 | | 1 1 2 1 | 16 19 1 2 | 62 62 | 6162 | -0.042306 | | 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | 0.068592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.195514 Printed all double excitations greater than 0.042124 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7192 % Double Excitation Contribution : 4.2808 % ||T1||/||T2|| : 4.7286 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.880329 | | 1 2 | 3 1 | 49 | | -0.326565 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.054592 | | 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | -0.059316 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.069783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9450 Printed all single excitations greater than 0.195672 Printed all double excitations greater than 0.041380 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5711 % Double Excitation Contribution : 4.4289 % ||T1||/||T2|| : 4.6453 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.385966 | | 1 2 | 3 1 | 49 | | 0.838225 | | 1 2 | 5 1 | 51 | | 0.228316 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.064602 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.044098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.195521 Printed all double excitations greater than 0.042090 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= 0.518516 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.376428 10.243135 2 0.453475 12.339669 3 0.518517 14.109567 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -458.769899669452911 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5639 % Double Excitation Contribution : 4.4361 % ||T1||/||T2|| : 4.6414 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.951319 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.093212 | | 1 1 2 1 | 16 19 1 2 | 62 62 | 6162 | -0.042306 | | 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | 0.068592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.195514 Printed all double excitations greater than 0.042124 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7192 % Double Excitation Contribution : 4.2808 % ||T1||/||T2|| : 4.7286 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.880331 | | 1 2 | 3 1 | 49 | | -0.326563 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.054592 | | 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | -0.059316 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.069783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9450 Printed all single excitations greater than 0.195672 Printed all double excitations greater than 0.041380 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5711 % Double Excitation Contribution : 4.4289 % ||T1||/||T2|| : 4.6453 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.385960 | | 1 2 | 3 1 | 49 | | 0.838227 | | 1 2 | 5 1 | 51 | | 0.228317 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.064602 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.044097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.195521 Printed all double excitations greater than 0.042090 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= 0.453475 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.376496 10.244982 2 0.453546 12.341615 Converged root to diff. -0.000072 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -458.834870725985866 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5862 % Double Excitation Contribution : 4.4138 % ||T1||/||T2|| : 4.6536 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.951441 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.092838 | | 1 1 2 1 | 16 19 1 2 | 62 62 | 6162 | -0.042253 | | 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | 0.068213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.195536 Printed all double excitations greater than 0.042018 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7354 % Double Excitation Contribution : 4.2646 % ||T1||/||T2|| : 4.7380 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.880437 | | 1 2 | 3 1 | 49 | | -0.326553 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.054328 | | 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | -0.059112 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.069551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9450 Printed all single excitations greater than 0.195689 Printed all double excitations greater than 0.041302 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.376496 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.376574 10.247092 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 -458.911843042465875 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6103 % Double Excitation Contribution : 4.3897 % ||T1||/||T2|| : 4.6670 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.951569 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.092437 | | 1 1 2 1 | 16 19 1 2 | 62 62 | 6162 | -0.042196 | | 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | 0.067804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.195561 Printed all double excitations greater than 0.041903 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 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= 0.502876 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3655411502 9.9468806836 2 0.4258873927 11.5889854728 3 0.5014965750 13.6464159815 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -458.922875588386773 @@ 2 2 -458.862529345926419 @@ 2 3 -458.786920163651132 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7768 % Double Excitation Contribution (+/-): 0.2739 % / 0.9493 % ||T1||/||T2|| : 8.9861 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.938491 | | 1 2 | 3 1 | 49 | | 0.289730 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.035759 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.024308 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.033995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198773 Printed all double excitations greater than 0.022120 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9669 % Double Excitation Contribution (+/-): 0.2013 % / 0.8317 % ||T1||/||T2|| : 9.7877 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.207799 | | 1 2 | 2 1 | 48 | | 0.766014 | | 1 2 | 3 1 | 49 | | -0.480359 | | 1 2 | 5 1 | 51 | | -0.302346 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.022059 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.028123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198964 Printed all double excitations greater than 0.020328 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7612 % Double Excitation Contribution (+/-): 0.2597 % / 0.9791 % ||T1||/||T2|| : 8.9288 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.592697 | | 1 2 | 3 1 | 49 | | 0.728172 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.025247 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.028399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9397 Printed all single excitations greater than 0.198757 Printed all double excitations greater than 0.022260 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= 0.501497 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.365540 9.946855 2 0.425887 11.588979 3 0.501496 13.646397 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -458.786920878317915 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7768 % Double Excitation Contribution (+/-): 0.2740 % / 0.9493 % ||T1||/||T2|| : 8.9861 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.938493 | | 1 2 | 3 1 | 49 | | 0.289726 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.035759 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.024308 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.033996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198773 Printed all double excitations greater than 0.022120 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9669 % Double Excitation Contribution (+/-): 0.2013 % / 0.8317 % ||T1||/||T2|| : 9.7877 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.207791 | | 1 2 | 2 1 | 48 | | 0.766017 | | 1 2 | 3 1 | 49 | | -0.480358 | | 1 2 | 5 1 | 51 | | -0.302345 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.022060 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.028123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198964 Printed all double excitations greater than 0.020328 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7612 % Double Excitation Contribution (+/-): 0.2597 % / 0.9791 % ||T1||/||T2|| : 8.9288 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.592691 | | 1 2 | 3 1 | 49 | | 0.728176 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.025246 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.028398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9397 Printed all single excitations greater than 0.198757 Printed all double excitations greater than 0.022260 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= 0.425887 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.365606 9.948639 2 0.425952 11.590737 Converged root to diff. -0.000065 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -458.862464961857711 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7837 % Double Excitation Contribution (+/-): 0.2721 % / 0.9443 % ||T1||/||T2|| : 9.0119 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.938550 | | 1 2 | 3 1 | 49 | | 0.289678 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.035602 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.024154 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.033810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198780 Printed all double excitations greater than 0.022057 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9712 % Double Excitation Contribution (+/-): 0.2003 % / 0.8286 % ||T1||/||T2|| : 9.8080 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.207801 | | 1 2 | 2 1 | 48 | | 0.766073 | | 1 2 | 3 1 | 49 | | -0.480342 | | 1 2 | 5 1 | 51 | | -0.302305 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.021961 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.028022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198968 Printed all double excitations greater than 0.020286 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.365606 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.365658 9.950052 Converged root to diff. -0.000052 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -458.922759058220947 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7893 % Double Excitation Contribution (+/-): 0.2705 % / 0.9402 % ||T1||/||T2|| : 9.0330 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.938587 | | 1 2 | 3 1 | 49 | | 0.289662 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.035467 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.024012 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.033647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198786 Printed all double excitations greater than 0.022006 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 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= 0.520245 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3764276022 10.2431161117 2 0.4534733905 12.3396386571 3 0.5185160174 14.1095385688 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -458.911989136384307 @@ 3 2 -458.834943348148670 @@ 3 3 -458.769900721209865 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5639 % Double Excitation Contribution : 4.4361 % ||T1||/||T2|| : 4.6414 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.951318 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | 0.068592 | | 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.093212 | | 3 1 1 1 | 14 34 2 2 | 37 77 | 7637 | -0.042306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.195514 Printed all double excitations greater than 0.042124 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7192 % Double Excitation Contribution : 4.2808 % ||T1||/||T2|| : 4.7286 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.880329 | | 1 3 | 3 1 | 60 | | -0.326565 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | -0.059316 | | 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.054592 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.069783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9450 Printed all single excitations greater than 0.195672 Printed all double excitations greater than 0.041380 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5711 % Double Excitation Contribution : 4.4289 % ||T1||/||T2|| : 4.6453 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.385966 | | 1 3 | 3 1 | 60 | | 0.838225 | | 1 3 | 5 1 | 62 | | 0.228316 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.044098 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.064602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.195521 Printed all double excitations greater than 0.042090 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= 0.518516 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.376428 10.243135 2 0.453475 12.339669 3 0.518517 14.109567 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -458.769899669452229 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5639 % Double Excitation Contribution : 4.4361 % ||T1||/||T2|| : 4.6414 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.951319 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | 0.068592 | | 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.093212 | | 3 1 1 1 | 14 34 2 2 | 37 77 | 7637 | -0.042306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.195514 Printed all double excitations greater than 0.042124 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7192 % Double Excitation Contribution : 4.2808 % ||T1||/||T2|| : 4.7286 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.880331 | | 1 3 | 3 1 | 60 | | -0.326563 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | -0.059316 | | 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.054592 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.069783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9450 Printed all single excitations greater than 0.195672 Printed all double excitations greater than 0.041380 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5711 % Double Excitation Contribution : 4.4289 % ||T1||/||T2|| : 4.6453 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.385960 | | 1 3 | 3 1 | 60 | | 0.838227 | | 1 3 | 5 1 | 62 | | 0.228317 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.044097 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.064602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.195521 Printed all double excitations greater than 0.042090 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= 0.453475 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.376496 10.244982 2 0.453546 12.341615 Converged root to diff. -0.000072 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -458.834870725986207 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5862 % Double Excitation Contribution : 4.4138 % ||T1||/||T2|| : 4.6536 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.951441 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | 0.068213 | | 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.092838 | | 3 1 1 1 | 14 34 2 2 | 37 77 | 7637 | -0.042253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.195536 Printed all double excitations greater than 0.042018 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7354 % Double Excitation Contribution : 4.2646 % ||T1||/||T2|| : 4.7380 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.880437 | | 1 3 | 3 1 | 60 | | -0.326553 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | -0.059112 | | 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.054328 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.069551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9450 Printed all single excitations greater than 0.195689 Printed all double excitations greater than 0.041302 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.376496 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.376574 10.247092 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 -458.911843042465875 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6103 % Double Excitation Contribution : 4.3897 % ||T1||/||T2|| : 4.6670 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.951569 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | 0.067804 | | 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.092437 | | 3 1 1 1 | 14 34 2 2 | 37 77 | 7637 | -0.042196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.195561 Printed all double excitations greater than 0.041903 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 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= 0.502876 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3655411502 9.9468806836 2 0.4258873927 11.5889854728 3 0.5014965750 13.6464159815 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -458.922875588386603 @@ 3 2 -458.862529345926191 @@ 3 3 -458.786920163651189 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7768 % Double Excitation Contribution (+/-): 0.2739 % / 0.9493 % ||T1||/||T2|| : 8.9861 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.938491 | | 1 3 | 3 1 | 60 | | 0.289730 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.033995 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.035759 | | 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.024308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198773 Printed all double excitations greater than 0.022120 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9669 % Double Excitation Contribution (+/-): 0.2013 % / 0.8317 % ||T1||/||T2|| : 9.7877 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.207799 | | 1 3 | 2 1 | 59 | | 0.766014 | | 1 3 | 3 1 | 60 | | -0.480359 | | 1 3 | 5 1 | 62 | | -0.302346 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.022059 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.028123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198964 Printed all double excitations greater than 0.020328 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7612 % Double Excitation Contribution (+/-): 0.2597 % / 0.9791 % ||T1||/||T2|| : 8.9288 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.592697 | | 1 3 | 3 1 | 60 | | 0.728172 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.025247 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.028399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9397 Printed all single excitations greater than 0.198757 Printed all double excitations greater than 0.022260 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= 0.501497 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.365540 9.946855 2 0.425887 11.588979 3 0.501496 13.646397 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -458.786920878318426 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7768 % Double Excitation Contribution (+/-): 0.2740 % / 0.9493 % ||T1||/||T2|| : 8.9861 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.938493 | | 1 3 | 3 1 | 60 | | 0.289726 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.033996 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.035759 | | 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.024308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198773 Printed all double excitations greater than 0.022120 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9669 % Double Excitation Contribution (+/-): 0.2013 % / 0.8317 % ||T1||/||T2|| : 9.7877 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.207791 | | 1 3 | 2 1 | 59 | | 0.766017 | | 1 3 | 3 1 | 60 | | -0.480358 | | 1 3 | 5 1 | 62 | | -0.302345 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.022060 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.028123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198964 Printed all double excitations greater than 0.020328 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7612 % Double Excitation Contribution (+/-): 0.2597 % / 0.9791 % ||T1||/||T2|| : 8.9288 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.592691 | | 1 3 | 3 1 | 60 | | 0.728176 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.025246 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.028398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9397 Printed all single excitations greater than 0.198757 Printed all double excitations greater than 0.022260 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= 0.425887 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.365606 9.948639 2 0.425952 11.590737 Converged root to diff. -0.000065 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -458.862464961857199 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7837 % Double Excitation Contribution (+/-): 0.2721 % / 0.9443 % ||T1||/||T2|| : 9.0119 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.938550 | | 1 3 | 3 1 | 60 | | 0.289678 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.033810 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.035602 | | 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.024154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198780 Printed all double excitations greater than 0.022057 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9712 % Double Excitation Contribution (+/-): 0.2003 % / 0.8286 % ||T1||/||T2|| : 9.8080 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.207801 | | 1 3 | 2 1 | 59 | | 0.766073 | | 1 3 | 3 1 | 60 | | -0.480342 | | 1 3 | 5 1 | 62 | | -0.302305 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.021961 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.028022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198968 Printed all double excitations greater than 0.020286 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.365606 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.365658 9.950052 Converged root to diff. -0.000052 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -458.922759058220890 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7893 % Double Excitation Contribution (+/-): 0.2705 % / 0.9402 % ||T1||/||T2|| : 9.0330 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.938587 | | 1 3 | 3 1 | 60 | | 0.289662 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.033647 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.035467 | | 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.024012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198786 Printed all double excitations greater than 0.022006 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 19044 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= 0.583905 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5216549806 14.1949541019 2 0.5252534804 14.2928742618 3 0.5830778441 15.8663552393 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -458.766761758029361 @@ 4 2 -458.763163258255588 @@ 4 3 -458.705338894551176 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4889 % Double Excitation Contribution : 4.5111 % ||T1||/||T2|| : 4.6008 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 | 46 | | 0.685270 | | 3 2 | 1 1 | 23 | | 0.685270 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.055915 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.063050 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.055915 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.063050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.195437 Printed all double excitations greater than 0.042479 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6678 % Double Excitation Contribution : 4.3322 % ||T1||/||T2|| : 4.6993 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 | 46 | | 0.683571 | | 3 2 | 1 1 | 23 | | -0.683571 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.053100 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.053100 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.053100 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.053100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.195620 Printed all double excitations greater than 0.041628 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9213 % Double Excitation Contribution : 4.0787 % ||T1||/||T2|| : 4.8495 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | -0.684278 | | 3 2 | 2 1 | 24 | | 0.684291 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | -0.008910 | | 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | 0.010247 | | 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | 0.008910 | | 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | -0.010247 | | 4 2 2 1 | 3 2 1 1 | 49 2 | 149 | -0.010696 | | 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | -0.028960 | | 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | -0.015955 | | 4 2 2 1 | 9 2 1 1 | 55 2 | 155 | -0.008405 | | 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | 0.014524 | | 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | -0.012688 | | 4 2 2 1 | 3 2 1 2 | 49 25 | 2449 | 0.017606 | | 4 2 2 1 | 4 2 1 2 | 50 25 | 2450 | 0.028346 | | 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | 0.013789 | | 4 2 2 1 | 10 2 1 2 | 56 25 | 2456 | -0.014424 | | 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | -0.016251 | | 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | 0.028960 | | 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | -0.014524 | | 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | -0.028346 | | 1 2 3 1 | 34 2 1 2 | 91 25 | 2491 | 0.014424 | | 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | 0.016250 | | 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | -0.028960 | | 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | 0.028346 | | 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | 0.014524 | | 3 1 1 2 | 2 2 2 1 | 25 48 | 4725 | -0.014424 | | 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | -0.016250 | | 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | 0.012688 | | 3 1 1 2 | 2 14 1 1 | 2 60 | 5902 | 0.010696 | | 3 1 1 2 | 2 14 2 1 | 25 60 | 5925 | -0.017605 | | 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | -0.028960 | | 3 1 1 2 | 2 15 2 1 | 25 61 | 6025 | 0.028346 | | 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | 0.015955 | | 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | -0.013789 | | 3 1 1 2 | 2 20 1 1 | 2 66 | 6502 | 0.008405 | | 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | 0.014524 | | 3 1 1 2 | 2 21 2 1 | 25 67 | 6625 | -0.014424 | | 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | -0.016250 | | 4 1 2 2 | 1 1 1 1 | 47 47 | 4647 | -0.010728 | | 4 1 2 2 | 3 1 1 1 | 49 47 | 4649 | -0.014511 | | 4 1 2 2 | 7 1 1 1 | 53 47 | 4653 | -0.016285 | | 4 1 2 2 | 4 12 1 1 | 50 58 | 5750 | -0.010728 | | 4 1 2 2 | 4 14 1 1 | 50 60 | 5950 | -0.014511 | | 4 1 2 2 | 1 15 1 1 | 47 61 | 6047 | -0.010728 | | 4 1 2 2 | 3 15 1 1 | 49 61 | 6049 | -0.014511 | | 4 1 2 2 | 7 15 1 1 | 53 61 | 6053 | -0.016285 | | 4 1 2 2 | 11 15 1 1 | 57 61 | 6057 | 0.008316 | | 4 1 2 2 | 4 18 1 1 | 50 64 | 6350 | -0.016284 | | 4 1 2 2 | 4 22 1 1 | 50 68 | 6750 | -0.008316 | | 4 1 2 2 | 4 24 1 1 | 50 70 | 6950 | -0.009140 | | 1 1 3 2 | 2 1 1 1 | 59 47 | 4659 | -0.009141 | | 1 1 3 2 | 35 1 1 1 | 92 47 | 4692 | -0.008316 | | 1 1 3 2 | 33 3 1 1 | 90 49 | 4890 | 0.008316 | | 1 1 3 2 | 33 12 1 1 | 90 58 | 5790 | 0.010728 | | 1 1 3 2 | 33 14 1 1 | 90 60 | 5990 | 0.014511 | | 1 1 3 2 | 2 15 1 1 | 59 61 | 6059 | -0.009141 | | 1 1 3 2 | 33 18 1 1 | 90 64 | 6390 | 0.016284 | | 1 1 3 2 | 33 24 1 1 | 90 70 | 6990 | 0.009140 | | 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | -0.018122 | | 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | 0.010794 | | 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | -0.015595 | | 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | -0.011542 | | 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | 0.015970 | | 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.010208 | | 4 1 1 1 | 7 5 2 2 | 18 48 | 13214 | 0.008591 | | 4 1 1 1 | 9 5 2 2 | 20 48 | 13216 | 0.010859 | | 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | -0.019823 | | 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | 0.012347 | | 4 1 1 1 | 9 10 1 2 | 9 53 | 13545 | -0.010137 | | 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | -0.018915 | | 4 1 1 1 | 2 13 1 2 | 2 56 | 13742 | 0.009062 | | 4 1 1 1 | 4 13 1 2 | 4 56 | 13744 | 0.008194 | | 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | 0.018122 | | 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | -0.010794 | | 3 1 2 1 | 22 23 1 1 | 44 23 | 11540 | 0.021380 | | 3 1 2 1 | 18 25 1 1 | 40 25 | 11672 | -0.010422 | | 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | -0.009181 | | 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | 0.021381 | | 3 1 2 1 | 2 3 1 2 | 24 46 | 13084 | 0.011449 | | 3 1 2 1 | 3 3 1 2 | 25 46 | 13085 | -0.012120 | | 3 1 2 1 | 7 3 1 2 | 29 46 | 13089 | -0.010422 | | 3 1 2 1 | 8 3 1 2 | 30 46 | 13090 | -0.009181 | | 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | -0.018915 | | 2 1 3 1 | 22 23 1 1 | 67 23 | 11563 | -0.021380 | | 2 1 3 1 | 18 25 1 1 | 63 25 | 11695 | 0.010422 | | 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | 0.009180 | | 2 1 3 1 | 23 1 1 2 | 68 44 | 12992 | -0.010361 | | 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | -0.018122 | | 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | -0.014642 | | 2 1 3 1 | 8 2 1 2 | 53 45 | 13045 | -0.008647 | | 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | 0.010794 | | 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | 0.032385 | | 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | -0.015962 | | 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.015079 | | 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | 0.018915 | | 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | -0.010950 | | 2 1 3 1 | 6 9 1 2 | 51 52 | 13519 | 0.008592 | | 2 1 3 1 | 9 9 1 2 | 54 52 | 13522 | -0.008602 | | 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | 0.018915 | | 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | -0.013853 | | 4 2 1 2 | 1 5 1 1 | 1 91 | 16121 | 0.012120 | | 4 2 1 2 | 5 5 1 1 | 5 91 | 16125 | -0.010422 | | 4 2 1 2 | 6 5 1 1 | 6 91 | 16126 | -0.009180 | | 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | 0.013853 | | 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | -0.018121 | | 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | 0.014642 | | 3 2 2 2 | 7 4 1 1 | 29 90 | 16081 | 0.008647 | | 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | 0.010794 | | 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | -0.015970 | | 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.010208 | | 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | 0.018915 | | 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | 0.019822 | | 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | -0.012346 | | 3 2 2 2 | 8 11 1 1 | 30 97 | 16558 | 0.010137 | | 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | 0.018915 | | 2 2 3 2 | 22 3 1 1 | 67 89 | 16051 | 0.010361 | | 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | 0.015595 | | 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | 0.021380 | | 2 2 3 2 | 23 4 1 1 | 68 90 | 16120 | -0.011449 | | 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | -0.032384 | | 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | 0.015962 | | 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.015079 | | 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | -0.018915 | | 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | 0.011542 | | 2 2 3 2 | 17 6 1 1 | 62 92 | 16250 | -0.008591 | | 2 2 3 2 | 19 6 1 1 | 64 92 | 16252 | -0.010858 | | 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | 0.010950 | | 2 2 3 2 | 5 11 1 1 | 50 97 | 16578 | -0.008592 | | 2 2 3 2 | 8 11 1 1 | 53 97 | 16581 | 0.008602 | | 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | -0.018915 | | 2 2 3 2 | 1 14 1 1 | 46 100 | 16778 | -0.009061 | | 2 2 3 2 | 3 14 1 1 | 48 100 | 16780 | -0.008194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.195879 Printed all double excitations greater than 0.008078 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= 0.583078 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.521656 14.194971 2 0.525254 14.292887 3 0.583078 15.866373 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 -458.705338250001205 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4889 % Double Excitation Contribution : 4.5111 % ||T1||/||T2|| : 4.6008 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 | 46 | | 0.685270 | | 3 2 | 1 1 | 23 | | 0.685270 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.055915 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.063050 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.055915 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.063050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.195437 Printed all double excitations greater than 0.042479 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6678 % Double Excitation Contribution : 4.3322 % ||T1||/||T2|| : 4.6993 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 | 46 | | 0.683571 | | 3 2 | 1 1 | 23 | | -0.683571 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.053100 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.053100 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.053100 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.053100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.195620 Printed all double excitations greater than 0.041628 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9213 % Double Excitation Contribution : 4.0787 % ||T1||/||T2|| : 4.8495 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | -0.684278 | | 3 2 | 2 1 | 24 | | 0.684291 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | -0.008910 | | 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | 0.010247 | | 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | 0.008910 | | 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | -0.010247 | | 4 2 2 1 | 3 2 1 1 | 49 2 | 149 | -0.010696 | | 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | -0.028960 | | 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | -0.015955 | | 4 2 2 1 | 9 2 1 1 | 55 2 | 155 | -0.008405 | | 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | 0.014524 | | 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | -0.012688 | | 4 2 2 1 | 3 2 1 2 | 49 25 | 2449 | 0.017606 | | 4 2 2 1 | 4 2 1 2 | 50 25 | 2450 | 0.028346 | | 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | 0.013789 | | 4 2 2 1 | 10 2 1 2 | 56 25 | 2456 | -0.014424 | | 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | -0.016251 | | 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | 0.028960 | | 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | -0.014524 | | 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | -0.028346 | | 1 2 3 1 | 34 2 1 2 | 91 25 | 2491 | 0.014424 | | 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | 0.016250 | | 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | -0.028960 | | 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | 0.028346 | | 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | 0.014524 | | 3 1 1 2 | 2 2 2 1 | 25 48 | 4725 | -0.014424 | | 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | -0.016250 | | 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | 0.012688 | | 3 1 1 2 | 2 14 1 1 | 2 60 | 5902 | 0.010696 | | 3 1 1 2 | 2 14 2 1 | 25 60 | 5925 | -0.017605 | | 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | -0.028960 | | 3 1 1 2 | 2 15 2 1 | 25 61 | 6025 | 0.028346 | | 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | 0.015955 | | 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | -0.013789 | | 3 1 1 2 | 2 20 1 1 | 2 66 | 6502 | 0.008405 | | 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | 0.014524 | | 3 1 1 2 | 2 21 2 1 | 25 67 | 6625 | -0.014424 | | 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | -0.016250 | | 4 1 2 2 | 1 1 1 1 | 47 47 | 4647 | -0.010728 | | 4 1 2 2 | 3 1 1 1 | 49 47 | 4649 | -0.014511 | | 4 1 2 2 | 7 1 1 1 | 53 47 | 4653 | -0.016285 | | 4 1 2 2 | 4 12 1 1 | 50 58 | 5750 | -0.010728 | | 4 1 2 2 | 4 14 1 1 | 50 60 | 5950 | -0.014511 | | 4 1 2 2 | 1 15 1 1 | 47 61 | 6047 | -0.010728 | | 4 1 2 2 | 3 15 1 1 | 49 61 | 6049 | -0.014511 | | 4 1 2 2 | 7 15 1 1 | 53 61 | 6053 | -0.016285 | | 4 1 2 2 | 11 15 1 1 | 57 61 | 6057 | 0.008316 | | 4 1 2 2 | 4 18 1 1 | 50 64 | 6350 | -0.016284 | | 4 1 2 2 | 4 22 1 1 | 50 68 | 6750 | -0.008316 | | 4 1 2 2 | 4 24 1 1 | 50 70 | 6950 | -0.009140 | | 1 1 3 2 | 2 1 1 1 | 59 47 | 4659 | -0.009141 | | 1 1 3 2 | 35 1 1 1 | 92 47 | 4692 | -0.008316 | | 1 1 3 2 | 33 3 1 1 | 90 49 | 4890 | 0.008316 | | 1 1 3 2 | 33 12 1 1 | 90 58 | 5790 | 0.010728 | | 1 1 3 2 | 33 14 1 1 | 90 60 | 5990 | 0.014511 | | 1 1 3 2 | 2 15 1 1 | 59 61 | 6059 | -0.009141 | | 1 1 3 2 | 33 18 1 1 | 90 64 | 6390 | 0.016284 | | 1 1 3 2 | 33 24 1 1 | 90 70 | 6990 | 0.009140 | | 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | -0.018122 | | 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | 0.010794 | | 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | -0.015595 | | 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | -0.011542 | | 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | 0.015970 | | 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.010208 | | 4 1 1 1 | 7 5 2 2 | 18 48 | 13214 | 0.008591 | | 4 1 1 1 | 9 5 2 2 | 20 48 | 13216 | 0.010859 | | 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | -0.019823 | | 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | 0.012347 | | 4 1 1 1 | 9 10 1 2 | 9 53 | 13545 | -0.010137 | | 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | -0.018915 | | 4 1 1 1 | 2 13 1 2 | 2 56 | 13742 | 0.009062 | | 4 1 1 1 | 4 13 1 2 | 4 56 | 13744 | 0.008194 | | 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | 0.018122 | | 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | -0.010794 | | 3 1 2 1 | 22 23 1 1 | 44 23 | 11540 | 0.021380 | | 3 1 2 1 | 18 25 1 1 | 40 25 | 11672 | -0.010422 | | 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | -0.009181 | | 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | 0.021381 | | 3 1 2 1 | 2 3 1 2 | 24 46 | 13084 | 0.011449 | | 3 1 2 1 | 3 3 1 2 | 25 46 | 13085 | -0.012120 | | 3 1 2 1 | 7 3 1 2 | 29 46 | 13089 | -0.010422 | | 3 1 2 1 | 8 3 1 2 | 30 46 | 13090 | -0.009181 | | 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | -0.018915 | | 2 1 3 1 | 22 23 1 1 | 67 23 | 11563 | -0.021380 | | 2 1 3 1 | 18 25 1 1 | 63 25 | 11695 | 0.010422 | | 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | 0.009180 | | 2 1 3 1 | 23 1 1 2 | 68 44 | 12992 | -0.010361 | | 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | -0.018122 | | 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | -0.014642 | | 2 1 3 1 | 8 2 1 2 | 53 45 | 13045 | -0.008647 | | 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | 0.010794 | | 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | 0.032385 | | 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | -0.015962 | | 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.015079 | | 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | 0.018915 | | 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | -0.010950 | | 2 1 3 1 | 6 9 1 2 | 51 52 | 13519 | 0.008592 | | 2 1 3 1 | 9 9 1 2 | 54 52 | 13522 | -0.008602 | | 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | 0.018915 | | 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | -0.013853 | | 4 2 1 2 | 1 5 1 1 | 1 91 | 16121 | 0.012120 | | 4 2 1 2 | 5 5 1 1 | 5 91 | 16125 | -0.010422 | | 4 2 1 2 | 6 5 1 1 | 6 91 | 16126 | -0.009180 | | 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | 0.013853 | | 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | -0.018121 | | 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | 0.014642 | | 3 2 2 2 | 7 4 1 1 | 29 90 | 16081 | 0.008647 | | 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | 0.010794 | | 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | -0.015970 | | 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.010208 | | 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | 0.018915 | | 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | 0.019822 | | 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | -0.012346 | | 3 2 2 2 | 8 11 1 1 | 30 97 | 16558 | 0.010137 | | 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | 0.018915 | | 2 2 3 2 | 22 3 1 1 | 67 89 | 16051 | 0.010361 | | 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | 0.015595 | | 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | 0.021380 | | 2 2 3 2 | 23 4 1 1 | 68 90 | 16120 | -0.011449 | | 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | -0.032384 | | 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | 0.015962 | | 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.015079 | | 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | -0.018915 | | 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | 0.011542 | | 2 2 3 2 | 17 6 1 1 | 62 92 | 16250 | -0.008591 | | 2 2 3 2 | 19 6 1 1 | 64 92 | 16252 | -0.010858 | | 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | 0.010950 | | 2 2 3 2 | 5 11 1 1 | 50 97 | 16578 | -0.008592 | | 2 2 3 2 | 8 11 1 1 | 53 97 | 16581 | 0.008602 | | 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | -0.018915 | | 2 2 3 2 | 1 14 1 1 | 46 100 | 16778 | -0.009061 | | 2 2 3 2 | 3 14 1 1 | 48 100 | 16780 | -0.008194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.195879 Printed all double excitations greater than 0.008078 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= 0.525254 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.521721 14.196751 2 0.525310 14.294415 Converged root to diff. -0.000056 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -458.763106637547310 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5056 % Double Excitation Contribution : 4.4944 % ||T1||/||T2|| : 4.6097 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 | 46 | | 0.685333 | | 3 2 | 1 1 | 23 | | 0.685333 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.055737 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.062909 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.055737 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.062909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.195454 Printed all double excitations greater than 0.042400 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6841 % Double Excitation Contribution : 4.3159 % ||T1||/||T2|| : 4.7085 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 | 46 | | 0.683631 | | 3 2 | 1 1 | 23 | | -0.683631 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.052924 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.052924 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.052924 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.052924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.195636 Printed all double excitations greater than 0.041550 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.521721 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.521724 14.196820 Converged root to diff. -0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -458.766693185061172 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5056 % Double Excitation Contribution : 4.4944 % ||T1||/||T2|| : 4.6097 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 | 46 | | 0.685333 | | 3 2 | 1 1 | 23 | | 0.685333 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.055737 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.062909 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.055737 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.062909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.195454 Printed all double excitations greater than 0.042400 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 38020 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= 0.558039 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5111059941 13.9079015780 2 0.5262717479 14.3205827318 3 0.5578995125 15.1812179860 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -458.777310744501278 @@ 4 2 -458.762144990690331 @@ 4 3 -458.730517226088750 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8740 % Double Excitation Contribution (+/-): 0.2038 % / 0.9222 % ||T1||/||T2|| : 9.3708 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 | 46 | | 0.689698 | | 3 2 | 1 1 | 23 | | 0.689698 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.025315 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.025315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.198871 Printed all double excitations greater than 0.021222 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6593 % Double Excitation Contribution (+/-): 0.2258 % / 1.1148 % ||T1||/||T2|| : 8.5784 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 | 46 | | -0.695622 | | 3 2 | 1 1 | 23 | | 0.695622 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.030630 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.030630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198655 Printed all double excitations greater than 0.023157 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1241 % Double Excitation Contribution (+/-): 0.1432 % / 0.7327 % ||T1||/||T2|| : 10.6383 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.688069 | | 3 2 | 2 1 | 24 | | 0.688069 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003899 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | -0.003899 | | 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | 0.004862 | | 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | -0.005279 | | 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | -0.004862 | | 3 2 1 1 | 5 2 2 2 | 28 25 | (-) 2428 | 0.003858 | | 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | 0.005279 | | 3 2 1 1 | 2 5 2 2 | 25 28 | (-) 2725 | -0.003858 | | 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | -0.003986 | | 4 2 2 1 | 3 2 1 1 | 49 2 | (-) 149 | 0.005322 | | 4 2 2 1 | 4 2 1 1 | 50 2 | (-) 150 | 0.007136 | | 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | 0.004197 | | 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | -0.005008 | | 4 2 2 1 | 4 2 1 2 | 50 25 | (-) 2450 | -0.006071 | | 4 2 2 1 | 7 2 1 2 | 53 25 | (-) 2453 | 0.003905 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | 0.004138 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | -0.014489 | | 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | 0.007325 | | 1 2 3 1 | 2 2 1 2 | 59 25 | (-) 2459 | 0.003985 | | 1 2 3 1 | 33 2 1 2 | 90 25 | (+) 2490 | -0.004924 | | 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | 0.013269 | | 1 2 3 1 | 34 2 1 2 | 91 25 | (-) 2491 | -0.007134 | | 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | -0.007626 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | 0.004138 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | 0.014489 | | 3 1 1 2 | 2 1 2 1 | 25 47 | (+) 4625 | -0.004924 | | 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | -0.013269 | | 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | -0.007325 | | 3 1 1 2 | 2 2 2 1 | 25 48 | (-) 4725 | 0.007134 | | 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | 0.007626 | | 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | 0.003986 | | 3 1 1 2 | 2 14 1 1 | 2 60 | (-) 5902 | -0.005322 | | 3 1 1 2 | 2 15 1 1 | 2 61 | (-) 6002 | 0.007136 | | 3 1 1 2 | 2 15 2 1 | 25 61 | (-) 6025 | -0.006071 | | 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | -0.004197 | | 3 1 1 2 | 2 18 2 1 | 25 64 | (-) 6325 | -0.003905 | | 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | -0.005008 | | 3 1 1 2 | 2 24 2 1 | 25 70 | (-) 6925 | -0.003985 | | 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | 0.005649 | | 4 1 2 2 | 4 3 1 1 | 50 49 | (-) 4850 | 0.005203 | | 4 1 2 2 | 4 12 1 1 | 50 58 | (-) 5750 | -0.006205 | | 4 1 2 2 | 4 14 1 1 | 50 60 | (-) 5950 | -0.007880 | | 4 1 2 2 | 1 15 1 1 | 47 61 | (+) 6047 | -0.005602 | | 4 1 2 2 | 1 15 1 1 | 47 61 | (-) 6047 | -0.006206 | | 4 1 2 2 | 2 15 1 1 | 48 61 | (+) 6048 | 0.004665 | | 4 1 2 2 | 3 15 1 1 | 49 61 | (+) 6049 | -0.006426 | | 4 1 2 2 | 3 15 1 1 | 49 61 | (-) 6049 | -0.007880 | | 4 1 2 2 | 7 15 1 1 | 53 61 | (-) 6053 | -0.008338 | | 4 1 2 2 | 11 15 1 1 | 57 61 | (-) 6057 | 0.004269 | | 4 1 2 2 | 4 18 1 1 | 50 64 | (+) 6350 | 0.006895 | | 4 1 2 2 | 4 18 1 1 | 50 64 | (-) 6350 | -0.008338 | | 4 1 2 2 | 3 22 1 1 | 49 68 | (+) 6749 | 0.005331 | | 4 1 2 2 | 4 22 1 1 | 50 68 | (-) 6750 | -0.004269 | | 4 1 2 2 | 5 22 1 1 | 51 68 | (+) 6751 | 0.004440 | | 4 1 2 2 | 4 24 1 1 | 50 70 | (-) 6950 | -0.004711 | | 1 1 3 2 | 35 1 1 1 | 92 47 | (-) 4692 | 0.003823 | | 1 1 3 2 | 33 3 1 1 | 90 49 | (-) 4890 | -0.003823 | | 1 1 3 2 | 2 15 1 1 | 59 61 | (-) 6059 | -0.004711 | | 1 1 3 2 | 35 15 1 1 | 92 61 | (-) 6092 | 0.005203 | | 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | 0.005649 | | 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | -0.004122 | | 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | 0.007514 | | 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | -0.005649 | | 4 1 1 1 | 11 3 2 2 | 22 46 | (-) 13082 | -0.004126 | | 4 1 1 1 | 1 4 1 2 | 1 47 | (-) 13129 | 0.003786 | | 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | -0.008111 | | 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | 0.004861 | | 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | 0.005153 | | 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | -0.004341 | | 4 1 1 1 | 9 5 2 2 | 20 48 | (-) 13216 | -0.005503 | | 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | 0.007466 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | 0.003945 | | 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | -0.006233 | | 4 1 1 1 | 9 10 1 2 | 9 53 | (-) 13545 | 0.005180 | | 4 1 1 1 | 2 13 1 2 | 2 56 | (-) 13742 | -0.004765 | | 4 1 1 1 | 4 13 1 2 | 4 56 | (-) 13744 | -0.004226 | | 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | -0.005634 | | 3 1 2 1 | 1 2 1 2 | 23 45 | (-) 13015 | 0.004165 | | 3 1 2 1 | 4 2 1 2 | 26 45 | (+) 13018 | -0.003963 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | -0.004402 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | -0.011031 | | 3 1 2 1 | 2 3 1 2 | 24 46 | (-) 13084 | -0.005812 | | 3 1 2 1 | 3 3 1 2 | 25 46 | (-) 13085 | 0.005989 | | 3 1 2 1 | 7 3 1 2 | 29 46 | (-) 13089 | 0.005314 | | 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | 0.004814 | | 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.009608 | | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.004600 | | 2 1 3 1 | 3 2 1 2 | 48 45 | (+) 13040 | 0.005674 | | 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | 0.009411 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | 0.007394 | | 2 1 3 1 | 8 2 1 2 | 53 45 | (-) 13045 | 0.004345 | | 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | -0.005502 | | 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | -0.016313 | | 2 1 3 1 | 20 3 1 2 | 65 46 | (-) 13125 | 0.005514 | | 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | 0.007171 | | 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.006139 | | 2 1 3 1 | 15 5 1 2 | 60 48 | (-) 13256 | 0.005424 | | 2 1 3 1 | 3 11 1 2 | 48 54 | (-) 13652 | -0.003775 | | 2 1 3 1 | 22 13 1 2 | 67 56 | (-) 13807 | 0.005053 | | 4 2 1 2 | 1 5 1 1 | 1 91 | (-) 16121 | 0.005989 | | 4 2 1 2 | 5 5 1 1 | 5 91 | (-) 16125 | -0.005314 | | 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | -0.004814 | | 4 2 1 2 | 9 15 2 1 | 20 101 | (-) 16820 | 0.005053 | | 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | -0.004122 | | 3 2 2 2 | 22 3 1 1 | 44 89 | (-) 16028 | 0.004165 | | 3 2 2 2 | 2 4 1 1 | 24 90 | (+) 16076 | -0.005674 | | 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | -0.009411 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | 0.007394 | | 3 2 2 2 | 7 4 1 1 | 29 90 | (-) 16081 | 0.004345 | | 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | 0.005502 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | 0.005634 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | -0.008111 | | 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | 0.005153 | | 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.009608 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | -0.004861 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | 0.007466 | | 3 2 2 2 | 5 11 1 1 | 27 97 | (+) 16555 | 0.003963 | | 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | -0.006233 | | 3 2 2 2 | 8 11 1 1 | 30 97 | (-) 16558 | 0.005180 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.004600 | | 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | 0.007514 | | 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | -0.005649 | | 2 2 3 2 | 21 4 1 1 | 66 90 | (-) 16118 | -0.004126 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | 0.004402 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | 0.011031 | | 2 2 3 2 | 23 4 1 1 | 68 90 | (-) 16120 | -0.005812 | | 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | -0.016313 | | 2 2 3 2 | 19 5 1 1 | 64 91 | (-) 16184 | 0.005514 | | 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | 0.007171 | | 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.006139 | | 2 2 3 2 | 23 5 1 1 | 68 91 | (-) 16188 | 0.003786 | | 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | -0.004341 | | 2 2 3 2 | 19 6 1 1 | 64 92 | (-) 16252 | -0.005503 | | 2 2 3 2 | 14 7 1 1 | 59 93 | (-) 16315 | 0.005424 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | 0.003945 | | 2 2 3 2 | 2 13 1 1 | 47 99 | (-) 16711 | -0.003775 | | 2 2 3 2 | 1 14 1 1 | 46 100 | (-) 16778 | -0.004765 | | 2 2 3 2 | 3 14 1 1 | 48 100 | (-) 16780 | -0.004226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.199122 Printed all double excitations greater than 0.003743 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= 0.557900 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.511106 13.907900 2 0.526272 14.320581 3 0.557900 15.181219 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -458.730517203355589 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8740 % Double Excitation Contribution (+/-): 0.2038 % / 0.9222 % ||T1||/||T2|| : 9.3708 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 | 46 | | 0.689698 | | 3 2 | 1 1 | 23 | | 0.689698 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.025315 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.025315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.198871 Printed all double excitations greater than 0.021222 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6593 % Double Excitation Contribution (+/-): 0.2258 % / 1.1148 % ||T1||/||T2|| : 8.5784 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 | 46 | | -0.695622 | | 3 2 | 1 1 | 23 | | 0.695622 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.030630 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.030630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198655 Printed all double excitations greater than 0.023157 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1241 % Double Excitation Contribution (+/-): 0.1432 % / 0.7327 % ||T1||/||T2|| : 10.6383 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.688069 | | 3 2 | 2 1 | 24 | | 0.688069 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003899 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | -0.003899 | | 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | 0.004862 | | 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | -0.005279 | | 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | -0.004862 | | 3 2 1 1 | 5 2 2 2 | 28 25 | (-) 2428 | 0.003858 | | 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | 0.005279 | | 3 2 1 1 | 2 5 2 2 | 25 28 | (-) 2725 | -0.003858 | | 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | -0.003986 | | 4 2 2 1 | 3 2 1 1 | 49 2 | (-) 149 | 0.005322 | | 4 2 2 1 | 4 2 1 1 | 50 2 | (-) 150 | 0.007136 | | 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | 0.004197 | | 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | -0.005008 | | 4 2 2 1 | 4 2 1 2 | 50 25 | (-) 2450 | -0.006071 | | 4 2 2 1 | 7 2 1 2 | 53 25 | (-) 2453 | 0.003905 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | 0.004138 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | -0.014489 | | 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | 0.007325 | | 1 2 3 1 | 2 2 1 2 | 59 25 | (-) 2459 | 0.003985 | | 1 2 3 1 | 33 2 1 2 | 90 25 | (+) 2490 | -0.004924 | | 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | 0.013269 | | 1 2 3 1 | 34 2 1 2 | 91 25 | (-) 2491 | -0.007134 | | 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | -0.007626 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | 0.004138 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | 0.014489 | | 3 1 1 2 | 2 1 2 1 | 25 47 | (+) 4625 | -0.004924 | | 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | -0.013269 | | 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | -0.007325 | | 3 1 1 2 | 2 2 2 1 | 25 48 | (-) 4725 | 0.007134 | | 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | 0.007626 | | 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | 0.003986 | | 3 1 1 2 | 2 14 1 1 | 2 60 | (-) 5902 | -0.005322 | | 3 1 1 2 | 2 15 1 1 | 2 61 | (-) 6002 | 0.007136 | | 3 1 1 2 | 2 15 2 1 | 25 61 | (-) 6025 | -0.006071 | | 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | -0.004197 | | 3 1 1 2 | 2 18 2 1 | 25 64 | (-) 6325 | -0.003905 | | 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | -0.005008 | | 3 1 1 2 | 2 24 2 1 | 25 70 | (-) 6925 | -0.003985 | | 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | 0.005649 | | 4 1 2 2 | 4 3 1 1 | 50 49 | (-) 4850 | 0.005203 | | 4 1 2 2 | 4 12 1 1 | 50 58 | (-) 5750 | -0.006205 | | 4 1 2 2 | 4 14 1 1 | 50 60 | (-) 5950 | -0.007880 | | 4 1 2 2 | 1 15 1 1 | 47 61 | (+) 6047 | -0.005602 | | 4 1 2 2 | 1 15 1 1 | 47 61 | (-) 6047 | -0.006205 | | 4 1 2 2 | 2 15 1 1 | 48 61 | (+) 6048 | 0.004665 | | 4 1 2 2 | 3 15 1 1 | 49 61 | (+) 6049 | -0.006426 | | 4 1 2 2 | 3 15 1 1 | 49 61 | (-) 6049 | -0.007880 | | 4 1 2 2 | 7 15 1 1 | 53 61 | (-) 6053 | -0.008338 | | 4 1 2 2 | 11 15 1 1 | 57 61 | (-) 6057 | 0.004269 | | 4 1 2 2 | 4 18 1 1 | 50 64 | (+) 6350 | 0.006895 | | 4 1 2 2 | 4 18 1 1 | 50 64 | (-) 6350 | -0.008338 | | 4 1 2 2 | 3 22 1 1 | 49 68 | (+) 6749 | 0.005331 | | 4 1 2 2 | 4 22 1 1 | 50 68 | (-) 6750 | -0.004269 | | 4 1 2 2 | 5 22 1 1 | 51 68 | (+) 6751 | 0.004440 | | 4 1 2 2 | 4 24 1 1 | 50 70 | (-) 6950 | -0.004711 | | 1 1 3 2 | 35 1 1 1 | 92 47 | (-) 4692 | 0.003823 | | 1 1 3 2 | 33 3 1 1 | 90 49 | (-) 4890 | -0.003823 | | 1 1 3 2 | 2 15 1 1 | 59 61 | (-) 6059 | -0.004711 | | 1 1 3 2 | 35 15 1 1 | 92 61 | (-) 6092 | 0.005203 | | 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | 0.005649 | | 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | -0.004122 | | 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | 0.007514 | | 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | -0.005649 | | 4 1 1 1 | 11 3 2 2 | 22 46 | (-) 13082 | -0.004126 | | 4 1 1 1 | 1 4 1 2 | 1 47 | (-) 13129 | 0.003786 | | 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | -0.008111 | | 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | 0.004861 | | 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | 0.005153 | | 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | -0.004341 | | 4 1 1 1 | 9 5 2 2 | 20 48 | (-) 13216 | -0.005503 | | 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | 0.007466 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | 0.003945 | | 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | -0.006233 | | 4 1 1 1 | 9 10 1 2 | 9 53 | (-) 13545 | 0.005180 | | 4 1 1 1 | 2 13 1 2 | 2 56 | (-) 13742 | -0.004765 | | 4 1 1 1 | 4 13 1 2 | 4 56 | (-) 13744 | -0.004226 | | 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | -0.005634 | | 3 1 2 1 | 1 2 1 2 | 23 45 | (-) 13015 | 0.004165 | | 3 1 2 1 | 4 2 1 2 | 26 45 | (+) 13018 | -0.003963 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | -0.004402 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | -0.011031 | | 3 1 2 1 | 2 3 1 2 | 24 46 | (-) 13084 | -0.005812 | | 3 1 2 1 | 3 3 1 2 | 25 46 | (-) 13085 | 0.005989 | | 3 1 2 1 | 7 3 1 2 | 29 46 | (-) 13089 | 0.005314 | | 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | 0.004814 | | 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.009608 | | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.004600 | | 2 1 3 1 | 3 2 1 2 | 48 45 | (+) 13040 | 0.005674 | | 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | 0.009411 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | 0.007394 | | 2 1 3 1 | 8 2 1 2 | 53 45 | (-) 13045 | 0.004345 | | 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | -0.005502 | | 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | -0.016313 | | 2 1 3 1 | 20 3 1 2 | 65 46 | (-) 13125 | 0.005514 | | 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | 0.007171 | | 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.006139 | | 2 1 3 1 | 15 5 1 2 | 60 48 | (-) 13256 | 0.005424 | | 2 1 3 1 | 3 11 1 2 | 48 54 | (-) 13652 | -0.003775 | | 2 1 3 1 | 22 13 1 2 | 67 56 | (-) 13807 | 0.005053 | | 4 2 1 2 | 1 5 1 1 | 1 91 | (-) 16121 | 0.005989 | | 4 2 1 2 | 5 5 1 1 | 5 91 | (-) 16125 | -0.005314 | | 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | -0.004814 | | 4 2 1 2 | 9 15 2 1 | 20 101 | (-) 16820 | 0.005053 | | 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | -0.004122 | | 3 2 2 2 | 22 3 1 1 | 44 89 | (-) 16028 | 0.004165 | | 3 2 2 2 | 2 4 1 1 | 24 90 | (+) 16076 | -0.005674 | | 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | -0.009411 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | 0.007394 | | 3 2 2 2 | 7 4 1 1 | 29 90 | (-) 16081 | 0.004345 | | 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | 0.005502 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | 0.005634 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | -0.008111 | | 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | 0.005153 | | 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.009608 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | -0.004861 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | 0.007466 | | 3 2 2 2 | 5 11 1 1 | 27 97 | (+) 16555 | 0.003963 | | 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | -0.006233 | | 3 2 2 2 | 8 11 1 1 | 30 97 | (-) 16558 | 0.005180 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.004600 | | 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | 0.007514 | | 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | -0.005649 | | 2 2 3 2 | 21 4 1 1 | 66 90 | (-) 16118 | -0.004126 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | 0.004402 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | 0.011031 | | 2 2 3 2 | 23 4 1 1 | 68 90 | (-) 16120 | -0.005812 | | 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | -0.016313 | | 2 2 3 2 | 19 5 1 1 | 64 91 | (-) 16184 | 0.005514 | | 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | 0.007171 | | 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.006139 | | 2 2 3 2 | 23 5 1 1 | 68 91 | (-) 16188 | 0.003786 | | 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | -0.004341 | | 2 2 3 2 | 19 6 1 1 | 64 92 | (-) 16252 | -0.005503 | | 2 2 3 2 | 14 7 1 1 | 59 93 | (-) 16315 | 0.005424 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | 0.003945 | | 2 2 3 2 | 2 13 1 1 | 47 99 | (-) 16711 | -0.003775 | | 2 2 3 2 | 1 14 1 1 | 46 100 | (-) 16778 | -0.004765 | | 2 2 3 2 | 3 14 1 1 | 48 100 | (-) 16780 | -0.004226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.199122 Printed all double excitations greater than 0.003743 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= 0.526272 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.511134 13.908662 2 0.526304 14.321454 Converged root to diff. -0.000032 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -458.762112961609091 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8762 % Double Excitation Contribution (+/-): 0.2033 % / 0.9205 % ||T1||/||T2|| : 9.3800 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 | 46 | | 0.689707 | | 3 2 | 1 1 | 23 | | 0.689707 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.025272 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.025272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.198873 Printed all double excitations greater than 0.021202 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6620 % Double Excitation Contribution (+/-): 0.2254 % / 1.1126 % ||T1||/||T2|| : 8.5872 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 | 46 | | -0.695633 | | 3 2 | 1 1 | 23 | | 0.695633 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.030589 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.030589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198658 Printed all double excitations greater than 0.023134 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.511134 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.511130 13.908547 Converged root to diff. 0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -458.777287037299516 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8762 % Double Excitation Contribution (+/-): 0.2033 % / 0.9205 % ||T1||/||T2|| : 9.3800 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 | 46 | | 0.689707 | | 3 2 | 1 1 | 23 | | 0.689707 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.025272 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.025272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.198873 Printed all double excitations greater than 0.021202 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -459.0351469041 Total MP2 energy: -459.2610165400 Total CC2 energy: -459.2615656180 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5264857 | 14.32641 | 115550.264 | 97.69 | | ^1A1 | 2 | 0.5673319 | 15.43789 | 124514.965 | 96.91 | | ^1A1 | 3 | 0.5736976 | 15.61111 | 125912.069 | 95.73 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4931440 | 13.41913 | 108232.600 | 99.43 | | ^3A1 | 2 | 0.5144679 | 13.99938 | 112912.662 | 99.26 | | ^3A1 | 3 | 0.5281094 | 14.37059 | 115906.625 | 99.47 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3795407 | 10.32783 | 83299.545 | 97.04 | | ^1B1 | 2 | 0.4580074 | 12.46301 | 100520.995 | 97.31 | | ^1B1 | 3 | 0.5236243 | 14.24854 | 114922.252 | 97.27 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3681984 | 10.01919 | 80810.202 | 99.16 | | ^3B1 | 2 | 0.4289151 | 11.67137 | 94135.991 | 99.32 | | ^3B1 | 3 | 0.5051381 | 13.74551 | 110864.991 | 99.18 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3795407 | 10.32783 | 83299.545 | 97.04 | | ^1B2 | 2 | 0.4580074 | 12.46301 | 100520.995 | 97.31 | | ^1B2 | 3 | 0.5236243 | 14.24854 | 114922.252 | 97.27 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3681984 | 10.01919 | 80810.202 | 99.16 | | ^3B2 | 2 | 0.4289151 | 11.67137 | 94135.991 | 99.32 | | ^3B2 | 3 | 0.5051381 | 13.74551 | 110864.991 | 99.18 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5264859 | 14.32641 | 115550.293 | 97.20 | | ^1A2 | 2 | 0.5300267 | 14.42276 | 116327.411 | 97.34 | | ^1A2 | 3 | 0.5899907 | 16.05446 | 129487.994 | 97.69 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5144682 | 13.99939 | 112912.713 | 99.26 | | ^3A2 | 2 | 0.5312237 | 14.45533 | 116590.124 | 99.14 | | ^3A2 | 3 | 0.5617499 | 15.28599 | 123289.847 | 99.47 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -458.7350798740 2 ^1A1 -458.6942336881 3 ^1A1 -458.6878680131 1 ^3A1 -458.7684216004 2 ^3A1 -458.7470976712 3 ^3A1 -458.7334561729 1 ^1B1 -458.8820249612 2 ^1B1 -458.8035582619 3 ^1B1 -458.7379413043 1 ^3B1 -458.8933672444 2 ^3B1 -458.8326504811 3 ^3B1 -458.7564275476 1 ^1B2 -458.8820249612 2 ^1B2 -458.8035582619 3 ^1B2 -458.7379413043 1 ^3B2 -458.8933672444 2 ^3B2 -458.8326504811 3 ^3B2 -458.7564275476 1 ^1A2 -458.7350797393 2 ^1A2 -458.7315389301 3 ^1A2 -458.6715749011 1 ^3A2 -458.7470974369 2 ^3A2 -458.7303419220 3 ^3A2 -458.6998157387 Total SCF energy: -459.0351469041 Total RSTAR energy: -459.2615656180 Total CCSD energy: -459.2794361568 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5235156 | 14.24559 | 114898.402 | 96.80 | | ^1A1 | 2 | 0.5630750 | 15.32205 | 123580.671 | 94.73 | | ^1A1 | 3 | 0.5689645 | 15.48231 | 124873.275 | 95.00 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4920020 | 13.38806 | 107981.961 | 99.28 | | ^3A1 | 2 | 0.5125013 | 13.94587 | 112481.037 | 99.06 | | ^3A1 | 3 | 0.5251730 | 14.29068 | 115262.144 | 99.26 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3785649 | 10.30127 | 83085.385 | 96.32 | | ^1B1 | 2 | 0.4552461 | 12.38788 | 99914.963 | 96.34 | | ^1B1 | 3 | 0.5202447 | 14.15658 | 114180.505 | 96.20 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3670373 | 9.98759 | 80555.365 | 98.99 | | ^3B1 | 2 | 0.4267429 | 11.61226 | 93659.239 | 99.12 | | ^3B1 | 3 | 0.5028756 | 13.68394 | 110368.439 | 98.97 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3785649 | 10.30127 | 83085.385 | 96.32 | | ^1B2 | 2 | 0.4552461 | 12.38788 | 99914.963 | 96.34 | | ^1B2 | 3 | 0.5202447 | 14.15658 | 114180.505 | 96.20 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3670373 | 9.98759 | 80555.365 | 98.99 | | ^3B2 | 2 | 0.4267429 | 11.61226 | 93659.239 | 99.12 | | ^3B2 | 3 | 0.5028756 | 13.68394 | 110368.439 | 98.97 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5235161 | 14.24560 | 114898.500 | 96.17 | | ^1A2 | 2 | 0.5271044 | 14.34324 | 115686.048 | 96.37 | | ^1A2 | 3 | 0.5839047 | 15.88885 | 128152.261 | 96.36 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5125016 | 13.94588 | 112481.098 | 99.06 | | ^3A2 | 2 | 0.5277881 | 14.36185 | 115836.106 | 98.88 | | ^3A2 | 3 | 0.5580387 | 15.18501 | 122475.339 | 99.22 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -458.7559205116 2 ^1A1 -458.7163611823 3 ^1A1 -458.7104716469 1 ^3A1 -458.7874341347 2 ^3A1 -458.7669348402 3 ^3A1 -458.7542631800 1 ^1B1 -458.9008712844 2 ^1B1 -458.8241900822 3 ^1B1 -458.7591914919 1 ^3B1 -458.9123989060 2 ^3B1 -458.8526932617 3 ^3B1 -458.7765605437 1 ^1B2 -458.9008712844 2 ^1B2 -458.8241900822 3 ^1B2 -458.7591914919 1 ^3B2 -458.9123989060 2 ^3B2 -458.8526932617 3 ^3B2 -458.7765605437 1 ^1A2 -458.7559200643 2 ^1A2 -458.7523317349 3 ^1A2 -458.6955314880 1 ^3A2 -458.7669345599 2 ^3A2 -458.7516480169 3 ^3A2 -458.7213974448 Total SCF energy: -459.0351469041 Total RSTAR energy: -459.2794361568 Total CC3 energy: -459.2884167386 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5217264 | 14.19690 | 114505.699 | 96.28 | | ^1A1 | 2 | 0.5600016 | 15.23842 | 122906.142 | 93.29 | | ^1A1 | 3 | 0.5654145 | 15.38571 | 124094.140 | 93.96 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4914511 | 13.37306 | 107861.049 | 99.16 | | ^3A1 | 2 | 0.5111308 | 13.90858 | 112180.234 | 98.88 | | ^3A1 | 3 | 0.5248920 | 14.28304 | 115200.474 | 99.15 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3765737 | 10.24709 | 82648.372 | 95.61 | | ^1B1 | 2 | 0.4535460 | 12.34161 | 99541.843 | 95.74 | | ^1B1 | 3 | 0.5185171 | 14.10957 | 113801.342 | 95.57 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3656577 | 9.95005 | 80252.584 | 98.79 | | ^3B1 | 2 | 0.4259518 | 11.59074 | 93485.608 | 98.97 | | ^3B1 | 3 | 0.5014959 | 13.64640 | 110065.618 | 98.76 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3765737 | 10.24709 | 82648.372 | 95.61 | | ^1B2 | 2 | 0.4535460 | 12.34161 | 99541.843 | 95.74 | | ^1B2 | 3 | 0.5185171 | 14.10957 | 113801.342 | 95.57 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3656577 | 9.95005 | 80252.584 | 98.79 | | ^3B2 | 2 | 0.4259518 | 11.59074 | 93485.608 | 98.97 | | ^3B2 | 3 | 0.5014959 | 13.64640 | 110065.618 | 98.76 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5217236 | 14.19682 | 114505.084 | 95.51 | | ^1A2 | 2 | 0.5253101 | 14.29441 | 115292.240 | 95.68 | | ^1A2 | 3 | 0.5830785 | 15.86637 | 127970.935 | 95.92 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5111297 | 13.90855 | 112180.002 | 98.88 | | ^3A2 | 2 | 0.5263038 | 14.32145 | 115510.326 | 98.66 | | ^3A2 | 3 | 0.5578995 | 15.18122 | 122444.794 | 99.12 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -458.7666903819 2 ^1A1 -458.7284151442 3 ^1A1 -458.7230022302 1 ^3A1 -458.7969656339 2 ^3A1 -458.7772859792 3 ^3A1 -458.7635247540 1 ^1B1 -458.9118430425 2 ^1B1 -458.8348707260 3 ^1B1 -458.7698996695 1 ^3B1 -458.9227590582 2 ^3B1 -458.8624649619 3 ^3B1 -458.7869208783 1 ^1B2 -458.9118430425 2 ^1B2 -458.8348707260 3 ^1B2 -458.7698996695 1 ^3B2 -458.9227590582 2 ^3B2 -458.8624649619 3 ^3B2 -458.7869208783 1 ^1A2 -458.7666931851 2 ^1A2 -458.7631066375 3 ^1A2 -458.7053382500 1 ^3A2 -458.7772870373 2 ^3A2 -458.7621129616 3 ^3A2 -458.7305172034 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 9689.759 2440.886 Date and time (Linux) : Wed Jan 22 18:44:07 2020 Host name : nazare095.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 2 hours 41 minutes 35 seconds Total wall time used in DALTON: 40 minutes 42 seconds Date and time (Linux) : Wed Jan 22 18:44:07 2020 Host name : nazare095.cluster