************************************************************************ *************** 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 19:03:42 2020 Host name : nazare074.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/HCl/QZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=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 0.12 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 1.87 seconds Total CPU time used in HERMIT: 2.20 seconds Total wall time used in HERMIT: 0.57 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 19:03:43 2020 Host name : nazare074.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 -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 0.79 seconds WALL time used in FORMSUP is 0.21 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 : 1.332 0.347 .-----------------------------------. | --- 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 19:03:43 2020 Host name : nazare074.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 : 1.40 seconds Total wall time used in SIRIUS : 0.36 seconds Date and time (Linux) : Wed Jan 22 19:03:43 2020 Host name : nazare074.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 307 Number of t2 amplitudes : 108108 Total number of amplitudes in ccsd : 108415 Iter. 1: Coupled cluster MP2 energy : -459.4017657789324289 Iter. 1: Coupled cluster CC2 energy : -459.4017374491551777 Iter. 2: Coupled cluster CC2 energy : -459.4029079928928923 Iter. 3: Coupled cluster CC2 energy : -459.4029846044477949 Iter. 4: Coupled cluster CC2 energy : -459.4029349996380915 Iter. 5: Coupled cluster CC2 energy : -459.4029373450598541 Iter. 6: Coupled cluster CC2 energy : -459.4029384715006472 Iter. 7: Coupled cluster CC2 energy : -459.4029383523031811 Iter. 8: Coupled cluster CC2 energy : -459.4029383159636950 Iter. 9: Coupled cluster CC2 energy : -459.4029383201204269 CC2 energy converged to within 0.10D-07 is -459.402938320120 Final 2-norm of the CC vector function: 1.74637978D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.0351469041 Total MP2 energy: -459.4017657789 Total CC2 energy: -459.4029383201 +--------------------------------------------+ ! 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: 108415 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.239 Start vector guessed from diagonal ... selected element no.285 Start vector guessed from diagonal ... selected element no.173 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5263518827 14.3227633095 2 0.5670233856 15.4294912016 3 0.5726089033 15.5814808694 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -458.876586437429580 @@ 1 2 -458.835914934520304 @@ 1 3 -458.830329416831773 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6718 % Double Excitation Contribution : 2.3282 % ||T1||/||T2|| : 6.4770 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | -0.693175 | | 3 3 | 1 2 | 285 | | 0.693175 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.047602 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.047602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.197658 Printed all double excitations greater than 0.030517 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8207 % Double Excitation Contribution : 3.1793 % ||T1||/||T2|| : 5.5184 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.609997 | | 1 1 | 2 5 | 174 | | -0.204593 | | 2 2 | 1 2 | 239 | | -0.504064 | | 3 3 | 1 2 | 285 | | -0.504064 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.042120 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.042120 | | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.036819 | | 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | -0.057038 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.036819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.196795 Printed all double excitations greater than 0.035661 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7650 % Double Excitation Contribution : 4.2350 % ||T1||/||T2|| : 4.7553 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.751796 | | 2 2 | 1 2 | 239 | | 0.410756 | | 3 3 | 1 2 | 285 | | 0.410756 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.046355 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.046355 | | 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.046996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.195719 Printed all double excitations greater than 0.041158 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216523 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.239 Start vector guessed from diagonal ... selected element no.285 Start vector guessed from diagonal ... selected element no.173 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4933866114 13.4257326463 2 0.5144648882 13.9993017345 3 0.5280692173 14.3694943610 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -458.909551708739855 @@ 1 2 -458.888473431951184 @@ 1 3 -458.874869102835760 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4211 % Double Excitation Contribution (+/-): 0.2351 % / 0.3439 % ||T1||/||T2|| : 13.1046 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.665541 | | 3 3 | 1 2 | 285 | | 0.665541 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.028633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9417 Printed all single excitations greater than 0.199420 Printed all double excitations greater than 0.015218 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2460 % Double Excitation Contribution (+/-): 0.1860 % / 0.5680 % ||T1||/||T2|| : 11.4729 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | -0.691295 | | 3 3 | 1 2 | 285 | | 0.691295 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.035959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.199245 Printed all double excitations greater than 0.017367 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4637 % Double Excitation Contribution (+/-): 0.1567 % / 0.3795 % ||T1||/||T2|| : 13.6191 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 2 2 | 240 | | 0.652432 | | 3 3 | 2 2 | 286 | | 0.652432 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | 0.003879 | | 1 1 1 1 | 3 2 5 5 | 175 174 | (-) 15399 | -0.003096 | | 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | 0.003487 | | 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | -0.003639 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | 0.004858 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | 0.003463 | | 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | -0.003464 | | 2 1 2 1 | 2 4 2 4 | 240 133 | (+) 28813 | 0.004503 | | 2 1 2 1 | 2 5 2 4 | 240 134 | (-) 28814 | 0.005528 | | 2 1 2 1 | 2 9 2 4 | 240 138 | (-) 28818 | 0.003057 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.003361 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.006106 | | 2 1 2 1 | 2 1 2 5 | 240 173 | (+) 28853 | -0.003025 | | 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.004656 | | 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.003970 | | 2 1 2 1 | 1 2 2 5 | 239 174 | (-) 28615 | 0.003112 | | 2 1 2 1 | 2 2 2 5 | 240 174 | (-) 28854 | 0.006893 | | 2 1 2 1 | 5 2 2 5 | 243 174 | (+) 29577 | -0.003260 | | 2 1 2 1 | 1 3 2 5 | 239 175 | (-) 28616 | -0.003050 | | 2 1 2 1 | 2 3 2 5 | 240 175 | (+) 28855 | -0.003145 | | 2 1 2 1 | 2 3 2 5 | 240 175 | (-) 28855 | -0.003497 | | 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | 0.003569 | | 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | -0.003797 | | 2 1 2 1 | 5 3 2 5 | 243 175 | (-) 29578 | 0.002995 | | 2 1 2 1 | 7 3 2 5 | 245 175 | (+) 30065 | 0.003282 | | 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | -0.004254 | | 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | 0.003090 | | 2 1 2 1 | 3 5 2 5 | 241 177 | (-) 29097 | -0.004130 | | 2 1 2 1 | 7 5 2 5 | 245 177 | (-) 30067 | -0.003418 | | 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | 0.004352 | | 2 1 2 1 | 2 7 2 5 | 240 179 | (-) 28859 | -0.003075 | | 2 1 2 1 | 5 7 2 5 | 243 179 | (+) 29582 | 0.003178 | | 2 1 2 1 | 2 11 2 5 | 240 183 | (+) 28863 | -0.002959 | | 2 1 2 1 | 2 12 2 5 | 240 184 | (+) 28864 | 0.002952 | | 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | 0.003487 | | 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | -0.003639 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | 0.004858 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | 0.003463 | | 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | -0.003464 | | 3 1 3 1 | 2 4 2 4 | 286 133 | (+) 40888 | -0.004503 | | 3 1 3 1 | 2 5 2 4 | 286 134 | (-) 40889 | 0.005528 | | 3 1 3 1 | 2 9 2 4 | 286 138 | (-) 40893 | 0.003057 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.003361 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.006106 | | 3 1 3 1 | 2 1 2 5 | 286 173 | (+) 40928 | -0.003025 | | 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.004656 | | 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.003970 | | 3 1 3 1 | 1 2 2 5 | 285 174 | (-) 40644 | 0.003112 | | 3 1 3 1 | 2 2 2 5 | 286 174 | (-) 40929 | 0.006893 | | 3 1 3 1 | 5 2 2 5 | 289 174 | (+) 41790 | -0.003260 | | 3 1 3 1 | 1 3 2 5 | 285 175 | (-) 40645 | -0.003050 | | 3 1 3 1 | 2 3 2 5 | 286 175 | (+) 40930 | -0.003145 | | 3 1 3 1 | 2 3 2 5 | 286 175 | (-) 40930 | -0.003497 | | 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | 0.003569 | | 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | -0.003797 | | 3 1 3 1 | 5 3 2 5 | 289 175 | (-) 41791 | 0.002995 | | 3 1 3 1 | 7 3 2 5 | 291 175 | (+) 42370 | 0.003282 | | 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | -0.004254 | | 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | 0.003090 | | 3 1 3 1 | 3 5 2 5 | 287 177 | (-) 41218 | -0.004130 | | 3 1 3 1 | 7 5 2 5 | 291 177 | (-) 42372 | -0.003418 | | 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | 0.004352 | | 3 1 3 1 | 2 7 2 5 | 286 179 | (-) 40934 | -0.003075 | | 3 1 3 1 | 5 7 2 5 | 289 179 | (+) 41795 | 0.003178 | | 3 1 3 1 | 2 11 2 5 | 286 183 | (+) 40938 | 0.002959 | | 3 1 3 1 | 2 12 2 5 | 286 184 | (+) 40939 | 0.002952 | | 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | -0.009694 | | 2 2 2 2 | 5 1 2 2 | 243 239 | (-) 29642 | -0.003240 | | 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | -0.004870 | | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.007518 | | 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | 0.004438 | | 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | -0.007046 | | 3 2 3 2 | 5 1 2 2 | 289 239 | (+) 41855 | 0.004685 | | 3 2 3 2 | 5 1 2 2 | 289 239 | (-) 41855 | -0.002975 | | 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | 0.004438 | | 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | 0.007046 | | 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | -0.006553 | | 3 2 3 2 | 4 2 2 2 | 288 240 | (+) 41568 | -0.003426 | | 3 2 3 2 | 4 2 2 2 | 288 240 | (-) 41568 | -0.003846 | | 3 2 3 2 | 7 2 2 2 | 291 240 | (+) 42435 | -0.004339 | | 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | -0.006553 | | 3 2 3 2 | 2 4 2 2 | 286 242 | (+) 40997 | -0.003426 | | 3 2 3 2 | 2 4 2 2 | 286 242 | (-) 40997 | 0.003846 | | 3 2 3 2 | 5 4 2 2 | 289 242 | (+) 41858 | -0.003649 | | 3 2 3 2 | 1 5 2 2 | 285 243 | (+) 40713 | 0.004685 | | 3 2 3 2 | 1 5 2 2 | 285 243 | (-) 40713 | 0.002975 | | 3 2 3 2 | 4 5 2 2 | 288 243 | (+) 41571 | -0.003649 | | 3 2 3 2 | 2 7 2 2 | 286 245 | (+) 41000 | -0.004339 | | 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | -0.009694 | | 3 3 3 3 | 5 1 2 2 | 289 285 | (-) 41901 | -0.003240 | | 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | -0.004870 | | 2 2 1 1 | 2 1 4 4 | 71 70 | (-) 49833 | -0.003622 | | 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | -0.003862 | | 2 2 1 1 | 5 2 5 4 | 97 71 | (-) 52005 | 0.004415 | | 1 2 2 1 | 2 2 2 4 | 160 71 | (-) 60069 | 0.003067 | | 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | -0.004620 | | 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | -0.010241 | | 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | -0.002969 | | 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | 0.004831 | | 1 2 2 1 | 4 2 2 5 | 162 94 | (-) 60413 | 0.007403 | | 1 2 2 1 | 7 2 2 5 | 165 94 | (-) 60902 | -0.003340 | | 1 2 2 1 | 10 2 2 5 | 168 94 | (-) 61400 | -0.004830 | | 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | -0.006293 | | 1 2 2 1 | 13 2 2 5 | 171 94 | (-) 61907 | -0.003164 | | 4 2 3 1 | 1 2 2 4 | 213 71 | (+) 69927 | 0.004503 | | 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | 0.010241 | | 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | -0.004831 | | 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | -0.007403 | | 4 2 3 1 | 2 2 2 5 | 214 94 | (-) 70163 | 0.004830 | | 4 2 3 1 | 3 2 2 5 | 215 94 | (+) 70377 | -0.002959 | | 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | 0.006293 | | 1 1 2 2 | 11 4 2 2 | 169 162 | (-) 61636 | -0.003535 | | 4 1 3 2 | 2 4 2 2 | 214 162 | (+) 70231 | -0.003407 | | 4 1 3 2 | 3 4 2 2 | 215 162 | (+) 70445 | -0.009667 | | 4 1 3 2 | 1 10 2 2 | 213 168 | (+) 70024 | -0.003407 | | 4 1 3 2 | 3 10 2 2 | 215 168 | (+) 70451 | 0.003056 | | 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | -0.009667 | | 4 1 3 2 | 2 11 2 2 | 214 169 | (+) 70238 | 0.003056 | | 4 4 3 3 | 3 1 2 2 | 215 213 | (-) 70496 | -0.003535 | | 3 3 1 1 | 2 1 4 4 | 71 70 | (-) 74809 | -0.003622 | | 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | -0.003862 | | 3 3 1 1 | 5 2 5 4 | 97 71 | (-) 76981 | 0.004415 | | 4 3 2 1 | 1 2 2 4 | 127 71 | (+) 80326 | 0.004503 | | 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | 0.010241 | | 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | -0.004831 | | 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | -0.007403 | | 4 3 2 1 | 2 2 2 5 | 128 94 | (-) 80476 | 0.004830 | | 4 3 2 1 | 3 2 2 5 | 129 94 | (+) 80604 | -0.002959 | | 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | 0.006293 | | 1 3 3 1 | 2 2 2 4 | 182 71 | (-) 88796 | 0.003067 | | 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | -0.004620 | | 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | 0.010241 | | 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | -0.002969 | | 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | -0.004831 | | 1 3 3 1 | 4 2 2 5 | 184 94 | (-) 89184 | -0.007403 | | 1 3 3 1 | 7 2 2 5 | 187 94 | (-) 89739 | -0.003340 | | 1 3 3 1 | 10 2 2 5 | 190 94 | (-) 90303 | 0.004830 | | 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | 0.006293 | | 1 3 3 1 | 13 2 2 5 | 193 94 | (-) 90876 | -0.003164 | | 4 4 2 2 | 3 1 2 2 | 129 127 | (-) 80637 | -0.003535 | | 1 1 3 3 | 11 4 2 2 | 191 184 | (-) 90583 | -0.003535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9244 Printed all single excitations greater than 0.199463 Printed all double excitations greater than 0.002929 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 101465 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.159 Start vector guessed from diagonal ... selected element no.160 Start vector guessed from diagonal ... selected element no.161 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3795163810 10.3271660560 2 0.4577498185 12.4560061823 3 0.5233018831 14.2397685997 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.023421939170191 @@ 2 2 -458.945188501656048 @@ 2 3 -458.879636436987767 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0179 % Double Excitation Contribution : 2.9821 % ||T1||/||T2|| : 5.7038 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.960553 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.077152 | | 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.057493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.196995 Printed all double excitations greater than 0.034537 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2864 % Double Excitation Contribution : 2.7136 % ||T1||/||T2|| : 5.9876 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.890356 | | 1 2 | 3 2 | 161 | | -0.326494 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.045610 | | 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | -0.048299 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.056864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9524 Printed all single excitations greater than 0.197268 Printed all double excitations greater than 0.032946 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2494 % Double Excitation Contribution : 2.7506 % ||T1||/||T2|| : 5.9461 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.385896 | | 1 2 | 3 2 | 161 | | 0.850265 | | 1 2 | 5 2 | 163 | | 0.226865 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.049924 | | 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | 0.033754 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.036894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.197230 Printed all double excitations greater than 0.033170 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202707 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.159 Start vector guessed from diagonal ... selected element no.160 Start vector guessed from diagonal ... selected element no.161 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3682302232 10.0200540809 2 0.4288635636 11.6699712029 3 0.5049657897 13.7408181168 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.034708096932548 @@ 2 2 -458.974074756515108 @@ 2 3 -458.897972530407230 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1490 % Double Excitation Contribution (+/-): 0.2320 % / 0.6191 % ||T1||/||T2|| : 10.7936 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.941913 | | 1 2 | 3 2 | 161 | | 0.285753 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.028987 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.020705 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.027511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.199147 Printed all double excitations greater than 0.018450 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3113 % Double Excitation Contribution (+/-): 0.1726 % / 0.5161 % ||T1||/||T2|| : 12.0085 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.206879 | | 1 2 | 2 2 | 160 | | 0.765130 | | 1 2 | 3 2 | 161 | | -0.484820 | | 1 2 | 5 2 | 163 | | -0.301700 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.017878 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.022112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.199310 Printed all double excitations greater than 0.016597 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1718 % Double Excitation Contribution (+/-): 0.2180 % / 0.6102 % ||T1||/||T2|| : 10.9428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.597442 | | 1 2 | 3 2 | 161 | | 0.728647 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.020415 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.023146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9428 Printed all single excitations greater than 0.199170 Printed all double excitations greater than 0.018201 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 101465 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.181 Start vector guessed from diagonal ... selected element no.182 Start vector guessed from diagonal ... selected element no.183 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3795163810 10.3271660560 2 0.4577498185 12.4560061823 3 0.5233018831 14.2397685997 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.023421939170134 @@ 3 2 -458.945188501655878 @@ 3 3 -458.879636436987994 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0179 % Double Excitation Contribution : 2.9821 % ||T1||/||T2|| : 5.7038 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.960553 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.077152 | | 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.057493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.196995 Printed all double excitations greater than 0.034537 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2864 % Double Excitation Contribution : 2.7136 % ||T1||/||T2|| : 5.9876 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.890356 | | 1 3 | 3 2 | 183 | | -0.326494 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.045610 | | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.056864 | | 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | -0.048299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9524 Printed all single excitations greater than 0.197268 Printed all double excitations greater than 0.032946 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2494 % Double Excitation Contribution : 2.7506 % ||T1||/||T2|| : 5.9461 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.385896 | | 1 3 | 3 2 | 183 | | 0.850265 | | 1 3 | 5 2 | 185 | | 0.226865 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.036894 | | 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | 0.033754 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.049924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.197230 Printed all double excitations greater than 0.033170 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202707 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.181 Start vector guessed from diagonal ... selected element no.182 Start vector guessed from diagonal ... selected element no.183 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3682302232 10.0200540809 2 0.4288635636 11.6699712029 3 0.5049657897 13.7408181168 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.034708096932548 @@ 3 2 -458.974074756514710 @@ 3 3 -458.897972530408083 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1490 % Double Excitation Contribution (+/-): 0.2320 % / 0.6191 % ||T1||/||T2|| : 10.7936 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.941913 | | 1 3 | 3 2 | 183 | | 0.285753 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.028987 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.027511 | | 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.020705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.199147 Printed all double excitations greater than 0.018450 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3113 % Double Excitation Contribution (+/-): 0.1726 % / 0.5161 % ||T1||/||T2|| : 12.0085 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.206879 | | 1 3 | 2 2 | 182 | | 0.765130 | | 1 3 | 3 2 | 183 | | -0.484820 | | 1 3 | 5 2 | 185 | | -0.301700 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.017878 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.022112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.199310 Printed all double excitations greater than 0.016597 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1718 % Double Excitation Contribution (+/-): 0.2180 % / 0.6102 % ||T1||/||T2|| : 10.9428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.597442 | | 1 3 | 3 2 | 183 | | 0.728647 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.020415 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.023146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9428 Printed all single excitations greater than 0.199170 Printed all double excitations greater than 0.018201 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 95005 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no. 79 Start vector guessed from diagonal ... selected element no. 80 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5263519000 14.3227637816 2 0.5298914002 14.4190784809 3 0.5895630491 16.0428266439 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -458.876586420081537 @@ 4 2 -458.873046919900389 @@ 4 3 -458.813375271061318 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1747 % Double Excitation Contribution : 2.8253 % ||T1||/||T2|| : 5.8647 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.691408 | | 3 2 | 1 2 | 79 | | 0.691410 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.050231 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.044730 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.044730 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.050231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.197154 Printed all double excitations greater than 0.033617 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3155 % Double Excitation Contribution : 2.6845 % ||T1||/||T2|| : 6.0208 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | -0.689901 | | 3 2 | 1 2 | 79 | | 0.689902 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.042006 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.042006 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.042006 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.042006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.197297 Printed all double excitations greater than 0.032769 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6709 % Double Excitation Contribution : 2.3291 % ||T1||/||T2|| : 6.4757 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 126 | | -0.690725 | | 3 2 | 2 2 | 80 | | 0.690712 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 71 70 | 15458 | -0.007202 | | 3 2 1 1 | 1 2 4 4 | 70 71 | 15680 | 0.007202 | | 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.009262 | | 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.008696 | | 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.009262 | | 3 2 1 1 | 5 2 5 5 | 97 94 | 20836 | -0.006345 | | 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.008696 | | 3 2 1 1 | 2 5 5 5 | 94 97 | 21502 | 0.006345 | | 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | -0.008241 | | 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.022729 | | 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.011596 | | 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | 0.010668 | | 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.022729 | | 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.010668 | | 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | -0.008296 | | 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | 0.012002 | | 1 2 3 1 | 25 2 1 5 | 162 94 | 20901 | 0.019368 | | 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | 0.008362 | | 1 2 3 1 | 31 2 1 5 | 168 94 | 20907 | -0.010355 | | 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | -0.013163 | | 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | -0.019368 | | 1 2 3 1 | 34 2 2 5 | 214 94 | 20953 | 0.010355 | | 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.013163 | | 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.022729 | | 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | 0.019368 | | 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.010668 | | 3 1 1 2 | 2 13 5 1 | 94 128 | 28415 | -0.010355 | | 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.013163 | | 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | 0.008296 | | 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | 0.008241 | | 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | -0.012002 | | 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | -0.022730 | | 3 1 1 2 | 2 26 5 2 | 94 184 | 40903 | 0.019368 | | 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.011596 | | 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.008363 | | 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | 0.010668 | | 3 1 1 2 | 2 32 5 2 | 94 190 | 42241 | -0.010355 | | 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | -0.013163 | | 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | -0.006904 | | 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.008882 | | 1 1 3 2 | 28 12 1 1 | 165 127 | 28263 | -0.013001 | | 1 1 3 2 | 34 12 1 1 | 171 127 | 28269 | -0.007459 | | 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | -0.007721 | | 1 1 3 2 | 24 14 1 1 | 161 129 | 28705 | -0.006424 | | 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | 0.007721 | | 1 1 3 2 | 25 23 1 2 | 162 181 | 40302 | -0.006903 | | 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | 0.006903 | | 1 1 3 2 | 25 25 1 2 | 162 183 | 40748 | -0.008882 | | 1 1 3 2 | 32 25 1 2 | 169 183 | 40755 | -0.006424 | | 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.008882 | | 1 1 3 2 | 35 25 2 2 | 215 183 | 40801 | 0.006424 | | 1 1 3 2 | 22 26 1 2 | 159 184 | 40968 | -0.006904 | | 1 1 3 2 | 24 26 1 2 | 161 184 | 40970 | -0.008882 | | 1 1 3 2 | 28 26 1 2 | 165 184 | 40974 | -0.013001 | | 1 1 3 2 | 32 26 1 2 | 169 184 | 40978 | 0.007721 | | 1 1 3 2 | 34 26 1 2 | 171 184 | 40980 | -0.007459 | | 1 1 3 2 | 25 29 1 2 | 162 187 | 41640 | -0.013001 | | 1 1 3 2 | 33 29 2 2 | 213 187 | 41691 | 0.013001 | | 1 1 3 2 | 24 33 1 2 | 161 191 | 42531 | -0.006424 | | 1 1 3 2 | 25 33 1 2 | 162 191 | 42532 | -0.007721 | | 1 1 3 2 | 25 35 1 2 | 162 193 | 42978 | -0.007459 | | 1 1 3 2 | 33 35 2 2 | 213 193 | 43029 | 0.007459 | | 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.007165 | | 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | -0.010533 | | 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.011703 | | 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | -0.009069 | | 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | -0.007165 | | 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | 0.007649 | | 4 1 1 1 | 8 40 4 4 | 41 169 | 74466 | 0.009100 | | 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.016062 | | 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.011460 | | 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | -0.009327 | | 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | -0.013028 | | 4 1 1 1 | 9 6 1 5 | 9 178 | 75757 | -0.007235 | | 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.011712 | | 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.011727 | | 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.006917 | | 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | 0.011703 | | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.006236 | | 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.021214 | | 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | -0.010700 | | 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.011643 | | 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | 0.013028 | | 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.007464 | | 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | -0.007916 | | 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | 0.008114 | | 3 1 2 1 | 15 5 2 5 | 93 177 | 75694 | 0.007188 | | 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.011727 | | 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.006917 | | 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | -0.011703 | | 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.007165 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.006236 | | 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.011727 | | 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.010273 | | 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | -0.006332 | | 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | 0.006917 | | 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.012686 | | 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.009392 | | 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | -0.013028 | | 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | -0.010557 | | 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | 0.010031 | | 2 1 3 1 | 8 1 2 5 | 132 173 | 75145 | -0.008245 | | 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | 0.013028 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.006236 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.006236 | | 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | 0.010533 | | 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | 0.011703 | | 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | 0.009070 | | 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | -0.007165 | | 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | 0.010701 | | 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.011644 | | 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | -0.013028 | | 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.007464 | | 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | -0.007649 | | 4 3 1 3 | 7 4 5 1 | 51 265 | 88588 | -0.009100 | | 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | 0.010558 | | 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | -0.010031 | | 4 3 1 3 | 8 9 4 1 | 41 270 | 89313 | 0.008245 | | 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | 0.013028 | | 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | -0.013028 | | 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.011712 | | 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.012686 | | 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | 0.007916 | | 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | -0.008114 | | 3 3 2 3 | 10 13 1 1 | 65 274 | 89925 | 0.007235 | | 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.011727 | | 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.010274 | | 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | 0.006332 | | 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | 0.006917 | | 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.009393 | | 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | 0.013028 | | 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.021214 | | 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.016063 | | 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.011460 | | 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | 0.009327 | | 2 3 3 3 | 2 12 1 1 | 103 273 | 89816 | -0.007188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.197657 Printed all double excitations greater than 0.006105 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 189863 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no. 79 Start vector guessed from diagonal ... selected element no. 80 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5144654549 13.9993171548 2 0.5310855177 14.4515720699 3 0.5615908575 15.2816645926 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -458.888472865266522 @@ 4 2 -458.871852802440401 @@ 4 3 -458.841347462606620 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2460 % Double Excitation Contribution (+/-): 0.1860 % / 0.5679 % ||T1||/||T2|| : 11.4730 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.691293 | | 3 2 | 1 2 | 79 | | 0.691295 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.019341 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.019341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.199245 Printed all double excitations greater than 0.017366 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1336 % Double Excitation Contribution (+/-): 0.1973 % / 0.6691 % ||T1||/||T2|| : 10.6966 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | -0.697294 | | 3 2 | 1 2 | 79 | | 0.697297 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.024056 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.024055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.199132 Printed all double excitations greater than 0.018616 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4576 % Double Excitation Contribution (+/-): 0.1230 % / 0.4194 % ||T1||/||T2|| : 13.5412 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 126 | | 0.688701 | | 3 2 | 2 2 | 80 | | 0.688744 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | 0.003659 | | 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | -0.003659 | | 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | 0.004556 | | 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.004253 | | 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | -0.004556 | | 3 2 1 1 | 5 2 5 5 | 97 94 | (-) 20836 | 0.003016 | | 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.004253 | | 3 2 1 1 | 2 5 5 5 | 94 97 | (-) 21502 | -0.003015 | | 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | -0.002968 | | 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | 0.004329 | | 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | 0.006151 | | 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.002980 | | 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | -0.003977 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.004157 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.010569 | | 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.005114 | | 1 2 3 1 | 25 2 1 5 | 162 94 | (-) 20901 | -0.005178 | | 1 2 3 1 | 28 2 1 5 | 165 94 | (-) 20904 | 0.003359 | | 1 2 3 1 | 32 2 1 5 | 169 94 | (-) 20908 | -0.003490 | | 1 2 3 1 | 34 2 1 5 | 171 94 | (-) 20910 | 0.003229 | | 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | -0.004190 | | 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | 0.008209 | | 1 2 3 1 | 34 2 2 5 | 214 94 | (-) 20953 | -0.004868 | | 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.005783 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.004157 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.010569 | | 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | -0.004189 | | 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | -0.008208 | | 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.005114 | | 3 1 1 2 | 2 13 5 1 | 94 128 | (-) 28415 | 0.004868 | | 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.005783 | | 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | 0.002968 | | 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | -0.004328 | | 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | 0.006151 | | 3 1 1 2 | 2 26 5 2 | 94 184 | (-) 40903 | -0.005176 | | 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.002980 | | 3 1 1 2 | 2 29 5 2 | 94 187 | (-) 41572 | -0.003358 | | 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | -0.003977 | | 3 1 1 2 | 2 33 5 2 | 94 191 | (-) 42464 | -0.003490 | | 3 1 1 2 | 2 35 5 2 | 94 193 | (-) 42910 | -0.003228 | | 1 1 3 2 | 28 12 1 1 | 165 127 | (-) 28263 | -0.003253 | | 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | 0.004933 | | 1 1 3 2 | 35 12 2 1 | 215 127 | (-) 28313 | 0.003531 | | 1 1 3 2 | 25 14 1 1 | 162 129 | (-) 28706 | 0.004716 | | 1 1 3 2 | 33 14 2 1 | 213 129 | (-) 28757 | -0.003531 | | 1 1 3 2 | 25 23 1 2 | 162 181 | (-) 40302 | -0.003731 | | 1 1 3 2 | 25 25 1 2 | 162 183 | (-) 40748 | -0.004699 | | 1 1 3 2 | 32 25 1 2 | 169 183 | (-) 40755 | -0.003120 | | 1 1 3 2 | 22 26 1 2 | 159 184 | (+) 40968 | -0.004517 | | 1 1 3 2 | 22 26 1 2 | 159 184 | (-) 40968 | -0.003730 | | 1 1 3 2 | 24 26 1 2 | 161 184 | (+) 40970 | -0.004813 | | 1 1 3 2 | 24 26 1 2 | 161 184 | (-) 40970 | -0.004700 | | 1 1 3 2 | 28 26 1 2 | 165 184 | (-) 40974 | -0.006258 | | 1 1 3 2 | 32 26 1 2 | 169 184 | (-) 40978 | 0.003748 | | 1 1 3 2 | 34 26 1 2 | 171 184 | (-) 40980 | -0.003718 | | 1 1 3 2 | 35 26 2 2 | 215 184 | (-) 41024 | 0.004716 | | 1 1 3 2 | 25 29 1 2 | 162 187 | (+) 41640 | 0.006371 | | 1 1 3 2 | 25 29 1 2 | 162 187 | (-) 41640 | -0.006258 | | 1 1 3 2 | 33 29 2 2 | 213 187 | (-) 41691 | 0.003252 | | 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | 0.004649 | | 1 1 3 2 | 24 33 1 2 | 161 191 | (-) 42531 | -0.003120 | | 1 1 3 2 | 25 33 1 2 | 162 191 | (-) 42532 | -0.003748 | | 1 1 3 2 | 26 33 1 2 | 163 191 | (+) 42533 | 0.004003 | | 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | 0.004933 | | 1 1 3 2 | 25 35 1 2 | 162 193 | (+) 42978 | 0.003156 | | 1 1 3 2 | 25 35 1 2 | 162 193 | (-) 42978 | -0.003718 | | 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | 0.005010 | | 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | -0.004685 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.003401 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | -0.005707 | | 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | 0.004419 | | 4 1 1 1 | 11 38 3 4 | 33 167 | (-) 74164 | 0.002992 | | 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | 0.003504 | | 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | 0.003218 | | 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | -0.003613 | | 4 1 1 1 | 8 40 4 4 | 41 169 | (-) 74466 | -0.004358 | | 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.006263 | | 4 1 1 1 | 8 43 2 4 | 19 172 | (+) 74885 | 0.002983 | | 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | -0.005618 | | 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | 0.004579 | | 4 1 1 1 | 9 6 1 5 | 9 178 | (-) 75757 | 0.003346 | | 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | 0.004489 | | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.003678 | | 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.010596 | | 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.003806 | | 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | 0.005355 | | 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.004367 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | -0.003237 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.003779 | | 3 1 2 1 | 13 5 2 5 | 91 177 | (+) 75692 | 0.003114 | | 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | -0.003937 | | 3 1 2 1 | 15 5 2 5 | 93 177 | (-) 75694 | -0.003481 | | 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.003397 | | 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.005586 | | 2 1 3 1 | 3 36 2 4 | 127 165 | (+) 73964 | -0.003626 | | 2 1 3 1 | 6 37 2 4 | 130 166 | (+) 74114 | 0.003047 | | 2 1 3 1 | 7 37 2 4 | 131 166 | (+) 74115 | 0.005205 | | 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | 0.005756 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.005019 | | 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | 0.003094 | | 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | -0.003412 | | 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.006066 | | 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004102 | | 2 1 3 1 | 15 38 2 4 | 139 167 | (+) 74270 | -0.003604 | | 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | 0.004553 | | 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.006396 | | 2 1 3 1 | 18 38 2 4 | 142 167 | (+) 74273 | 0.003409 | | 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.004863 | | 2 1 3 1 | 5 1 2 5 | 129 173 | (-) 75142 | -0.003988 | | 2 1 3 1 | 8 1 2 5 | 132 173 | (-) 75145 | 0.003305 | | 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.003397 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.003678 | | 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | 0.005008 | | 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | -0.004683 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | 0.003400 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.005705 | | 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | 0.004418 | | 4 3 1 3 | 10 2 4 1 | 43 263 | (-) 88286 | -0.002992 | | 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | -0.003504 | | 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.003806 | | 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | 0.005355 | | 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.004367 | | 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | 0.003218 | | 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | -0.003612 | | 4 3 1 3 | 7 4 5 1 | 51 265 | (-) 88588 | -0.004358 | | 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.004862 | | 4 3 1 3 | 5 9 4 1 | 38 270 | (-) 89310 | -0.003988 | | 4 3 1 3 | 8 9 4 1 | 41 270 | (-) 89313 | 0.003305 | | 4 3 1 3 | 8 13 2 1 | 19 274 | (+) 89879 | -0.003408 | | 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | 0.004488 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.005586 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.006066 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | -0.003237 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.003779 | | 3 3 2 3 | 23 12 2 1 | 101 273 | (+) 89814 | 0.003113 | | 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | -0.003936 | | 3 3 2 3 | 10 13 1 1 | 65 274 | (-) 89925 | 0.003346 | | 2 3 3 3 | 16 1 2 1 | 140 262 | (+) 88236 | 0.003047 | | 2 3 3 3 | 17 1 2 1 | 141 262 | (+) 88237 | -0.005205 | | 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.005756 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.005019 | | 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | 0.003093 | | 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | 0.003411 | | 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | 0.004553 | | 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.006396 | | 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.010595 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004101 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.006261 | | 2 3 3 3 | 3 6 2 1 | 127 267 | (+) 88958 | 0.003603 | | 2 3 3 3 | 15 8 2 1 | 139 269 | (+) 89264 | 0.003626 | | 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | -0.005618 | | 2 3 3 3 | 18 8 2 1 | 142 269 | (+) 89267 | -0.002983 | | 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | 0.004579 | | 2 3 3 3 | 2 12 1 1 | 103 273 | (-) 89816 | -0.003481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.199457 Printed all double excitations greater than 0.002946 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 307 Number of t2 amplitudes : 108108 Total number of amplitudes in ccsd : 108415 Iter. 1: Coupled cluster RSTAR energy : -459.4029383201204269 Iter. 1: Coupled cluster CCSD energy : -459.4121911739723032 Iter. 2: Coupled cluster CCSD energy : -459.4163880900139816 Iter. 3: Coupled cluster CCSD energy : -459.4162981860864647 Iter. 4: Coupled cluster CCSD energy : -459.4162717971366874 Iter. 5: Coupled cluster CCSD energy : -459.4162781438153615 Iter. 6: Coupled cluster CCSD energy : -459.4162775392153435 Iter. 7: Coupled cluster CCSD energy : -459.4162775252852953 Iter. 8: Coupled cluster CCSD energy : -459.4162775649750756 Iter. 9: Coupled cluster CCSD energy : -459.4162775572993951 CCSD energy converged to within 0.10D-07 is -459.416277557299 Final 2-norm of the CC vector function: 3.67216099D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.0351469041 Total RSTAR energy: -459.4029383201 Total CCSD energy: -459.4162775573 +--------------------------------------------+ ! 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: 108415 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 0.5235687510 14.2470304444 2 0.5632965931 15.3280800182 3 0.5691461055 15.4872533481 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -458.892708806276971 @@ 1 2 -458.852980964230255 @@ 1 3 -458.847131451807400 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8806 % Double Excitation Contribution : 3.1194 % ||T1||/||T2|| : 5.5729 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | -0.689998 | | 3 3 | 1 2 | 285 | | 0.689998 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.052971 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.052971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.196856 Printed all double excitations greater than 0.035324 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8767 % Double Excitation Contribution : 5.1233 % ||T1||/||T2|| : 4.3033 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.833551 | | 1 1 | 3 5 | 175 | | 0.196816 | | 2 2 | 1 2 | 239 | | -0.290177 | | 3 3 | 1 2 | 285 | | -0.290177 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.049492 | | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.054793 | | 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | 0.049068 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.054793 | | 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | 0.049068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.194809 Printed all double excitations greater than 0.045270 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1738 % Double Excitation Contribution : 4.8262 % ||T1||/||T2|| : 4.4407 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.450529 | | 1 1 | 2 5 | 174 | | 0.259758 | | 2 2 | 1 2 | 239 | | 0.575926 | | 3 3 | 1 2 | 285 | | 0.575926 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.044365 | | 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.064332 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.044365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.195114 Printed all double excitations greater than 0.043937 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216523 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 0.4920723265 13.3899691350 2 0.5125175706 13.9463125287 3 0.5248243708 14.2811975956 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -458.924205230816028 @@ 1 2 -458.903759986673606 @@ 1 3 -458.891453186536467 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2945 % Double Excitation Contribution (+/-): 0.2680 % / 0.4376 % ||T1||/||T2|| : 11.8632 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.662154 | | 3 3 | 1 2 | 285 | | 0.662154 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.031387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9370 Printed all single excitations greater than 0.199293 Printed all double excitations greater than 0.016799 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0784 % Double Excitation Contribution (+/-): 0.1689 % / 0.7527 % ||T1||/||T2|| : 10.3687 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | -0.689398 | | 3 3 | 1 2 | 285 | | 0.689398 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.039362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.199076 Printed all double excitations greater than 0.019200 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2791 % Double Excitation Contribution (+/-): 0.1661 % / 0.5549 % ||T1||/||T2|| : 11.7348 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 2 2 | 240 | | 0.647377 | | 3 3 | 2 2 | 286 | | 0.647377 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | 0.004560 | | 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | -0.003584 | | 1 1 1 1 | 3 2 5 5 | 175 174 | (-) 15399 | -0.003565 | | 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | -0.004463 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | 0.004437 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | 0.004790 | | 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | -0.004405 | | 2 1 2 1 | 2 4 2 4 | 240 133 | (+) 28813 | 0.004140 | | 2 1 2 1 | 2 5 2 4 | 240 134 | (-) 28814 | 0.006842 | | 2 1 2 1 | 2 9 2 4 | 240 138 | (-) 28818 | 0.003788 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.006820 | | 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.005891 | | 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.004792 | | 2 1 2 1 | 1 2 2 5 | 239 174 | (-) 28615 | 0.003415 | | 2 1 2 1 | 2 2 2 5 | 240 174 | (-) 28854 | 0.008281 | | 2 1 2 1 | 1 3 2 5 | 239 175 | (-) 28616 | -0.003784 | | 2 1 2 1 | 2 3 2 5 | 240 175 | (-) 28855 | -0.006319 | | 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | 0.003767 | | 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | -0.004460 | | 2 1 2 1 | 5 3 2 5 | 243 175 | (-) 29578 | 0.004265 | | 2 1 2 1 | 7 3 2 5 | 245 175 | (+) 30065 | 0.003462 | | 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | -0.005229 | | 2 1 2 1 | 2 5 2 5 | 240 177 | (-) 28857 | -0.003715 | | 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | 0.003472 | | 2 1 2 1 | 3 5 2 5 | 241 177 | (-) 29097 | -0.004829 | | 2 1 2 1 | 7 5 2 5 | 245 177 | (-) 30067 | -0.003934 | | 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | 0.005198 | | 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | -0.004463 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | 0.004437 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | 0.004790 | | 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | -0.004405 | | 3 1 3 1 | 2 4 2 4 | 286 133 | (+) 40888 | -0.004140 | | 3 1 3 1 | 2 5 2 4 | 286 134 | (-) 40889 | 0.006842 | | 3 1 3 1 | 2 9 2 4 | 286 138 | (-) 40893 | 0.003788 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.006820 | | 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.005891 | | 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.004792 | | 3 1 3 1 | 1 2 2 5 | 285 174 | (-) 40644 | 0.003415 | | 3 1 3 1 | 2 2 2 5 | 286 174 | (-) 40929 | 0.008281 | | 3 1 3 1 | 1 3 2 5 | 285 175 | (-) 40645 | -0.003784 | | 3 1 3 1 | 2 3 2 5 | 286 175 | (-) 40930 | -0.006319 | | 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | 0.003767 | | 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | -0.004460 | | 3 1 3 1 | 5 3 2 5 | 289 175 | (-) 41791 | 0.004265 | | 3 1 3 1 | 7 3 2 5 | 291 175 | (+) 42370 | 0.003462 | | 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | -0.005229 | | 3 1 3 1 | 2 5 2 5 | 286 177 | (-) 40932 | -0.003715 | | 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | 0.003472 | | 3 1 3 1 | 3 5 2 5 | 287 177 | (-) 41218 | -0.004829 | | 3 1 3 1 | 7 5 2 5 | 291 177 | (-) 42372 | -0.003934 | | 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | 0.005198 | | 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | -0.012259 | | 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | -0.005714 | | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.008516 | | 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | 0.005527 | | 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | -0.007791 | | 3 2 3 2 | 5 1 2 2 | 289 239 | (+) 41855 | 0.004473 | | 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | 0.005527 | | 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | 0.007791 | | 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | -0.007093 | | 3 2 3 2 | 4 2 2 2 | 288 240 | (+) 41568 | -0.003510 | | 3 2 3 2 | 4 2 2 2 | 288 240 | (-) 41568 | -0.003972 | | 3 2 3 2 | 7 2 2 2 | 291 240 | (+) 42435 | -0.004668 | | 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | -0.007093 | | 3 2 3 2 | 2 4 2 2 | 286 242 | (+) 40997 | -0.003510 | | 3 2 3 2 | 2 4 2 2 | 286 242 | (-) 40997 | 0.003972 | | 3 2 3 2 | 5 4 2 2 | 289 242 | (+) 41858 | -0.003703 | | 3 2 3 2 | 1 5 2 2 | 285 243 | (+) 40713 | 0.004473 | | 3 2 3 2 | 4 5 2 2 | 288 243 | (+) 41571 | -0.003703 | | 3 2 3 2 | 2 7 2 2 | 286 245 | (+) 41000 | -0.004668 | | 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | -0.012259 | | 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | -0.005714 | | 2 2 1 1 | 2 1 4 4 | 71 70 | (-) 49833 | -0.003581 | | 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | -0.003579 | | 2 2 1 1 | 5 2 5 4 | 97 71 | (-) 52005 | 0.005166 | | 1 2 2 1 | 2 2 2 4 | 160 71 | (-) 60069 | 0.003861 | | 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | -0.005465 | | 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | -0.012290 | | 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | -0.003778 | | 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | 0.006275 | | 1 2 2 1 | 4 2 2 5 | 162 94 | (-) 60413 | 0.010055 | | 1 2 2 1 | 7 2 2 5 | 165 94 | (-) 60902 | -0.003876 | | 1 2 2 1 | 10 2 2 5 | 168 94 | (-) 61400 | -0.006299 | | 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | -0.007570 | | 1 2 2 1 | 13 2 2 5 | 171 94 | (-) 61907 | -0.003954 | | 4 2 3 1 | 1 2 2 4 | 213 71 | (+) 69927 | 0.004140 | | 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | 0.012290 | | 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | -0.006275 | | 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | -0.010055 | | 4 2 3 1 | 2 2 2 5 | 214 94 | (-) 70163 | 0.006299 | | 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | 0.007570 | | 1 1 2 2 | 11 4 2 2 | 169 162 | (-) 61636 | -0.003622 | | 4 1 3 2 | 2 4 2 2 | 214 162 | (+) 70231 | -0.003738 | | 4 1 3 2 | 3 4 2 2 | 215 162 | (+) 70445 | -0.010047 | | 4 1 3 2 | 1 10 2 2 | 213 168 | (+) 70024 | -0.003738 | | 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | -0.010047 | | 4 4 3 3 | 3 1 2 2 | 215 213 | (-) 70496 | -0.003622 | | 3 3 1 1 | 2 1 4 4 | 71 70 | (-) 74809 | -0.003581 | | 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | -0.003579 | | 3 3 1 1 | 5 2 5 4 | 97 71 | (-) 76981 | 0.005166 | | 4 3 2 1 | 1 2 2 4 | 127 71 | (+) 80326 | 0.004140 | | 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | 0.012290 | | 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | -0.006275 | | 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | -0.010055 | | 4 3 2 1 | 2 2 2 5 | 128 94 | (-) 80476 | 0.006299 | | 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | 0.007570 | | 1 3 3 1 | 2 2 2 4 | 182 71 | (-) 88796 | 0.003861 | | 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | -0.005465 | | 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | 0.012290 | | 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | -0.003778 | | 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | -0.006275 | | 1 3 3 1 | 4 2 2 5 | 184 94 | (-) 89184 | -0.010055 | | 1 3 3 1 | 7 2 2 5 | 187 94 | (-) 89739 | -0.003876 | | 1 3 3 1 | 10 2 2 5 | 190 94 | (-) 90303 | 0.006299 | | 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | 0.007570 | | 1 3 3 1 | 13 2 2 5 | 193 94 | (-) 90876 | -0.003954 | | 4 4 2 2 | 3 1 2 2 | 129 127 | (-) 80637 | -0.003622 | | 1 1 3 3 | 11 4 2 2 | 191 184 | (-) 90583 | -0.003622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9178 Printed all single excitations greater than 0.199278 Printed all double excitations greater than 0.003396 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 101465 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 0.3787167828 10.3054078823 2 0.4549900132 12.3809080600 3 0.5200786970 14.1520612424 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.037560774543749 @@ 2 2 -458.961287544132063 @@ 2 3 -458.896198860340519 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4023 % Double Excitation Contribution : 3.5977 % ||T1||/||T2|| : 5.1764 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.955106 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.080855 | | 1 2 2 2 | 19 4 1 1 | 134 219 | 48748 | -0.039500 | | 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.056674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.196369 Printed all double excitations greater than 0.037935 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4234 % Double Excitation Contribution : 3.5766 % ||T1||/||T2|| : 5.1922 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.878670 | | 1 2 | 3 2 | 161 | | -0.335669 | | 1 2 | 5 2 | 163 | | -0.197838 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.045151 | | 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | -0.051125 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.060859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.196391 Printed all double excitations greater than 0.037824 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2951 % Double Excitation Contribution : 3.7049 % ||T1||/||T2|| : 5.0982 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.398735 | | 1 2 | 3 2 | 161 | | 0.836323 | | 1 2 | 5 2 | 163 | | 0.228848 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.056697 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.039500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.196260 Printed all double excitations greater than 0.038496 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202707 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 0.3671298756 9.9901120986 2 0.4264259806 11.6036411941 3 0.5027792040 13.6813180923 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.049147681749105 @@ 2 2 -458.989851576738658 @@ 2 3 -458.913498353319596 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0163 % Double Excitation Contribution (+/-): 0.2135 % / 0.7701 % ||T1||/||T2|| : 10.0330 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.937241 | | 1 2 | 3 2 | 161 | | 0.296388 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.030733 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.028114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.199014 Printed all double excitations greater than 0.019836 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1379 % Double Excitation Contribution (+/-): 0.1647 % / 0.6974 % ||T1||/||T2|| : 10.7237 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.219094 | | 1 2 | 2 2 | 160 | | 0.758321 | | 1 2 | 3 2 | 161 | | -0.484984 | | 1 2 | 5 2 | 163 | | -0.307593 | +-----------------------------------------------------------------------------+ | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.024140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.199136 Printed all double excitations greater than 0.018570 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9927 % Double Excitation Contribution (+/-): 0.2053 % / 0.8020 % ||T1||/||T2|| : 9.9133 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.601963 | | 1 2 | 3 2 | 161 | | 0.721972 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.021291 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.024746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9406 Printed all single excitations greater than 0.198990 Printed all double excitations greater than 0.020073 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 101465 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 0.3787167828 10.3054078823 2 0.4549900132 12.3809080600 3 0.5200786970 14.1520612424 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.037560774544318 @@ 3 2 -458.961287544132404 @@ 3 3 -458.896198860340519 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4023 % Double Excitation Contribution : 3.5977 % ||T1||/||T2|| : 5.1764 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.955106 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.080855 | | 3 2 1 2 | 21 12 1 2 | 21 250 | 55548 | -0.039500 | | 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.056674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.196369 Printed all double excitations greater than 0.037935 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4234 % Double Excitation Contribution : 3.5766 % ||T1||/||T2|| : 5.1922 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.878670 | | 1 3 | 3 2 | 183 | | -0.335669 | | 1 3 | 5 2 | 185 | | -0.197838 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.045151 | | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.060859 | | 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | -0.051125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.196391 Printed all double excitations greater than 0.037824 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2951 % Double Excitation Contribution : 3.7049 % ||T1||/||T2|| : 5.0982 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.398735 | | 1 3 | 3 2 | 183 | | 0.836323 | | 1 3 | 5 2 | 185 | | 0.228848 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.039500 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.056697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.196260 Printed all double excitations greater than 0.038496 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202707 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 0.3671298755 9.9901120985 2 0.4264259806 11.6036411941 3 0.5027792040 13.6813180923 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.049147681749787 @@ 3 2 -458.989851576739341 @@ 3 3 -458.913498353320392 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0163 % Double Excitation Contribution (+/-): 0.2135 % / 0.7701 % ||T1||/||T2|| : 10.0330 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.937241 | | 1 3 | 3 2 | 183 | | 0.296388 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.030733 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.028114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.199014 Printed all double excitations greater than 0.019836 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1379 % Double Excitation Contribution (+/-): 0.1647 % / 0.6974 % ||T1||/||T2|| : 10.7237 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.219094 | | 1 3 | 2 2 | 182 | | 0.758321 | | 1 3 | 3 2 | 183 | | -0.484984 | | 1 3 | 5 2 | 185 | | -0.307593 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.024140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.199136 Printed all double excitations greater than 0.018570 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9927 % Double Excitation Contribution (+/-): 0.2053 % / 0.8020 % ||T1||/||T2|| : 9.9133 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.601963 | | 1 3 | 3 2 | 183 | | 0.721972 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.021291 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.024746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9406 Printed all single excitations greater than 0.198990 Printed all double excitations greater than 0.020073 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 95005 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 0.5235687164 14.2470295025 2 0.5271429596 14.3442896083 3 0.5834279456 15.8758819857 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -458.892708840891942 @@ 4 2 -458.889134597660131 @@ 4 3 -458.832849611729614 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2651 % Double Excitation Contribution : 3.7349 % ||T1||/||T2|| : 5.0769 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.687803 | | 3 2 | 1 2 | 79 | | 0.687803 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.057181 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.048424 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.048424 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.057181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.196230 Printed all double excitations greater than 0.038652 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4618 % Double Excitation Contribution : 3.5382 % ||T1||/||T2|| : 5.2214 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | -0.685926 | | 3 2 | 1 2 | 79 | | 0.685926 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.045449 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.045449 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.045449 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.045449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.196430 Printed all double excitations greater than 0.037620 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4430 % Double Excitation Contribution : 3.5570 % ||T1||/||T2|| : 5.2070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 126 | | -0.685539 | | 3 2 | 2 2 | 80 | | 0.685535 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.008272 | | 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.009749 | | 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.008273 | | 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.009749 | | 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | -0.009837 | | 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.026907 | | 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.014846 | | 1 2 3 1 | 30 2 1 4 | 167 71 | 15777 | -0.007912 | | 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | 0.013787 | | 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.026907 | | 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.013787 | | 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | -0.011141 | | 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | 0.015608 | | 1 2 3 1 | 25 2 1 5 | 162 94 | 20901 | 0.025760 | | 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | 0.012614 | | 1 2 3 1 | 31 2 1 5 | 168 94 | 20907 | -0.013600 | | 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | -0.015465 | | 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | -0.025760 | | 1 2 3 1 | 34 2 2 5 | 214 94 | 20953 | 0.013601 | | 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.015465 | | 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.026908 | | 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | 0.025760 | | 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.013787 | | 3 1 1 2 | 2 13 5 1 | 94 128 | 28415 | -0.013601 | | 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.015465 | | 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | 0.011141 | | 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | 0.009837 | | 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | -0.015608 | | 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | -0.026908 | | 3 1 1 2 | 2 26 5 2 | 94 184 | 40903 | 0.025761 | | 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.014846 | | 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.012614 | | 3 1 1 2 | 2 31 4 2 | 71 189 | 41995 | 0.007912 | | 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | 0.013787 | | 3 1 1 2 | 2 32 5 2 | 94 190 | 42241 | -0.013601 | | 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | -0.015465 | | 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | -0.009196 | | 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.012890 | | 1 1 3 2 | 28 12 1 1 | 165 127 | 28263 | -0.015089 | | 1 1 3 2 | 34 12 1 1 | 171 127 | 28269 | -0.008786 | | 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | -0.007684 | | 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | 0.007684 | | 1 1 3 2 | 25 23 1 2 | 162 181 | 40302 | -0.009196 | | 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | 0.009196 | | 1 1 3 2 | 25 25 1 2 | 162 183 | 40748 | -0.012890 | | 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.012890 | | 1 1 3 2 | 22 26 1 2 | 159 184 | 40968 | -0.009196 | | 1 1 3 2 | 24 26 1 2 | 161 184 | 40970 | -0.012890 | | 1 1 3 2 | 28 26 1 2 | 165 184 | 40974 | -0.015089 | | 1 1 3 2 | 32 26 1 2 | 169 184 | 40978 | 0.007684 | | 1 1 3 2 | 34 26 1 2 | 171 184 | 40980 | -0.008786 | | 1 1 3 2 | 25 29 1 2 | 162 187 | 41640 | -0.015089 | | 1 1 3 2 | 33 29 2 2 | 213 187 | 41691 | 0.015089 | | 1 1 3 2 | 25 33 1 2 | 162 191 | 42532 | -0.007684 | | 1 1 3 2 | 25 35 1 2 | 162 193 | 42978 | -0.008786 | | 1 1 3 2 | 33 35 2 2 | 213 193 | 43029 | 0.008786 | | 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.008811 | | 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | -0.013535 | | 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.019457 | | 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | 0.010603 | | 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | -0.011066 | | 4 1 1 1 | 11 38 3 4 | 33 167 | 74164 | -0.009846 | | 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | -0.008811 | | 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | 0.007781 | | 4 1 1 1 | 8 40 4 4 | 41 169 | 74466 | 0.010015 | | 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.018106 | | 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.011634 | | 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | -0.009666 | | 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | -0.018189 | | 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.013105 | | 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.016962 | | 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.010297 | | 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | 0.019457 | | 3 1 2 1 | 12 10 2 3 | 90 96 | 63784 | -0.009846 | | 3 1 2 1 | 23 36 1 4 | 78 165 | 73915 | -0.009981 | | 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.028617 | | 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | -0.014810 | | 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.014071 | | 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | 0.018189 | | 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.011152 | | 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | 0.008618 | | 3 1 2 1 | 15 5 2 5 | 93 177 | 75694 | 0.007831 | | 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.016962 | | 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.010297 | | 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | -0.019457 | | 2 1 3 1 | 12 10 2 3 | 136 96 | 63830 | 0.009846 | | 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.008811 | | 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.016962 | | 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.013658 | | 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | -0.008239 | | 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | 0.010297 | | 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.013333 | | 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.009330 | | 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | -0.018189 | | 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | -0.010028 | | 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | 0.008262 | | 2 1 3 1 | 8 1 2 5 | 132 173 | 75145 | -0.008323 | | 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | 0.018189 | | 2 2 3 2 | 10 23 2 2 | 134 261 | 88083 | 0.009981 | | 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | 0.013535 | | 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | 0.019457 | | 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | -0.010603 | | 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | 0.011066 | | 4 3 1 3 | 10 2 4 1 | 43 263 | 88286 | -0.009846 | | 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | -0.008811 | | 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | 0.014810 | | 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.014071 | | 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | -0.018189 | | 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.011152 | | 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | -0.007781 | | 4 3 1 3 | 7 4 5 1 | 51 265 | 88588 | -0.010015 | | 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | 0.010028 | | 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | -0.008262 | | 4 3 1 3 | 8 9 4 1 | 41 270 | 89313 | 0.008323 | | 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | 0.018189 | | 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | -0.018189 | | 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.013105 | | 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.013333 | | 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | -0.008618 | | 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.016962 | | 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.013658 | | 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | 0.008239 | | 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | 0.010297 | | 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.009330 | | 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | 0.018189 | | 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.028618 | | 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.018106 | | 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.011635 | | 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | 0.009666 | | 2 3 3 3 | 2 12 1 1 | 103 273 | 89816 | -0.007831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.196411 Printed all double excitations greater than 0.007544 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 189863 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 0.5125176346 13.9463142693 2 0.5278123923 14.3625057990 3 0.5575279556 15.1711074070 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -458.903759922705092 @@ 4 2 -458.888465164951356 @@ 4 3 -458.858749601722252 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0784 % Double Excitation Contribution (+/-): 0.1689 % / 0.7527 % ||T1||/||T2|| : 10.3688 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.689398 | | 3 2 | 1 2 | 79 | | 0.689398 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.021456 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.021456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.199076 Printed all double excitations greater than 0.019200 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9037 % Double Excitation Contribution (+/-): 0.1835 % / 0.9128 % ||T1||/||T2|| : 9.4983 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | -0.696145 | | 3 2 | 1 2 | 79 | | 0.696145 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.027444 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.027444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198901 Printed all double excitations greater than 0.020941 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2389 % Double Excitation Contribution (+/-): 0.1239 % / 0.6371 % ||T1||/||T2|| : 11.4190 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 126 | | 0.687084 | | 3 2 | 2 2 | 80 | | 0.687085 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | 0.003759 | | 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | -0.003759 | | 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | 0.004544 | | 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005019 | | 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | -0.004544 | | 3 2 1 1 | 5 2 5 5 | 97 94 | (-) 20836 | 0.003593 | | 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005019 | | 3 2 1 1 | 2 5 5 5 | 94 97 | (-) 21502 | -0.003593 | | 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | -0.003694 | | 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | 0.004883 | | 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | 0.006551 | | 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.003831 | | 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | -0.004694 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.003813 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.013423 | | 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.006922 | | 1 2 3 1 | 25 2 1 5 | 162 94 | (-) 20901 | -0.005389 | | 1 2 3 1 | 28 2 1 5 | 165 94 | (-) 20904 | 0.003581 | | 1 2 3 1 | 34 2 1 5 | 171 94 | (-) 20910 | 0.003789 | | 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | -0.004470 | | 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | 0.011999 | | 1 2 3 1 | 34 2 2 5 | 214 94 | (-) 20953 | -0.006724 | | 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.007255 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.003813 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.013423 | | 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | -0.004471 | | 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | -0.011999 | | 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.006922 | | 3 1 1 2 | 2 13 5 1 | 94 128 | (-) 28415 | 0.006724 | | 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.007255 | | 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | 0.003694 | | 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | -0.004883 | | 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | 0.006551 | | 3 1 1 2 | 2 26 5 2 | 94 184 | (-) 40903 | -0.005389 | | 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.003831 | | 3 1 1 2 | 2 29 5 2 | 94 187 | (-) 41572 | -0.003581 | | 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | -0.004694 | | 3 1 1 2 | 2 35 5 2 | 94 193 | (-) 42910 | -0.003789 | | 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | 0.005324 | | 1 1 3 2 | 35 12 2 1 | 215 127 | (-) 28313 | 0.003584 | | 1 1 3 2 | 25 14 1 1 | 162 129 | (-) 28706 | 0.004880 | | 1 1 3 2 | 33 14 2 1 | 213 129 | (-) 28757 | -0.003584 | | 1 1 3 2 | 25 23 1 2 | 162 181 | (-) 40302 | -0.005258 | | 1 1 3 2 | 25 25 1 2 | 162 183 | (-) 40748 | -0.006949 | | 1 1 3 2 | 22 26 1 2 | 159 184 | (+) 40968 | -0.004699 | | 1 1 3 2 | 22 26 1 2 | 159 184 | (-) 40968 | -0.005258 | | 1 1 3 2 | 23 26 1 2 | 160 184 | (+) 40969 | 0.003835 | | 1 1 3 2 | 24 26 1 2 | 161 184 | (+) 40970 | -0.005476 | | 1 1 3 2 | 24 26 1 2 | 161 184 | (-) 40970 | -0.006949 | | 1 1 3 2 | 28 26 1 2 | 165 184 | (-) 40974 | -0.007653 | | 1 1 3 2 | 32 26 1 2 | 169 184 | (-) 40978 | 0.004028 | | 1 1 3 2 | 34 26 1 2 | 171 184 | (-) 40980 | -0.004516 | | 1 1 3 2 | 35 26 2 2 | 215 184 | (-) 41024 | 0.004880 | | 1 1 3 2 | 25 29 1 2 | 162 187 | (+) 41640 | 0.006178 | | 1 1 3 2 | 25 29 1 2 | 162 187 | (-) 41640 | -0.007653 | | 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | 0.004937 | | 1 1 3 2 | 25 33 1 2 | 162 191 | (-) 42532 | -0.004028 | | 1 1 3 2 | 26 33 1 2 | 163 191 | (+) 42533 | 0.004099 | | 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | 0.005324 | | 1 1 3 2 | 25 35 1 2 | 162 193 | (-) 42978 | -0.004516 | | 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | 0.006534 | | 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | -0.004984 | | 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | -0.003739 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.003872 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | -0.009969 | | 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | -0.005340 | | 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | 0.005488 | | 4 1 1 1 | 11 38 3 4 | 33 167 | (-) 74164 | 0.004993 | | 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | 0.004591 | | 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | -0.003934 | | 4 1 1 1 | 8 40 4 4 | 41 169 | (-) 74466 | -0.005066 | | 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.006802 | | 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | -0.005862 | | 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | 0.004945 | | 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | 0.004757 | | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.004106 | | 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.014305 | | 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.005026 | | 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | 0.006636 | | 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.005847 | | 3 1 2 1 | 18 38 2 4 | 96 167 | (-) 74227 | 0.003607 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.003732 | | 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | -0.004531 | | 3 1 2 1 | 15 5 2 5 | 93 177 | (-) 75694 | -0.004029 | | 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.003672 | | 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.004619 | | 2 1 3 1 | 23 36 1 4 | 124 165 | (-) 73961 | 0.003536 | | 2 1 3 1 | 3 36 2 4 | 127 165 | (+) 73964 | -0.003703 | | 2 1 3 1 | 7 37 2 4 | 131 166 | (+) 74115 | 0.005173 | | 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | 0.008726 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.006888 | | 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | 0.004127 | | 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | -0.005216 | | 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.006949 | | 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004377 | | 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | 0.004752 | | 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.009203 | | 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.004985 | | 2 1 3 1 | 19 3 2 5 | 143 175 | (-) 75450 | -0.003662 | | 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.003672 | | 3 2 2 2 | 10 23 2 2 | 88 261 | (-) 88037 | 0.003536 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.004106 | | 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | 0.006534 | | 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | -0.004984 | | 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | -0.003739 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | 0.003872 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.009969 | | 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | -0.005340 | | 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | 0.005488 | | 4 3 1 3 | 10 2 4 1 | 43 263 | (-) 88286 | -0.004993 | | 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | -0.004591 | | 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.005026 | | 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | 0.006636 | | 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.005847 | | 4 3 1 3 | 5 3 1 1 | 5 264 | (-) 88395 | 0.003607 | | 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | -0.003934 | | 4 3 1 3 | 7 4 5 1 | 51 265 | (-) 88588 | -0.005066 | | 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.004985 | | 4 3 1 3 | 8 11 5 1 | 52 272 | (-) 89618 | -0.003662 | | 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | 0.004757 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.004619 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.006949 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.003732 | | 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | -0.004531 | | 2 3 3 3 | 17 1 2 1 | 141 262 | (+) 88237 | -0.005173 | | 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.008726 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.006888 | | 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | 0.004127 | | 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | 0.005216 | | 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | 0.004752 | | 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.009203 | | 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.014305 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004377 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.006802 | | 2 3 3 3 | 15 8 2 1 | 139 269 | (+) 89264 | 0.003703 | | 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | -0.005862 | | 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | 0.004945 | | 2 3 3 3 | 2 12 1 1 | 103 273 | (-) 89816 | -0.004029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.199237 Printed all double excitations greater than 0.003490 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 307 Number of t2 amplitudes : 108108 Total number of amplitudes in ccsd : 108415 Iter. 1: Coupled cluster RSTAR energy : -459.4162775572993951 Iter. 1: Coupled cluster CC3 energy : -459.4263215143278103 Iter. 2: Coupled cluster CC3 energy : -459.4266947032597841 Iter. 3: Coupled cluster CC3 energy : -459.4268409654667380 Iter. 4: Coupled cluster CC3 energy : -459.4268428218469467 Iter. 5: Coupled cluster CC3 energy : -459.4268388176326994 Iter. 6: Coupled cluster CC3 energy : -459.4268394897108010 Iter. 7: Coupled cluster CC3 energy : -459.4268395346068132 Iter. 8: Coupled cluster CC3 energy : -459.4268395342762688 CC3 energy converged to within 0.10D-07 is -459.426839534276 Final 2-norm of the CC vector function: 6.42553376D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.0351469041 Total RSTAR energy: -459.4162775573 Total CC3 energy: -459.4268395343 +--------------------------------------------+ ! 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: 108415 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= 0.569146 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5212877289 14.1849606745 2 0.5596113664 15.2277998993 3 0.5650056836 15.3745867386 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -458.905551805394282 @@ 1 2 -458.867228167880569 @@ 1 3 -458.861833850626454 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2904 % Double Excitation Contribution : 3.7096 % ||T1||/||T2|| : 5.0948 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | -0.688052 | | 3 3 | 1 2 | 285 | | 0.688052 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.059658 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.059658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.196255 Printed all double excitations greater than 0.038520 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3215 % Double Excitation Contribution : 6.6785 % ||T1||/||T2|| : 3.7381 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.847503 | | 1 1 | 3 5 | 175 | | 0.194600 | | 2 2 | 1 2 | 239 | | -0.261879 | | 3 3 | 1 2 | 285 | | -0.261879 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.058842 | | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.067865 | | 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | 0.058502 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.067865 | | 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | 0.058502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.193206 Printed all double excitations greater than 0.051686 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0484 % Double Excitation Contribution : 5.9516 % ||T1||/||T2|| : 3.9752 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.378856 | | 1 1 | 2 5 | 174 | | 0.261693 | | 2 2 | 1 2 | 239 | | 0.596443 | | 3 3 | 1 2 | 285 | | 0.596443 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.052762 | | 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.081228 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.052762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.193957 Printed all double excitations greater than 0.048792 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= 0.565006 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.521290 14.185013 2 0.559617 15.227961 3 0.565007 15.374610 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 -458.861832987458968 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2904 % Double Excitation Contribution : 3.7096 % ||T1||/||T2|| : 5.0948 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | -0.688052 | | 3 3 | 1 2 | 285 | | 0.688052 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.059658 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.059658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.196255 Printed all double excitations greater than 0.038520 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3242 % Double Excitation Contribution : 6.6758 % ||T1||/||T2|| : 3.7389 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.847447 | | 1 1 | 3 5 | 175 | | 0.194585 | | 2 2 | 1 2 | 239 | | -0.261985 | | 3 3 | 1 2 | 285 | | -0.261985 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.058825 | | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.067838 | | 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | 0.058488 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.067838 | | 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | 0.058488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.193209 Printed all double excitations greater than 0.051675 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0476 % Double Excitation Contribution : 5.9524 % ||T1||/||T2|| : 3.9749 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.379068 | | 1 1 | 2 5 | 174 | | 0.261662 | | 2 2 | 1 2 | 239 | | 0.596379 | | 3 3 | 1 2 | 285 | | 0.596379 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.052757 | | 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.081219 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.052757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.193956 Printed all double excitations greater than 0.048795 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= 0.559617 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.521292 14.185080 2 0.559619 15.228021 Converged root to diff. -0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -458.867220047023011 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2904 % Double Excitation Contribution : 3.7096 % ||T1||/||T2|| : 5.0948 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | -0.688052 | | 3 3 | 1 2 | 285 | | 0.688052 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.059658 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.059658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.196255 Printed all double excitations greater than 0.038520 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3242 % Double Excitation Contribution : 6.6758 % ||T1||/||T2|| : 3.7389 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.847447 | | 1 1 | 3 5 | 175 | | 0.194585 | | 2 2 | 1 2 | 239 | | -0.261985 | | 3 3 | 1 2 | 285 | | -0.261985 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.058825 | | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.067838 | | 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | 0.058488 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.067838 | | 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | 0.058488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.193209 Printed all double excitations greater than 0.051675 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.521292 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.521344 14.186492 Converged root to diff. -0.000052 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -458.905495546839688 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3008 % Double Excitation Contribution : 3.6992 % ||T1||/||T2|| : 5.1022 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | -0.688091 | | 3 3 | 1 2 | 285 | | 0.688091 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.059523 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.059523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.196266 Printed all double excitations greater than 0.038467 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216523 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= 0.524824 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4912566523 13.3677735104 2 0.5108233888 13.9002114958 3 0.5244773732 14.2717553113 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -458.935582882014046 @@ 1 2 -458.916016145484548 @@ 1 3 -458.902362161087240 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1592 % Double Excitation Contribution (+/-): 0.3408 % / 0.5000 % ||T1||/||T2|| : 10.8597 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.663214 | | 3 3 | 1 2 | 285 | | 0.663214 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.037431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9387 Printed all single excitations greater than 0.199157 Printed all double excitations greater than 0.018339 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8803 % Double Excitation Contribution (+/-): 0.2045 % / 0.9152 % ||T1||/||T2|| : 9.3972 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | -0.689478 | | 3 3 | 1 2 | 285 | | 0.689478 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.046418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.198877 Printed all double excitations greater than 0.021163 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1591 % Double Excitation Contribution (+/-): 0.1927 % / 0.6483 % ||T1||/||T2|| : 10.8589 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | -0.215015 | | 1 1 | 3 5 | 175 | | -0.205399 | | 2 2 | 2 2 | 240 | | 0.644566 | | 3 3 | 2 2 | 286 | | 0.644566 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | 0.005832 | | 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | -0.004166 | | 1 1 1 1 | 3 2 5 5 | 175 174 | (-) 15399 | -0.004177 | | 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | 0.003879 | | 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | -0.004841 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | 0.004915 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | 0.005415 | | 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | -0.004675 | | 2 1 2 1 | 2 4 2 4 | 240 133 | (+) 28813 | 0.004429 | | 2 1 2 1 | 2 5 2 4 | 240 134 | (-) 28814 | 0.007385 | | 2 1 2 1 | 2 9 2 4 | 240 138 | (-) 28818 | 0.003995 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.004652 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.009004 | | 2 1 2 1 | 2 1 2 5 | 240 173 | (+) 28853 | -0.003926 | | 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.007511 | | 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.005649 | | 2 1 2 1 | 1 2 2 5 | 239 174 | (-) 28615 | 0.003895 | | 2 1 2 1 | 2 2 2 5 | 240 174 | (-) 28854 | 0.009715 | | 2 1 2 1 | 1 3 2 5 | 239 175 | (-) 28616 | -0.004578 | | 2 1 2 1 | 2 3 2 5 | 240 175 | (-) 28855 | -0.007165 | | 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | 0.004115 | | 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | -0.004823 | | 2 1 2 1 | 4 3 2 5 | 242 175 | (-) 29336 | 0.003672 | | 2 1 2 1 | 5 3 2 5 | 243 175 | (-) 29578 | 0.004517 | | 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | -0.005415 | | 2 1 2 1 | 2 5 2 5 | 240 177 | (-) 28857 | -0.003871 | | 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | 0.003745 | | 2 1 2 1 | 3 5 2 5 | 241 177 | (-) 29097 | -0.005176 | | 2 1 2 1 | 7 5 2 5 | 245 177 | (-) 30067 | -0.004072 | | 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | 0.005814 | | 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | 0.003879 | | 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | -0.004841 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | 0.004915 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | 0.005415 | | 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | -0.004675 | | 3 1 3 1 | 2 4 2 4 | 286 133 | (+) 40888 | -0.004429 | | 3 1 3 1 | 2 5 2 4 | 286 134 | (-) 40889 | 0.007385 | | 3 1 3 1 | 2 9 2 4 | 286 138 | (-) 40893 | 0.003995 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.004652 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.009004 | | 3 1 3 1 | 2 1 2 5 | 286 173 | (+) 40928 | -0.003926 | | 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.007511 | | 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.005649 | | 3 1 3 1 | 1 2 2 5 | 285 174 | (-) 40644 | 0.003895 | | 3 1 3 1 | 2 2 2 5 | 286 174 | (-) 40929 | 0.009715 | | 3 1 3 1 | 1 3 2 5 | 285 175 | (-) 40645 | -0.004578 | | 3 1 3 1 | 2 3 2 5 | 286 175 | (-) 40930 | -0.007165 | | 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | 0.004115 | | 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | -0.004823 | | 3 1 3 1 | 4 3 2 5 | 288 175 | (-) 41503 | 0.003672 | | 3 1 3 1 | 5 3 2 5 | 289 175 | (-) 41791 | 0.004517 | | 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | -0.005415 | | 3 1 3 1 | 2 5 2 5 | 286 177 | (-) 40932 | -0.003871 | | 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | 0.003745 | | 3 1 3 1 | 3 5 2 5 | 287 177 | (-) 41218 | -0.005176 | | 3 1 3 1 | 7 5 2 5 | 291 177 | (-) 42372 | -0.004072 | | 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | 0.005814 | | 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | -0.013627 | | 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | -0.006038 | | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.009631 | | 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | 0.006624 | | 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | -0.009033 | | 3 2 3 2 | 5 1 2 2 | 289 239 | (+) 41855 | 0.004684 | | 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | 0.006624 | | 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | 0.009033 | | 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | -0.007716 | | 3 2 3 2 | 4 2 2 2 | 288 240 | (+) 41568 | -0.003865 | | 3 2 3 2 | 4 2 2 2 | 288 240 | (-) 41568 | -0.004312 | | 3 2 3 2 | 7 2 2 2 | 291 240 | (+) 42435 | -0.004870 | | 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | -0.007716 | | 3 2 3 2 | 2 4 2 2 | 286 242 | (+) 40997 | -0.003865 | | 3 2 3 2 | 2 4 2 2 | 286 242 | (-) 40997 | 0.004312 | | 3 2 3 2 | 5 4 2 2 | 289 242 | (+) 41858 | -0.003877 | | 3 2 3 2 | 1 5 2 2 | 285 243 | (+) 40713 | 0.004684 | | 3 2 3 2 | 4 5 2 2 | 288 243 | (+) 41571 | -0.003877 | | 3 2 3 2 | 2 7 2 2 | 286 245 | (+) 41000 | -0.004870 | | 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | -0.013627 | | 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | -0.006038 | | 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | -0.003713 | | 2 2 1 1 | 5 2 5 4 | 97 71 | (-) 52005 | 0.005349 | | 1 2 2 1 | 2 2 2 4 | 160 71 | (-) 60069 | 0.004127 | | 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | -0.006000 | | 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | -0.013177 | | 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | -0.003981 | | 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | 0.006519 | | 1 2 2 1 | 4 2 2 5 | 162 94 | (-) 60413 | 0.010924 | | 1 2 2 1 | 7 2 2 5 | 165 94 | (-) 60902 | -0.004188 | | 1 2 2 1 | 10 2 2 5 | 168 94 | (-) 61400 | -0.006557 | | 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | -0.007892 | | 1 2 2 1 | 13 2 2 5 | 171 94 | (-) 61907 | -0.004090 | | 4 2 3 1 | 1 2 2 4 | 213 71 | (+) 69927 | 0.004429 | | 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | 0.013177 | | 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | -0.006519 | | 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | -0.010924 | | 4 2 3 1 | 2 2 2 5 | 214 94 | (-) 70163 | 0.006557 | | 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | 0.007892 | | 1 1 2 2 | 11 4 2 2 | 169 162 | (-) 61636 | -0.003727 | | 4 1 3 2 | 2 4 2 2 | 214 162 | (+) 70231 | -0.003853 | | 4 1 3 2 | 3 4 2 2 | 215 162 | (+) 70445 | -0.010597 | | 4 1 3 2 | 1 10 2 2 | 213 168 | (+) 70024 | -0.003853 | | 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | -0.010597 | | 4 4 3 3 | 3 1 2 2 | 215 213 | (-) 70496 | -0.003727 | | 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | -0.003713 | | 3 3 1 1 | 5 2 5 4 | 97 71 | (-) 76981 | 0.005349 | | 4 3 2 1 | 1 2 2 4 | 127 71 | (+) 80326 | 0.004429 | | 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | 0.013177 | | 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | -0.006519 | | 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | -0.010924 | | 4 3 2 1 | 2 2 2 5 | 128 94 | (-) 80476 | 0.006557 | | 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | 0.007892 | | 1 3 3 1 | 2 2 2 4 | 182 71 | (-) 88796 | 0.004127 | | 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | -0.006000 | | 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | 0.013177 | | 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | -0.003981 | | 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | -0.006519 | | 1 3 3 1 | 4 2 2 5 | 184 94 | (-) 89184 | -0.010924 | | 1 3 3 1 | 7 2 2 5 | 187 94 | (-) 89739 | -0.004188 | | 1 3 3 1 | 10 2 2 5 | 190 94 | (-) 90303 | 0.006557 | | 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | 0.007892 | | 1 3 3 1 | 13 2 2 5 | 193 94 | (-) 90876 | -0.004090 | | 4 4 2 2 | 3 1 2 2 | 129 127 | (-) 80637 | -0.003727 | | 1 1 3 3 | 11 4 2 2 | 191 184 | (-) 90583 | -0.003727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.199157 Printed all double excitations greater than 0.003668 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= 0.524477 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.491257 13.367772 2 0.510823 13.900209 3 0.524477 14.271756 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 -458.902362118881513 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1592 % Double Excitation Contribution (+/-): 0.3408 % / 0.5000 % ||T1||/||T2|| : 10.8597 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.663214 | | 3 3 | 1 2 | 285 | | 0.663214 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.037431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9387 Printed all single excitations greater than 0.199157 Printed all double excitations greater than 0.018339 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8803 % Double Excitation Contribution (+/-): 0.2045 % / 0.9152 % ||T1||/||T2|| : 9.3972 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | -0.689478 | | 3 3 | 1 2 | 285 | | 0.689478 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.046418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.198877 Printed all double excitations greater than 0.021163 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1591 % Double Excitation Contribution (+/-): 0.1927 % / 0.6483 % ||T1||/||T2|| : 10.8589 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | -0.215015 | | 1 1 | 3 5 | 175 | | -0.205399 | | 2 2 | 2 2 | 240 | | 0.644566 | | 3 3 | 2 2 | 286 | | 0.644566 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | 0.005832 | | 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | -0.004166 | | 1 1 1 1 | 3 2 5 5 | 175 174 | (-) 15399 | -0.004177 | | 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | 0.003879 | | 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | -0.004841 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | 0.004915 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | 0.005415 | | 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | -0.004675 | | 2 1 2 1 | 2 4 2 4 | 240 133 | (+) 28813 | 0.004429 | | 2 1 2 1 | 2 5 2 4 | 240 134 | (-) 28814 | 0.007385 | | 2 1 2 1 | 2 9 2 4 | 240 138 | (-) 28818 | 0.003995 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.004652 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.009004 | | 2 1 2 1 | 2 1 2 5 | 240 173 | (+) 28853 | -0.003926 | | 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.007510 | | 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.005649 | | 2 1 2 1 | 1 2 2 5 | 239 174 | (-) 28615 | 0.003895 | | 2 1 2 1 | 2 2 2 5 | 240 174 | (-) 28854 | 0.009715 | | 2 1 2 1 | 1 3 2 5 | 239 175 | (-) 28616 | -0.004578 | | 2 1 2 1 | 2 3 2 5 | 240 175 | (-) 28855 | -0.007165 | | 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | 0.004115 | | 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | -0.004823 | | 2 1 2 1 | 4 3 2 5 | 242 175 | (-) 29336 | 0.003672 | | 2 1 2 1 | 5 3 2 5 | 243 175 | (-) 29578 | 0.004517 | | 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | -0.005415 | | 2 1 2 1 | 2 5 2 5 | 240 177 | (-) 28857 | -0.003871 | | 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | 0.003745 | | 2 1 2 1 | 3 5 2 5 | 241 177 | (-) 29097 | -0.005176 | | 2 1 2 1 | 7 5 2 5 | 245 177 | (-) 30067 | -0.004072 | | 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | 0.005814 | | 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | 0.003879 | | 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | -0.004841 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | 0.004915 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | 0.005415 | | 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | -0.004675 | | 3 1 3 1 | 2 4 2 4 | 286 133 | (+) 40888 | -0.004429 | | 3 1 3 1 | 2 5 2 4 | 286 134 | (-) 40889 | 0.007385 | | 3 1 3 1 | 2 9 2 4 | 286 138 | (-) 40893 | 0.003995 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.004652 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.009004 | | 3 1 3 1 | 2 1 2 5 | 286 173 | (+) 40928 | -0.003926 | | 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.007510 | | 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.005649 | | 3 1 3 1 | 1 2 2 5 | 285 174 | (-) 40644 | 0.003895 | | 3 1 3 1 | 2 2 2 5 | 286 174 | (-) 40929 | 0.009715 | | 3 1 3 1 | 1 3 2 5 | 285 175 | (-) 40645 | -0.004578 | | 3 1 3 1 | 2 3 2 5 | 286 175 | (-) 40930 | -0.007165 | | 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | 0.004115 | | 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | -0.004823 | | 3 1 3 1 | 4 3 2 5 | 288 175 | (-) 41503 | 0.003672 | | 3 1 3 1 | 5 3 2 5 | 289 175 | (-) 41791 | 0.004517 | | 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | -0.005415 | | 3 1 3 1 | 2 5 2 5 | 286 177 | (-) 40932 | -0.003871 | | 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | 0.003745 | | 3 1 3 1 | 3 5 2 5 | 287 177 | (-) 41218 | -0.005176 | | 3 1 3 1 | 7 5 2 5 | 291 177 | (-) 42372 | -0.004072 | | 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | 0.005814 | | 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | -0.013627 | | 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | -0.006038 | | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.009631 | | 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | 0.006624 | | 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | -0.009033 | | 3 2 3 2 | 5 1 2 2 | 289 239 | (+) 41855 | 0.004684 | | 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | 0.006624 | | 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | 0.009033 | | 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | -0.007716 | | 3 2 3 2 | 4 2 2 2 | 288 240 | (+) 41568 | -0.003865 | | 3 2 3 2 | 4 2 2 2 | 288 240 | (-) 41568 | -0.004312 | | 3 2 3 2 | 7 2 2 2 | 291 240 | (+) 42435 | -0.004870 | | 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | -0.007716 | | 3 2 3 2 | 2 4 2 2 | 286 242 | (+) 40997 | -0.003865 | | 3 2 3 2 | 2 4 2 2 | 286 242 | (-) 40997 | 0.004312 | | 3 2 3 2 | 5 4 2 2 | 289 242 | (+) 41858 | -0.003877 | | 3 2 3 2 | 1 5 2 2 | 285 243 | (+) 40713 | 0.004684 | | 3 2 3 2 | 4 5 2 2 | 288 243 | (+) 41571 | -0.003877 | | 3 2 3 2 | 2 7 2 2 | 286 245 | (+) 41000 | -0.004870 | | 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | -0.013627 | | 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | -0.006038 | | 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | -0.003713 | | 2 2 1 1 | 5 2 5 4 | 97 71 | (-) 52005 | 0.005349 | | 1 2 2 1 | 2 2 2 4 | 160 71 | (-) 60069 | 0.004127 | | 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | -0.006000 | | 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | -0.013177 | | 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | -0.003981 | | 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | 0.006519 | | 1 2 2 1 | 4 2 2 5 | 162 94 | (-) 60413 | 0.010924 | | 1 2 2 1 | 7 2 2 5 | 165 94 | (-) 60902 | -0.004188 | | 1 2 2 1 | 10 2 2 5 | 168 94 | (-) 61400 | -0.006557 | | 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | -0.007892 | | 1 2 2 1 | 13 2 2 5 | 171 94 | (-) 61907 | -0.004090 | | 4 2 3 1 | 1 2 2 4 | 213 71 | (+) 69927 | 0.004429 | | 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | 0.013177 | | 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | -0.006519 | | 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | -0.010924 | | 4 2 3 1 | 2 2 2 5 | 214 94 | (-) 70163 | 0.006557 | | 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | 0.007892 | | 1 1 2 2 | 11 4 2 2 | 169 162 | (-) 61636 | -0.003727 | | 4 1 3 2 | 2 4 2 2 | 214 162 | (+) 70231 | -0.003853 | | 4 1 3 2 | 3 4 2 2 | 215 162 | (+) 70445 | -0.010597 | | 4 1 3 2 | 1 10 2 2 | 213 168 | (+) 70024 | -0.003853 | | 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | -0.010597 | | 4 4 3 3 | 3 1 2 2 | 215 213 | (-) 70496 | -0.003727 | | 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | -0.003713 | | 3 3 1 1 | 5 2 5 4 | 97 71 | (-) 76981 | 0.005349 | | 4 3 2 1 | 1 2 2 4 | 127 71 | (+) 80326 | 0.004429 | | 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | 0.013177 | | 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | -0.006519 | | 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | -0.010924 | | 4 3 2 1 | 2 2 2 5 | 128 94 | (-) 80476 | 0.006557 | | 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | 0.007892 | | 1 3 3 1 | 2 2 2 4 | 182 71 | (-) 88796 | 0.004127 | | 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | -0.006000 | | 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | 0.013177 | | 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | -0.003981 | | 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | -0.006519 | | 1 3 3 1 | 4 2 2 5 | 184 94 | (-) 89184 | -0.010924 | | 1 3 3 1 | 7 2 2 5 | 187 94 | (-) 89739 | -0.004188 | | 1 3 3 1 | 10 2 2 5 | 190 94 | (-) 90303 | 0.006557 | | 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | 0.007892 | | 1 3 3 1 | 13 2 2 5 | 193 94 | (-) 90876 | -0.004090 | | 4 4 2 2 | 3 1 2 2 | 129 127 | (-) 80637 | -0.003727 | | 1 1 3 3 | 11 4 2 2 | 191 184 | (-) 90583 | -0.003727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.199157 Printed all double excitations greater than 0.003668 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= 0.510823 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.491266 13.368017 2 0.510820 13.900114 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 -458.916019738884415 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1598 % Double Excitation Contribution (+/-): 0.3405 % / 0.4996 % ||T1||/||T2|| : 10.8639 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.663219 | | 3 3 | 1 2 | 285 | | 0.663219 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.037405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9387 Printed all single excitations greater than 0.199158 Printed all double excitations greater than 0.018332 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8803 % Double Excitation Contribution (+/-): 0.2045 % / 0.9152 % ||T1||/||T2|| : 9.3972 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | -0.689478 | | 3 3 | 1 2 | 285 | | 0.689478 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.046418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.198877 Printed all double excitations greater than 0.021163 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.491266 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.491262 13.367916 Converged root to diff. 0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -458.935577655803911 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1598 % Double Excitation Contribution (+/-): 0.3405 % / 0.4996 % ||T1||/||T2|| : 10.8639 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.663219 | | 3 3 | 1 2 | 285 | | 0.663219 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.037405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9387 Printed all single excitations greater than 0.199158 Printed all double excitations greater than 0.018332 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 101465 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= 0.520079 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3761017987 10.2342505466 2 0.4528700973 12.3232222140 3 0.5180125394 14.0958382365 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.050737735572397 @@ 2 2 -458.973969437006645 @@ 2 3 -458.908826994827166 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5813 % Double Excitation Contribution : 4.4187 % ||T1||/||T2|| : 4.6509 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.951342 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.093226 | | 1 2 2 2 | 19 4 1 1 | 134 219 | 48748 | -0.042308 | | 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.068742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.195531 Printed all double excitations greater than 0.042041 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7462 % Double Excitation Contribution : 4.2538 % ||T1||/||T2|| : 4.7443 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.879604 | | 1 2 | 3 2 | 161 | | -0.328285 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.054576 | | 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | -0.059058 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.069628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9449 Printed all single excitations greater than 0.195700 Printed all double excitations greater than 0.041249 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6007 % Double Excitation Contribution : 4.3993 % ||T1||/||T2|| : 4.6616 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.387881 | | 1 2 | 3 2 | 161 | | 0.837207 | | 1 2 | 5 2 | 163 | | 0.228631 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.064387 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.044273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.195551 Printed all double excitations greater than 0.041949 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= 0.518013 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.376103 10.234275 2 0.452872 12.323261 3 0.518014 14.095874 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 -458.908825669252622 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5813 % Double Excitation Contribution : 4.4187 % ||T1||/||T2|| : 4.6509 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.951342 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.093227 | | 1 2 2 2 | 19 4 1 1 | 134 219 | 48748 | -0.042308 | | 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.068742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.195531 Printed all double excitations greater than 0.042041 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7462 % Double Excitation Contribution : 4.2538 % ||T1||/||T2|| : 4.7443 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.879606 | | 1 2 | 3 2 | 161 | | -0.328282 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.054577 | | 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | -0.059058 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.069628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9449 Printed all single excitations greater than 0.195700 Printed all double excitations greater than 0.041249 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6007 % Double Excitation Contribution : 4.3993 % ||T1||/||T2|| : 4.6616 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.387874 | | 1 2 | 3 2 | 161 | | 0.837210 | | 1 2 | 5 2 | 163 | | 0.228633 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.064387 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.044272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.195551 Printed all double excitations greater than 0.041949 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= 0.452872 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.376174 10.236229 2 0.452946 12.325296 Converged root to diff. -0.000075 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -458.973893230747251 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6041 % Double Excitation Contribution : 4.3959 % ||T1||/||T2|| : 4.6635 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.951467 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.092844 | | 1 2 2 2 | 19 4 1 1 | 134 219 | 48748 | -0.042253 | | 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.068356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.195555 Printed all double excitations greater than 0.041933 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7627 % Double Excitation Contribution : 4.2373 % ||T1||/||T2|| : 4.7540 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.879714 | | 1 2 | 3 2 | 161 | | -0.328274 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.054307 | | 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | -0.058850 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.069392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9449 Printed all single excitations greater than 0.195717 Printed all double excitations greater than 0.041169 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.376174 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.376256 10.238445 Converged root to diff. -0.000081 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -459.050583609201055 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6284 % Double Excitation Contribution : 4.3716 % ||T1||/||T2|| : 4.6771 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.951597 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.092438 | | 1 2 2 2 | 19 4 1 1 | 134 219 | 48748 | -0.042194 | | 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.067944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.195580 Printed all double excitations greater than 0.041817 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202707 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= 0.502779 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3652473291 9.9388854035 2 0.4253692935 11.5748872774 3 0.5010570209 13.6344551078 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.061592205188560 @@ 2 2 -459.001470240745959 @@ 2 3 -458.925782513338504 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7807 % Double Excitation Contribution (+/-): 0.2747 % / 0.9446 % ||T1||/||T2|| : 9.0010 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.938074 | | 1 2 | 3 2 | 161 | | 0.290989 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.035705 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.024381 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.034054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198777 Printed all double excitations greater than 0.022084 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9702 % Double Excitation Contribution (+/-): 0.2023 % / 0.8275 % ||T1||/||T2|| : 9.8033 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.209089 | | 1 2 | 2 2 | 160 | | 0.764889 | | 1 2 | 3 2 | 161 | | -0.480877 | | 1 2 | 5 2 | 163 | | -0.303435 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.022043 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.028023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198968 Printed all double excitations greater than 0.020296 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7658 % Double Excitation Contribution (+/-): 0.2611 % / 0.9731 % ||T1||/||T2|| : 8.9457 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.594090 | | 1 2 | 3 2 | 161 | | 0.726933 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.025339 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.028437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9396 Printed all single excitations greater than 0.198762 Printed all double excitations greater than 0.022219 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= 0.501057 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.365246 9.938855 2 0.425369 11.574880 3 0.501056 13.634432 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 -458.925783371662646 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7807 % Double Excitation Contribution (+/-): 0.2747 % / 0.9446 % ||T1||/||T2|| : 9.0010 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.938077 | | 1 2 | 3 2 | 161 | | 0.290984 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.035705 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.024381 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.034054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198777 Printed all double excitations greater than 0.022084 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9702 % Double Excitation Contribution (+/-): 0.2023 % / 0.8275 % ||T1||/||T2|| : 9.8033 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.209079 | | 1 2 | 2 2 | 160 | | 0.764893 | | 1 2 | 3 2 | 161 | | -0.480876 | | 1 2 | 5 2 | 163 | | -0.303434 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.022044 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.028023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198968 Printed all double excitations greater than 0.020296 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7658 % Double Excitation Contribution (+/-): 0.2611 % / 0.9731 % ||T1||/||T2|| : 8.9457 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.594083 | | 1 2 | 3 2 | 161 | | 0.726938 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.025339 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.028437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9396 Printed all single excitations greater than 0.198762 Printed all double excitations greater than 0.022219 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= 0.425369 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.365314 9.940700 2 0.425437 11.576741 Converged root to diff. -0.000068 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.001402125607399 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9407 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7881 % Double Excitation Contribution (+/-): 0.2727 % / 0.9392 % ||T1||/||T2|| : 9.0285 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.938126 | | 1 2 | 3 2 | 161 | | 0.290962 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.035530 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.024200 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.033842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198784 Printed all double excitations greater than 0.022017 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9745 % Double Excitation Contribution (+/-): 0.2012 % / 0.8243 % ||T1||/||T2|| : 9.8241 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.209091 | | 1 2 | 2 2 | 160 | | 0.764951 | | 1 2 | 3 2 | 161 | | -0.480855 | | 1 2 | 5 2 | 163 | | -0.303397 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.021944 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.027921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198972 Printed all double excitations greater than 0.020253 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.365314 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.365368 9.942156 Converged root to diff. -0.000053 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -459.061472018672873 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7932 % Double Excitation Contribution (+/-): 0.2713 % / 0.9355 % ||T1||/||T2|| : 9.0478 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.938166 | | 1 2 | 3 2 | 161 | | 0.290937 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.035414 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.024087 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.033707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198790 Printed all double excitations greater than 0.021971 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 101465 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= 0.520079 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3761017987 10.2342505466 2 0.4528700973 12.3232222141 3 0.5180125394 14.0958382364 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.050737735572284 @@ 3 2 -458.973969437004712 @@ 3 3 -458.908826994830918 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5813 % Double Excitation Contribution : 4.4187 % ||T1||/||T2|| : 4.6509 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.951342 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.093226 | | 3 2 1 2 | 21 12 1 2 | 21 250 | 55548 | -0.042308 | | 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.068742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.195531 Printed all double excitations greater than 0.042041 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7462 % Double Excitation Contribution : 4.2538 % ||T1||/||T2|| : 4.7443 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.879604 | | 1 3 | 3 2 | 183 | | -0.328285 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.054576 | | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.069628 | | 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | -0.059058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9449 Printed all single excitations greater than 0.195700 Printed all double excitations greater than 0.041249 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6007 % Double Excitation Contribution : 4.3993 % ||T1||/||T2|| : 4.6616 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.387881 | | 1 3 | 3 2 | 183 | | 0.837207 | | 1 3 | 5 2 | 185 | | 0.228631 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.044273 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.064387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.195551 Printed all double excitations greater than 0.041949 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= 0.518013 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.376103 10.234275 2 0.452872 12.323261 3 0.518014 14.095874 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 -458.908825669255009 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5813 % Double Excitation Contribution : 4.4187 % ||T1||/||T2|| : 4.6509 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.951342 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.093227 | | 3 2 1 2 | 21 12 1 2 | 21 250 | 55548 | -0.042308 | | 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.068742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.195531 Printed all double excitations greater than 0.042041 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7462 % Double Excitation Contribution : 4.2538 % ||T1||/||T2|| : 4.7443 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.879606 | | 1 3 | 3 2 | 183 | | -0.328282 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.054577 | | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.069628 | | 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | -0.059058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9449 Printed all single excitations greater than 0.195700 Printed all double excitations greater than 0.041249 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6007 % Double Excitation Contribution : 4.3993 % ||T1||/||T2|| : 4.6616 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.387874 | | 1 3 | 3 2 | 183 | | 0.837210 | | 1 3 | 5 2 | 185 | | 0.228633 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.044272 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.064387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.195551 Printed all double excitations greater than 0.041949 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= 0.452872 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.376174 10.236229 2 0.452946 12.325296 Converged root to diff. -0.000075 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -458.973893230746398 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6041 % Double Excitation Contribution : 4.3959 % ||T1||/||T2|| : 4.6635 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.951467 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.092844 | | 3 2 1 2 | 21 12 1 2 | 21 250 | 55548 | -0.042253 | | 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.068356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.195555 Printed all double excitations greater than 0.041933 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7627 % Double Excitation Contribution : 4.2373 % ||T1||/||T2|| : 4.7540 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.879714 | | 1 3 | 3 2 | 183 | | -0.328274 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.054307 | | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.069392 | | 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | -0.058850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9449 Printed all single excitations greater than 0.195717 Printed all double excitations greater than 0.041169 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.376174 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.376256 10.238445 Converged root to diff. -0.000081 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -459.050583609200999 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6284 % Double Excitation Contribution : 4.3716 % ||T1||/||T2|| : 4.6771 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.951597 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.092438 | | 3 2 1 2 | 21 12 1 2 | 21 250 | 55548 | -0.042194 | | 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.067944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.195580 Printed all double excitations greater than 0.041817 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202707 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= 0.502779 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3652473291 9.9388854035 2 0.4253692935 11.5748872774 3 0.5010570209 13.6344551079 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.061592205188447 @@ 3 2 -459.001470240745277 @@ 3 3 -458.925782513334980 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7807 % Double Excitation Contribution (+/-): 0.2747 % / 0.9446 % ||T1||/||T2|| : 9.0010 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.938074 | | 1 3 | 3 2 | 183 | | 0.290989 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.035705 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.034054 | | 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.024381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198777 Printed all double excitations greater than 0.022084 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9702 % Double Excitation Contribution (+/-): 0.2023 % / 0.8275 % ||T1||/||T2|| : 9.8033 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.209089 | | 1 3 | 2 2 | 182 | | 0.764889 | | 1 3 | 3 2 | 183 | | -0.480877 | | 1 3 | 5 2 | 185 | | -0.303435 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.022043 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.028023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198968 Printed all double excitations greater than 0.020296 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7658 % Double Excitation Contribution (+/-): 0.2611 % / 0.9731 % ||T1||/||T2|| : 8.9457 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.594090 | | 1 3 | 3 2 | 183 | | 0.726933 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.025339 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.028437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9396 Printed all single excitations greater than 0.198762 Printed all double excitations greater than 0.022219 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= 0.501057 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.365246 9.938855 2 0.425369 11.574880 3 0.501056 13.634432 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 -458.925783371672708 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7807 % Double Excitation Contribution (+/-): 0.2747 % / 0.9446 % ||T1||/||T2|| : 9.0010 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.938077 | | 1 3 | 3 2 | 183 | | 0.290984 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.035705 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.034054 | | 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.024381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198777 Printed all double excitations greater than 0.022084 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9702 % Double Excitation Contribution (+/-): 0.2023 % / 0.8275 % ||T1||/||T2|| : 9.8033 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.209079 | | 1 3 | 2 2 | 182 | | 0.764893 | | 1 3 | 3 2 | 183 | | -0.480876 | | 1 3 | 5 2 | 185 | | -0.303434 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.022044 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.028023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198968 Printed all double excitations greater than 0.020296 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7658 % Double Excitation Contribution (+/-): 0.2611 % / 0.9731 % ||T1||/||T2|| : 8.9457 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.594083 | | 1 3 | 3 2 | 183 | | 0.726938 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.025339 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.028437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9396 Printed all single excitations greater than 0.198762 Printed all double excitations greater than 0.022219 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= 0.425369 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.365314 9.940700 2 0.425437 11.576741 Converged root to diff. -0.000068 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.001402125608195 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9407 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7881 % Double Excitation Contribution (+/-): 0.2727 % / 0.9392 % ||T1||/||T2|| : 9.0285 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.938126 | | 1 3 | 3 2 | 183 | | 0.290962 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.035530 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.033842 | | 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.024200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198784 Printed all double excitations greater than 0.022017 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9745 % Double Excitation Contribution (+/-): 0.2012 % / 0.8243 % ||T1||/||T2|| : 9.8241 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.209091 | | 1 3 | 2 2 | 182 | | 0.764951 | | 1 3 | 3 2 | 183 | | -0.480855 | | 1 3 | 5 2 | 185 | | -0.303397 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.021944 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.027921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198972 Printed all double excitations greater than 0.020253 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.365314 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.365368 9.942156 Converged root to diff. -0.000053 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -459.061472018673214 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7932 % Double Excitation Contribution (+/-): 0.2713 % / 0.9355 % ||T1||/||T2|| : 9.0478 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.938166 | | 1 3 | 3 2 | 183 | | 0.290937 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.035414 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.033707 | | 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.024087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198790 Printed all double excitations greater than 0.021971 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 95005 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= 0.583428 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5212709814 14.1845049531 2 0.5248897058 14.2829754514 3 0.5824384210 15.8489556535 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -458.905568552848763 @@ 4 2 -458.901949828511817 @@ 4 3 -458.844401113237097 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5134 % Double Excitation Contribution : 4.4866 % ||T1||/||T2|| : 4.6140 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.685271 | | 3 2 | 1 2 | 79 | | 0.685271 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.062943 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.055972 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.055972 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.062943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.195462 Printed all double excitations greater than 0.042363 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6946 % Double Excitation Contribution : 4.3054 % ||T1||/||T2|| : 4.7145 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | -0.683538 | | 3 2 | 1 2 | 79 | | 0.683538 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.053140 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.053140 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.053140 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.053140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.195647 Printed all double excitations greater than 0.041499 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9487 % Double Excitation Contribution : 4.0513 % ||T1||/||T2|| : 4.8666 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 126 | | -0.684193 | | 3 2 | 2 2 | 80 | | 0.684193 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.008648 | | 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.009999 | | 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.008648 | | 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.009999 | | 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | -0.010653 | | 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.028688 | | 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.015692 | | 1 2 3 1 | 30 2 1 4 | 167 71 | 15777 | -0.008203 | | 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | 0.014264 | | 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.028688 | | 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.014264 | | 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | -0.012568 | | 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | 0.017533 | | 1 2 3 1 | 25 2 1 5 | 162 94 | 20901 | 0.028080 | | 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | 0.013560 | | 1 2 3 1 | 31 2 1 5 | 168 94 | 20907 | -0.014229 | | 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | -0.016162 | | 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | -0.028080 | | 1 2 3 1 | 34 2 2 5 | 214 94 | 20953 | 0.014229 | | 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.016162 | | 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.028688 | | 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | 0.028080 | | 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.014264 | | 3 1 1 2 | 2 13 5 1 | 94 128 | 28415 | -0.014229 | | 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.016162 | | 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | 0.012568 | | 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | 0.010653 | | 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | -0.017533 | | 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | -0.028688 | | 3 1 1 2 | 2 26 5 2 | 94 184 | 40903 | 0.028080 | | 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.015692 | | 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.013560 | | 3 1 1 2 | 2 31 4 2 | 71 189 | 41995 | 0.008203 | | 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | 0.014264 | | 3 1 1 2 | 2 32 5 2 | 94 190 | 42241 | -0.014229 | | 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | -0.016162 | | 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | -0.010704 | | 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.014450 | | 1 1 3 2 | 28 12 1 1 | 165 127 | 28263 | -0.016240 | | 1 1 3 2 | 34 12 1 1 | 171 127 | 28269 | -0.009093 | | 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | -0.008240 | | 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | 0.008240 | | 1 1 3 2 | 25 23 1 2 | 162 181 | 40302 | -0.010704 | | 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | 0.010704 | | 1 1 3 2 | 25 25 1 2 | 162 183 | 40748 | -0.014450 | | 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.014450 | | 1 1 3 2 | 22 26 1 2 | 159 184 | 40968 | -0.010704 | | 1 1 3 2 | 24 26 1 2 | 161 184 | 40970 | -0.014450 | | 1 1 3 2 | 28 26 1 2 | 165 184 | 40974 | -0.016240 | | 1 1 3 2 | 32 26 1 2 | 169 184 | 40978 | 0.008240 | | 1 1 3 2 | 34 26 1 2 | 171 184 | 40980 | -0.009093 | | 1 1 3 2 | 25 29 1 2 | 162 187 | 41640 | -0.016240 | | 1 1 3 2 | 33 29 2 2 | 213 187 | 41691 | 0.016240 | | 1 1 3 2 | 25 33 1 2 | 162 191 | 42532 | -0.008240 | | 1 1 3 2 | 25 35 1 2 | 162 193 | 42978 | -0.009093 | | 1 1 3 2 | 33 35 2 2 | 213 193 | 43029 | 0.009093 | | 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.009155 | | 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | -0.015581 | | 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.021349 | | 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | 0.011363 | | 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | -0.012097 | | 4 1 1 1 | 11 38 3 4 | 33 167 | 74164 | -0.010392 | | 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | -0.009155 | | 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | 0.008529 | | 4 1 1 1 | 8 40 4 4 | 41 169 | 74466 | 0.010836 | | 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.019719 | | 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.012335 | | 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | -0.010137 | | 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | -0.018831 | | 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.013751 | | 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.018116 | | 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.010749 | | 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | 0.021349 | | 3 1 2 1 | 12 10 2 3 | 90 96 | 63784 | -0.010392 | | 3 1 2 1 | 23 36 1 4 | 78 165 | 73915 | -0.010147 | | 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.032231 | | 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | -0.015881 | | 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.014978 | | 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | 0.018831 | | 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.011479 | | 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | 0.008969 | | 3 1 2 1 | 15 5 2 5 | 93 177 | 75694 | 0.008160 | | 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.018116 | | 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.010749 | | 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | -0.021349 | | 2 1 3 1 | 12 10 2 3 | 136 96 | 63830 | 0.010392 | | 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.009155 | | 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.018116 | | 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.014600 | | 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | -0.008600 | | 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | 0.010749 | | 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.015998 | | 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.010224 | | 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | -0.018831 | | 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | -0.010906 | | 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | 0.008592 | | 2 1 3 1 | 8 1 2 5 | 132 173 | 75145 | -0.008616 | | 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | 0.018831 | | 2 2 3 2 | 10 23 2 2 | 134 261 | 88083 | 0.010147 | | 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | 0.015581 | | 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | 0.021349 | | 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | -0.011363 | | 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | 0.012097 | | 4 3 1 3 | 10 2 4 1 | 43 263 | 88286 | -0.010392 | | 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | -0.009155 | | 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | 0.015881 | | 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.014978 | | 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | -0.018831 | | 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.011479 | | 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | -0.008529 | | 4 3 1 3 | 7 4 5 1 | 51 265 | 88588 | -0.010836 | | 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | 0.010906 | | 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | -0.008592 | | 4 3 1 3 | 8 9 4 1 | 41 270 | 89313 | 0.008616 | | 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | 0.018831 | | 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | -0.018831 | | 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.013751 | | 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.015998 | | 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | -0.008969 | | 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.018116 | | 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.014600 | | 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | 0.008600 | | 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | 0.010749 | | 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.010224 | | 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | 0.018831 | | 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.032231 | | 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.019719 | | 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.012335 | | 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | 0.010137 | | 2 3 3 3 | 2 12 1 1 | 103 273 | 89816 | -0.008160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.195907 Printed all double excitations greater than 0.008051 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= 0.582438 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.521272 14.184526 2 0.524890 14.282992 3 0.582439 15.848977 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 -458.844400315066537 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5134 % Double Excitation Contribution : 4.4866 % ||T1||/||T2|| : 4.6140 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.685271 | | 3 2 | 1 2 | 79 | | 0.685271 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.062943 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.055972 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.055972 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.062943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.195462 Printed all double excitations greater than 0.042363 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6946 % Double Excitation Contribution : 4.3054 % ||T1||/||T2|| : 4.7145 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | -0.683538 | | 3 2 | 1 2 | 79 | | 0.683538 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.053140 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.053140 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.053140 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.053140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.195647 Printed all double excitations greater than 0.041499 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9487 % Double Excitation Contribution : 4.0513 % ||T1||/||T2|| : 4.8666 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 126 | | -0.684193 | | 3 2 | 2 2 | 80 | | 0.684193 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.008648 | | 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.009999 | | 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.008648 | | 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.009999 | | 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | -0.010653 | | 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.028688 | | 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.015692 | | 1 2 3 1 | 30 2 1 4 | 167 71 | 15777 | -0.008203 | | 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | 0.014264 | | 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.028688 | | 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.014264 | | 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | -0.012568 | | 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | 0.017533 | | 1 2 3 1 | 25 2 1 5 | 162 94 | 20901 | 0.028080 | | 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | 0.013560 | | 1 2 3 1 | 31 2 1 5 | 168 94 | 20907 | -0.014229 | | 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | -0.016162 | | 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | -0.028080 | | 1 2 3 1 | 34 2 2 5 | 214 94 | 20953 | 0.014229 | | 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.016162 | | 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.028688 | | 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | 0.028080 | | 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.014264 | | 3 1 1 2 | 2 13 5 1 | 94 128 | 28415 | -0.014229 | | 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.016162 | | 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | 0.012568 | | 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | 0.010653 | | 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | -0.017533 | | 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | -0.028688 | | 3 1 1 2 | 2 26 5 2 | 94 184 | 40903 | 0.028080 | | 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.015692 | | 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.013560 | | 3 1 1 2 | 2 31 4 2 | 71 189 | 41995 | 0.008203 | | 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | 0.014264 | | 3 1 1 2 | 2 32 5 2 | 94 190 | 42241 | -0.014229 | | 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | -0.016162 | | 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | -0.010704 | | 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.014450 | | 1 1 3 2 | 28 12 1 1 | 165 127 | 28263 | -0.016240 | | 1 1 3 2 | 34 12 1 1 | 171 127 | 28269 | -0.009093 | | 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | -0.008240 | | 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | 0.008240 | | 1 1 3 2 | 25 23 1 2 | 162 181 | 40302 | -0.010704 | | 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | 0.010703 | | 1 1 3 2 | 25 25 1 2 | 162 183 | 40748 | -0.014450 | | 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.014449 | | 1 1 3 2 | 22 26 1 2 | 159 184 | 40968 | -0.010703 | | 1 1 3 2 | 24 26 1 2 | 161 184 | 40970 | -0.014450 | | 1 1 3 2 | 28 26 1 2 | 165 184 | 40974 | -0.016240 | | 1 1 3 2 | 32 26 1 2 | 169 184 | 40978 | 0.008240 | | 1 1 3 2 | 34 26 1 2 | 171 184 | 40980 | -0.009093 | | 1 1 3 2 | 25 29 1 2 | 162 187 | 41640 | -0.016240 | | 1 1 3 2 | 33 29 2 2 | 213 187 | 41691 | 0.016240 | | 1 1 3 2 | 25 33 1 2 | 162 191 | 42532 | -0.008240 | | 1 1 3 2 | 25 35 1 2 | 162 193 | 42978 | -0.009093 | | 1 1 3 2 | 33 35 2 2 | 213 193 | 43029 | 0.009093 | | 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.009155 | | 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | -0.015581 | | 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.021349 | | 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | 0.011363 | | 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | -0.012097 | | 4 1 1 1 | 11 38 3 4 | 33 167 | 74164 | -0.010392 | | 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | -0.009155 | | 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | 0.008529 | | 4 1 1 1 | 8 40 4 4 | 41 169 | 74466 | 0.010836 | | 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.019719 | | 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.012335 | | 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | -0.010137 | | 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | -0.018831 | | 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.013751 | | 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.018116 | | 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.010749 | | 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | 0.021349 | | 3 1 2 1 | 12 10 2 3 | 90 96 | 63784 | -0.010392 | | 3 1 2 1 | 23 36 1 4 | 78 165 | 73915 | -0.010147 | | 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.032231 | | 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | -0.015881 | | 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.014978 | | 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | 0.018831 | | 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.011479 | | 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | 0.008969 | | 3 1 2 1 | 15 5 2 5 | 93 177 | 75694 | 0.008160 | | 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.018116 | | 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.010749 | | 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | -0.021349 | | 2 1 3 1 | 12 10 2 3 | 136 96 | 63830 | 0.010392 | | 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.009155 | | 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.018116 | | 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.014600 | | 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | -0.008600 | | 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | 0.010749 | | 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.015998 | | 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.010224 | | 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | -0.018831 | | 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | -0.010906 | | 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | 0.008592 | | 2 1 3 1 | 8 1 2 5 | 132 173 | 75145 | -0.008616 | | 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | 0.018831 | | 2 2 3 2 | 10 23 2 2 | 134 261 | 88083 | 0.010147 | | 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | 0.015581 | | 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | 0.021349 | | 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | -0.011363 | | 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | 0.012097 | | 4 3 1 3 | 10 2 4 1 | 43 263 | 88286 | -0.010392 | | 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | -0.009155 | | 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | 0.015881 | | 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.014978 | | 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | -0.018831 | | 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.011479 | | 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | -0.008529 | | 4 3 1 3 | 7 4 5 1 | 51 265 | 88588 | -0.010836 | | 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | 0.010906 | | 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | -0.008592 | | 4 3 1 3 | 8 9 4 1 | 41 270 | 89313 | 0.008616 | | 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | 0.018831 | | 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | -0.018831 | | 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.013751 | | 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.015998 | | 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | -0.008969 | | 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.018116 | | 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.014600 | | 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | 0.008600 | | 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | 0.010749 | | 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.010224 | | 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | 0.018831 | | 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.032231 | | 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.019719 | | 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.012335 | | 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | 0.010137 | | 2 3 3 3 | 2 12 1 1 | 103 273 | 89816 | -0.008160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.195907 Printed all double excitations greater than 0.008051 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= 0.524890 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.521340 14.186377 2 0.524949 14.284594 Converged root to diff. -0.000059 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -458.901890355540729 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5303 % Double Excitation Contribution : 4.4697 % ||T1||/||T2|| : 4.6231 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.685333 | | 3 2 | 1 2 | 79 | | 0.685333 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.062798 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.055790 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.055790 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.062798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.195479 Printed all double excitations greater than 0.042283 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7109 % Double Excitation Contribution : 4.2891 % ||T1||/||T2|| : 4.7239 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | -0.683598 | | 3 2 | 1 2 | 79 | | 0.683598 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.052962 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.052962 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.052962 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.052962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.195664 Printed all double excitations greater than 0.041420 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.521340 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.521342 14.186450 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 -458.905497064767303 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5303 % Double Excitation Contribution : 4.4697 % ||T1||/||T2|| : 4.6231 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.685333 | | 3 2 | 1 2 | 79 | | 0.685333 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.062798 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.055790 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.055790 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.062798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.195479 Printed all double excitations greater than 0.042283 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 189863 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= 0.557528 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5107936615 13.8994025757 2 0.5258756649 14.3098047652 3 0.5573189185 15.1654192184 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -458.916045872755262 @@ 4 2 -458.900963869341126 @@ 4 3 -458.869520615791259 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8779 % Double Excitation Contribution (+/-): 0.2050 % / 0.9172 % ||T1||/||T2|| : 9.3870 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.689468 | | 3 2 | 1 2 | 79 | | 0.689468 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.025316 | | 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.021202 | | 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.021202 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.025316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.198875 Printed all double excitations greater than 0.021186 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6649 % Double Excitation Contribution (+/-): 0.2270 % / 1.1082 % ||T1||/||T2|| : 8.5965 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | -0.695515 | | 3 2 | 1 2 | 79 | | 0.695515 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.030553 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.030553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198660 Printed all double excitations greater than 0.023110 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1276 % Double Excitation Contribution (+/-): 0.1441 % / 0.7283 % ||T1||/||T2|| : 10.6596 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 126 | | 0.687795 | | 3 2 | 2 2 | 80 | | 0.687795 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | 0.003825 | | 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | -0.003825 | | 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | 0.004725 | | 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005152 | | 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | -0.004725 | | 3 2 1 1 | 5 2 5 5 | 97 94 | (-) 20836 | 0.003764 | | 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005152 | | 3 2 1 1 | 2 5 5 5 | 94 97 | (-) 21502 | -0.003764 | | 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | -0.003910 | | 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | 0.005299 | | 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | 0.006983 | | 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.004052 | | 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | -0.004869 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.004017 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.014333 | | 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.007189 | | 1 2 3 1 | 25 2 1 5 | 162 94 | (-) 20901 | -0.005963 | | 1 2 3 1 | 28 2 1 5 | 165 94 | (-) 20904 | 0.003911 | | 1 2 3 1 | 34 2 1 5 | 171 94 | (-) 20910 | 0.003948 | | 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | -0.004819 | | 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | 0.013131 | | 1 2 3 1 | 34 2 2 5 | 214 94 | (-) 20953 | -0.007036 | | 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.007591 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.004017 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.014333 | | 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | -0.004819 | | 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | -0.013131 | | 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.007189 | | 3 1 1 2 | 2 13 5 1 | 94 128 | (-) 28415 | 0.007036 | | 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.007591 | | 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | 0.003910 | | 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | -0.005299 | | 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | 0.006983 | | 3 1 1 2 | 2 26 5 2 | 94 184 | (-) 40903 | -0.005963 | | 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.004052 | | 3 1 1 2 | 2 29 5 2 | 94 187 | (-) 41572 | -0.003911 | | 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | -0.004869 | | 3 1 1 2 | 2 35 5 2 | 94 193 | (-) 42910 | -0.003948 | | 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | 0.005596 | | 1 1 3 2 | 35 12 2 1 | 215 127 | (-) 28313 | 0.003801 | | 1 1 3 2 | 25 14 1 1 | 162 129 | (-) 28706 | 0.005178 | | 1 1 3 2 | 33 14 2 1 | 213 129 | (-) 28757 | -0.003801 | | 1 1 3 2 | 25 23 1 2 | 162 181 | (-) 40302 | -0.006204 | | 1 1 3 2 | 25 25 1 2 | 162 183 | (-) 40748 | -0.007864 | | 1 1 3 2 | 22 26 1 2 | 159 184 | (+) 40968 | -0.005629 | | 1 1 3 2 | 22 26 1 2 | 159 184 | (-) 40968 | -0.006204 | | 1 1 3 2 | 23 26 1 2 | 160 184 | (+) 40969 | 0.004668 | | 1 1 3 2 | 24 26 1 2 | 161 184 | (+) 40970 | -0.006382 | | 1 1 3 2 | 24 26 1 2 | 161 184 | (-) 40970 | -0.007864 | | 1 1 3 2 | 28 26 1 2 | 165 184 | (-) 40974 | -0.008316 | | 1 1 3 2 | 32 26 1 2 | 169 184 | (-) 40978 | 0.004219 | | 1 1 3 2 | 34 26 1 2 | 171 184 | (-) 40980 | -0.004687 | | 1 1 3 2 | 35 26 2 2 | 215 184 | (-) 41024 | 0.005178 | | 1 1 3 2 | 25 29 1 2 | 162 187 | (+) 41640 | 0.006863 | | 1 1 3 2 | 25 29 1 2 | 162 187 | (-) 41640 | -0.008316 | | 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | 0.005313 | | 1 1 3 2 | 25 33 1 2 | 162 191 | (-) 42532 | -0.004219 | | 1 1 3 2 | 26 33 1 2 | 163 191 | (+) 42533 | 0.004367 | | 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | 0.005596 | | 1 1 3 2 | 25 35 1 2 | 162 193 | (-) 42978 | -0.004687 | | 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | 0.007504 | | 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | -0.005652 | | 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | -0.004073 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.004271 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | -0.011001 | | 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | -0.005760 | | 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | 0.005976 | | 4 1 1 1 | 11 38 3 4 | 33 167 | (-) 74164 | 0.005298 | | 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | 0.004794 | | 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | -0.004304 | | 4 1 1 1 | 8 40 4 4 | 41 169 | (-) 74466 | -0.005489 | | 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.007432 | | 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | -0.006227 | | 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | 0.005179 | | 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | 0.005015 | | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.004651 | | 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.016248 | | 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.005479 | | 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | 0.007126 | | 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.006102 | | 3 1 2 1 | 18 38 2 4 | 96 167 | (-) 74227 | 0.003757 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.003934 | | 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | -0.004712 | | 3 1 2 1 | 15 5 2 5 | 93 177 | (-) 75694 | -0.004205 | | 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.004179 | | 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.005618 | | 2 1 3 1 | 23 36 1 4 | 124 165 | (-) 73961 | 0.004088 | | 2 1 3 1 | 3 36 2 4 | 127 165 | (+) 73964 | -0.003996 | | 2 1 3 1 | 7 37 2 4 | 131 166 | (+) 74115 | 0.005535 | | 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | 0.009394 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.007364 | | 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | 0.004319 | | 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | -0.005476 | | 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.008118 | | 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004821 | | 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | 0.005157 | | 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.009561 | | 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.005393 | | 2 1 3 1 | 19 3 2 5 | 143 175 | (-) 75450 | -0.003747 | | 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.004179 | | 3 2 2 2 | 10 23 2 2 | 88 261 | (-) 88037 | 0.004088 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.004651 | | 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | 0.007504 | | 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | -0.005652 | | 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | -0.004073 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | 0.004271 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.011001 | | 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | -0.005760 | | 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | 0.005976 | | 4 3 1 3 | 10 2 4 1 | 43 263 | (-) 88286 | -0.005298 | | 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | -0.004794 | | 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.005479 | | 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | 0.007126 | | 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.006102 | | 4 3 1 3 | 5 3 1 1 | 5 264 | (-) 88395 | 0.003757 | | 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | -0.004304 | | 4 3 1 3 | 7 4 5 1 | 51 265 | (-) 88588 | -0.005489 | | 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.005393 | | 4 3 1 3 | 8 11 5 1 | 52 272 | (-) 89618 | -0.003747 | | 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | 0.005015 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.005618 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.008118 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.003934 | | 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | -0.004712 | | 2 3 3 3 | 17 1 2 1 | 141 262 | (+) 88237 | -0.005535 | | 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.009394 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.007364 | | 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | 0.004319 | | 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | 0.005476 | | 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | 0.005157 | | 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.009561 | | 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.016248 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004821 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.007432 | | 2 3 3 3 | 15 8 2 1 | 139 269 | (+) 89264 | 0.003996 | | 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | -0.006227 | | 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | 0.005179 | | 2 3 3 3 | 2 12 1 1 | 103 273 | (-) 89816 | -0.004205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.199126 Printed all double excitations greater than 0.003736 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= 0.557319 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.510794 13.899401 2 0.525876 14.309803 3 0.557319 15.165420 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 -458.869520579298694 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8779 % Double Excitation Contribution (+/-): 0.2050 % / 0.9172 % ||T1||/||T2|| : 9.3870 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.689468 | | 3 2 | 1 2 | 79 | | 0.689468 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.025316 | | 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.021202 | | 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.021202 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.025316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.198875 Printed all double excitations greater than 0.021186 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6649 % Double Excitation Contribution (+/-): 0.2270 % / 1.1082 % ||T1||/||T2|| : 8.5965 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | -0.695515 | | 3 2 | 1 2 | 79 | | 0.695515 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.030553 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.030553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198660 Printed all double excitations greater than 0.023110 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1276 % Double Excitation Contribution (+/-): 0.1441 % / 0.7283 % ||T1||/||T2|| : 10.6596 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 126 | | 0.687795 | | 3 2 | 2 2 | 80 | | 0.687795 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | 0.003825 | | 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | -0.003825 | | 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | 0.004725 | | 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005152 | | 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | -0.004725 | | 3 2 1 1 | 5 2 5 5 | 97 94 | (-) 20836 | 0.003764 | | 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005152 | | 3 2 1 1 | 2 5 5 5 | 94 97 | (-) 21502 | -0.003764 | | 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | -0.003910 | | 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | 0.005299 | | 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | 0.006983 | | 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.004052 | | 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | -0.004869 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.004017 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.014333 | | 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.007189 | | 1 2 3 1 | 25 2 1 5 | 162 94 | (-) 20901 | -0.005963 | | 1 2 3 1 | 28 2 1 5 | 165 94 | (-) 20904 | 0.003911 | | 1 2 3 1 | 34 2 1 5 | 171 94 | (-) 20910 | 0.003948 | | 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | -0.004819 | | 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | 0.013131 | | 1 2 3 1 | 34 2 2 5 | 214 94 | (-) 20953 | -0.007036 | | 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.007591 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.004017 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.014333 | | 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | -0.004819 | | 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | -0.013131 | | 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.007189 | | 3 1 1 2 | 2 13 5 1 | 94 128 | (-) 28415 | 0.007036 | | 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.007591 | | 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | 0.003910 | | 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | -0.005299 | | 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | 0.006983 | | 3 1 1 2 | 2 26 5 2 | 94 184 | (-) 40903 | -0.005963 | | 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.004052 | | 3 1 1 2 | 2 29 5 2 | 94 187 | (-) 41572 | -0.003911 | | 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | -0.004869 | | 3 1 1 2 | 2 35 5 2 | 94 193 | (-) 42910 | -0.003948 | | 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | 0.005596 | | 1 1 3 2 | 35 12 2 1 | 215 127 | (-) 28313 | 0.003801 | | 1 1 3 2 | 25 14 1 1 | 162 129 | (-) 28706 | 0.005178 | | 1 1 3 2 | 33 14 2 1 | 213 129 | (-) 28757 | -0.003801 | | 1 1 3 2 | 25 23 1 2 | 162 181 | (-) 40302 | -0.006204 | | 1 1 3 2 | 25 25 1 2 | 162 183 | (-) 40748 | -0.007864 | | 1 1 3 2 | 22 26 1 2 | 159 184 | (+) 40968 | -0.005629 | | 1 1 3 2 | 22 26 1 2 | 159 184 | (-) 40968 | -0.006204 | | 1 1 3 2 | 23 26 1 2 | 160 184 | (+) 40969 | 0.004668 | | 1 1 3 2 | 24 26 1 2 | 161 184 | (+) 40970 | -0.006382 | | 1 1 3 2 | 24 26 1 2 | 161 184 | (-) 40970 | -0.007864 | | 1 1 3 2 | 28 26 1 2 | 165 184 | (-) 40974 | -0.008316 | | 1 1 3 2 | 32 26 1 2 | 169 184 | (-) 40978 | 0.004219 | | 1 1 3 2 | 34 26 1 2 | 171 184 | (-) 40980 | -0.004687 | | 1 1 3 2 | 35 26 2 2 | 215 184 | (-) 41024 | 0.005178 | | 1 1 3 2 | 25 29 1 2 | 162 187 | (+) 41640 | 0.006863 | | 1 1 3 2 | 25 29 1 2 | 162 187 | (-) 41640 | -0.008316 | | 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | 0.005313 | | 1 1 3 2 | 25 33 1 2 | 162 191 | (-) 42532 | -0.004219 | | 1 1 3 2 | 26 33 1 2 | 163 191 | (+) 42533 | 0.004367 | | 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | 0.005596 | | 1 1 3 2 | 25 35 1 2 | 162 193 | (-) 42978 | -0.004687 | | 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | 0.007504 | | 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | -0.005652 | | 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | -0.004073 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.004271 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | -0.011001 | | 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | -0.005760 | | 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | 0.005976 | | 4 1 1 1 | 11 38 3 4 | 33 167 | (-) 74164 | 0.005298 | | 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | 0.004794 | | 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | -0.004304 | | 4 1 1 1 | 8 40 4 4 | 41 169 | (-) 74466 | -0.005489 | | 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.007432 | | 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | -0.006227 | | 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | 0.005179 | | 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | 0.005015 | | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.004651 | | 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.016248 | | 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.005479 | | 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | 0.007126 | | 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.006102 | | 3 1 2 1 | 18 38 2 4 | 96 167 | (-) 74227 | 0.003757 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.003934 | | 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | -0.004712 | | 3 1 2 1 | 15 5 2 5 | 93 177 | (-) 75694 | -0.004205 | | 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.004179 | | 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.005618 | | 2 1 3 1 | 23 36 1 4 | 124 165 | (-) 73961 | 0.004088 | | 2 1 3 1 | 3 36 2 4 | 127 165 | (+) 73964 | -0.003996 | | 2 1 3 1 | 7 37 2 4 | 131 166 | (+) 74115 | 0.005535 | | 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | 0.009394 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.007364 | | 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | 0.004319 | | 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | -0.005476 | | 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.008118 | | 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004821 | | 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | 0.005157 | | 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.009561 | | 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.005393 | | 2 1 3 1 | 19 3 2 5 | 143 175 | (-) 75450 | -0.003747 | | 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.004179 | | 3 2 2 2 | 10 23 2 2 | 88 261 | (-) 88037 | 0.004088 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.004651 | | 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | 0.007504 | | 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | -0.005652 | | 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | -0.004073 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | 0.004271 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.011001 | | 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | -0.005760 | | 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | 0.005976 | | 4 3 1 3 | 10 2 4 1 | 43 263 | (-) 88286 | -0.005298 | | 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | -0.004794 | | 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.005479 | | 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | 0.007126 | | 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.006102 | | 4 3 1 3 | 5 3 1 1 | 5 264 | (-) 88395 | 0.003757 | | 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | -0.004304 | | 4 3 1 3 | 7 4 5 1 | 51 265 | (-) 88588 | -0.005489 | | 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.005393 | | 4 3 1 3 | 8 11 5 1 | 52 272 | (-) 89618 | -0.003747 | | 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | 0.005015 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.005618 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.008118 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.003934 | | 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | -0.004712 | | 2 3 3 3 | 17 1 2 1 | 141 262 | (+) 88237 | -0.005535 | | 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.009394 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.007364 | | 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | 0.004319 | | 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | 0.005476 | | 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | 0.005157 | | 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.009561 | | 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.016248 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004821 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.007432 | | 2 3 3 3 | 15 8 2 1 | 139 269 | (+) 89264 | 0.003996 | | 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | -0.006227 | | 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | 0.005179 | | 2 3 3 3 | 2 12 1 1 | 103 273 | (-) 89816 | -0.004205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.199126 Printed all double excitations greater than 0.003736 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= 0.525876 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.510823 13.900189 2 0.525909 14.310721 Converged root to diff. -0.000034 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -458.900930185842526 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8800 % Double Excitation Contribution (+/-): 0.2045 % / 0.9154 % ||T1||/||T2|| : 9.3962 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.689478 | | 3 2 | 1 2 | 79 | | 0.689478 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.025272 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.025272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.198877 Printed all double excitations greater than 0.021166 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6676 % Double Excitation Contribution (+/-): 0.2265 % / 1.1059 % ||T1||/||T2|| : 8.6054 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | -0.695526 | | 3 2 | 1 2 | 79 | | 0.695526 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.030513 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.030513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198663 Printed all double excitations greater than 0.023086 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.510823 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.510819 13.900084 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 -458.916020847895425 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8800 % Double Excitation Contribution (+/-): 0.2045 % / 0.9154 % ||T1||/||T2|| : 9.3962 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.689478 | | 3 2 | 1 2 | 79 | | 0.689478 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.025272 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.025272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.198877 Printed all double excitations greater than 0.021166 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -459.0351469041 Total MP2 energy: -459.4017657789 Total CC2 energy: -459.4029383201 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5263519 | 14.32276 | 115520.884 | 97.67 | | ^1A1 | 2 | 0.5670234 | 15.42949 | 124447.247 | 96.82 | | ^1A1 | 3 | 0.5726089 | 15.58148 | 125673.127 | 95.76 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4933866 | 13.42573 | 108285.844 | 99.42 | | ^3A1 | 2 | 0.5144649 | 13.99930 | 112911.991 | 99.25 | | ^3A1 | 3 | 0.5280692 | 14.36949 | 115897.796 | 99.46 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3795164 | 10.32717 | 83294.217 | 97.02 | | ^1B1 | 2 | 0.4577498 | 12.45601 | 100464.472 | 97.29 | | ^1B1 | 3 | 0.5233019 | 14.23977 | 114851.487 | 97.25 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3682302 | 10.02005 | 80817.192 | 99.15 | | ^3B1 | 2 | 0.4288636 | 11.66997 | 94124.672 | 99.31 | | ^3B1 | 3 | 0.5049658 | 13.74082 | 110827.180 | 99.17 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3795164 | 10.32717 | 83294.217 | 97.02 | | ^1B2 | 2 | 0.4577498 | 12.45601 | 100464.472 | 97.29 | | ^1B2 | 3 | 0.5233019 | 14.23977 | 114851.487 | 97.25 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3682302 | 10.02005 | 80817.192 | 99.15 | | ^3B2 | 2 | 0.4288636 | 11.66997 | 94124.672 | 99.31 | | ^3B2 | 3 | 0.5049658 | 13.74082 | 110827.180 | 99.17 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5263519 | 14.32276 | 115520.888 | 97.17 | | ^1A2 | 2 | 0.5298914 | 14.41908 | 116297.719 | 97.32 | | ^1A2 | 3 | 0.5895630 | 16.04283 | 129394.132 | 97.67 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5144655 | 13.99932 | 112912.115 | 99.25 | | ^3A2 | 2 | 0.5310855 | 14.45157 | 116559.797 | 99.13 | | ^3A2 | 3 | 0.5615909 | 15.28166 | 123254.945 | 99.46 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -458.8765864374 2 ^1A1 -458.8359149345 3 ^1A1 -458.8303294168 1 ^3A1 -458.9095517087 2 ^3A1 -458.8884734320 3 ^3A1 -458.8748691028 1 ^1B1 -459.0234219392 2 ^1B1 -458.9451885017 3 ^1B1 -458.8796364370 1 ^3B1 -459.0347080969 2 ^3B1 -458.9740747565 3 ^3B1 -458.8979725304 1 ^1B2 -459.0234219392 2 ^1B2 -458.9451885017 3 ^1B2 -458.8796364370 1 ^3B2 -459.0347080969 2 ^3B2 -458.9740747565 3 ^3B2 -458.8979725304 1 ^1A2 -458.8765864201 2 ^1A2 -458.8730469199 3 ^1A2 -458.8133752711 1 ^3A2 -458.8884728653 2 ^3A2 -458.8718528024 3 ^3A2 -458.8413474626 Total SCF energy: -459.0351469041 Total RSTAR energy: -459.4029383201 Total CCSD energy: -459.4162775573 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5235688 | 14.24703 | 114910.058 | 96.88 | | ^1A1 | 2 | 0.5632966 | 15.32808 | 123629.311 | 94.88 | | ^1A1 | 3 | 0.5691461 | 15.48725 | 124913.131 | 95.17 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4920723 | 13.38997 | 107997.391 | 99.29 | | ^3A1 | 2 | 0.5125176 | 13.94631 | 112484.604 | 99.08 | | ^3A1 | 3 | 0.5248244 | 14.28120 | 115185.634 | 99.28 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3787168 | 10.30541 | 83118.726 | 96.40 | | ^1B1 | 2 | 0.4549900 | 12.38091 | 99858.764 | 96.42 | | ^1B1 | 3 | 0.5200787 | 14.15206 | 114144.079 | 96.30 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3671299 | 9.99011 | 80575.693 | 99.02 | | ^3B1 | 2 | 0.4264260 | 11.60364 | 93589.684 | 99.14 | | ^3B1 | 3 | 0.5027792 | 13.68132 | 110347.279 | 98.99 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3787168 | 10.30541 | 83118.726 | 96.40 | | ^1B2 | 2 | 0.4549900 | 12.38091 | 99858.764 | 96.42 | | ^1B2 | 3 | 0.5200787 | 14.15206 | 114144.079 | 96.30 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3671299 | 9.99011 | 80575.693 | 99.02 | | ^3B2 | 2 | 0.4264260 | 11.60364 | 93589.684 | 99.14 | | ^3B2 | 3 | 0.5027792 | 13.68132 | 110347.279 | 98.99 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5235687 | 14.24703 | 114910.050 | 96.27 | | ^1A2 | 2 | 0.5271430 | 14.34429 | 115694.506 | 96.46 | | ^1A2 | 3 | 0.5834279 | 15.87588 | 128047.632 | 96.44 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5125176 | 13.94631 | 112484.618 | 99.08 | | ^3A2 | 2 | 0.5278124 | 14.36251 | 115841.429 | 98.90 | | ^3A2 | 3 | 0.5575280 | 15.17111 | 122363.241 | 99.24 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -458.8927088063 2 ^1A1 -458.8529809642 3 ^1A1 -458.8471314518 1 ^3A1 -458.9242052308 2 ^3A1 -458.9037599867 3 ^3A1 -458.8914531865 1 ^1B1 -459.0375607745 2 ^1B1 -458.9612875441 3 ^1B1 -458.8961988603 1 ^3B1 -459.0491476817 2 ^3B1 -458.9898515767 3 ^3B1 -458.9134983533 1 ^1B2 -459.0375607745 2 ^1B2 -458.9612875441 3 ^1B2 -458.8961988603 1 ^3B2 -459.0491476817 2 ^3B2 -458.9898515767 3 ^3B2 -458.9134983533 1 ^1A2 -458.8927088409 2 ^1A2 -458.8891345977 3 ^1A2 -458.8328496117 1 ^3A2 -458.9037599227 2 ^3A2 -458.8884651650 3 ^3A2 -458.8587496017 Total SCF energy: -459.0351469041 Total RSTAR energy: -459.4162775573 Total CC3 energy: -459.4268395343 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5213440 | 14.18649 | 114421.778 | 96.30 | | ^1A1 | 2 | 0.5596195 | 15.22802 | 122822.280 | 93.32 | | ^1A1 | 3 | 0.5650065 | 15.37461 | 124004.602 | 94.05 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4912619 | 13.36792 | 107819.519 | 99.16 | | ^3A1 | 2 | 0.5108198 | 13.90011 | 112111.985 | 98.88 | | ^3A1 | 3 | 0.5244774 | 14.27176 | 115109.486 | 99.16 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3762559 | 10.23844 | 82578.630 | 95.63 | | ^1B1 | 2 | 0.4529463 | 12.32530 | 99410.222 | 95.76 | | ^1B1 | 3 | 0.5180139 | 14.09587 | 113690.901 | 95.60 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3653675 | 9.94216 | 80188.900 | 98.79 | | ^3B1 | 2 | 0.4254374 | 11.57674 | 93372.718 | 98.97 | | ^3B1 | 3 | 0.5010562 | 13.63443 | 109969.116 | 98.77 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3762559 | 10.23844 | 82578.630 | 95.63 | | ^1B2 | 2 | 0.4529463 | 12.32530 | 99410.222 | 95.76 | | ^1B2 | 3 | 0.5180139 | 14.09587 | 113690.901 | 95.60 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3653675 | 9.94216 | 80188.900 | 98.79 | | ^3B2 | 2 | 0.4254374 | 11.57674 | 93372.718 | 98.97 | | ^3B2 | 3 | 0.5010562 | 13.63443 | 109969.116 | 98.77 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5213425 | 14.18645 | 114421.445 | 95.53 | | ^1A2 | 2 | 0.5249492 | 14.28459 | 115213.026 | 95.71 | | ^1A2 | 3 | 0.5824392 | 15.84898 | 127830.632 | 95.95 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5108187 | 13.90008 | 112111.742 | 98.88 | | ^3A2 | 2 | 0.5259093 | 14.31072 | 115423.759 | 98.67 | | ^3A2 | 3 | 0.5573190 | 15.16542 | 122317.371 | 99.13 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -458.9054955468 2 ^1A1 -458.8672200470 3 ^1A1 -458.8618329875 1 ^3A1 -458.9355776558 2 ^3A1 -458.9160197389 3 ^3A1 -458.9023621189 1 ^1B1 -459.0505836092 2 ^1B1 -458.9738932307 3 ^1B1 -458.9088256693 1 ^3B1 -459.0614720187 2 ^3B1 -459.0014021256 3 ^3B1 -458.9257833717 1 ^1B2 -459.0505836092 2 ^1B2 -458.9738932307 3 ^1B2 -458.9088256693 1 ^3B2 -459.0614720187 2 ^3B2 -459.0014021256 3 ^3B2 -458.9257833717 1 ^1A2 -458.9054970648 2 ^1A2 -458.9018903555 3 ^1A2 -458.8444003151 1 ^3A2 -458.9160208479 2 ^3A2 -458.9009301858 3 ^3A2 -458.8695205793 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 39067.890 10697.715 Date and time (Linux) : Wed Jan 22 22:02:01 2020 Host name : nazare074.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 10 hours 51 minutes 12 seconds Total wall time used in DALTON: 2 hours 58 minutes 19 seconds Date and time (Linux) : Wed Jan 22 22:02:01 2020 Host name : nazare074.cluster