************************************************************************ *************** 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 19:22:16 2020 Host name : nazare086.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 2.900 ******************************************************************* *********** 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 0.08123853 Isotope 1 1 : 0.00000000 0.00000000 -2.81876147 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 -2.8187614682 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0812385318 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 : 1.534614 0.000000 Max interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Cl H 1.534614 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 2.306979 0.000000 1.000000 0.000000 IC 2.306979 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 219065.24 MHz ( 7.307230 cm-1) @ Nuclear repulsion energy : 5.862068965517 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 -1.43770643 -3.65428500 -12.18938271 Time used in DERHAM is 0.13 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 4120173 ( 22.9% ) HERMIT - Megabytes written: 47.178 Time used in TWOINT is 2.02 seconds Total CPU time used in HERMIT: 2.37 seconds Total wall time used in HERMIT: 0.61 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 -104.884279 -10.684840 -8.072463 -2.436535 -0.681612 -0.307602 -0.222224 -0.165948 -0.020646 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 19:22:16 2020 Host name : nazare086.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 0.81 seconds WALL time used in FORMSUP is 0.23 seconds @ 1 -460.012275622 1.42D+00 -4.60D+02 5 2 2 0 Virial theorem: -V/T = 2.004161 @ MULPOP H 0.10; Cl -0.10; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -460.075824941 2.64D-01 -6.35D-02 5 2 2 0 Virial theorem: -V/T = 1.999618 @ MULPOP H 0.18; Cl -0.18; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -460.080404878 7.97D-02 -4.58D-03 5 2 2 0 Virial theorem: -V/T = 2.000926 @ MULPOP H 0.18; Cl -0.18; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -460.080954536 2.26D-02 -5.50D-04 5 2 2 0 Virial theorem: -V/T = 2.000540 @ MULPOP H 0.20; Cl -0.20; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -460.081054820 6.53D-03 -1.00D-04 5 2 2 0 Virial theorem: -V/T = 2.000581 @ MULPOP H 0.20; Cl -0.20; ----------------------------------------------------------------------------- @ 6 -460.081063984 1.56D-03 -9.16D-06 5 2 2 0 Virial theorem: -V/T = 2.000587 @ MULPOP H 0.21; Cl -0.21; ----------------------------------------------------------------------------- @ 7 -460.081064350 3.08D-04 -3.66D-07 5 2 2 0 Virial theorem: -V/T = 2.000589 @ MULPOP H 0.21; Cl -0.21; ----------------------------------------------------------------------------- @ 8 -460.081064365 7.80D-05 -1.53D-08 5 2 2 0 Virial theorem: -V/T = 2.000589 @ MULPOP H 0.21; Cl -0.21; ----------------------------------------------------------------------------- @ 9 -460.081064366 1.10D-05 -8.85D-10 5 2 2 0 Virial theorem: -V/T = 2.000589 @ MULPOP H 0.21; Cl -0.21; ----------------------------------------------------------------------------- @ 10 -460.081064366 1.08D-06 -1.31D-11 5 2 2 0 Virial theorem: -V/T = 2.000589 @ MULPOP H 0.21; Cl -0.21; ----------------------------------------------------------------------------- @ 11 -460.081064366 3.13D-07 1.14D-13 5 2 2 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -460.081064366396 3.13D-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 -104.85766622 -10.57874012 -8.04541556 -1.08058574 -0.57031569 0.05630732 0.23921808 0.25339188 0.36926761 0.52178017 0.65690387 0.93832893 0.99222136 1.11132818 1.44843818 1.47790042 1.49539409 1.50728959 2.08722566 2.20546061 2.24185184 2.44455206 2.53515276 3.10357293 3.38694439 2 B1 -8.04409136 -0.47072939 0.30129620 0.42771012 0.74136714 1.14028917 1.43055500 1.56291388 1.69204631 1.96169851 2.31161203 2.76313176 3.92145455 4.02246457 4.17793136 4.29932243 4.49130820 4.65664988 6.01702854 6.21699923 7.10543890 8.60454348 3 B2 -8.04409136 -0.47072939 0.30129620 0.42771012 0.74136714 1.14028917 1.43055500 1.56291388 1.69204631 1.96169851 2.31161203 2.76313176 3.92145455 4.02246457 4.17793136 4.29932243 4.49130820 4.65664988 6.01702854 6.21699923 7.10543890 8.60454348 4 A2 0.52178017 1.47790042 1.50728959 2.20546061 3.94456523 3.94925584 4.01821266 4.31898524 6.30230502 8.15090404 8.71454652 E(LUMO) : 0.05630732 au (symmetry 1) - E(HOMO) : -0.47072939 au (symmetry 2) ------------------------------------------ gap : 0.52703671 au --- Writing SIRIFC interface file CPU and wall time for SCF : 1.438 0.388 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -460.081064366396 @ Nuclear repulsion: 5.862068965517 @ Electronic energy: -465.943133331913 @ Final gradient norm: 0.000000312884 Date and time (Linux) : Wed Jan 22 19:22:17 2020 Host name : nazare086.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 0.0000 0.0001 0.0006 -0.2294 -0.6213 -0.5823 0.1496 2 H :s -0.0000 0.0001 0.0000 0.0074 0.0205 -0.0285 -0.2288 3 H :s -0.0000 -0.0002 -0.0006 0.0631 0.0577 0.3841 2.0518 4 H :s 0.0000 -0.0002 -0.0001 0.0568 0.0962 -1.4503 -1.4513 5 H :pz 0.0000 0.0002 0.0002 0.0004 -0.0039 -0.0335 -0.0644 6 H :pz -0.0001 -0.0006 -0.0007 -0.0164 -0.0075 0.1419 0.2461 7 H :pz -0.0000 -0.0002 -0.0001 -0.0094 -0.0238 -0.0717 -0.1807 11 H :dxx 0.0000 -0.0000 0.0000 -0.0012 0.0007 -0.0293 -0.1286 12 H :dyy 0.0000 -0.0000 0.0000 -0.0012 0.0007 -0.0293 -0.1286 13 H :dzz -0.0000 -0.0001 -0.0001 -0.0036 -0.0030 -0.0327 -0.1309 14 H :fxxz 0.0000 0.0001 0.0001 0.0009 -0.0004 -0.0149 -0.0245 15 H :fyyz 0.0000 0.0001 0.0001 0.0009 -0.0004 -0.0149 -0.0245 16 H :fzzz 0.0000 0.0000 0.0001 0.0007 -0.0007 -0.0133 -0.0264 17 Cl :s -1.0002 0.0001 0.0000 -0.0001 0.0002 0.0002 -0.0051 18 Cl :s -0.0024 1.0034 -0.0015 0.0019 0.0080 0.0096 -0.0898 19 Cl :s -0.0064 0.0100 0.0081 -0.9560 0.2292 0.2527 -0.2166 20 Cl :s -0.0012 -0.0094 0.0008 -0.0200 -0.0255 -0.0888 1.6155 21 Cl :s 0.0035 0.0169 -0.0009 0.0371 0.0129 -0.4303 -1.1896 22 Cl :s 0.0015 -0.0008 -0.0021 0.0194 0.1485 1.7213 -3.1153 23 Cl :pz 0.0025 0.0052 -0.9881 -0.0031 -0.0145 0.1156 -0.1126 24 Cl :pz 0.0082 0.0281 0.0379 0.0325 0.7102 -0.0875 -0.1581 25 Cl :pz -0.0047 -0.0177 -0.0242 -0.0076 0.0002 -0.5485 0.5695 26 Cl :pz -0.0049 -0.0177 -0.0251 0.0160 0.0316 0.9078 -0.9912 27 Cl :pz -0.0018 -0.0064 -0.0080 -0.0074 -0.0398 -0.8794 0.4355 28 Cl :dxx 0.0006 -0.0030 -0.0012 0.0009 0.0087 0.0088 0.0247 29 Cl :dyy 0.0006 -0.0030 -0.0012 0.0009 0.0087 0.0088 0.0247 30 Cl :dzz 0.0006 -0.0001 0.0010 -0.0038 -0.0198 -0.0221 0.1001 31 Cl :dxx 0.0000 0.0035 0.0007 -0.0033 -0.0133 -0.0263 0.2325 32 Cl :dyy 0.0000 0.0035 0.0007 -0.0033 -0.0133 -0.0263 0.2325 33 Cl :dzz -0.0000 -0.0046 -0.0057 0.0002 0.0099 0.0079 0.1587 34 Cl :dxx 0.0001 -0.0012 -0.0002 -0.0045 -0.0067 -0.1539 0.5811 35 Cl :dyy 0.0001 -0.0012 -0.0002 -0.0045 -0.0067 -0.1539 0.5811 36 Cl :dzz 0.0001 -0.0009 -0.0000 -0.0062 -0.0350 -0.1336 0.7363 40 Cl :fxxz 0.0001 0.0006 0.0009 -0.0029 -0.0066 -0.1199 0.1349 41 Cl :fyyz 0.0001 0.0006 0.0009 -0.0029 -0.0066 -0.1199 0.1349 42 Cl :fzzz 0.0001 0.0004 0.0010 -0.0008 -0.0001 -0.1275 0.1254 44 Cl :g500 0.0000 -0.0014 -0.0003 0.0001 0.0029 0.0039 0.0197 45 Cl :g500 0.0001 -0.0006 0.0003 -0.0007 -0.0015 -0.0040 0.0276 47 Cl :g500 0.0001 -0.0006 0.0003 -0.0007 -0.0015 -0.0040 0.0276 48 Cl :g500 0.0000 0.0001 0.0005 -0.0011 -0.0039 -0.0054 0.0234 Orbital 8 9 10 11 12 13 14 1 H :s -0.0428 -0.2181 -0.0000 -0.2938 -0.3590 -0.9772 -2.2201 2 H :s -0.0949 -0.0184 -0.0000 -0.1879 0.0371 0.0890 -1.4010 3 H :s 0.9200 0.1340 0.0000 1.9538 -1.1320 -2.1447 7.0233 4 H :s -0.9762 2.7682 0.0000 -0.5372 0.3303 -2.0362 0.1273 5 H :pz 0.0157 0.1706 0.0000 -0.4979 -0.0849 -0.5833 0.2608 6 H :pz -0.0428 -0.5735 -0.0000 1.8317 0.3316 2.1423 -0.9660 7 H :pz 0.1818 0.6858 0.0000 -1.0014 -1.0031 -3.5742 1.4849 8 H :dxx -0.0020 0.0043 0.0009 -0.0057 -0.0061 -0.0147 -0.0218 9 H :dyy -0.0020 0.0043 -0.0009 -0.0057 -0.0061 -0.0147 -0.0218 10 H :dzz -0.0041 0.0001 0.0000 -0.0085 0.0024 0.0073 -0.0342 11 H :dxx -0.0472 0.0012 -0.0062 -0.1019 -0.0049 -0.0032 -0.5369 12 H :dyy -0.0472 0.0012 0.0062 -0.1019 -0.0049 -0.0032 -0.5369 13 H :dzz -0.0446 0.0379 -0.0000 -0.0798 -0.0703 -0.2398 -0.4534 14 H :fxxz 0.0068 0.0678 0.0008 -0.1795 -0.0336 -0.2164 0.0962 15 H :fyyz 0.0068 0.0678 -0.0008 -0.1795 -0.0336 -0.2164 0.0962 16 H :fzzz 0.0031 0.0573 0.0000 -0.1894 -0.0336 -0.2227 0.0918 17 Cl :s 0.0116 -0.0068 0.0000 -0.0035 -0.0296 0.0112 -0.0039 18 Cl :s 0.1939 -0.1180 0.0000 -0.0660 -0.5656 0.2178 -0.0733 19 Cl :s 0.2478 -0.1173 0.0000 -0.1805 -2.1253 0.8854 -0.2186 20 Cl :s -3.9613 2.6443 -0.0000 1.4700 11.1133 -5.2236 1.5915 21 Cl :s 1.8005 0.2640 0.0000 -1.0801 -12.3909 4.4690 -2.2617 22 Cl :s 10.4460 -11.0284 0.0000 -2.7105 -14.0329 12.5173 -2.5599 23 Cl :pz -0.4165 -0.8662 -0.0000 -0.4940 0.3491 0.1025 -0.9221 24 Cl :pz -1.6734 -3.4767 -0.0000 -1.7351 0.8742 -0.0869 -2.9415 25 Cl :pz 2.1030 3.9431 -0.0000 2.3356 -2.5811 -1.5114 5.2486 26 Cl :pz -3.8001 -6.5339 0.0000 -4.1209 5.1880 2.7222 -9.1281 27 Cl :pz 1.2508 3.9489 0.0000 1.3878 -0.8102 -2.2644 2.2311 28 Cl :dxx -0.1161 0.0621 -0.0682 0.0857 0.2918 -0.1396 0.0706 29 Cl :dyy -0.1161 0.0621 0.0682 0.0857 0.2918 -0.1396 0.0706 30 Cl :dzz -0.1001 0.0919 0.0000 -0.0483 0.2697 -0.0337 -0.0202 31 Cl :dxx -0.5204 0.3781 -0.0530 0.1972 1.4881 -0.6969 0.1477 32 Cl :dyy -0.5204 0.3781 0.0530 0.1972 1.4881 -0.6969 0.1477 33 Cl :dzz -0.5551 0.3158 -0.0000 0.1698 1.5294 -0.8887 0.3398 34 Cl :dxx -1.7862 1.6107 -0.4864 0.8174 3.4483 -2.3788 0.4079 35 Cl :dyy -1.7862 1.6107 0.4864 0.8174 3.4483 -2.3788 0.4079 36 Cl :dzz -1.8785 1.2584 -0.0000 0.0118 4.1038 -0.5502 0.0562 37 Cl :fxxz 0.0169 0.0230 -0.0002 0.0115 -0.0316 -0.0323 0.0452 38 Cl :fyyz 0.0169 0.0230 0.0002 0.0115 -0.0316 -0.0323 0.0452 39 Cl :fzzz 0.0096 0.0081 -0.0000 0.0111 -0.0196 -0.0030 0.0283 40 Cl :fxxz 0.4958 0.8438 0.0046 0.5213 -0.7173 -0.4541 1.2453 41 Cl :fyyz 0.4958 0.8438 -0.0046 0.5213 -0.7173 -0.4541 1.2453 42 Cl :fzzz 0.5155 0.9068 0.0000 0.5508 -0.7945 -0.6600 1.4204 43 Cl :g500 -0.0317 0.0154 0.0084 0.0107 0.0838 -0.0331 0.0242 44 Cl :g500 -0.0634 0.0308 -0.0000 0.0214 0.1676 -0.0662 0.0484 45 Cl :g500 -0.0584 0.0473 0.0071 0.0306 0.1481 -0.0669 0.0063 46 Cl :g500 -0.0317 0.0154 -0.0084 0.0107 0.0838 -0.0331 0.0242 47 Cl :g500 -0.0584 0.0473 -0.0071 0.0306 0.1481 -0.0669 0.0063 48 Cl :g500 -0.0257 0.0293 0.0000 0.0118 0.0721 -0.0119 -0.0118 Orbital 15 1 H :s 0.2200 2 H :s 0.6245 3 H :s -2.9957 4 H :s 0.6228 5 H :pz -0.7569 6 H :pz 3.0513 7 H :pz -2.1065 11 H :dxx 0.1581 12 H :dyy 0.1581 13 H :dzz 0.1061 14 H :fxxz -0.2598 15 H :fyyz -0.2598 16 H :fzzz -0.3113 18 Cl :s -0.1500 19 Cl :s -0.5710 20 Cl :s 3.5349 21 Cl :s -2.9134 22 Cl :s -5.5803 23 Cl :pz -2.5632 24 Cl :pz -8.4223 25 Cl :pz 12.6914 26 Cl :pz -22.4603 27 Cl :pz 3.9859 28 Cl :dxx -0.1049 29 Cl :dyy -0.1049 30 Cl :dzz 0.4846 31 Cl :dxx 0.8003 32 Cl :dyy 0.8003 33 Cl :dzz -0.2513 34 Cl :dxx 1.4897 35 Cl :dyy 1.4897 36 Cl :dzz 1.3112 37 Cl :fxxz 0.0755 38 Cl :fyyz 0.0755 39 Cl :fzzz 0.0542 40 Cl :fxxz 2.8397 41 Cl :fyyz 2.8397 42 Cl :fzzz 2.9709 43 Cl :g500 -0.0349 44 Cl :g500 -0.0697 45 Cl :g500 0.1258 46 Cl :g500 -0.0349 47 Cl :g500 0.1258 48 Cl :g500 0.1565 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :px 0.0000 -0.0045 0.0307 -0.4441 -0.6713 -0.1187 0.6039 2 H :px -0.0001 0.0067 -0.1073 1.5958 2.4627 0.4589 -2.2908 3 H :px -0.0001 -0.0209 0.0644 -0.9316 -1.7026 -0.1876 0.3150 4 H :dxz 0.0000 -0.0004 -0.0005 -0.0021 0.0040 0.0006 0.0151 5 H :dxz -0.0000 -0.0034 -0.0079 0.0066 -0.0240 0.0241 -0.1331 6 H :fxxx 0.0000 -0.0012 0.0112 -0.1658 -0.2499 -0.0450 0.2306 7 H :fxyy 0.0000 -0.0012 0.0112 -0.1658 -0.2499 -0.0450 0.2306 8 H :fxzz 0.0000 -0.0016 0.0120 -0.1673 -0.2550 -0.0489 0.2378 9 Cl :px -1.0012 0.0072 -1.2382 -0.1035 -0.0473 3.2934 0.2428 10 Cl :px -0.0003 -0.9503 -4.7574 -0.3377 -0.1187 10.5684 0.8329 11 Cl :px 0.0036 -0.0266 5.3718 0.4391 0.2996 -15.8997 -1.0190 12 Cl :px 0.0024 0.0247 -8.4949 -0.6561 -0.6045 26.2214 1.4392 13 Cl :px 0.0004 -0.0347 3.2721 0.5054 0.5796 -4.8435 -0.3675 14 Cl :dxz 0.0029 0.0035 -0.0023 0.1215 -0.1175 -0.0200 0.7370 15 Cl :dxz -0.0082 -0.0023 -0.0098 0.0007 -0.0694 0.0307 -1.3006 16 Cl :dxz 0.0001 0.0080 -0.0374 0.5219 -1.0552 -0.0226 -0.9417 17 Cl :fxxx -0.0003 0.0008 0.0168 0.0029 0.0046 -0.0662 -0.0060 18 Cl :fxyy -0.0003 0.0008 0.0168 0.0029 0.0046 -0.0662 -0.0060 19 Cl :fxzz -0.0006 -0.0006 0.0151 -0.0070 -0.0081 -0.0669 0.0138 20 Cl :fxxx -0.0002 -0.0031 1.1463 0.0858 0.0752 -3.6039 -0.1447 21 Cl :fxyy -0.0002 -0.0031 1.1463 0.0858 0.0752 -3.6039 -0.1447 22 Cl :fxzz -0.0001 -0.0078 1.1491 0.1013 0.0998 -3.6140 -0.4438 23 Cl :g500 0.0008 0.0004 0.0021 -0.0011 0.0139 -0.0064 0.2469 24 Cl :g500 0.0008 0.0004 0.0021 -0.0011 0.0139 -0.0064 0.2469 25 Cl :g500 0.0008 0.0006 0.0012 0.0042 0.0109 -0.0045 0.2404 Orbital 8 9 10 11 12 1 H :px -0.0000 0.7015 -2.1354 -0.1442 0.1704 2 H :px 0.0000 -2.7016 8.1325 0.5420 -0.6353 3 H :px -0.0000 1.2505 -1.5709 -0.1932 1.1018 4 H :dxz -0.0000 0.0079 0.0160 0.0087 -0.1451 5 H :dxz 0.0000 -0.0216 -0.1254 -0.0504 1.4447 6 H :fxxx -0.0009 0.2606 -0.8118 -0.0555 0.0653 7 H :fxyy 0.0028 0.2606 -0.8118 -0.0555 0.0653 8 H :fxzz -0.0000 0.2879 -0.7982 -0.0503 0.0593 9 Cl :px 0.0000 -0.0144 -0.3026 1.0025 -0.3059 10 Cl :px 0.0000 0.0064 -1.0521 4.6559 -0.9704 11 Cl :px -0.0000 -0.1521 1.6261 -11.4002 0.5162 12 Cl :px -0.0000 0.6394 -2.9275 30.8075 0.6673 13 Cl :px -0.0000 -0.3315 0.6801 -2.7033 0.0944 14 Cl :dxz -0.0000 -0.5571 0.1364 0.0224 0.1676 15 Cl :dxz 0.0000 0.9262 -0.1691 -0.0522 -0.2247 16 Cl :dxz -0.0000 1.0004 -0.1349 -0.0870 0.8972 17 Cl :fxxx 0.0216 -0.0162 0.0027 -0.1837 -0.0261 18 Cl :fxyy -0.0649 -0.0162 0.0027 -0.1837 -0.0261 19 Cl :fxzz 0.0000 0.0415 0.0433 -0.1810 0.0557 20 Cl :fxxx -0.2167 0.0544 0.4888 -4.2050 0.0231 21 Cl :fxyy 0.6501 0.0544 0.4888 -4.2050 0.0231 22 Cl :fxzz -0.0000 -0.6597 0.0675 -4.1602 -0.7279 23 Cl :g500 0.0007 -0.1775 0.0353 0.0088 0.0389 24 Cl :g500 -0.0020 -0.1775 0.0353 0.0088 0.0389 25 Cl :g500 -0.0000 -0.1786 0.0200 0.0092 -0.0130 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :py 0.0000 -0.0045 0.0307 -0.4441 -0.6713 -0.1187 0.6039 2 H :py -0.0001 0.0067 -0.1073 1.5958 2.4627 0.4589 -2.2908 3 H :py -0.0001 -0.0209 0.0644 -0.9316 -1.7026 -0.1876 0.3150 4 H :dyz 0.0000 -0.0004 -0.0005 -0.0021 0.0040 0.0006 0.0151 5 H :dyz -0.0000 -0.0034 -0.0079 0.0066 -0.0240 0.0241 -0.1331 6 H :fxxy 0.0000 -0.0012 0.0112 -0.1658 -0.2499 -0.0450 0.2306 7 H :fyyy 0.0000 -0.0012 0.0112 -0.1658 -0.2499 -0.0450 0.2306 8 H :fyzz 0.0000 -0.0016 0.0120 -0.1673 -0.2550 -0.0489 0.2378 9 Cl :py -1.0012 0.0072 -1.2382 -0.1035 -0.0473 3.2934 0.2428 10 Cl :py -0.0003 -0.9503 -4.7574 -0.3377 -0.1187 10.5684 0.8329 11 Cl :py 0.0036 -0.0266 5.3718 0.4391 0.2996 -15.8997 -1.0190 12 Cl :py 0.0024 0.0247 -8.4949 -0.6561 -0.6045 26.2214 1.4392 13 Cl :py 0.0004 -0.0347 3.2721 0.5054 0.5796 -4.8435 -0.3675 14 Cl :dyz 0.0029 0.0035 -0.0023 0.1215 -0.1175 -0.0200 0.7370 15 Cl :dyz -0.0082 -0.0023 -0.0098 0.0007 -0.0694 0.0307 -1.3006 16 Cl :dyz 0.0001 0.0080 -0.0374 0.5219 -1.0552 -0.0226 -0.9417 17 Cl :fxxy -0.0003 0.0008 0.0168 0.0029 0.0046 -0.0662 -0.0060 18 Cl :fyyy -0.0003 0.0008 0.0168 0.0029 0.0046 -0.0662 -0.0060 19 Cl :fyzz -0.0006 -0.0006 0.0151 -0.0070 -0.0081 -0.0669 0.0138 20 Cl :fxxy -0.0002 -0.0031 1.1463 0.0858 0.0752 -3.6039 -0.1447 21 Cl :fyyy -0.0002 -0.0031 1.1463 0.0858 0.0752 -3.6039 -0.1447 22 Cl :fyzz -0.0001 -0.0078 1.1491 0.1013 0.0998 -3.6140 -0.4438 23 Cl :g500 0.0008 0.0004 0.0021 -0.0011 0.0139 -0.0064 0.2469 24 Cl :g500 0.0008 0.0004 0.0021 -0.0011 0.0139 -0.0064 0.2469 25 Cl :g500 0.0008 0.0006 0.0012 0.0042 0.0109 -0.0045 0.2404 Orbital 8 9 10 11 12 1 H :py -0.0000 0.7015 -2.1354 -0.1442 0.1704 2 H :py -0.0000 -2.7016 8.1325 0.5420 -0.6353 3 H :py -0.0000 1.2505 -1.5709 -0.1932 1.1018 4 H :dyz 0.0000 0.0079 0.0160 0.0087 -0.1451 5 H :dyz 0.0000 -0.0216 -0.1254 -0.0504 1.4447 6 H :fxxy 0.0028 0.2606 -0.8118 -0.0555 0.0653 7 H :fyyy -0.0009 0.2606 -0.8118 -0.0555 0.0653 8 H :fyzz 0.0000 0.2879 -0.7982 -0.0503 0.0593 9 Cl :py 0.0000 -0.0144 -0.3026 1.0025 -0.3059 10 Cl :py 0.0000 0.0064 -1.0521 4.6559 -0.9704 11 Cl :py -0.0000 -0.1521 1.6261 -11.4002 0.5162 12 Cl :py -0.0000 0.6394 -2.9275 30.8075 0.6673 13 Cl :py -0.0000 -0.3315 0.6801 -2.7033 0.0944 14 Cl :dyz -0.0000 -0.5571 0.1364 0.0224 0.1676 15 Cl :dyz 0.0000 0.9262 -0.1691 -0.0522 -0.2247 16 Cl :dyz -0.0000 1.0004 -0.1349 -0.0870 0.8972 17 Cl :fxxy -0.0649 -0.0162 0.0027 -0.1837 -0.0261 18 Cl :fyyy 0.0216 -0.0162 0.0027 -0.1837 -0.0261 19 Cl :fyzz 0.0000 0.0415 0.0433 -0.1810 0.0557 20 Cl :fxxy 0.6501 0.0544 0.4888 -4.2050 0.0231 21 Cl :fyyy -0.2167 0.0544 0.4888 -4.2050 0.0231 22 Cl :fyzz 0.0000 -0.6597 0.0675 -4.1602 -0.7279 23 Cl :g500 -0.0020 -0.1775 0.0353 0.0088 0.0389 24 Cl :g500 0.0007 -0.1775 0.0353 0.0088 0.0389 25 Cl :g500 -0.0000 -0.1786 0.0200 0.0092 -0.0130 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :dxy -0.0019 -0.0115 0.0364 -0.1374 -0.0000 0.0200 -0.0024 2 H :dxy 0.0125 0.0706 -0.2487 1.0785 0.0000 -0.2103 0.0826 3 H :fxyz -0.0015 -0.0075 0.0027 -0.0087 0.0000 0.1506 -0.0208 4 Cl :dxy 0.1365 -0.9101 -0.1639 0.0563 0.0000 -0.1348 -0.3577 5 Cl :dxy 0.1061 1.5859 0.3020 -0.1107 -0.0000 -0.7498 -2.3564 6 Cl :dxy 0.9728 0.9908 0.2361 -0.2415 0.0000 -0.1545 -0.5999 7 Cl :fxyz 0.0005 0.0192 -0.0941 -0.0238 0.0000 -0.1837 0.1012 8 Cl :fxyz -0.0093 -0.1553 0.9563 0.4998 -0.0000 0.0626 -0.0335 9 Cl :g500 -0.0168 -0.2941 -0.0555 0.0156 -0.2887 0.0300 0.4426 10 Cl :g500 -0.0168 -0.2941 -0.0555 0.0156 0.2887 0.0300 0.4426 11 Cl :g500 -0.0142 -0.2958 -0.0603 0.0687 0.0000 0.7245 0.2061 Orbital 8 9 10 1 H :dxy 0.0031 0.0637 -1.2370 2 H :dxy -0.1604 0.0973 0.6662 3 H :fxyz 0.0261 1.0130 0.0902 4 Cl :dxy 0.0160 0.1065 -0.0840 5 Cl :dxy 0.0664 -0.2041 0.2916 6 Cl :dxy 0.0504 -0.0304 -0.0901 7 Cl :fxyz 1.2555 -0.0638 -0.0540 8 Cl :fxyz -0.7331 0.2038 0.1347 9 Cl :g500 -0.0325 0.0468 -0.0172 10 Cl :g500 -0.0325 0.0468 -0.0172 11 Cl :g500 0.0977 -0.1970 -0.0811 Total CPU time used in SIRIUS : 1.51 seconds Total wall time used in SIRIUS : 0.40 seconds Date and time (Linux) : Wed Jan 22 19:22:17 2020 Host name : nazare086.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* 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 : -460.4388385342829224 Iter. 1: Coupled cluster CC2 energy : -460.4387963781183544 Iter. 2: Coupled cluster CC2 energy : -460.4402886994386677 Iter. 3: Coupled cluster CC2 energy : -460.4404347901179904 Iter. 4: Coupled cluster CC2 energy : -460.4403901272409030 Iter. 5: Coupled cluster CC2 energy : -460.4403913458541524 Iter. 6: Coupled cluster CC2 energy : -460.4403930979906931 Iter. 7: Coupled cluster CC2 energy : -460.4403926464160577 Iter. 8: Coupled cluster CC2 energy : -460.4403925845116419 Iter. 9: Coupled cluster CC2 energy : -460.4403926102638138 Iter. 10: Coupled cluster CC2 energy : -460.4403926117427091 CC2 energy converged to within 0.10D-07 is -460.440392611743 Final 2-norm of the CC vector function: 1.90133232D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0810643664 Total MP2 energy: -460.4388385343 Total CC2 energy: -460.4403926117 +--------------------------------------------+ ! 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.173 Start vector guessed from diagonal ... selected element no.239 Start vector guessed from diagonal ... selected element no.285 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3877153852 10.5502723105 2 0.5026439511 13.6776376742 3 0.5377201161 14.6321086775 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.052677226554010 @@ 1 2 -459.937748660640807 @@ 1 3 -459.902672495611114 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9070 % Double Excitation Contribution : 3.0930 % ||T1||/||T2|| : 5.5974 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 | | 0.934050 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.051298 | | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.039852 | | 1 1 1 1 | 6 1 5 5 | 178 173 | 15926 | 0.038982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9371 Printed all single excitations greater than 0.196883 Printed all double excitations greater than 0.035174 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0547 % Double Excitation Contribution : 2.9453 % ||T1||/||T2|| : 5.7404 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 | | 0.677967 | | 3 3 | 1 2 | 285 | | -0.677967 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.037330 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.037330 | | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.047041 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.047041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.197033 Printed all double excitations greater than 0.034324 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3578 % Double Excitation Contribution : 3.6422 % ||T1||/||T2|| : 5.1435 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 | | -0.197617 | | 1 1 | 2 5 | 174 | | -0.635862 | | 1 1 | 3 5 | 175 | | 0.350481 | | 2 2 | 1 2 | 239 | | 0.383841 | | 2 2 | 2 2 | 240 | | -0.213699 | | 3 3 | 1 2 | 285 | | 0.383841 | | 3 3 | 2 2 | 286 | | -0.213699 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.044318 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.044318 | | 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.043027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.196324 Printed all double excitations greater than 0.038169 -------------------------- 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.173 Start vector guessed from diagonal ... selected element no.239 Start vector guessed from diagonal ... selected element no.285 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2557557237 6.9594672606 2 0.4691063090 12.7650320099 3 0.4888014144 13.3009630892 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.184636888074522 @@ 1 2 -459.971286302728004 @@ 1 3 -459.951591197356379 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4461 % Double Excitation Contribution (+/-): 0.1525 % / 0.4014 % ||T1||/||T2|| : 13.3995 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 | | 0.909909 | | 1 1 | 2 5 | 174 | | -0.322771 | | 1 1 | 4 5 | 176 | | 0.221849 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.017033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.199445 Printed all double excitations greater than 0.014885 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1790 % Double Excitation Contribution (+/-): 0.3161 % / 0.5049 % ||T1||/||T2|| : 10.9912 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 | | 0.658152 | | 2 2 | 2 2 | 240 | | -0.211058 | | 3 3 | 1 2 | 285 | | 0.658152 | | 3 3 | 2 2 | 286 | | -0.211058 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.019122 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.019122 | | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.028525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.199177 Printed all double excitations greater than 0.018122 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0272 % Double Excitation Contribution (+/-): 0.2703 % / 0.7025 % ||T1||/||T2|| : 10.0893 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 | | -0.668173 | | 2 2 | 2 2 | 240 | | 0.204639 | | 3 3 | 1 2 | 285 | | 0.668173 | | 3 3 | 2 2 | 286 | | -0.204639 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.034944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.199025 Printed all double excitations greater than 0.019726 ******************************************************************************* -------------------------- 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 0.2212530787 6.0206025326 2 0.4261362654 11.5957576447 3 0.4683158517 12.7435225709 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.219139533025213 @@ 2 2 -460.014256346302602 @@ 2 3 -459.972076760090829 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8160 % Double Excitation Contribution : 4.1840 % ||T1||/||T2|| : 4.7854 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 | | 0.937747 | | 1 2 | 2 2 | 160 | | -0.214352 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.094917 | | 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | 0.046373 | | 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.046260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.195771 Printed all double excitations greater than 0.040910 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9196 % Double Excitation Contribution : 4.0804 % ||T1||/||T2|| : 4.8484 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 | | 0.906017 | | 1 2 | 3 2 | 161 | | -0.280358 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.049879 | | 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.074396 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.072740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.195877 Printed all double excitations greater than 0.040400 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2987 % Double Excitation Contribution : 3.7013 % ||T1||/||T2|| : 5.1007 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 | | 0.260355 | | 1 2 | 3 2 | 161 | | 0.935669 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.039318 | | 2 2 1 2 | 10 7 1 1 | 10 222 | 49293 | -0.039240 | | 2 2 1 2 | 12 7 1 1 | 12 222 | 49295 | -0.038919 | | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.071435 | | 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | 0.054437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.196264 Printed all double excitations greater than 0.038478 ******************************************************************************* -------------------------- 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 0.2008296964 5.4648540300 2 0.4089327290 11.1276256050 3 0.4594272864 12.5016524058 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.239562915326246 @@ 2 2 -460.031459882736385 @@ 2 3 -459.980965325377269 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9270 % Double Excitation Contribution (+/-): 0.2265 % / 0.8465 % ||T1||/||T2|| : 9.6019 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 | | 0.940110 | | 1 2 | 2 2 | 160 | | -0.248901 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.039494 | | 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | -0.021344 | | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.025044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.198924 Printed all double excitations greater than 0.020717 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8358 % Double Excitation Contribution (+/-): 0.3438 % / 0.8204 % ||T1||/||T2|| : 9.2137 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 | | 0.206264 | | 1 2 | 2 2 | 160 | | 0.884718 | | 1 2 | 3 2 | 161 | | -0.349321 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.023652 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.032032 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.034189 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.023234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.198832 Printed all double excitations greater than 0.021580 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7726 % Double Excitation Contribution (+/-): 0.3646 % / 0.8628 % ||T1||/||T2|| : 8.9706 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 | | 0.317401 | | 1 2 | 3 2 | 161 | | 0.923067 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.030217 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.025411 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | -0.026604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.198769 Printed all double excitations greater than 0.022158 ******************************************************************************* -------------------------- 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 0.2212530787 6.0206025326 2 0.4261362654 11.5957576447 3 0.4683158517 12.7435225709 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.219139533025270 @@ 3 2 -460.014256346302602 @@ 3 3 -459.972076760090886 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8160 % Double Excitation Contribution : 4.1840 % ||T1||/||T2|| : 4.7854 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 | | 0.937747 | | 1 3 | 2 2 | 182 | | -0.214352 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.046260 | | 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.094917 | | 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | 0.046373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.195771 Printed all double excitations greater than 0.040910 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9196 % Double Excitation Contribution : 4.0804 % ||T1||/||T2|| : 4.8484 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 | | 0.906017 | | 1 3 | 3 2 | 183 | | -0.280358 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.049879 | | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.072740 | | 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.074396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.195877 Printed all double excitations greater than 0.040400 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2987 % Double Excitation Contribution : 3.7013 % ||T1||/||T2|| : 5.1007 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 | | 0.260355 | | 1 3 | 3 2 | 183 | | 0.935669 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 5 14 4 2 | 74 252 | 56047 | -0.039240 | | 3 2 1 2 | 7 14 4 2 | 76 252 | 56049 | -0.038919 | | 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.039318 | | 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | 0.054437 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.071435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.196264 Printed all double excitations greater than 0.038478 ******************************************************************************* -------------------------- 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 0.2008296964 5.4648540300 2 0.4089327290 11.1276256050 3 0.4594272864 12.5016524058 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.239562915326303 @@ 3 2 -460.031459882736442 @@ 3 3 -459.980965325377326 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9270 % Double Excitation Contribution (+/-): 0.2265 % / 0.8465 % ||T1||/||T2|| : 9.6019 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 | | 0.940110 | | 1 3 | 2 2 | 182 | | -0.248901 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.025044 | | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.039494 | | 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | -0.021344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.198924 Printed all double excitations greater than 0.020717 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8358 % Double Excitation Contribution (+/-): 0.3438 % / 0.8204 % ||T1||/||T2|| : 9.2137 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 | | 0.206264 | | 1 3 | 2 2 | 182 | | 0.884718 | | 1 3 | 3 2 | 183 | | -0.349321 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.023652 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.023234 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.032032 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.034189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.198832 Printed all double excitations greater than 0.021580 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7726 % Double Excitation Contribution (+/-): 0.3646 % / 0.8628 % ||T1||/||T2|| : 8.9706 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 | | 0.317401 | | 1 3 | 3 2 | 183 | | 0.923067 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.025411 | | 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | -0.026604 | | 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.030217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.198769 Printed all double excitations greater than 0.022158 ******************************************************************************* -------------------------- 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.126 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5026438169 13.6776340217 2 0.5050651948 13.7435230666 3 0.5492781848 14.9466197257 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.937748794870458 @@ 4 2 -459.935327416950997 @@ 4 3 -459.891114426907848 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5614 % Double Excitation Contribution : 3.4386 % ||T1||/||T2|| : 5.2992 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 | | 0.676244 | | 3 2 | 1 2 | 79 | | 0.676239 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.037228 | | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.050186 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.043655 | | 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | -0.037229 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.043655 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.050186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.196531 Printed all double excitations greater than 0.037087 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7058 % Double Excitation Contribution : 3.2942 % ||T1||/||T2|| : 5.4182 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 | | -0.668949 | | 3 2 | 1 2 | 79 | | 0.668952 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.037269 | | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.041022 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.041021 | | 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | 0.037269 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.041021 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.041021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9511 Printed all single excitations greater than 0.196678 Printed all double excitations greater than 0.036300 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8988 % Double Excitation Contribution : 3.1012 % ||T1||/||T2|| : 5.5898 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 | | 0.663477 | | 3 2 | 2 2 | 80 | | -0.663494 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 71 70 | 15458 | 0.008709 | | 3 2 1 1 | 2 1 5 4 | 94 70 | 15481 | -0.007700 | | 3 2 1 1 | 1 2 4 4 | 70 71 | 15680 | -0.008709 | | 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.010143 | | 3 2 1 1 | 3 2 5 4 | 95 71 | 15705 | 0.007445 | | 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.008340 | | 3 2 1 1 | 1 2 4 5 | 70 94 | 20809 | 0.007699 | | 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.010143 | | 3 2 1 1 | 2 3 4 5 | 71 95 | 21033 | -0.007445 | | 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.008340 | | 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | 0.009640 | | 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | -0.010181 | | 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.027859 | | 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | 0.011931 | | 1 2 3 1 | 32 2 1 4 | 169 71 | 15779 | -0.011720 | | 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.027858 | | 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.011720 | | 1 2 3 1 | 34 2 1 5 | 171 94 | 20910 | 0.014171 | | 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | -0.014171 | | 1 2 3 1 | 22 3 1 5 | 159 95 | 21121 | 0.009097 | | 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.027858 | | 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.011720 | | 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | 0.014171 | | 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | -0.009640 | | 3 1 1 2 | 3 23 5 2 | 95 181 | 40235 | -0.009097 | | 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | 0.010180 | | 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.027858 | | 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | -0.011930 | | 3 1 1 2 | 2 33 4 2 | 71 191 | 42441 | -0.011720 | | 3 1 1 2 | 2 35 5 2 | 94 193 | 42910 | 0.014171 | | 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.015943 | | 1 1 3 2 | 30 12 1 1 | 167 127 | 28265 | 0.009028 | | 1 1 3 2 | 33 12 1 1 | 170 127 | 28268 | 0.007343 | | 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | 0.007133 | | 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | -0.007133 | | 1 1 3 2 | 26 23 1 2 | 163 181 | 40303 | 0.015943 | | 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.015943 | | 1 1 3 2 | 22 27 1 2 | 159 185 | 41191 | 0.015943 | | 1 1 3 2 | 30 27 1 2 | 167 185 | 41199 | 0.009028 | | 1 1 3 2 | 33 27 1 2 | 170 185 | 41202 | 0.007342 | | 1 1 3 2 | 34 27 1 2 | 171 185 | 41203 | -0.007133 | | 1 1 3 2 | 26 31 1 2 | 163 189 | 42087 | 0.009028 | | 1 1 3 2 | 33 31 2 2 | 213 189 | 42137 | -0.009027 | | 1 1 3 2 | 26 34 1 2 | 163 192 | 42756 | 0.007342 | | 1 1 3 2 | 33 34 2 2 | 213 192 | 42806 | -0.007342 | | 1 1 3 2 | 26 35 1 2 | 163 193 | 42979 | 0.007133 | | 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | -0.007998 | | 4 1 1 1 | 2 36 2 4 | 13 165 | 73850 | 0.008768 | | 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | 0.031962 | | 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | -0.016336 | | 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | 0.009799 | | 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.017409 | | 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | 0.008623 | | 4 1 1 1 | 9 38 3 4 | 31 167 | 74162 | 0.009557 | | 4 1 1 1 | 3 38 4 4 | 36 167 | 74167 | 0.007998 | | 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | 0.023730 | | 4 1 1 1 | 5 40 4 4 | 38 169 | 74463 | -0.012423 | | 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.009535 | | 4 1 1 1 | 2 41 1 4 | 2 170 | 74574 | -0.008144 | | 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.010511 | | 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.007937 | | 4 1 1 1 | 7 2 3 5 | 29 174 | 75189 | 0.009279 | | 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.011366 | | 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | 0.008440 | | 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.014591 | | 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.007285 | | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.012926 | | 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | -0.031096 | | 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | 0.009254 | | 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.015364 | | 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.011366 | | 3 1 2 1 | 11 5 2 5 | 89 177 | 75690 | 0.008090 | | 3 1 2 1 | 12 5 2 5 | 90 177 | 75691 | -0.008312 | | 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.014591 | | 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.007285 | | 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | 0.007998 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.012926 | | 2 1 3 1 | 23 36 1 4 | 124 165 | 73961 | -0.007105 | | 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | 0.012187 | | 2 1 3 1 | 6 37 2 4 | 130 166 | 74114 | -0.010003 | | 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.014591 | | 2 1 3 1 | 10 37 2 4 | 134 166 | 74118 | -0.008268 | | 2 1 3 1 | 14 37 2 4 | 138 166 | 74122 | -0.007285 | | 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | -0.021944 | | 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | 0.009254 | | 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.013117 | | 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.011366 | | 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.011366 | | 4 2 1 2 | 1 23 3 2 | 23 261 | 87972 | -0.008768 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.012926 | | 3 2 2 2 | 10 23 2 2 | 88 261 | 88037 | 0.007105 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.012926 | | 4 3 1 3 | 1 2 1 1 | 1 263 | 88244 | -0.007285 | | 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | -0.031960 | | 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | 0.016335 | | 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | -0.009799 | | 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | -0.017409 | | 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | -0.008622 | | 4 3 1 3 | 8 2 4 1 | 41 263 | 88284 | -0.009557 | | 4 3 1 3 | 2 2 5 1 | 46 263 | 88289 | 0.007998 | | 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.015364 | | 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.011366 | | 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | -0.023730 | | 4 3 1 3 | 4 4 5 1 | 48 265 | 88585 | 0.012422 | | 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.009534 | | 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.011366 | | 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.011366 | | 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | -0.008440 | | 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | 0.021944 | | 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | -0.009254 | | 3 3 2 3 | 21 12 2 1 | 99 273 | 89812 | -0.008090 | | 3 3 2 3 | 22 12 2 1 | 100 273 | 89813 | 0.008311 | | 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | -0.012186 | | 2 3 3 3 | 16 1 2 1 | 140 262 | 88236 | 0.010003 | | 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.014591 | | 2 3 3 3 | 20 1 2 1 | 144 262 | 88240 | 0.008268 | | 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.013116 | | 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.011366 | | 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | 0.031096 | | 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | -0.009254 | | 2 3 3 3 | 12 4 1 1 | 113 265 | 88650 | 0.008144 | | 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.010511 | | 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.007937 | | 2 3 3 3 | 16 8 2 1 | 140 269 | 89265 | -0.009279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.196874 Printed all double excitations greater than 0.007044 ******************************************************************************* -------------------------- 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.126 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4888005091 13.3009384546 2 0.5064714469 13.7817891328 3 0.5275885732 14.3564153701 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.951592102661664 @@ 4 2 -459.933921164849039 @@ 4 3 -459.912804038543698 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0272 % Double Excitation Contribution (+/-): 0.2703 % / 0.7025 % ||T1||/||T2|| : 10.0892 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 | | 0.668168 | | 2 3 | 2 2 | 126 | | -0.204650 | | 3 2 | 1 2 | 79 | | 0.668171 | | 3 2 | 2 2 | 80 | | -0.204656 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 4 | 94 70 | (-) 15481 | -0.008492 | | 3 2 1 1 | 3 1 5 4 | 95 70 | (-) 15482 | 0.004258 | | 3 2 1 1 | 5 1 5 4 | 97 70 | (-) 15484 | -0.004412 | | 3 2 1 1 | 2 1 4 5 | 71 93 | (+) 20587 | -0.004974 | | 3 2 1 1 | 1 2 4 5 | 70 94 | (+) 20809 | 0.004974 | | 3 2 1 1 | 1 2 4 5 | 70 94 | (-) 20809 | 0.008492 | | 3 2 1 1 | 1 3 4 5 | 70 95 | (-) 21032 | -0.004258 | | 3 2 1 1 | 1 5 4 5 | 70 97 | (-) 21478 | 0.004412 | | 1 2 3 1 | 22 1 1 4 | 159 70 | (-) 15546 | 0.004161 | | 1 2 3 1 | 23 1 1 4 | 160 70 | (-) 15547 | -0.004706 | | 1 2 3 1 | 26 1 1 4 | 163 70 | (-) 15550 | -0.010827 | | 1 2 3 1 | 27 1 1 4 | 164 70 | (-) 15551 | 0.005552 | | 1 2 3 1 | 32 1 1 4 | 169 70 | (-) 15556 | -0.004441 | | 1 2 3 1 | 33 1 2 4 | 213 70 | (+) 15600 | -0.007669 | | 1 2 3 1 | 33 1 2 4 | 213 70 | (-) 15600 | 0.012663 | | 1 2 3 1 | 34 1 2 4 | 214 70 | (-) 15601 | -0.006726 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.004073 | | 1 2 3 1 | 23 2 1 5 | 160 94 | (-) 20899 | 0.004185 | | 1 2 3 1 | 24 2 1 5 | 161 94 | (-) 20900 | -0.004926 | | 3 1 1 2 | 1 12 4 1 | 70 127 | (+) 28168 | -0.007670 | | 3 1 1 2 | 1 12 4 1 | 70 127 | (-) 28168 | -0.012663 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.004073 | | 3 1 1 2 | 1 13 4 1 | 70 128 | (-) 28391 | 0.006726 | | 3 1 1 2 | 1 23 4 2 | 70 181 | (-) 40210 | -0.004161 | | 3 1 1 2 | 1 24 4 2 | 70 182 | (-) 40433 | 0.004706 | | 3 1 1 2 | 2 24 5 2 | 94 182 | (-) 40457 | -0.004184 | | 3 1 1 2 | 2 25 5 2 | 94 183 | (-) 40680 | 0.004926 | | 3 1 1 2 | 1 27 4 2 | 70 185 | (-) 41102 | -0.010827 | | 3 1 1 2 | 1 28 4 2 | 70 186 | (-) 41325 | -0.005552 | | 3 1 1 2 | 1 33 4 2 | 70 191 | (-) 42440 | -0.004441 | | 1 1 3 2 | 24 12 1 1 | 161 127 | (-) 28259 | 0.004683 | | 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | -0.005931 | | 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | 0.007761 | | 1 1 3 2 | 33 25 2 2 | 213 183 | (-) 40799 | -0.004682 | | 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | -0.004119 | | 1 1 3 2 | 22 27 1 2 | 159 185 | (+) 41191 | -0.005117 | | 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | -0.007165 | | 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | -0.005932 | | 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | 0.009207 | | 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | 0.007761 | | 1 1 3 2 | 25 27 1 2 | 162 185 | (+) 41194 | -0.004991 | | 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | -0.004119 | | 4 1 1 1 | 11 36 1 4 | 11 165 | (+) 73848 | -0.014924 | | 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | 0.018224 | | 4 1 1 1 | 1 36 2 4 | 12 165 | (+) 73849 | 0.004871 | | 4 1 1 1 | 1 36 2 4 | 12 165 | (-) 73849 | -0.004051 | | 4 1 1 1 | 2 36 2 4 | 13 165 | (+) 73850 | -0.008583 | | 4 1 1 1 | 2 36 2 4 | 13 165 | (-) 73850 | 0.009125 | | 4 1 1 1 | 3 36 2 4 | 14 165 | (+) 73851 | -0.008310 | | 4 1 1 1 | 3 36 2 4 | 14 165 | (-) 73851 | 0.010669 | | 4 1 1 1 | 6 36 2 4 | 17 165 | (+) 73854 | -0.004511 | | 4 1 1 1 | 6 36 2 4 | 17 165 | (-) 73854 | 0.004868 | | 4 1 1 1 | 7 36 2 4 | 18 165 | (-) 73855 | 0.003963 | | 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | 0.005029 | | 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | -0.010003 | | 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | -0.008887 | | 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | 0.004960 | | 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | 0.004001 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | -0.004201 | | 4 1 1 1 | 4 40 4 4 | 37 169 | (+) 74462 | 0.005696 | | 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | -0.007318 | | 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | 0.004713 | | 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | -0.004007 | | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.019064 | | 3 1 2 1 | 2 36 2 4 | 80 165 | (-) 73917 | -0.009409 | | 3 1 2 1 | 4 36 2 4 | 82 165 | (-) 73919 | -0.004364 | | 2 1 3 1 | 14 35 1 4 | 115 164 | (+) 73805 | -0.004195 | | 2 1 3 1 | 14 35 1 4 | 115 164 | (-) 73805 | 0.008355 | | 2 1 3 1 | 15 35 1 4 | 116 164 | (+) 73806 | -0.004357 | | 2 1 3 1 | 16 35 1 4 | 117 164 | (+) 73807 | 0.005720 | | 2 1 3 1 | 16 35 1 4 | 117 164 | (-) 73807 | -0.005882 | | 2 1 3 1 | 17 35 1 4 | 118 164 | (+) 73808 | -0.004655 | | 2 1 3 1 | 17 35 1 4 | 118 164 | (-) 73808 | 0.005080 | | 2 1 3 1 | 18 35 1 4 | 119 164 | (+) 73809 | -0.005951 | | 2 1 3 1 | 18 35 1 4 | 119 164 | (-) 73809 | -0.006923 | | 2 1 3 1 | 20 35 1 4 | 121 164 | (+) 73811 | 0.005408 | | 2 1 3 1 | 20 35 1 4 | 121 164 | (-) 73811 | -0.004680 | | 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.015881 | | 2 1 3 1 | 2 36 2 4 | 126 165 | (+) 73963 | 0.010619 | | 2 1 3 1 | 2 36 2 4 | 126 165 | (-) 73963 | -0.008678 | | 2 1 3 1 | 4 36 2 4 | 128 165 | (-) 73965 | 0.005095 | | 2 1 3 1 | 7 36 2 4 | 131 165 | (+) 73968 | -0.004556 | | 4 2 1 2 | 10 23 2 2 | 21 261 | (+) 87970 | -0.014925 | | 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.018226 | | 4 2 1 2 | 11 23 2 2 | 22 261 | (+) 87971 | 0.004871 | | 4 2 1 2 | 11 23 2 2 | 22 261 | (-) 87971 | -0.004051 | | 4 2 1 2 | 1 23 3 2 | 23 261 | (+) 87972 | -0.008583 | | 4 2 1 2 | 1 23 3 2 | 23 261 | (-) 87972 | 0.009124 | | 4 2 1 2 | 2 23 3 2 | 24 261 | (+) 87973 | -0.008310 | | 4 2 1 2 | 2 23 3 2 | 24 261 | (-) 87973 | 0.010668 | | 4 2 1 2 | 5 23 3 2 | 27 261 | (+) 87976 | -0.004511 | | 4 2 1 2 | 5 23 3 2 | 27 261 | (-) 87976 | 0.004868 | | 4 2 1 2 | 6 23 3 2 | 28 261 | (-) 87977 | 0.003963 | | 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.015881 | | 3 2 2 2 | 12 23 2 2 | 90 261 | (-) 88039 | -0.008678 | | 3 2 2 2 | 14 23 2 2 | 92 261 | (-) 88041 | 0.005095 | | 2 2 3 2 | 1 22 2 2 | 125 260 | (+) 87927 | -0.004195 | | 2 2 3 2 | 1 22 2 2 | 125 260 | (-) 87927 | 0.008354 | | 2 2 3 2 | 2 22 2 2 | 126 260 | (+) 87928 | -0.004356 | | 2 2 3 2 | 3 22 2 2 | 127 260 | (+) 87929 | 0.005720 | | 2 2 3 2 | 3 22 2 2 | 127 260 | (-) 87929 | -0.005882 | | 2 2 3 2 | 4 22 2 2 | 128 260 | (+) 87930 | -0.004655 | | 2 2 3 2 | 4 22 2 2 | 128 260 | (-) 87930 | 0.005080 | | 2 2 3 2 | 5 22 2 2 | 129 260 | (+) 87931 | 0.005951 | | 2 2 3 2 | 5 22 2 2 | 129 260 | (-) 87931 | 0.006923 | | 2 2 3 2 | 7 22 2 2 | 131 260 | (+) 87933 | 0.005408 | | 2 2 3 2 | 7 22 2 2 | 131 260 | (-) 87933 | -0.004681 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.019064 | | 2 2 3 2 | 12 23 2 2 | 136 261 | (-) 88085 | -0.009409 | | 2 2 3 2 | 14 23 2 2 | 138 261 | (-) 88087 | -0.004364 | | 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | 0.005030 | | 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | -0.010003 | | 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | -0.008886 | | 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | 0.004960 | | 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | 0.004001 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | -0.004201 | | 4 3 1 3 | 3 4 5 1 | 47 265 | (+) 88584 | 0.005696 | | 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | -0.007317 | | 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | 0.004713 | | 4 3 1 3 | 11 17 4 1 | 44 278 | (+) 90492 | 0.004556 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | -0.004007 | | 2 3 3 3 | 2 6 2 1 | 126 267 | (+) 88957 | -0.010619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199025 Printed all double excitations greater than 0.003945 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8891 % Double Excitation Contribution (+/-): 0.2863 % / 0.8246 % ||T1||/||T2|| : 9.4349 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 | | 0.679126 | | 3 2 | 1 2 | 79 | | -0.679125 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.024165 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.024164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.198886 Printed all double excitations greater than 0.021080 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3564 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1435 % Double Excitation Contribution (+/-): 0.2314 % / 0.6251 % ||T1||/||T2|| : 10.7589 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 | | 0.201159 | | 2 3 | 2 2 | 126 | | 0.657908 | | 3 2 | 1 2 | 79 | | 0.201172 | | 3 2 | 2 2 | 80 | | 0.657926 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | 0.004200 | | 3 2 1 1 | 2 1 5 4 | 94 70 | (-) 15481 | -0.004076 | | 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | -0.004201 | | 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.004936 | | 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.004042 | | 3 2 1 1 | 1 2 4 5 | 70 94 | (-) 20809 | 0.004076 | | 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.004936 | | 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.004042 | | 1 2 3 1 | 33 1 2 4 | 213 70 | (-) 15600 | 0.003870 | | 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | -0.003789 | | 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.008688 | | 1 2 3 1 | 32 2 1 4 | 169 71 | (-) 15779 | -0.005108 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.005889 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.012992 | | 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.005694 | | 1 2 3 1 | 22 2 1 5 | 159 94 | (-) 20898 | 0.005142 | | 1 2 3 1 | 30 2 1 5 | 167 94 | (-) 20906 | 0.004516 | | 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.006463 | | 1 2 3 1 | 22 3 1 5 | 159 95 | (-) 21121 | -0.004778 | | 3 1 1 2 | 1 12 4 1 | 70 127 | (-) 28168 | -0.003869 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.005889 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.012992 | | 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.005694 | | 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.006463 | | 3 1 1 2 | 2 23 5 2 | 94 181 | (-) 40234 | -0.005142 | | 3 1 1 2 | 3 23 5 2 | 95 181 | (-) 40235 | 0.004778 | | 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | 0.003789 | | 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.008687 | | 3 1 1 2 | 2 31 5 2 | 94 189 | (-) 42018 | -0.004516 | | 3 1 1 2 | 2 33 4 2 | 71 191 | (-) 42441 | -0.005108 | | 1 1 3 2 | 22 12 1 1 | 159 127 | (-) 28257 | -0.003943 | | 1 1 3 2 | 34 12 1 1 | 171 127 | (-) 28269 | 0.004672 | | 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.004459 | | 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | -0.008266 | | 1 1 3 2 | 33 23 2 2 | 213 181 | (-) 40353 | 0.003942 | | 1 1 3 2 | 22 27 1 2 | 159 185 | (+) 41191 | -0.007477 | | 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | -0.008267 | | 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | 0.005065 | | 1 1 3 2 | 30 27 1 2 | 167 185 | (-) 41199 | -0.004436 | | 1 1 3 2 | 33 27 1 2 | 170 185 | (-) 41202 | -0.003768 | | 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.004459 | | 1 1 3 2 | 26 31 1 2 | 163 189 | (+) 42087 | 0.005092 | | 1 1 3 2 | 26 31 1 2 | 163 189 | (-) 42087 | -0.004436 | | 1 1 3 2 | 26 34 1 2 | 163 192 | (-) 42756 | -0.003768 | | 1 1 3 2 | 23 35 1 2 | 160 193 | (+) 42976 | 0.003782 | | 1 1 3 2 | 27 35 1 2 | 164 193 | (+) 42980 | -0.003779 | | 1 1 3 2 | 33 35 2 2 | 213 193 | (-) 43029 | 0.004671 | | 4 1 1 1 | 2 36 2 4 | 13 165 | (+) 73850 | -0.003775 | | 4 1 1 1 | 2 36 2 4 | 13 165 | (-) 73850 | 0.004539 | | 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | -0.015859 | | 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | 0.014661 | | 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | 0.007641 | | 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.007543 | | 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.004715 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.007596 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.008145 | | 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | 0.004179 | | 4 1 1 1 | 9 38 3 4 | 31 167 | (-) 74162 | 0.004579 | | 4 1 1 1 | 3 38 4 4 | 36 167 | (-) 74167 | 0.003925 | | 4 1 1 1 | 4 40 4 4 | 37 169 | (+) 74462 | -0.006404 | | 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | 0.010740 | | 4 1 1 1 | 5 40 4 4 | 38 169 | (+) 74463 | 0.004083 | | 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | -0.005616 | | 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.004313 | | 4 1 1 1 | 2 41 1 4 | 2 170 | (-) 74574 | -0.003954 | | 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.003940 | | 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.003711 | | 4 1 1 1 | 7 2 3 5 | 29 174 | (-) 75189 | 0.003920 | | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.006479 | | 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.014601 | | 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.006869 | | 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.004109 | | 3 1 2 1 | 11 5 2 5 | 89 177 | (-) 75690 | 0.004067 | | 3 1 2 1 | 12 5 2 5 | 90 177 | (-) 75691 | -0.004058 | | 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.005756 | | 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.007649 | | 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | 0.005814 | | 2 1 3 1 | 6 37 2 4 | 130 166 | (-) 74114 | -0.004796 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | -0.006274 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.007178 | | 2 1 3 1 | 10 37 2 4 | 134 166 | (-) 74118 | -0.003984 | | 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.010521 | | 2 1 3 1 | 13 38 2 4 | 137 167 | (-) 74268 | 0.003810 | | 2 1 3 1 | 15 38 2 4 | 139 167 | (+) 74270 | 0.004280 | | 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.006319 | | 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.005615 | | 4 2 1 2 | 1 23 3 2 | 23 261 | (+) 87972 | -0.003775 | | 4 2 1 2 | 1 23 3 2 | 23 261 | (-) 87972 | 0.004539 | | 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.005754 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.006476 | | 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | -0.015861 | | 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | 0.014664 | | 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | 0.007640 | | 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.007543 | | 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.004715 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.007595 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.008144 | | 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | 0.004179 | | 4 3 1 3 | 8 2 4 1 | 41 263 | (-) 88284 | 0.004579 | | 4 3 1 3 | 2 2 5 1 | 46 263 | (-) 88289 | -0.003925 | | 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.006869 | | 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.004109 | | 4 3 1 3 | 3 4 5 1 | 47 265 | (+) 88584 | -0.006401 | | 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | 0.010736 | | 4 3 1 3 | 4 4 5 1 | 48 265 | (+) 88585 | 0.004082 | | 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | -0.005614 | | 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.004313 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.007649 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.010520 | | 3 3 2 3 | 23 2 2 1 | 101 263 | (-) 88344 | 0.003810 | | 3 3 2 3 | 21 12 2 1 | 99 273 | (-) 89812 | 0.004068 | | 3 3 2 3 | 22 12 2 1 | 100 273 | (-) 89813 | -0.004059 | | 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | 0.005812 | | 2 3 3 3 | 16 1 2 1 | 140 262 | (-) 88236 | -0.004796 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | 0.006273 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.007177 | | 2 3 3 3 | 20 1 2 1 | 144 262 | (-) 88240 | -0.003984 | | 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.006319 | | 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.005615 | | 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.014600 | | 2 3 3 3 | 12 4 1 1 | 113 265 | (-) 88650 | -0.003954 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.003939 | | 2 3 3 3 | 3 6 2 1 | 127 267 | (+) 88958 | -0.004279 | | 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.003711 | | 2 3 3 3 | 16 8 2 1 | 140 269 | (-) 89265 | 0.003919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.199142 Printed all double excitations greater than 0.003702 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 : -460.4403926117427091 Iter. 1: Coupled cluster CCSD energy : -460.4493649182697368 Iter. 2: Coupled cluster CCSD energy : -460.4549610601239920 Iter. 3: Coupled cluster CCSD energy : -460.4549208820940294 Iter. 4: Coupled cluster CCSD energy : -460.4548990110049544 Iter. 5: Coupled cluster CCSD energy : -460.4549169694105331 Iter. 6: Coupled cluster CCSD energy : -460.4549185083904490 Iter. 7: Coupled cluster CCSD energy : -460.4549178202236703 Iter. 8: Coupled cluster CCSD energy : -460.4549181648139893 Iter. 9: Coupled cluster CCSD energy : -460.4549181287128476 Iter. 10: Coupled cluster CCSD energy : -460.4549181007251946 Iter. 11: Coupled cluster CCSD energy : -460.4549181011108772 CCSD energy converged to within 0.10D-07 is -460.454918101111 Final 2-norm of the CC vector function: 3.60600706D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0810643664 Total RSTAR energy: -460.4403926117 Total CCSD energy: -460.4549181011 +--------------------------------------------+ ! 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 0.3855257100 10.4906882184 2 0.4996902939 13.5972645746 3 0.5359374928 14.5836010278 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.069392391082260 @@ 1 2 -459.955227807162373 @@ 1 3 -459.918980608359504 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2596 % Double Excitation Contribution : 4.7404 % ||T1||/||T2|| : 4.4828 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 | | 0.919932 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.080501 | | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.044713 | | 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.048313 | | 1 1 1 1 | 6 1 5 5 | 178 173 | 15926 | 0.043695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9268 Printed all single excitations greater than 0.195202 Printed all double excitations greater than 0.043545 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0674 % Double Excitation Contribution : 3.9326 % ||T1||/||T2|| : 4.9425 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 | | 0.673064 | | 3 3 | 1 2 | 285 | | -0.673064 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.040566 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.040566 | | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.050737 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.050737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.196028 Printed all double excitations greater than 0.039662 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0144 % Double Excitation Contribution : 4.9856 % ||T1||/||T2|| : 4.3655 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 | | -0.198678 | | 1 1 | 2 5 | 174 | | -0.665130 | | 1 1 | 3 5 | 175 | | 0.362398 | | 2 2 | 1 2 | 239 | | 0.339863 | | 2 2 | 2 2 | 240 | | -0.217711 | | 3 3 | 1 2 | 285 | | 0.339863 | | 3 3 | 2 2 | 286 | | -0.217711 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | 0.050077 | | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.045617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.194951 Printed all double excitations greater than 0.044657 -------------------------- 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 0.2539576414 6.9105389524 2 0.4670614661 12.7093890029 3 0.4864090681 13.2358640351 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.200960459738837 @@ 1 2 -459.987856635040430 @@ 1 3 -459.968509033015607 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2620 % Double Excitation Contribution (+/-): 0.1561 % / 0.5820 % ||T1||/||T2|| : 11.5974 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 | | 0.907919 | | 1 1 | 2 5 | 174 | | -0.325196 | | 1 1 | 4 5 | 176 | | 0.223281 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.020688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.199261 Printed all double excitations greater than 0.017182 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0007 % Double Excitation Contribution (+/-): 0.3176 % / 0.6817 % ||T1||/||T2|| : 9.9535 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 | | 0.650921 | | 2 2 | 2 2 | 240 | | -0.230444 | | 3 3 | 1 2 | 285 | | 0.650921 | | 3 3 | 2 2 | 286 | | -0.230444 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.022268 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.022268 | | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.028506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.198998 Printed all double excitations greater than 0.019993 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8340 % Double Excitation Contribution (+/-): 0.2341 % / 0.9318 % ||T1||/||T2|| : 9.2069 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 | | -0.664415 | | 2 2 | 2 2 | 240 | | 0.213431 | | 3 3 | 1 2 | 285 | | 0.664415 | | 3 3 | 2 2 | 286 | | -0.213431 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.035913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.198831 Printed all double excitations greater than 0.021596 ******************************************************************************* -------------------------- 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 0.2159177158 5.8754199222 2 0.4248556595 11.5609105844 3 0.4678581267 12.7310672404 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.239000385318832 @@ 2 2 -460.030062441613211 @@ 2 3 -459.987059974448755 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0363 % Double Excitation Contribution : 6.9637 % ||T1||/||T2|| : 3.6552 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 | | 0.919087 | | 1 2 | 2 2 | 160 | | -0.226816 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 22 4 1 1 | 22 219 | 48636 | -0.053558 | | 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.140865 | | 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | 0.068063 | | 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | -0.055080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.192911 Printed all double excitations greater than 0.052778 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8974 % Double Excitation Contribution : 5.1026 % ||T1||/||T2|| : 4.3125 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 | | 0.210496 | | 1 2 | 2 2 | 160 | | 0.882101 | | 1 2 | 3 2 | 161 | | -0.320590 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.083156 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.072428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.194831 Printed all double excitations greater than 0.045178 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5787 % Double Excitation Contribution : 4.4213 % ||T1||/||T2|| : 4.6495 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 | | 0.293620 | | 1 2 | 3 2 | 161 | | 0.918494 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.073708 | | 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | 0.051787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.195529 Printed all double excitations greater than 0.042054 ******************************************************************************* -------------------------- 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 0.1975157391 5.3746766647 2 0.4076060305 11.0915243017 3 0.4593624271 12.4998874946 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.257402361989591 @@ 2 2 -460.047312070629062 @@ 2 3 -459.995555674043089 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3977 % Double Excitation Contribution (+/-): 0.1779 % / 1.4244 % ||T1||/||T2|| : 7.8365 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 | | 0.933588 | | 1 2 | 2 2 | 160 | | -0.259941 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.060044 | | 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | -0.032577 | | 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.026041 | | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.026330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.198391 Printed all double excitations greater than 0.025316 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6633 % Double Excitation Contribution (+/-): 0.2820 % / 1.0548 % ||T1||/||T2|| : 8.5913 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 | | 0.216240 | | 1 2 | 2 2 | 160 | | 0.866231 | | 1 2 | 3 2 | 161 | | -0.383558 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.026414 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.041406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.198659 Printed all double excitations greater than 0.023123 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6677 % Double Excitation Contribution (+/-): 0.2868 % / 1.0456 % ||T1||/||T2|| : 8.6056 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 | | 0.345506 | | 1 2 | 3 2 | 161 | | 0.907956 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.025148 | | 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.031428 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | -0.026082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.198663 Printed all double excitations greater than 0.023085 ******************************************************************************* -------------------------- 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 0.2159177158 5.8754199222 2 0.4248556595 11.5609105844 3 0.4678581267 12.7310672404 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.239000385318889 @@ 3 2 -460.030062441613325 @@ 3 3 -459.987059974448812 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0363 % Double Excitation Contribution : 6.9637 % ||T1||/||T2|| : 3.6552 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 | | 0.919087 | | 1 3 | 2 2 | 182 | | -0.226816 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 17 11 4 2 | 86 249 | 55390 | -0.053558 | | 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.140865 | | 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | 0.068063 | | 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | -0.055080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.192911 Printed all double excitations greater than 0.052778 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8974 % Double Excitation Contribution : 5.1026 % ||T1||/||T2|| : 4.3125 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 | | 0.210496 | | 1 3 | 2 2 | 182 | | 0.882101 | | 1 3 | 3 2 | 183 | | -0.320590 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.072428 | | 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.083156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.194831 Printed all double excitations greater than 0.045178 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5787 % Double Excitation Contribution : 4.4213 % ||T1||/||T2|| : 4.6495 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 | | 0.293620 | | 1 3 | 3 2 | 183 | | 0.918494 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | 0.051787 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.073708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.195529 Printed all double excitations greater than 0.042054 ******************************************************************************* -------------------------- 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 0.1975157391 5.3746766647 2 0.4076060305 11.0915243017 3 0.4593624271 12.4998874946 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.257402361989762 @@ 3 2 -460.047312070629175 @@ 3 3 -459.995555674043146 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3977 % Double Excitation Contribution (+/-): 0.1779 % / 1.4244 % ||T1||/||T2|| : 7.8365 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 | | 0.933588 | | 1 3 | 2 2 | 182 | | -0.259941 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.026330 | | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.060044 | | 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | -0.032577 | | 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.026041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.198391 Printed all double excitations greater than 0.025316 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6633 % Double Excitation Contribution (+/-): 0.2820 % / 1.0548 % ||T1||/||T2|| : 8.5913 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 | | 0.216240 | | 1 3 | 2 2 | 182 | | 0.866231 | | 1 3 | 3 2 | 183 | | -0.383558 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.026414 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.041406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.198659 Printed all double excitations greater than 0.023123 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6677 % Double Excitation Contribution (+/-): 0.2868 % / 1.0456 % ||T1||/||T2|| : 8.6056 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 | | 0.345506 | | 1 3 | 3 2 | 183 | | 0.907956 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.025148 | | 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | -0.026082 | | 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.031428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.198663 Printed all double excitations greater than 0.023085 ******************************************************************************* -------------------------- 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 0.4996900994 13.5972592798 2 0.5018756601 13.6567314125 3 0.5444361361 14.8148608765 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.955228001741716 @@ 4 2 -459.953042441016180 @@ 4 3 -459.910481965038230 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5047 % Double Excitation Contribution : 4.4953 % ||T1||/||T2|| : 4.6093 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 | | 0.671090 | | 3 2 | 1 2 | 79 | | 0.671090 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.055780 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.045397 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.045397 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.055780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.195453 Printed all double excitations greater than 0.042404 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6692 % Double Excitation Contribution : 4.3308 % ||T1||/||T2|| : 4.7001 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 | | -0.662853 | | 3 2 | 1 2 | 79 | | 0.662853 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.042371 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.042371 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.042371 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.042371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9412 Printed all single excitations greater than 0.195621 Printed all double excitations greater than 0.041621 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6513 % Double Excitation Contribution : 4.3487 % ||T1||/||T2|| : 4.6899 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 | | 0.655228 | | 3 2 | 2 2 | 80 | | -0.655225 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 71 70 | 15458 | 0.008538 | | 3 2 1 1 | 1 2 4 4 | 70 71 | 15680 | -0.008538 | | 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.009835 | | 3 2 1 1 | 3 2 5 4 | 95 71 | 15705 | 0.009439 | | 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.010117 | | 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.009836 | | 3 2 1 1 | 2 3 4 5 | 71 95 | 21033 | -0.009439 | | 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.010117 | | 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | 0.012970 | | 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | -0.011700 | | 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.032869 | | 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | 0.015064 | | 1 2 3 1 | 32 2 1 4 | 169 71 | 15779 | -0.015539 | | 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.032869 | | 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.015539 | | 1 2 3 1 | 26 3 1 4 | 163 72 | 15996 | 0.008855 | | 1 2 3 1 | 33 3 2 4 | 213 72 | 16046 | -0.008855 | | 1 2 3 1 | 34 2 1 5 | 171 94 | 20910 | 0.016926 | | 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | -0.016926 | | 1 2 3 1 | 22 3 1 5 | 159 95 | 21121 | 0.012728 | | 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.032869 | | 3 1 1 2 | 3 12 4 1 | 72 127 | 28170 | 0.008855 | | 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.015539 | | 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | 0.016926 | | 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | -0.012970 | | 3 1 1 2 | 3 23 5 2 | 95 181 | 40235 | -0.012728 | | 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | 0.011700 | | 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.032870 | | 3 1 1 2 | 3 27 4 2 | 72 185 | 41104 | 0.008855 | | 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | -0.015065 | | 3 1 1 2 | 2 33 4 2 | 71 191 | 42441 | -0.015539 | | 3 1 1 2 | 2 35 5 2 | 94 193 | 42910 | 0.016926 | | 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.026444 | | 1 1 3 2 | 25 12 1 1 | 162 127 | 28260 | 0.011111 | | 1 1 3 2 | 30 12 1 1 | 167 127 | 28265 | 0.009688 | | 1 1 3 2 | 33 12 1 1 | 170 127 | 28268 | 0.008610 | | 1 1 3 2 | 22 13 1 1 | 159 128 | 28480 | -0.009753 | | 1 1 3 2 | 26 23 1 2 | 163 181 | 40303 | 0.026445 | | 1 1 3 2 | 32 23 1 2 | 169 181 | 40309 | 0.009753 | | 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.026445 | | 1 1 3 2 | 34 23 2 2 | 214 181 | 40354 | 0.009753 | | 1 1 3 2 | 26 26 1 2 | 163 184 | 40972 | 0.011111 | | 1 1 3 2 | 33 26 2 2 | 213 184 | 41022 | -0.011111 | | 1 1 3 2 | 22 27 1 2 | 159 185 | 41191 | 0.026445 | | 1 1 3 2 | 25 27 1 2 | 162 185 | 41194 | 0.011111 | | 1 1 3 2 | 30 27 1 2 | 167 185 | 41199 | 0.009688 | | 1 1 3 2 | 33 27 1 2 | 170 185 | 41202 | 0.008610 | | 1 1 3 2 | 26 31 1 2 | 163 189 | 42087 | 0.009688 | | 1 1 3 2 | 33 31 2 2 | 213 189 | 42137 | -0.009688 | | 1 1 3 2 | 22 33 1 2 | 159 191 | 42529 | 0.009753 | | 1 1 3 2 | 26 34 1 2 | 163 192 | 42756 | 0.008610 | | 1 1 3 2 | 33 34 2 2 | 213 192 | 42806 | -0.008610 | | 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | -0.010688 | | 4 1 1 1 | 2 36 2 4 | 13 165 | 73850 | 0.010238 | | 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | 0.030938 | | 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | -0.015529 | | 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | 0.009601 | | 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.018163 | | 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | 0.008565 | | 4 1 1 1 | 9 38 3 4 | 31 167 | 74162 | 0.011269 | | 4 1 1 1 | 3 38 4 4 | 36 167 | 74167 | 0.010688 | | 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | 0.024586 | | 4 1 1 1 | 5 40 4 4 | 38 169 | 74463 | -0.012564 | | 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.010453 | | 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.009744 | | 4 1 1 1 | 7 2 3 5 | 29 174 | 75189 | 0.009965 | | 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.015804 | | 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | 0.009168 | | 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.021024 | | 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.011404 | | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.014572 | | 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | -0.036176 | | 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.017610 | | 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.015804 | | 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | 0.009491 | | 3 1 2 1 | 11 5 2 5 | 89 177 | 75690 | 0.009500 | | 3 1 2 1 | 12 5 2 5 | 90 177 | 75691 | -0.008780 | | 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.021024 | | 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.011404 | | 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | 0.010688 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.014572 | | 2 1 3 1 | 23 36 1 4 | 124 165 | 73961 | -0.010141 | | 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | 0.016761 | | 2 1 3 1 | 6 37 2 4 | 130 166 | 74114 | -0.010103 | | 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.021023 | | 2 1 3 1 | 9 37 2 4 | 133 166 | 74117 | 0.009996 | | 2 1 3 1 | 14 37 2 4 | 138 166 | 74122 | -0.011404 | | 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | -0.020809 | | 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.012732 | | 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.015804 | | 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.015804 | | 4 2 1 2 | 1 23 3 2 | 23 261 | 87972 | -0.010238 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.014573 | | 3 2 2 2 | 10 23 2 2 | 88 261 | 88037 | 0.010141 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.014573 | | 4 3 1 3 | 1 2 1 1 | 1 263 | 88244 | -0.011404 | | 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | -0.030938 | | 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | 0.015529 | | 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | -0.009601 | | 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | -0.018163 | | 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | -0.008565 | | 4 3 1 3 | 8 2 4 1 | 41 263 | 88284 | -0.011269 | | 4 3 1 3 | 2 2 5 1 | 46 263 | 88289 | 0.010688 | | 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.017610 | | 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.015804 | | 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | -0.009491 | | 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | -0.024586 | | 4 3 1 3 | 4 4 5 1 | 48 265 | 88585 | 0.012564 | | 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.010453 | | 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.015804 | | 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.015804 | | 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | -0.009168 | | 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | 0.020809 | | 3 3 2 3 | 21 12 2 1 | 99 273 | 89812 | -0.009500 | | 3 3 2 3 | 22 12 2 1 | 100 273 | 89813 | 0.008780 | | 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | -0.016761 | | 2 3 3 3 | 16 1 2 1 | 140 262 | 88236 | 0.010103 | | 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.021024 | | 2 3 3 3 | 19 1 2 1 | 143 262 | 88239 | -0.009996 | | 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.012732 | | 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.015804 | | 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | 0.036176 | | 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.009744 | | 2 3 3 3 | 16 8 2 1 | 140 269 | 89265 | -0.009965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9432 Printed all single excitations greater than 0.195603 Printed all double excitations greater than 0.008341 ******************************************************************************* -------------------------- 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 0.4864096500 13.2358798698 2 0.5029574922 13.6861695603 3 0.5240301259 14.2595850929 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.968508451103730 @@ 4 2 -459.951960608957449 @@ 4 3 -459.930887975233134 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8341 % Double Excitation Contribution (+/-): 0.2340 % / 0.9319 % ||T1||/||T2|| : 9.2069 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 | | 0.664416 | | 2 3 | 2 2 | 126 | | -0.213425 | | 3 2 | 1 2 | 79 | | 0.664416 | | 3 2 | 2 2 | 80 | | -0.213426 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 4 | 94 70 | (-) 15481 | -0.009352 | | 3 2 1 1 | 3 1 5 4 | 95 70 | (-) 15482 | 0.005381 | | 3 2 1 1 | 5 1 5 4 | 97 70 | (-) 15484 | -0.005666 | | 3 2 1 1 | 1 2 5 4 | 93 71 | (-) 15703 | 0.004603 | | 3 2 1 1 | 2 1 4 5 | 71 93 | (+) 20587 | -0.004613 | | 3 2 1 1 | 2 1 4 5 | 71 93 | (-) 20587 | -0.004603 | | 3 2 1 1 | 1 2 4 5 | 70 94 | (+) 20809 | 0.004613 | | 3 2 1 1 | 1 2 4 5 | 70 94 | (-) 20809 | 0.009352 | | 3 2 1 1 | 1 3 4 5 | 70 95 | (-) 21032 | -0.005381 | | 3 2 1 1 | 1 5 4 5 | 70 97 | (-) 21478 | 0.005666 | | 1 2 3 1 | 22 1 1 4 | 159 70 | (-) 15546 | 0.005053 | | 1 2 3 1 | 23 1 1 4 | 160 70 | (-) 15547 | -0.005945 | | 1 2 3 1 | 26 1 1 4 | 163 70 | (-) 15550 | -0.011253 | | 1 2 3 1 | 27 1 1 4 | 164 70 | (-) 15551 | 0.006413 | | 1 2 3 1 | 32 1 1 4 | 169 70 | (-) 15556 | -0.006138 | | 1 2 3 1 | 33 1 2 4 | 213 70 | (+) 15600 | -0.006891 | | 1 2 3 1 | 33 1 2 4 | 213 70 | (-) 15600 | 0.014402 | | 1 2 3 1 | 34 1 2 4 | 214 70 | (-) 15601 | -0.008385 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.005500 | | 1 2 3 1 | 22 2 1 5 | 159 94 | (-) 20898 | 0.004645 | | 1 2 3 1 | 23 2 1 5 | 160 94 | (-) 20899 | 0.004594 | | 1 2 3 1 | 24 2 1 5 | 161 94 | (-) 20900 | -0.005748 | | 3 1 1 2 | 1 12 4 1 | 70 127 | (+) 28168 | -0.006891 | | 3 1 1 2 | 1 12 4 1 | 70 127 | (-) 28168 | -0.014402 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.005500 | | 3 1 1 2 | 1 13 4 1 | 70 128 | (-) 28391 | 0.008385 | | 3 1 1 2 | 1 23 4 2 | 70 181 | (-) 40210 | -0.005053 | | 3 1 1 2 | 2 23 5 2 | 94 181 | (-) 40234 | -0.004645 | | 3 1 1 2 | 1 24 4 2 | 70 182 | (-) 40433 | 0.005945 | | 3 1 1 2 | 2 24 5 2 | 94 182 | (-) 40457 | -0.004594 | | 3 1 1 2 | 2 25 5 2 | 94 183 | (-) 40680 | 0.005748 | | 3 1 1 2 | 1 27 4 2 | 70 185 | (-) 41102 | -0.011253 | | 3 1 1 2 | 1 28 4 2 | 70 186 | (-) 41325 | -0.006413 | | 3 1 1 2 | 1 33 4 2 | 70 191 | (-) 42440 | -0.006138 | | 1 1 3 2 | 24 12 1 1 | 161 127 | (-) 28259 | 0.004608 | | 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | -0.004821 | | 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | -0.006836 | | 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | 0.009902 | | 1 1 3 2 | 33 25 2 2 | 213 183 | (-) 40799 | -0.004608 | | 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | -0.005232 | | 1 1 3 2 | 22 27 1 2 | 159 185 | (+) 41191 | -0.005375 | | 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | -0.004821 | | 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | -0.007175 | | 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | -0.006836 | | 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | 0.008623 | | 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | 0.009902 | | 1 1 3 2 | 25 27 1 2 | 162 185 | (+) 41194 | -0.005301 | | 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | -0.005232 | | 4 1 1 1 | 11 36 1 4 | 11 165 | (+) 73848 | -0.013830 | | 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | 0.021141 | | 4 1 1 1 | 1 36 2 4 | 12 165 | (-) 73849 | -0.004439 | | 4 1 1 1 | 2 36 2 4 | 13 165 | (+) 73850 | -0.008456 | | 4 1 1 1 | 2 36 2 4 | 13 165 | (-) 73850 | 0.009436 | | 4 1 1 1 | 3 36 2 4 | 14 165 | (+) 73851 | -0.007930 | | 4 1 1 1 | 3 36 2 4 | 14 165 | (-) 73851 | 0.012478 | | 4 1 1 1 | 6 36 2 4 | 17 165 | (-) 73854 | 0.005025 | | 4 1 1 1 | 7 36 2 4 | 18 165 | (-) 73855 | 0.005053 | | 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | 0.004641 | | 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | -0.013024 | | 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | -0.008754 | | 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | 0.005310 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | -0.005749 | | 4 1 1 1 | 4 40 4 4 | 37 169 | (+) 74462 | 0.005039 | | 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | -0.007398 | | 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | 0.004880 | | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.020052 | | 3 1 2 1 | 2 36 2 4 | 80 165 | (-) 73917 | -0.010414 | | 3 1 2 1 | 4 36 2 4 | 82 165 | (-) 73919 | -0.005622 | | 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | 0.004481 | | 2 1 3 1 | 14 35 1 4 | 115 164 | (-) 73805 | 0.010438 | | 2 1 3 1 | 16 35 1 4 | 117 164 | (+) 73807 | 0.005057 | | 2 1 3 1 | 16 35 1 4 | 117 164 | (-) 73807 | -0.006161 | | 2 1 3 1 | 17 35 1 4 | 118 164 | (-) 73808 | 0.006086 | | 2 1 3 1 | 18 35 1 4 | 119 164 | (+) 73809 | -0.004944 | | 2 1 3 1 | 18 35 1 4 | 119 164 | (-) 73809 | -0.009726 | | 2 1 3 1 | 20 35 1 4 | 121 164 | (+) 73811 | 0.005035 | | 2 1 3 1 | 20 35 1 4 | 121 164 | (-) 73811 | -0.004681 | | 2 1 3 1 | 1 35 2 4 | 125 164 | (-) 73815 | -0.005260 | | 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.015865 | | 2 1 3 1 | 2 36 2 4 | 126 165 | (+) 73963 | 0.009002 | | 2 1 3 1 | 2 36 2 4 | 126 165 | (-) 73963 | -0.008685 | | 2 1 3 1 | 4 36 2 4 | 128 165 | (-) 73965 | 0.006547 | | 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | -0.004490 | | 4 2 1 2 | 10 23 2 2 | 21 261 | (+) 87970 | -0.013830 | | 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.021141 | | 4 2 1 2 | 11 23 2 2 | 22 261 | (-) 87971 | -0.004439 | | 4 2 1 2 | 1 23 3 2 | 23 261 | (+) 87972 | -0.008456 | | 4 2 1 2 | 1 23 3 2 | 23 261 | (-) 87972 | 0.009436 | | 4 2 1 2 | 2 23 3 2 | 24 261 | (+) 87973 | -0.007930 | | 4 2 1 2 | 2 23 3 2 | 24 261 | (-) 87973 | 0.012478 | | 4 2 1 2 | 5 23 3 2 | 27 261 | (-) 87976 | 0.005025 | | 4 2 1 2 | 6 23 3 2 | 28 261 | (-) 87977 | 0.005053 | | 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.015865 | | 3 2 2 2 | 12 23 2 2 | 90 261 | (-) 88039 | -0.008685 | | 3 2 2 2 | 14 23 2 2 | 92 261 | (-) 88041 | 0.006547 | | 2 2 3 2 | 1 22 2 2 | 125 260 | (-) 87927 | 0.010438 | | 2 2 3 2 | 3 22 2 2 | 127 260 | (+) 87929 | 0.005057 | | 2 2 3 2 | 3 22 2 2 | 127 260 | (-) 87929 | -0.006161 | | 2 2 3 2 | 4 22 2 2 | 128 260 | (-) 87930 | 0.006086 | | 2 2 3 2 | 5 22 2 2 | 129 260 | (+) 87931 | 0.004944 | | 2 2 3 2 | 5 22 2 2 | 129 260 | (-) 87931 | 0.009726 | | 2 2 3 2 | 7 22 2 2 | 131 260 | (+) 87933 | 0.005035 | | 2 2 3 2 | 7 22 2 2 | 131 260 | (-) 87933 | -0.004681 | | 2 2 3 2 | 11 22 2 2 | 135 260 | (-) 87937 | 0.005260 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.020052 | | 2 2 3 2 | 12 23 2 2 | 136 261 | (-) 88085 | -0.010414 | | 2 2 3 2 | 14 23 2 2 | 138 261 | (-) 88087 | -0.005622 | | 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | 0.004641 | | 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | -0.013024 | | 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | -0.008754 | | 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | 0.005310 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | -0.005749 | | 4 3 1 3 | 3 4 5 1 | 47 265 | (+) 88584 | 0.005039 | | 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | -0.007398 | | 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | 0.004880 | | 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | -0.004490 | | 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | 0.004481 | | 2 3 3 3 | 2 6 2 1 | 126 267 | (+) 88957 | -0.009002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.198831 Printed all double excitations greater than 0.004319 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6499 % Double Excitation Contribution (+/-): 0.2431 % / 1.1070 % ||T1||/||T2|| : 8.5481 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 | | 0.677383 | | 3 2 | 1 2 | 79 | | -0.677383 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.026836 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.026836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.198645 Printed all double excitations greater than 0.023239 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9010 % Double Excitation Contribution (+/-): 0.1882 % / 0.9107 % ||T1||/||T2|| : 9.4866 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 | | 0.209482 | | 2 3 | 2 2 | 126 | | 0.653431 | | 3 2 | 1 2 | 79 | | 0.209483 | | 3 2 | 2 2 | 80 | | 0.653431 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.005240 | | 3 2 1 1 | 3 2 5 4 | 95 71 | (-) 15705 | 0.004611 | | 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005051 | | 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.005240 | | 3 2 1 1 | 2 3 4 5 | 71 95 | (-) 21033 | -0.004611 | | 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005051 | | 1 2 3 1 | 22 1 1 4 | 159 70 | (-) 15546 | 0.004273 | | 1 2 3 1 | 33 1 2 4 | 213 70 | (-) 15600 | 0.004444 | | 1 2 3 1 | 22 2 1 4 | 159 71 | (-) 15769 | 0.005044 | | 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | -0.004477 | | 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.009256 | | 1 2 3 1 | 32 2 1 4 | 169 71 | (-) 15779 | -0.006379 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.005591 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.016408 | | 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.007858 | | 1 2 3 1 | 33 3 2 4 | 213 72 | (-) 16046 | -0.004665 | | 1 2 3 1 | 22 2 1 5 | 159 94 | (-) 20898 | 0.010473 | | 1 2 3 1 | 25 2 1 5 | 162 94 | (-) 20901 | 0.004275 | | 1 2 3 1 | 30 2 1 5 | 167 94 | (-) 20906 | 0.005210 | | 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.008023 | | 1 2 3 1 | 22 3 1 5 | 159 95 | (-) 21121 | -0.008825 | | 3 1 1 2 | 1 12 4 1 | 70 127 | (-) 28168 | -0.004444 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.005591 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.016408 | | 3 1 1 2 | 3 12 4 1 | 72 127 | (-) 28170 | 0.004665 | | 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.007858 | | 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.008023 | | 3 1 1 2 | 1 23 4 2 | 70 181 | (-) 40210 | -0.004273 | | 3 1 1 2 | 2 23 4 2 | 71 181 | (-) 40211 | -0.005044 | | 3 1 1 2 | 2 23 5 2 | 94 181 | (-) 40234 | -0.010473 | | 3 1 1 2 | 3 23 5 2 | 95 181 | (-) 40235 | 0.008825 | | 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | 0.004477 | | 3 1 1 2 | 2 26 5 2 | 94 184 | (-) 40903 | -0.004275 | | 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.009256 | | 3 1 1 2 | 2 31 5 2 | 94 189 | (-) 42018 | -0.005210 | | 3 1 1 2 | 2 33 4 2 | 71 191 | (-) 42441 | -0.006379 | | 1 1 3 2 | 34 12 1 1 | 171 127 | (-) 28269 | 0.005136 | | 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.004481 | | 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | -0.014807 | | 1 1 3 2 | 32 23 1 2 | 169 181 | (-) 40309 | -0.005240 | | 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | 0.004495 | | 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | -0.006226 | | 1 1 3 2 | 22 27 1 2 | 159 185 | (+) 41191 | -0.004928 | | 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | -0.014807 | | 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | 0.005995 | | 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | 0.004495 | | 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | -0.006226 | | 1 1 3 2 | 30 27 1 2 | 167 185 | (-) 41199 | -0.004901 | | 1 1 3 2 | 33 27 1 2 | 170 185 | (-) 41202 | -0.004573 | | 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.004481 | | 1 1 3 2 | 26 31 1 2 | 163 189 | (+) 42087 | 0.004784 | | 1 1 3 2 | 26 31 1 2 | 163 189 | (-) 42087 | -0.004901 | | 1 1 3 2 | 22 33 1 2 | 159 191 | (-) 42529 | -0.005240 | | 1 1 3 2 | 26 34 1 2 | 163 192 | (-) 42756 | -0.004573 | | 1 1 3 2 | 33 35 2 2 | 213 193 | (-) 43029 | 0.005136 | | 4 1 1 1 | 2 36 2 4 | 13 165 | (+) 73850 | -0.004315 | | 4 1 1 1 | 2 36 2 4 | 13 165 | (-) 73850 | 0.005560 | | 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | -0.013500 | | 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | 0.014842 | | 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | 0.006333 | | 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.007503 | | 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.004750 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.006662 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.008897 | | 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | 0.004302 | | 4 1 1 1 | 9 38 3 4 | 31 167 | (-) 74162 | 0.005598 | | 4 1 1 1 | 3 38 4 4 | 36 167 | (-) 74167 | 0.005280 | | 4 1 1 1 | 4 40 4 4 | 37 169 | (+) 74462 | -0.004824 | | 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | 0.011576 | | 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | -0.005932 | | 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.004861 | | 4 1 1 1 | 7 2 3 5 | 29 174 | (-) 75189 | 0.004304 | | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.007464 | | 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.016911 | | 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.007747 | | 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.005575 | | 3 1 2 1 | 11 5 2 5 | 89 177 | (-) 75690 | 0.004906 | | 3 1 2 1 | 12 5 2 5 | 90 177 | (-) 75691 | -0.004454 | | 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.006440 | | 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.005679 | | 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | 0.008412 | | 2 1 3 1 | 6 37 2 4 | 130 166 | (-) 74114 | -0.005239 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | -0.006189 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.010842 | | 2 1 3 1 | 9 37 2 4 | 133 166 | (-) 74117 | 0.005000 | | 2 1 3 1 | 14 37 2 4 | 138 166 | (-) 74122 | -0.005648 | | 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.010566 | | 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.006437 | | 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.008028 | | 4 2 1 2 | 1 23 3 2 | 23 261 | (+) 87972 | -0.004315 | | 4 2 1 2 | 1 23 3 2 | 23 261 | (-) 87972 | 0.005560 | | 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.006440 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.007464 | | 4 3 1 3 | 1 2 1 1 | 1 263 | (-) 88244 | 0.005648 | | 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | -0.013500 | | 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | 0.014842 | | 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | 0.006333 | | 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.007502 | | 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.004750 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.006662 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.008897 | | 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | 0.004302 | | 4 3 1 3 | 8 2 4 1 | 41 263 | (-) 88284 | 0.005598 | | 4 3 1 3 | 2 2 5 1 | 46 263 | (-) 88289 | -0.005280 | | 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.007747 | | 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.005575 | | 4 3 1 3 | 3 4 5 1 | 47 265 | (+) 88584 | -0.004824 | | 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | 0.011576 | | 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | -0.005932 | | 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.004861 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.005679 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.010566 | | 3 3 2 3 | 21 12 2 1 | 99 273 | (-) 89812 | 0.004907 | | 3 3 2 3 | 22 12 2 1 | 100 273 | (-) 89813 | -0.004454 | | 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | 0.008412 | | 2 3 3 3 | 16 1 2 1 | 140 262 | (-) 88236 | -0.005239 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | 0.006189 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.010842 | | 2 3 3 3 | 19 1 2 1 | 143 262 | (-) 88239 | 0.005000 | | 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.006437 | | 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.008028 | | 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.016911 | | 2 3 3 3 | 16 8 2 1 | 140 269 | (-) 89265 | 0.004304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.198898 Printed all double excitations greater than 0.004193 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 : -460.4549181011108772 Iter. 1: Coupled cluster CC3 energy : -460.4666154146842132 Iter. 2: Coupled cluster CC3 energy : -460.4669939637808511 Iter. 3: Coupled cluster CC3 energy : -460.4672593250816135 Iter. 4: Coupled cluster CC3 energy : -460.4672795440160940 Iter. 5: Coupled cluster CC3 energy : -460.4672716994347184 Iter. 6: Coupled cluster CC3 energy : -460.4672721661273727 Iter. 7: Coupled cluster CC3 energy : -460.4672726566937513 Iter. 8: Coupled cluster CC3 energy : -460.4672724952358180 Iter. 9: Coupled cluster CC3 energy : -460.4672724890708082 CC3 energy converged to within 0.10D-07 is -460.467272489071 Final 2-norm of the CC vector function: 8.59751127D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0810643664 Total RSTAR energy: -460.4549181011 Total CC3 energy: -460.4672724891 +--------------------------------------------+ ! 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= 0.535937 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3817554471 10.3880941462 2 0.4973375831 13.5332440563 3 0.5329464790 14.5022114022 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.085517041937180 @@ 1 2 -459.969934905953721 @@ 1 3 -459.934326010113750 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1715 % Double Excitation Contribution : 5.8285 % ||T1||/||T2|| : 4.0196 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 | | 0.917424 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.096396 | | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.049231 | | 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.056189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9255 Printed all single excitations greater than 0.194084 Printed all double excitations greater than 0.048284 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0363 % Double Excitation Contribution : 4.9637 % ||T1||/||T2|| : 4.3756 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 | | 0.669492 | | 3 3 | 1 2 | 285 | | -0.669492 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.051450 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.051450 | | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.057764 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.057764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.194973 Printed all double excitations greater than 0.044559 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5369 % Double Excitation Contribution : 6.4631 % ||T1||/||T2|| : 3.8043 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 | | -0.200433 | | 1 1 | 2 5 | 174 | | -0.658581 | | 1 1 | 3 5 | 175 | | 0.361250 | | 2 2 | 1 2 | 239 | | 0.340988 | | 2 2 | 2 2 | 240 | | -0.209284 | | 3 3 | 1 2 | 285 | | 0.340988 | | 3 3 | 2 2 | 286 | | -0.209284 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | 0.058774 | | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.054217 | | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.056341 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.056341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.193429 Printed all double excitations greater than 0.050845 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= 0.532946 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.381761 10.388243 2 0.497338 13.533244 3 0.532948 14.502256 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.934324388976393 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1715 % Double Excitation Contribution : 5.8285 % ||T1||/||T2|| : 4.0196 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 | | 0.917423 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.096396 | | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.049231 | | 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.056189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9255 Printed all single excitations greater than 0.194084 Printed all double excitations greater than 0.048284 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0363 % Double Excitation Contribution : 4.9637 % ||T1||/||T2|| : 4.3756 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 | | 0.669492 | | 3 3 | 1 2 | 285 | | -0.669492 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.051450 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.051450 | | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.057764 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.057764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.194973 Printed all double excitations greater than 0.044559 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5368 % Double Excitation Contribution : 6.4632 % ||T1||/||T2|| : 3.8043 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 | | -0.200412 | | 1 1 | 2 5 | 174 | | -0.658582 | | 1 1 | 3 5 | 175 | | 0.361250 | | 2 2 | 1 2 | 239 | | 0.340991 | | 2 2 | 2 2 | 240 | | -0.209287 | | 3 3 | 1 2 | 285 | | 0.340991 | | 3 3 | 2 2 | 286 | | -0.209287 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | 0.058775 | | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.054216 | | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.056340 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.056340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.193429 Printed all double excitations greater than 0.050845 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= 0.497338 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.381852 10.390722 2 0.497382 13.534461 Converged root to diff. -0.000045 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.969890192309151 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1885 % Double Excitation Contribution : 5.8115 % ||T1||/||T2|| : 4.0258 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 | | 0.917468 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.096168 | | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.049165 | | 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.056102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9255 Printed all single excitations greater than 0.194101 Printed all double excitations greater than 0.048214 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0560 % Double Excitation Contribution : 4.9440 % ||T1||/||T2|| : 4.3848 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 | | 0.669580 | | 3 3 | 1 2 | 285 | | -0.669580 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.051215 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.051215 | | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.057620 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.057620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.194993 Printed all double excitations greater than 0.044470 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.381852 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.382130 10.398293 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.382130 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.382130 10.398280 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -460.085142711806952 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2373 % Double Excitation Contribution : 5.7627 % ||T1||/||T2|| : 4.0439 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 | | 0.917614 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.095484 | | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.048964 | | 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.055837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9256 Printed all single excitations greater than 0.194152 Printed all double excitations greater than 0.048011 -------------------------- 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= 0.486409 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2547337033 6.9316566722 2 0.4659946768 12.6803601899 3 0.4847233569 13.1899935005 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.212538785752429 @@ 1 2 -460.001277812283035 @@ 1 3 -459.982549132159477 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1260 % Double Excitation Contribution (+/-): 0.1872 % / 0.6868 % ||T1||/||T2|| : 10.6499 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 | | 0.908062 | | 1 1 | 2 5 | 174 | | -0.323974 | | 1 1 | 4 5 | 176 | | 0.222298 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.019107 | | 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.023022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.199124 Printed all double excitations greater than 0.018697 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7333 % Double Excitation Contribution (+/-): 0.4187 % / 0.8480 % ||T1||/||T2|| : 8.8285 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 | | 0.650660 | | 2 2 | 2 2 | 240 | | -0.229035 | | 3 3 | 1 2 | 285 | | 0.650660 | | 3 3 | 2 2 | 286 | | -0.229035 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.027504 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.027504 | | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.034027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.198729 Printed all double excitations greater than 0.022510 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5088 % Double Excitation Contribution (+/-): 0.3051 % / 1.1861 % ||T1||/||T2|| : 8.1278 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 | | -0.664934 | | 2 2 | 2 2 | 240 | | 0.208339 | | 3 3 | 1 2 | 285 | | 0.664934 | | 3 3 | 2 2 | 286 | | -0.208339 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.026387 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.026387 | | 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.042745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.198503 Printed all double excitations greater than 0.024423 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= 0.484723 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254734 6.931652 2 0.465993 12.680314 3 0.484721 13.189942 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.982551038902216 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1260 % Double Excitation Contribution (+/-): 0.1872 % / 0.6868 % ||T1||/||T2|| : 10.6499 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 | | 0.908062 | | 1 1 | 2 5 | 174 | | -0.323974 | | 1 1 | 4 5 | 176 | | 0.222298 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.019107 | | 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.023022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.199124 Printed all double excitations greater than 0.018697 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7333 % Double Excitation Contribution (+/-): 0.4187 % / 0.8480 % ||T1||/||T2|| : 8.8285 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 | | 0.650660 | | 2 2 | 2 2 | 240 | | -0.229035 | | 3 3 | 1 2 | 285 | | 0.650660 | | 3 3 | 2 2 | 286 | | -0.229035 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.027504 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.027504 | | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.034027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.198729 Printed all double excitations greater than 0.022510 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1899 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5088 % Double Excitation Contribution (+/-): 0.3051 % / 1.1861 % ||T1||/||T2|| : 8.1278 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 | | -0.664934 | | 2 2 | 2 2 | 240 | | 0.208339 | | 3 3 | 1 2 | 285 | | 0.664934 | | 3 3 | 2 2 | 286 | | -0.208339 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.026387 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.026387 | | 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.042745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.198503 Printed all double excitations greater than 0.024423 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= 0.465993 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254732 6.931600 2 0.466007 12.680686 Converged root to diff. -0.000014 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -460.001265848460719 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1260 % Double Excitation Contribution (+/-): 0.1872 % / 0.6868 % ||T1||/||T2|| : 10.6499 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 | | 0.908061 | | 1 1 | 2 5 | 174 | | -0.323974 | | 1 1 | 4 5 | 176 | | 0.222298 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.019107 | | 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.023022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.199124 Printed all double excitations greater than 0.018697 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7354 % Double Excitation Contribution (+/-): 0.4178 % / 0.8468 % ||T1||/||T2|| : 8.8362 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 | | 0.650670 | | 2 2 | 2 2 | 240 | | -0.229034 | | 3 3 | 1 2 | 285 | | 0.650670 | | 3 3 | 2 2 | 286 | | -0.229034 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.027464 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.027464 | | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.033974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.198731 Printed all double excitations greater than 0.022491 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.254732 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254912 6.936498 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.254912 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254912 6.936498 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -460.212360860905903 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1369 % Double Excitation Contribution (+/-): 0.1845 % / 0.6786 % ||T1||/||T2|| : 10.7171 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 | | 0.908083 | | 1 1 | 2 5 | 174 | | -0.324023 | | 1 1 | 4 5 | 176 | | 0.222314 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.018896 | | 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.022841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.199135 Printed all double excitations greater than 0.018581 ******************************************************************************* -------------------------- 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= 0.467858 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2101210900 5.7176857094 2 0.4215619768 11.4712849201 3 0.4649314036 12.6514270535 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.257151399113411 @@ 2 2 -460.045710512230016 @@ 2 3 -460.002341085513990 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9619 % Double Excitation Contribution : 9.0381 % ||T1||/||T2|| : 3.1724 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 | | 0.907314 | | 1 2 | 2 2 | 160 | | -0.229551 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.172454 | | 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | 0.080008 | | 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | -0.064163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.190748 Printed all double excitations greater than 0.060127 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3790 % Double Excitation Contribution : 6.6210 % ||T1||/||T2|| : 3.7555 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 | | 0.216193 | | 1 2 | 2 2 | 160 | | 0.876269 | | 1 2 | 3 2 | 161 | | -0.311295 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.053659 | | 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.106408 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.085609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.193266 Printed all double excitations greater than 0.051462 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2942 % Double Excitation Contribution : 5.7058 % ||T1||/||T2|| : 4.0652 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 | | 0.286764 | | 1 2 | 3 2 | 161 | | 0.914856 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.055578 | | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.085096 | | 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.048897 | | 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | 0.062784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.194210 Printed all double excitations greater than 0.047774 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= 0.464931 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.210128 5.717877 2 0.421562 11.471294 3 0.464935 12.651512 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -460.002337974605098 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9620 % Double Excitation Contribution : 9.0380 % ||T1||/||T2|| : 3.1725 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 | | 0.907319 | | 1 2 | 2 2 | 160 | | -0.229538 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.172450 | | 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | 0.080008 | | 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | -0.064162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.190748 Printed all double excitations greater than 0.060126 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3793 % Double Excitation Contribution : 6.6207 % ||T1||/||T2|| : 3.7556 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 | | 0.216180 | | 1 2 | 2 2 | 160 | | 0.876269 | | 1 2 | 3 2 | 161 | | -0.311306 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.053651 | | 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.106404 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.085602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.193266 Printed all double excitations greater than 0.051461 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2960 % Double Excitation Contribution : 5.7040 % ||T1||/||T2|| : 4.0659 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 | | 0.286748 | | 1 2 | 3 2 | 161 | | 0.914872 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.055556 | | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.085081 | | 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.048888 | | 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | 0.062769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.194212 Printed all double excitations greater than 0.047766 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= 0.421562 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.210256 5.721346 2 0.421616 11.472744 Converged root to diff. -0.000053 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -460.045656901062216 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0047 % Double Excitation Contribution : 8.9953 % ||T1||/||T2|| : 3.1807 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 | | 0.907581 | | 1 2 | 2 2 | 160 | | -0.229430 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.171804 | | 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | 0.079794 | | 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | -0.064019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.190793 Printed all double excitations greater than 0.059984 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4135 % Double Excitation Contribution : 6.5865 % ||T1||/||T2|| : 3.7660 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 | | 0.216064 | | 1 2 | 2 2 | 160 | | 0.876492 | | 1 2 | 3 2 | 161 | | -0.311294 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.053388 | | 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.105883 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.085271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.193301 Printed all double excitations greater than 0.051328 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.210256 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.210834 5.737092 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.210834 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.210833 5.737059 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -460.256439442078374 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1782 % Double Excitation Contribution : 8.8218 % ||T1||/||T2|| : 3.2149 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 | | 0.908647 | | 1 2 | 2 2 | 160 | | -0.228989 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.169132 | | 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | 0.078921 | | 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | -0.063401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.190975 Printed all double excitations greater than 0.059403 ******************************************************************************* -------------------------- 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= 0.459362 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1936306009 5.2689566765 2 0.4053767388 11.0308621897 3 0.4567831250 12.4297011155 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.273641888150394 @@ 2 2 -460.061895750254564 @@ 2 3 -460.010489364054024 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9221 % Double Excitation Contribution (+/-): 0.2231 % / 1.8548 % ||T1||/||T2|| : 6.8648 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 | | 0.930494 | | 1 2 | 2 2 | 160 | | -0.262229 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.074218 | | 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | -0.038317 | | 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.030332 | | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.031070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.197911 Printed all double excitations greater than 0.028830 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2146 % Double Excitation Contribution (+/-): 0.3998 % / 1.3855 % ||T1||/||T2|| : 7.4169 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 | | 0.221933 | | 1 2 | 2 2 | 160 | | 0.866266 | | 1 2 | 3 2 | 161 | | -0.377418 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.026974 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.035194 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.053063 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.026862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.198207 Printed all double excitations greater than 0.026724 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1813 % Double Excitation Contribution (+/-): 0.4029 % / 1.4157 % ||T1||/||T2|| : 7.3474 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 | | 0.342929 | | 1 2 | 3 2 | 161 | | 0.907410 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.039616 | | 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.036783 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.028380 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | -0.031545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.198173 Printed all double excitations greater than 0.026972 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= 0.456783 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.193630 5.268936 2 0.405372 11.030725 3 0.456778 12.429567 Converged root to diff. 0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -460.010494283801904 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9221 % Double Excitation Contribution (+/-): 0.2231 % / 1.8548 % ||T1||/||T2|| : 6.8648 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 | | 0.930497 | | 1 2 | 2 2 | 160 | | -0.262217 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.074218 | | 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | -0.038317 | | 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.030332 | | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.031070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.197911 Printed all double excitations greater than 0.028830 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2146 % Double Excitation Contribution (+/-): 0.3998 % / 1.3856 % ||T1||/||T2|| : 7.4169 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 | | 0.221920 | | 1 2 | 2 2 | 160 | | 0.866285 | | 1 2 | 3 2 | 161 | | -0.377379 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.026975 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.035195 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.053065 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.026863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.198207 Printed all double excitations greater than 0.026724 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1814 % Double Excitation Contribution (+/-): 0.4029 % / 1.4157 % ||T1||/||T2|| : 7.3475 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 | | 0.342882 | | 1 2 | 3 2 | 161 | | 0.907431 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.039615 | | 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.036783 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.028378 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | -0.031546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.198173 Printed all double excitations greater than 0.026971 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= 0.405372 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.193747 5.272119 2 0.405419 11.032012 Converged root to diff. -0.000047 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -460.061853508140587 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9337 % Double Excitation Contribution (+/-): 0.2218 % / 1.8445 % ||T1||/||T2|| : 6.8844 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 | | 0.930608 | | 1 2 | 2 2 | 160 | | -0.262076 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.073887 | | 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | -0.038209 | | 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.030256 | | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.030915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.197923 Printed all double excitations greater than 0.028750 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2269 % Double Excitation Contribution (+/-): 0.3962 % / 1.3769 % ||T1||/||T2|| : 7.4430 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 | | 0.221756 | | 1 2 | 2 2 | 160 | | 0.866408 | | 1 2 | 3 2 | 161 | | -0.377334 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.026825 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.034925 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.052762 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.026739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.198219 Printed all double excitations greater than 0.026632 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.193747 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.194190 5.284177 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.194190 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.194190 5.284177 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -460.273082552310370 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9756 % Double Excitation Contribution (+/-): 0.2178 % / 1.8066 % ||T1||/||T2|| : 6.9568 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 | | 0.930967 | | 1 2 | 2 2 | 160 | | -0.261643 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.072607 | | 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | -0.037772 | | 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.029954 | | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.030404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.197965 Printed all double excitations greater than 0.028456 ******************************************************************************* -------------------------- 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= 0.467858 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2101210900 5.7176857094 2 0.4215619768 11.4712849201 3 0.4649314036 12.6514270535 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.257151399113354 @@ 3 2 -460.045710512230187 @@ 3 3 -460.002341085514104 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9619 % Double Excitation Contribution : 9.0381 % ||T1||/||T2|| : 3.1724 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 | | 0.907314 | | 1 3 | 2 2 | 182 | | -0.229551 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.172454 | | 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | 0.080008 | | 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | -0.064163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.190748 Printed all double excitations greater than 0.060127 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3790 % Double Excitation Contribution : 6.6210 % ||T1||/||T2|| : 3.7555 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 | | 0.216193 | | 1 3 | 2 2 | 182 | | 0.876269 | | 1 3 | 3 2 | 183 | | -0.311295 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.053659 | | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.085609 | | 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.106408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.193266 Printed all double excitations greater than 0.051462 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2942 % Double Excitation Contribution : 5.7058 % ||T1||/||T2|| : 4.0652 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 | | 0.286764 | | 1 3 | 3 2 | 183 | | 0.914856 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.055578 | | 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.048897 | | 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | 0.062784 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.085096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.194210 Printed all double excitations greater than 0.047774 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= 0.464931 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.210128 5.717877 2 0.421562 11.471294 3 0.464935 12.651512 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -460.002337974605155 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9620 % Double Excitation Contribution : 9.0380 % ||T1||/||T2|| : 3.1725 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 | | 0.907319 | | 1 3 | 2 2 | 182 | | -0.229538 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.172450 | | 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | 0.080008 | | 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | -0.064162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.190748 Printed all double excitations greater than 0.060126 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3793 % Double Excitation Contribution : 6.6207 % ||T1||/||T2|| : 3.7556 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 | | 0.216180 | | 1 3 | 2 2 | 182 | | 0.876269 | | 1 3 | 3 2 | 183 | | -0.311306 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.053651 | | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.085602 | | 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.106404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.193266 Printed all double excitations greater than 0.051461 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2960 % Double Excitation Contribution : 5.7040 % ||T1||/||T2|| : 4.0659 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 | | 0.286748 | | 1 3 | 3 2 | 183 | | 0.914872 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.055556 | | 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.048888 | | 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | 0.062769 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.085081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.194212 Printed all double excitations greater than 0.047766 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= 0.421562 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.210256 5.721346 2 0.421616 11.472744 Converged root to diff. -0.000053 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -460.045656901062557 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0047 % Double Excitation Contribution : 8.9953 % ||T1||/||T2|| : 3.1807 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 | | 0.907581 | | 1 3 | 2 2 | 182 | | -0.229430 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.171804 | | 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | 0.079794 | | 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | -0.064019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.190793 Printed all double excitations greater than 0.059984 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4135 % Double Excitation Contribution : 6.5865 % ||T1||/||T2|| : 3.7660 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 | | 0.216064 | | 1 3 | 2 2 | 182 | | 0.876492 | | 1 3 | 3 2 | 183 | | -0.311294 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.053388 | | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.085271 | | 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.105883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.193301 Printed all double excitations greater than 0.051328 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.210256 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.210834 5.737092 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.210834 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.210833 5.737059 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -460.256439442078488 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1782 % Double Excitation Contribution : 8.8218 % ||T1||/||T2|| : 3.2149 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 | | 0.908647 | | 1 3 | 2 2 | 182 | | -0.228989 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.169132 | | 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | 0.078921 | | 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | -0.063401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.190975 Printed all double excitations greater than 0.059403 ******************************************************************************* -------------------------- 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= 0.459362 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1936306009 5.2689566765 2 0.4053767388 11.0308621897 3 0.4567831250 12.4297011155 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.273641888150394 @@ 3 2 -460.061895750254621 @@ 3 3 -460.010489364054024 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9221 % Double Excitation Contribution (+/-): 0.2231 % / 1.8548 % ||T1||/||T2|| : 6.8648 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 | | 0.930494 | | 1 3 | 2 2 | 182 | | -0.262229 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.031070 | | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.074218 | | 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | -0.038317 | | 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.030332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.197911 Printed all double excitations greater than 0.028830 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2146 % Double Excitation Contribution (+/-): 0.3998 % / 1.3855 % ||T1||/||T2|| : 7.4169 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 | | 0.221933 | | 1 3 | 2 2 | 182 | | 0.866266 | | 1 3 | 3 2 | 183 | | -0.377418 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.026974 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.026862 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.035194 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.053063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.198207 Printed all double excitations greater than 0.026724 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1813 % Double Excitation Contribution (+/-): 0.4029 % / 1.4157 % ||T1||/||T2|| : 7.3474 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 | | 0.342929 | | 1 3 | 3 2 | 183 | | 0.907410 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.039616 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.028380 | | 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | -0.031545 | | 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.036783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.198173 Printed all double excitations greater than 0.026972 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= 0.456783 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.193630 5.268936 2 0.405372 11.030725 3 0.456778 12.429567 Converged root to diff. 0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -460.010494283802188 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9221 % Double Excitation Contribution (+/-): 0.2231 % / 1.8548 % ||T1||/||T2|| : 6.8648 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 | | 0.930497 | | 1 3 | 2 2 | 182 | | -0.262217 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.031070 | | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.074218 | | 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | -0.038317 | | 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.030332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.197911 Printed all double excitations greater than 0.028830 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2146 % Double Excitation Contribution (+/-): 0.3998 % / 1.3856 % ||T1||/||T2|| : 7.4169 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 | | 0.221920 | | 1 3 | 2 2 | 182 | | 0.866285 | | 1 3 | 3 2 | 183 | | -0.377379 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.026975 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.026863 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.035195 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.053065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.198207 Printed all double excitations greater than 0.026724 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1814 % Double Excitation Contribution (+/-): 0.4029 % / 1.4157 % ||T1||/||T2|| : 7.3475 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 | | 0.342882 | | 1 3 | 3 2 | 183 | | 0.907431 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.039615 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.028378 | | 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | -0.031546 | | 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.036783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.198173 Printed all double excitations greater than 0.026971 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= 0.405372 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.193747 5.272119 2 0.405419 11.032012 Converged root to diff. -0.000047 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -460.061853508140700 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9337 % Double Excitation Contribution (+/-): 0.2218 % / 1.8445 % ||T1||/||T2|| : 6.8844 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 | | 0.930608 | | 1 3 | 2 2 | 182 | | -0.262076 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.030915 | | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.073887 | | 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | -0.038209 | | 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.030256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.197923 Printed all double excitations greater than 0.028750 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2269 % Double Excitation Contribution (+/-): 0.3962 % / 1.3769 % ||T1||/||T2|| : 7.4430 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 | | 0.221756 | | 1 3 | 2 2 | 182 | | 0.866408 | | 1 3 | 3 2 | 183 | | -0.377334 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.026825 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.026739 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.034925 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.052762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.198219 Printed all double excitations greater than 0.026632 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.193747 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.194190 5.284177 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.194190 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.194190 5.284177 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -460.273082552310484 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9756 % Double Excitation Contribution (+/-): 0.2178 % / 1.8066 % ||T1||/||T2|| : 6.9568 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 | | 0.930967 | | 1 3 | 2 2 | 182 | | -0.261643 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.030404 | | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.072607 | | 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | -0.037772 | | 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.029954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.197965 Printed all double excitations greater than 0.028456 ******************************************************************************* -------------------------- 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= 0.544436 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4973279043 13.5329806826 2 0.4995433966 13.5932672949 3 0.5426525035 14.7663257660 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.969944584757570 @@ 4 2 -459.967729092453794 @@ 4 3 -459.924619985544098 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3083 % Double Excitation Contribution : 5.6917 % ||T1||/||T2|| : 4.0706 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 | | 0.666920 | | 3 2 | 1 2 | 79 | | 0.666920 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.051303 | | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.061889 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.053260 | | 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | -0.051303 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.053260 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.061889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9530 Printed all single excitations greater than 0.194225 Printed all double excitations greater than 0.047715 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4999 % Double Excitation Contribution : 5.5001 % ||T1||/||T2|| : 4.1450 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 | | -0.658807 | | 3 2 | 1 2 | 79 | | 0.658807 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.051842 | | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.050113 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.050113 | | 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | 0.051842 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.050113 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.050113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9399 Printed all single excitations greater than 0.194422 Printed all double excitations greater than 0.046905 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6064 % Double Excitation Contribution : 5.3936 % ||T1||/||T2|| : 4.1881 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 | | 0.651284 | | 3 2 | 2 2 | 80 | | -0.651281 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.010270 | | 3 2 1 1 | 3 2 5 4 | 95 71 | 15705 | 0.009796 | | 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.010318 | | 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.010270 | | 3 2 1 1 | 2 3 4 5 | 71 95 | 21033 | -0.009796 | | 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.010318 | | 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | 0.014637 | | 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | -0.013227 | | 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.035376 | | 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | 0.015858 | | 1 2 3 1 | 32 2 1 4 | 169 71 | 15779 | -0.016014 | | 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.035376 | | 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.016014 | | 1 2 3 1 | 34 2 1 5 | 171 94 | 20910 | 0.017618 | | 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | -0.017618 | | 1 2 3 1 | 22 3 1 5 | 159 95 | 21121 | 0.012495 | | 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.035376 | | 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.016014 | | 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | 0.017618 | | 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | -0.014637 | | 3 1 1 2 | 3 23 5 2 | 95 181 | 40235 | -0.012495 | | 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | 0.013227 | | 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.035376 | | 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | -0.015858 | | 3 1 1 2 | 2 33 4 2 | 71 191 | 42441 | -0.016014 | | 3 1 1 2 | 2 35 5 2 | 94 193 | 42910 | 0.017618 | | 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.034570 | | 1 1 3 2 | 23 12 1 1 | 160 127 | 28258 | -0.010467 | | 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.009695 | | 1 1 3 2 | 25 12 1 1 | 162 127 | 28260 | 0.013616 | | 1 1 3 2 | 30 12 1 1 | 167 127 | 28265 | 0.010568 | | 1 1 3 2 | 22 13 1 1 | 159 128 | 28480 | -0.010582 | | 1 1 3 2 | 26 23 1 2 | 163 181 | 40303 | 0.034570 | | 1 1 3 2 | 32 23 1 2 | 169 181 | 40309 | 0.010582 | | 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.034570 | | 1 1 3 2 | 34 23 2 2 | 214 181 | 40354 | 0.010582 | | 1 1 3 2 | 26 24 1 2 | 163 182 | 40526 | -0.010467 | | 1 1 3 2 | 33 24 2 2 | 213 182 | 40576 | 0.010467 | | 1 1 3 2 | 26 25 1 2 | 163 183 | 40749 | -0.009695 | | 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.009695 | | 1 1 3 2 | 26 26 1 2 | 163 184 | 40972 | 0.013616 | | 1 1 3 2 | 33 26 2 2 | 213 184 | 41022 | -0.013616 | | 1 1 3 2 | 22 27 1 2 | 159 185 | 41191 | 0.034570 | | 1 1 3 2 | 23 27 1 2 | 160 185 | 41192 | -0.010467 | | 1 1 3 2 | 24 27 1 2 | 161 185 | 41193 | -0.009695 | | 1 1 3 2 | 25 27 1 2 | 162 185 | 41194 | 0.013616 | | 1 1 3 2 | 30 27 1 2 | 167 185 | 41199 | 0.010568 | | 1 1 3 2 | 26 31 1 2 | 163 189 | 42087 | 0.010568 | | 1 1 3 2 | 33 31 2 2 | 213 189 | 42137 | -0.010568 | | 1 1 3 2 | 22 33 1 2 | 159 191 | 42529 | 0.010582 | | 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | -0.010970 | | 4 1 1 1 | 2 36 2 4 | 13 165 | 73850 | 0.012132 | | 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | 0.040384 | | 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | -0.019662 | | 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | 0.011194 | | 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.021457 | | 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | 0.009397 | | 4 1 1 1 | 9 38 3 4 | 31 167 | 74162 | 0.012280 | | 4 1 1 1 | 3 38 4 4 | 36 167 | 74167 | 0.010970 | | 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | 0.027774 | | 4 1 1 1 | 5 40 4 4 | 38 169 | 74463 | -0.014065 | | 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.011493 | | 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.011291 | | 4 1 1 1 | 7 2 3 5 | 29 174 | 75189 | 0.010722 | | 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.016332 | | 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | 0.009645 | | 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.022724 | | 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.011892 | | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.017242 | | 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | -0.041973 | | 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | 0.009969 | | 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.018603 | | 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.016332 | | 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | 0.009991 | | 3 1 2 1 | 11 5 2 5 | 89 177 | 75690 | 0.010059 | | 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.022724 | | 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.011892 | | 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | 0.010970 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.017242 | | 2 1 3 1 | 23 36 1 4 | 124 165 | 73961 | -0.012156 | | 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | 0.018273 | | 2 1 3 1 | 6 37 2 4 | 130 166 | 74114 | -0.011049 | | 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.022724 | | 2 1 3 1 | 9 37 2 4 | 133 166 | 74117 | 0.010679 | | 2 1 3 1 | 14 37 2 4 | 138 166 | 74122 | -0.011892 | | 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | -0.025470 | | 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | 0.009969 | | 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.013747 | | 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.016332 | | 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.016332 | | 4 2 1 2 | 1 23 3 2 | 23 261 | 87972 | -0.012132 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.017242 | | 3 2 2 2 | 10 23 2 2 | 88 261 | 88037 | 0.012156 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.017242 | | 4 3 1 3 | 1 2 1 1 | 1 263 | 88244 | -0.011892 | | 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | -0.040385 | | 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | 0.019662 | | 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | -0.011194 | | 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | -0.021457 | | 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | -0.009397 | | 4 3 1 3 | 8 2 4 1 | 41 263 | 88284 | -0.012280 | | 4 3 1 3 | 2 2 5 1 | 46 263 | 88289 | 0.010970 | | 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.018603 | | 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.016332 | | 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | -0.009991 | | 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | -0.027774 | | 4 3 1 3 | 4 4 5 1 | 48 265 | 88585 | 0.014066 | | 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.011493 | | 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.016332 | | 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.016332 | | 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | -0.009645 | | 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | 0.025470 | | 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | -0.009969 | | 3 3 2 3 | 21 12 2 1 | 99 273 | 89812 | -0.010059 | | 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | -0.018273 | | 2 3 3 3 | 16 1 2 1 | 140 262 | 88236 | 0.011049 | | 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.022725 | | 2 3 3 3 | 19 1 2 1 | 143 262 | 88239 | -0.010679 | | 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.013747 | | 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.016332 | | 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | 0.041973 | | 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | -0.009969 | | 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.011291 | | 2 3 3 3 | 16 8 2 1 | 140 269 | 89265 | -0.010722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9426 Printed all single excitations greater than 0.194532 Printed all double excitations greater than 0.009290 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= 0.542653 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.497329 13.533000 2 0.499544 13.593277 3 0.542653 14.766345 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 -459.924619265146191 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3083 % Double Excitation Contribution : 5.6917 % ||T1||/||T2|| : 4.0706 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 | | 0.666920 | | 3 2 | 1 2 | 79 | | 0.666920 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.051303 | | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.061889 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.053260 | | 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | -0.051303 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.053260 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.061889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9530 Printed all single excitations greater than 0.194225 Printed all double excitations greater than 0.047715 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4999 % Double Excitation Contribution : 5.5001 % ||T1||/||T2|| : 4.1450 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 | | -0.658806 | | 3 2 | 1 2 | 79 | | 0.658806 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.051842 | | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.050113 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.050113 | | 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | 0.051842 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.050113 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.050113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9399 Printed all single excitations greater than 0.194422 Printed all double excitations greater than 0.046905 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6064 % Double Excitation Contribution : 5.3936 % ||T1||/||T2|| : 4.1881 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 | | 0.651284 | | 3 2 | 2 2 | 80 | | -0.651281 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.010270 | | 3 2 1 1 | 3 2 5 4 | 95 71 | 15705 | 0.009796 | | 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.010318 | | 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.010270 | | 3 2 1 1 | 2 3 4 5 | 71 95 | 21033 | -0.009796 | | 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.010318 | | 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | 0.014637 | | 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | -0.013227 | | 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.035376 | | 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | 0.015858 | | 1 2 3 1 | 32 2 1 4 | 169 71 | 15779 | -0.016014 | | 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.035376 | | 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.016014 | | 1 2 3 1 | 34 2 1 5 | 171 94 | 20910 | 0.017618 | | 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | -0.017618 | | 1 2 3 1 | 22 3 1 5 | 159 95 | 21121 | 0.012495 | | 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.035376 | | 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.016014 | | 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | 0.017618 | | 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | -0.014637 | | 3 1 1 2 | 3 23 5 2 | 95 181 | 40235 | -0.012495 | | 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | 0.013227 | | 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.035376 | | 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | -0.015858 | | 3 1 1 2 | 2 33 4 2 | 71 191 | 42441 | -0.016014 | | 3 1 1 2 | 2 35 5 2 | 94 193 | 42910 | 0.017618 | | 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.034570 | | 1 1 3 2 | 23 12 1 1 | 160 127 | 28258 | -0.010467 | | 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.009695 | | 1 1 3 2 | 25 12 1 1 | 162 127 | 28260 | 0.013616 | | 1 1 3 2 | 30 12 1 1 | 167 127 | 28265 | 0.010568 | | 1 1 3 2 | 22 13 1 1 | 159 128 | 28480 | -0.010582 | | 1 1 3 2 | 26 23 1 2 | 163 181 | 40303 | 0.034570 | | 1 1 3 2 | 32 23 1 2 | 169 181 | 40309 | 0.010582 | | 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.034570 | | 1 1 3 2 | 34 23 2 2 | 214 181 | 40354 | 0.010582 | | 1 1 3 2 | 26 24 1 2 | 163 182 | 40526 | -0.010467 | | 1 1 3 2 | 33 24 2 2 | 213 182 | 40576 | 0.010467 | | 1 1 3 2 | 26 25 1 2 | 163 183 | 40749 | -0.009695 | | 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.009695 | | 1 1 3 2 | 26 26 1 2 | 163 184 | 40972 | 0.013616 | | 1 1 3 2 | 33 26 2 2 | 213 184 | 41022 | -0.013616 | | 1 1 3 2 | 22 27 1 2 | 159 185 | 41191 | 0.034570 | | 1 1 3 2 | 23 27 1 2 | 160 185 | 41192 | -0.010467 | | 1 1 3 2 | 24 27 1 2 | 161 185 | 41193 | -0.009695 | | 1 1 3 2 | 25 27 1 2 | 162 185 | 41194 | 0.013616 | | 1 1 3 2 | 30 27 1 2 | 167 185 | 41199 | 0.010568 | | 1 1 3 2 | 26 31 1 2 | 163 189 | 42087 | 0.010568 | | 1 1 3 2 | 33 31 2 2 | 213 189 | 42137 | -0.010568 | | 1 1 3 2 | 22 33 1 2 | 159 191 | 42529 | 0.010582 | | 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | -0.010970 | | 4 1 1 1 | 2 36 2 4 | 13 165 | 73850 | 0.012132 | | 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | 0.040385 | | 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | -0.019662 | | 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | 0.011194 | | 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.021457 | | 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | 0.009397 | | 4 1 1 1 | 9 38 3 4 | 31 167 | 74162 | 0.012280 | | 4 1 1 1 | 3 38 4 4 | 36 167 | 74167 | 0.010970 | | 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | 0.027774 | | 4 1 1 1 | 5 40 4 4 | 38 169 | 74463 | -0.014066 | | 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.011493 | | 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.011291 | | 4 1 1 1 | 7 2 3 5 | 29 174 | 75189 | 0.010722 | | 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.016332 | | 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | 0.009645 | | 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.022725 | | 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.011892 | | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.017242 | | 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | -0.041973 | | 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | 0.009969 | | 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.018603 | | 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.016332 | | 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | 0.009991 | | 3 1 2 1 | 11 5 2 5 | 89 177 | 75690 | 0.010059 | | 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.022724 | | 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.011892 | | 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | 0.010970 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.017242 | | 2 1 3 1 | 23 36 1 4 | 124 165 | 73961 | -0.012156 | | 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | 0.018273 | | 2 1 3 1 | 6 37 2 4 | 130 166 | 74114 | -0.011049 | | 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.022724 | | 2 1 3 1 | 9 37 2 4 | 133 166 | 74117 | 0.010679 | | 2 1 3 1 | 14 37 2 4 | 138 166 | 74122 | -0.011892 | | 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | -0.025470 | | 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | 0.009969 | | 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.013747 | | 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.016332 | | 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.016332 | | 4 2 1 2 | 1 23 3 2 | 23 261 | 87972 | -0.012132 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.017242 | | 3 2 2 2 | 10 23 2 2 | 88 261 | 88037 | 0.012156 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.017242 | | 4 3 1 3 | 1 2 1 1 | 1 263 | 88244 | -0.011892 | | 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | -0.040385 | | 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | 0.019662 | | 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | -0.011194 | | 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | -0.021457 | | 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | -0.009397 | | 4 3 1 3 | 8 2 4 1 | 41 263 | 88284 | -0.012280 | | 4 3 1 3 | 2 2 5 1 | 46 263 | 88289 | 0.010970 | | 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.018603 | | 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.016332 | | 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | -0.009991 | | 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | -0.027774 | | 4 3 1 3 | 4 4 5 1 | 48 265 | 88585 | 0.014066 | | 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.011493 | | 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.016332 | | 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.016332 | | 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | -0.009645 | | 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | 0.025470 | | 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | -0.009969 | | 3 3 2 3 | 21 12 2 1 | 99 273 | 89812 | -0.010059 | | 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | -0.018273 | | 2 3 3 3 | 16 1 2 1 | 140 262 | 88236 | 0.011049 | | 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.022725 | | 2 3 3 3 | 19 1 2 1 | 143 262 | 88239 | -0.010679 | | 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.013747 | | 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.016332 | | 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | 0.041973 | | 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | -0.009969 | | 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.011291 | | 2 3 3 3 | 16 8 2 1 | 140 269 | 89265 | -0.010722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9426 Printed all single excitations greater than 0.194532 Printed all double excitations greater than 0.009290 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= 0.499544 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.497381 13.534413 2 0.499586 13.594439 Converged root to diff. -0.000043 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.967686016875859 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3362 % Double Excitation Contribution : 5.6638 % ||T1||/||T2|| : 4.0812 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 | | 0.667053 | | 3 2 | 1 2 | 79 | | 0.667053 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.051029 | | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.061744 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.053096 | | 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | -0.051029 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.053096 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.061744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.194254 Printed all double excitations greater than 0.047598 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5239 % Double Excitation Contribution : 5.4761 % ||T1||/||T2|| : 4.1547 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 | | -0.658896 | | 3 2 | 1 2 | 79 | | 0.658896 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.051599 | | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.049943 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.049943 | | 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | 0.051599 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.049943 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.049943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9400 Printed all single excitations greater than 0.194447 Printed all double excitations greater than 0.046802 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.497381 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.497381 13.534438 Converged root to diff. -0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.969891034265572 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3362 % Double Excitation Contribution : 5.6638 % ||T1||/||T2|| : 4.0812 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 | | 0.667053 | | 3 2 | 1 2 | 79 | | 0.667053 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.051029 | | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.061744 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.053096 | | 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | -0.051029 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.053096 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.061744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.194254 Printed all double excitations greater than 0.047598 ******************************************************************************* -------------------------- 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= 0.524030 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4846924683 13.1891529786 2 0.5009181719 13.6306768337 3 0.5228967199 14.2287435473 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.982580020769205 @@ 4 2 -459.966354317156743 @@ 4 3 -459.944375769169994 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5030 % Double Excitation Contribution (+/-): 0.3065 % / 1.1905 % ||T1||/||T2|| : 8.1117 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 | | 0.664917 | | 2 3 | 2 2 | 126 | | -0.208320 | | 3 2 | 1 2 | 79 | | 0.664917 | | 3 2 | 2 2 | 80 | | -0.208320 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | 0.026490 | | 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.026490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.198497 Printed all double excitations greater than 0.024470 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2321 % Double Excitation Contribution (+/-): 0.3258 % / 1.4422 % ||T1||/||T2|| : 7.4541 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 | | 0.676218 | | 3 2 | 1 2 | 79 | | -0.676218 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.030203 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.030203 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.198224 Printed all double excitations greater than 0.026593 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6065 % Double Excitation Contribution (+/-): 0.2437 % / 1.1498 % ||T1||/||T2|| : 8.4119 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 | | 0.209803 | | 2 3 | 2 2 | 126 | | 0.652621 | | 3 2 | 1 2 | 79 | | 0.209803 | | 3 2 | 2 2 | 80 | | 0.652621 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.005427 | | 3 2 1 1 | 3 2 5 4 | 95 71 | (-) 15705 | 0.004818 | | 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005170 | | 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.005427 | | 3 2 1 1 | 2 3 4 5 | 71 95 | (-) 21033 | -0.004818 | | 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005170 | | 1 2 3 1 | 22 1 1 4 | 159 70 | (-) 15546 | 0.004785 | | 1 2 3 1 | 33 1 2 4 | 213 70 | (-) 15600 | 0.004775 | | 1 2 3 1 | 22 2 1 4 | 159 71 | (-) 15769 | 0.005431 | | 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | -0.004960 | | 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.010056 | | 1 2 3 1 | 32 2 1 4 | 169 71 | (-) 15779 | -0.006593 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.006014 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.017726 | | 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.008137 | | 1 2 3 1 | 33 3 2 4 | 213 72 | (-) 16046 | -0.004855 | | 1 2 3 1 | 22 2 1 5 | 159 94 | (-) 20898 | 0.013034 | | 1 2 3 1 | 25 2 1 5 | 162 94 | (-) 20901 | 0.005178 | | 1 2 3 1 | 30 2 1 5 | 167 94 | (-) 20906 | 0.005551 | | 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.008343 | | 1 2 3 1 | 22 3 1 5 | 159 95 | (-) 21121 | -0.009872 | | 3 1 1 2 | 1 12 4 1 | 70 127 | (-) 28168 | -0.004775 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.006014 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.017726 | | 3 1 1 2 | 3 12 4 1 | 72 127 | (-) 28170 | 0.004855 | | 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.008137 | | 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.008343 | | 3 1 1 2 | 1 23 4 2 | 70 181 | (-) 40210 | -0.004785 | | 3 1 1 2 | 2 23 4 2 | 71 181 | (-) 40211 | -0.005431 | | 3 1 1 2 | 2 23 5 2 | 94 181 | (-) 40234 | -0.013034 | | 3 1 1 2 | 3 23 5 2 | 95 181 | (-) 40235 | 0.009872 | | 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | 0.004960 | | 3 1 1 2 | 2 26 5 2 | 94 184 | (-) 40903 | -0.005178 | | 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.010056 | | 3 1 1 2 | 2 31 5 2 | 94 189 | (-) 42018 | -0.005551 | | 3 1 1 2 | 2 33 4 2 | 71 191 | (-) 42441 | -0.006593 | | 1 1 3 2 | 34 12 1 1 | 171 127 | (-) 28269 | 0.005384 | | 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.004724 | | 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | -0.020022 | | 1 1 3 2 | 32 23 1 2 | 169 181 | (-) 40309 | -0.005850 | | 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | 0.005765 | | 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | 0.005271 | | 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | -0.007781 | | 1 1 3 2 | 22 27 1 2 | 159 185 | (+) 41191 | -0.005229 | | 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | -0.020022 | | 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | 0.005765 | | 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | 0.007211 | | 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | 0.005271 | | 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | -0.007781 | | 1 1 3 2 | 30 27 1 2 | 167 185 | (-) 41199 | -0.005390 | | 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.004724 | | 1 1 3 2 | 26 31 1 2 | 163 189 | (+) 42087 | 0.005313 | | 1 1 3 2 | 26 31 1 2 | 163 189 | (-) 42087 | -0.005390 | | 1 1 3 2 | 22 33 1 2 | 159 191 | (-) 42529 | -0.005850 | | 1 1 3 2 | 33 35 2 2 | 213 193 | (-) 43029 | 0.005384 | | 4 1 1 1 | 2 36 2 4 | 13 165 | (+) 73850 | -0.005185 | | 4 1 1 1 | 2 36 2 4 | 13 165 | (-) 73850 | 0.006507 | | 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | -0.016929 | | 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | 0.019218 | | 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | 0.007733 | | 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.009428 | | 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.005508 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.007714 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.010472 | | 4 1 1 1 | 9 38 3 4 | 31 167 | (-) 74162 | 0.006103 | | 4 1 1 1 | 3 38 4 4 | 36 167 | (-) 74167 | 0.005443 | | 4 1 1 1 | 4 40 4 4 | 37 169 | (+) 74462 | -0.006349 | | 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | 0.013062 | | 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | -0.006652 | | 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.005343 | | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.008846 | | 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.019699 | | 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.008246 | | 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.005829 | | 3 1 2 1 | 11 5 2 5 | 89 177 | (-) 75690 | 0.005154 | | 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.007620 | | 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.006971 | | 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | 0.009248 | | 2 1 3 1 | 6 37 2 4 | 130 166 | (-) 74114 | -0.005739 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | -0.006662 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.011823 | | 2 1 3 1 | 9 37 2 4 | 133 166 | (-) 74117 | 0.005366 | | 2 1 3 1 | 14 37 2 4 | 138 166 | (-) 74122 | -0.005927 | | 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.012880 | | 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.006936 | | 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.008335 | | 4 2 1 2 | 1 23 3 2 | 23 261 | (+) 87972 | -0.005185 | | 4 2 1 2 | 1 23 3 2 | 23 261 | (-) 87972 | 0.006507 | | 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.007620 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.008846 | | 4 3 1 3 | 1 2 1 1 | 1 263 | (-) 88244 | 0.005927 | | 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | -0.016929 | | 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | 0.019218 | | 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | 0.007733 | | 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.009428 | | 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.005508 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.007714 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.010472 | | 4 3 1 3 | 8 2 4 1 | 41 263 | (-) 88284 | 0.006103 | | 4 3 1 3 | 2 2 5 1 | 46 263 | (-) 88289 | -0.005443 | | 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.008246 | | 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.005829 | | 4 3 1 3 | 3 4 5 1 | 47 265 | (+) 88584 | -0.006349 | | 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | 0.013062 | | 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | -0.006652 | | 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.005343 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.006971 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.012880 | | 3 3 2 3 | 21 12 2 1 | 99 273 | (-) 89812 | 0.005154 | | 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | 0.009248 | | 2 3 3 3 | 16 1 2 1 | 140 262 | (-) 88236 | -0.005739 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | 0.006662 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.011823 | | 2 3 3 3 | 19 1 2 1 | 143 262 | (-) 88239 | 0.005366 | | 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.006936 | | 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.008335 | | 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.019699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.198602 Printed all double excitations greater than 0.004722 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= 0.522897 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.484691 13.189116 2 0.500917 13.630636 3 0.522896 14.228720 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.944376630042996 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5030 % Double Excitation Contribution (+/-): 0.3065 % / 1.1905 % ||T1||/||T2|| : 8.1117 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 | | 0.664917 | | 2 3 | 2 2 | 126 | | -0.208323 | | 3 2 | 1 2 | 79 | | 0.664917 | | 3 2 | 2 2 | 80 | | -0.208323 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | 0.026490 | | 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.026490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.198497 Printed all double excitations greater than 0.024470 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2321 % Double Excitation Contribution (+/-): 0.3258 % / 1.4422 % ||T1||/||T2|| : 7.4541 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 | | 0.676218 | | 3 2 | 1 2 | 79 | | -0.676218 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.030203 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.030203 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.198224 Printed all double excitations greater than 0.026593 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6065 % Double Excitation Contribution (+/-): 0.2437 % / 1.1498 % ||T1||/||T2|| : 8.4119 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 | | 0.209803 | | 2 3 | 2 2 | 126 | | 0.652621 | | 3 2 | 1 2 | 79 | | 0.209803 | | 3 2 | 2 2 | 80 | | 0.652621 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.005427 | | 3 2 1 1 | 3 2 5 4 | 95 71 | (-) 15705 | 0.004818 | | 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005170 | | 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.005427 | | 3 2 1 1 | 2 3 4 5 | 71 95 | (-) 21033 | -0.004818 | | 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005170 | | 1 2 3 1 | 22 1 1 4 | 159 70 | (-) 15546 | 0.004785 | | 1 2 3 1 | 33 1 2 4 | 213 70 | (-) 15600 | 0.004775 | | 1 2 3 1 | 22 2 1 4 | 159 71 | (-) 15769 | 0.005431 | | 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | -0.004960 | | 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.010056 | | 1 2 3 1 | 32 2 1 4 | 169 71 | (-) 15779 | -0.006593 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.006014 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.017726 | | 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.008137 | | 1 2 3 1 | 33 3 2 4 | 213 72 | (-) 16046 | -0.004855 | | 1 2 3 1 | 22 2 1 5 | 159 94 | (-) 20898 | 0.013034 | | 1 2 3 1 | 25 2 1 5 | 162 94 | (-) 20901 | 0.005178 | | 1 2 3 1 | 30 2 1 5 | 167 94 | (-) 20906 | 0.005551 | | 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.008343 | | 1 2 3 1 | 22 3 1 5 | 159 95 | (-) 21121 | -0.009872 | | 3 1 1 2 | 1 12 4 1 | 70 127 | (-) 28168 | -0.004775 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.006014 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.017726 | | 3 1 1 2 | 3 12 4 1 | 72 127 | (-) 28170 | 0.004855 | | 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.008137 | | 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.008343 | | 3 1 1 2 | 1 23 4 2 | 70 181 | (-) 40210 | -0.004785 | | 3 1 1 2 | 2 23 4 2 | 71 181 | (-) 40211 | -0.005431 | | 3 1 1 2 | 2 23 5 2 | 94 181 | (-) 40234 | -0.013034 | | 3 1 1 2 | 3 23 5 2 | 95 181 | (-) 40235 | 0.009872 | | 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | 0.004960 | | 3 1 1 2 | 2 26 5 2 | 94 184 | (-) 40903 | -0.005178 | | 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.010056 | | 3 1 1 2 | 2 31 5 2 | 94 189 | (-) 42018 | -0.005551 | | 3 1 1 2 | 2 33 4 2 | 71 191 | (-) 42441 | -0.006593 | | 1 1 3 2 | 34 12 1 1 | 171 127 | (-) 28269 | 0.005384 | | 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.004724 | | 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | -0.020022 | | 1 1 3 2 | 32 23 1 2 | 169 181 | (-) 40309 | -0.005850 | | 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | 0.005765 | | 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | 0.005271 | | 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | -0.007781 | | 1 1 3 2 | 22 27 1 2 | 159 185 | (+) 41191 | -0.005229 | | 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | -0.020022 | | 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | 0.005765 | | 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | 0.007211 | | 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | 0.005271 | | 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | -0.007781 | | 1 1 3 2 | 30 27 1 2 | 167 185 | (-) 41199 | -0.005390 | | 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.004724 | | 1 1 3 2 | 26 31 1 2 | 163 189 | (+) 42087 | 0.005313 | | 1 1 3 2 | 26 31 1 2 | 163 189 | (-) 42087 | -0.005390 | | 1 1 3 2 | 22 33 1 2 | 159 191 | (-) 42529 | -0.005850 | | 1 1 3 2 | 33 35 2 2 | 213 193 | (-) 43029 | 0.005384 | | 4 1 1 1 | 2 36 2 4 | 13 165 | (+) 73850 | -0.005185 | | 4 1 1 1 | 2 36 2 4 | 13 165 | (-) 73850 | 0.006507 | | 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | -0.016929 | | 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | 0.019218 | | 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | 0.007733 | | 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.009428 | | 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.005508 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.007714 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.010472 | | 4 1 1 1 | 9 38 3 4 | 31 167 | (-) 74162 | 0.006103 | | 4 1 1 1 | 3 38 4 4 | 36 167 | (-) 74167 | 0.005443 | | 4 1 1 1 | 4 40 4 4 | 37 169 | (+) 74462 | -0.006349 | | 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | 0.013062 | | 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | -0.006652 | | 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.005343 | | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.008846 | | 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.019699 | | 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.008246 | | 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.005829 | | 3 1 2 1 | 11 5 2 5 | 89 177 | (-) 75690 | 0.005154 | | 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.007620 | | 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.006971 | | 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | 0.009248 | | 2 1 3 1 | 6 37 2 4 | 130 166 | (-) 74114 | -0.005739 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | -0.006662 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.011823 | | 2 1 3 1 | 9 37 2 4 | 133 166 | (-) 74117 | 0.005366 | | 2 1 3 1 | 14 37 2 4 | 138 166 | (-) 74122 | -0.005927 | | 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.012880 | | 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.006936 | | 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.008335 | | 4 2 1 2 | 1 23 3 2 | 23 261 | (+) 87972 | -0.005185 | | 4 2 1 2 | 1 23 3 2 | 23 261 | (-) 87972 | 0.006507 | | 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.007620 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.008846 | | 4 3 1 3 | 1 2 1 1 | 1 263 | (-) 88244 | 0.005927 | | 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | -0.016929 | | 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | 0.019218 | | 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | 0.007733 | | 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.009428 | | 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.005508 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.007714 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.010472 | | 4 3 1 3 | 8 2 4 1 | 41 263 | (-) 88284 | 0.006103 | | 4 3 1 3 | 2 2 5 1 | 46 263 | (-) 88289 | -0.005443 | | 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.008246 | | 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.005829 | | 4 3 1 3 | 3 4 5 1 | 47 265 | (+) 88584 | -0.006349 | | 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | 0.013062 | | 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | -0.006652 | | 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.005343 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.006971 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.012880 | | 3 3 2 3 | 21 12 2 1 | 99 273 | (-) 89812 | 0.005154 | | 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | 0.009248 | | 2 3 3 3 | 16 1 2 1 | 140 262 | (-) 88236 | -0.005739 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | 0.006662 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.011823 | | 2 3 3 3 | 19 1 2 1 | 143 262 | (-) 88239 | 0.005366 | | 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.006936 | | 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.008335 | | 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.019699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.198602 Printed all double excitations greater than 0.004722 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= 0.500917 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.484710 13.189633 2 0.500942 13.631323 Converged root to diff. -0.000025 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.966330582162016 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5061 % Double Excitation Contribution (+/-): 0.3057 % / 1.1882 % ||T1||/||T2|| : 8.1203 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 | | 0.664926 | | 2 3 | 2 2 | 126 | | -0.208337 | | 3 2 | 1 2 | 79 | | 0.664926 | | 3 2 | 2 2 | 80 | | -0.208337 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | 0.026443 | | 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.026443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.198500 Printed all double excitations greater than 0.024445 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2361 % Double Excitation Contribution (+/-): 0.3249 % / 1.4390 % ||T1||/||T2|| : 7.4628 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 | | 0.676230 | | 3 2 | 1 2 | 79 | | -0.676230 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.030161 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.030161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.198228 Printed all double excitations greater than 0.026562 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.484710 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.484727 13.190085 Converged root to diff. -0.000017 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.982545766657211 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5089 % Double Excitation Contribution (+/-): 0.3050 % / 1.1861 % ||T1||/||T2|| : 8.1281 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 | | 0.664935 | | 2 3 | 2 2 | 126 | | -0.208342 | | 3 2 | 1 2 | 79 | | 0.664935 | | 3 2 | 2 2 | 80 | | -0.208342 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | 0.026394 | | 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.026394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.198503 Printed all double excitations greater than 0.024422 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -460.0810643664 Total MP2 energy: -460.4388385343 Total CC2 energy: -460.4403926117 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3877154 | 10.55027 | 85093.690 | 96.91 | | ^1A1 | 2 | 0.5026440 | 13.67764 | 110317.595 | 97.05 | | ^1A1 | 3 | 0.5377201 | 14.63211 | 118015.923 | 96.36 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2557557 | 6.95947 | 56131.893 | 99.45 | | ^3A1 | 2 | 0.4691063 | 12.76503 | 102956.933 | 99.18 | | ^3A1 | 3 | 0.4888014 | 13.30096 | 107279.509 | 99.03 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2212531 | 6.02060 | 48559.437 | 95.82 | | ^1B1 | 2 | 0.4261363 | 11.59576 | 93526.099 | 95.92 | | ^1B1 | 3 | 0.4683159 | 12.74352 | 102783.448 | 96.30 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2008297 | 5.46485 | 44077.023 | 98.93 | | ^3B1 | 2 | 0.4089327 | 11.12763 | 89750.359 | 98.84 | | ^3B1 | 3 | 0.4594273 | 12.50165 | 100832.633 | 98.77 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2212531 | 6.02060 | 48559.437 | 95.82 | | ^1B2 | 2 | 0.4261363 | 11.59576 | 93526.099 | 95.92 | | ^1B2 | 3 | 0.4683159 | 12.74352 | 102783.448 | 96.30 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2008297 | 5.46485 | 44077.023 | 98.93 | | ^3B2 | 2 | 0.4089327 | 11.12763 | 89750.359 | 98.84 | | ^3B2 | 3 | 0.4594273 | 12.50165 | 100832.633 | 98.77 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5026438 | 13.67763 | 110317.565 | 96.56 | | ^1A2 | 2 | 0.5050652 | 13.74352 | 110848.996 | 96.71 | | ^1A2 | 3 | 0.5492782 | 14.94662 | 120552.626 | 96.90 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4888005 | 13.30094 | 107279.311 | 99.03 | | ^3A2 | 2 | 0.5064714 | 13.78179 | 111157.633 | 98.89 | | ^3A2 | 3 | 0.5275886 | 14.35642 | 115792.307 | 99.14 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -460.0526772266 2 ^1A1 -459.9377486606 3 ^1A1 -459.9026724956 1 ^3A1 -460.1846368881 2 ^3A1 -459.9712863027 3 ^3A1 -459.9515911974 1 ^1B1 -460.2191395330 2 ^1B1 -460.0142563463 3 ^1B1 -459.9720767601 1 ^3B1 -460.2395629153 2 ^3B1 -460.0314598827 3 ^3B1 -459.9809653254 1 ^1B2 -460.2191395330 2 ^1B2 -460.0142563463 3 ^1B2 -459.9720767601 1 ^3B2 -460.2395629153 2 ^3B2 -460.0314598827 3 ^3B2 -459.9809653254 1 ^1A2 -459.9377487949 2 ^1A2 -459.9353274170 3 ^1A2 -459.8911144269 1 ^3A2 -459.9515921027 2 ^3A2 -459.9339211648 3 ^3A2 -459.9128040385 Total SCF energy: -460.0810643664 Total RSTAR energy: -460.4403926117 Total CCSD energy: -460.4549181011 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3855257 | 10.49069 | 84613.112 | 95.26 | | ^1A1 | 2 | 0.4996903 | 13.59726 | 109669.342 | 96.07 | | ^1A1 | 3 | 0.5359375 | 14.58360 | 117624.683 | 95.01 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2539576 | 6.91054 | 55737.259 | 99.26 | | ^3A1 | 2 | 0.4670615 | 12.70939 | 102508.142 | 99.00 | | ^3A1 | 3 | 0.4864091 | 13.23586 | 106754.450 | 98.83 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2159177 | 5.87542 | 47388.461 | 93.04 | | ^1B1 | 2 | 0.4248557 | 11.56091 | 93245.038 | 94.90 | | ^1B1 | 3 | 0.4678581 | 12.73107 | 102682.989 | 95.58 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1975157 | 5.37468 | 43349.694 | 98.40 | | ^3B1 | 2 | 0.4076060 | 11.09152 | 89459.182 | 98.66 | | ^3B1 | 3 | 0.4593624 | 12.49989 | 100818.398 | 98.67 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2159177 | 5.87542 | 47388.461 | 93.04 | | ^1B2 | 2 | 0.4248557 | 11.56091 | 93245.038 | 94.90 | | ^1B2 | 3 | 0.4678581 | 12.73107 | 102682.989 | 95.58 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1975157 | 5.37468 | 43349.694 | 98.40 | | ^3B2 | 2 | 0.4076060 | 11.09152 | 89459.182 | 98.66 | | ^3B2 | 3 | 0.4593624 | 12.49989 | 100818.398 | 98.67 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4996901 | 13.59726 | 109669.299 | 95.50 | | ^1A2 | 2 | 0.5018757 | 13.65673 | 110148.974 | 95.67 | | ^1A2 | 3 | 0.5444361 | 14.81486 | 119489.919 | 95.65 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4864097 | 13.23588 | 106754.578 | 98.83 | | ^3A2 | 2 | 0.5029575 | 13.68617 | 110386.409 | 98.65 | | ^3A2 | 3 | 0.5240301 | 14.25959 | 115011.318 | 98.90 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -460.0693923911 2 ^1A1 -459.9552278072 3 ^1A1 -459.9189806084 1 ^3A1 -460.2009604597 2 ^3A1 -459.9878566350 3 ^3A1 -459.9685090330 1 ^1B1 -460.2390003853 2 ^1B1 -460.0300624416 3 ^1B1 -459.9870599744 1 ^3B1 -460.2574023620 2 ^3B1 -460.0473120706 3 ^3B1 -459.9955556740 1 ^1B2 -460.2390003853 2 ^1B2 -460.0300624416 3 ^1B2 -459.9870599744 1 ^3B2 -460.2574023620 2 ^3B2 -460.0473120706 3 ^3B2 -459.9955556740 1 ^1A2 -459.9552280017 2 ^1A2 -459.9530424410 3 ^1A2 -459.9104819650 1 ^3A2 -459.9685084511 2 ^3A2 -459.9519606090 3 ^3A2 -459.9308879752 Total SCF energy: -460.0810643664 Total RSTAR energy: -460.4549181011 Total CC3 energy: -460.4672724891 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3821298 | 10.39828 | 83867.791 | 94.24 | | ^1A1 | 2 | 0.4973823 | 13.53446 | 109162.795 | 95.06 | | ^1A1 | 3 | 0.5329481 | 14.50226 | 116968.587 | 93.54 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2549116 | 6.93650 | 55946.635 | 99.14 | | ^3A1 | 2 | 0.4660066 | 12.68069 | 102276.635 | 98.74 | | ^3A1 | 3 | 0.4847215 | 13.18994 | 106384.061 | 98.51 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2108330 | 5.73706 | 46272.505 | 91.18 | | ^1B1 | 2 | 0.4216156 | 11.47274 | 92533.925 | 93.41 | | ^1B1 | 3 | 0.4649345 | 12.65151 | 102041.330 | 94.30 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1941899 | 5.28418 | 42619.764 | 97.98 | | ^3B1 | 2 | 0.4054190 | 11.03201 | 88979.181 | 98.23 | | ^3B1 | 3 | 0.4567782 | 12.42957 | 100251.227 | 98.18 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2108330 | 5.73706 | 46272.505 | 91.18 | | ^1B2 | 2 | 0.4216156 | 11.47274 | 92533.925 | 93.41 | | ^1B2 | 3 | 0.4649345 | 12.65151 | 102041.330 | 94.30 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1941899 | 5.28418 | 42619.764 | 97.98 | | ^3B2 | 2 | 0.4054190 | 11.03201 | 88979.181 | 98.23 | | ^3B2 | 3 | 0.4567782 | 12.42957 | 100251.227 | 98.18 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4973815 | 13.53444 | 109162.610 | 94.34 | | ^1A2 | 2 | 0.4995865 | 13.59444 | 109646.556 | 94.52 | | ^1A2 | 3 | 0.5426532 | 14.76635 | 119098.615 | 94.61 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4847267 | 13.19009 | 106385.218 | 98.51 | | ^3A2 | 2 | 0.5009419 | 13.63132 | 109944.039 | 98.24 | | ^3A2 | 3 | 0.5228959 | 14.22872 | 114762.375 | 98.61 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -460.0851427118 2 ^1A1 -459.9698901923 3 ^1A1 -459.9343243890 1 ^3A1 -460.2123608609 2 ^3A1 -460.0012658485 3 ^3A1 -459.9825510389 1 ^1B1 -460.2564394421 2 ^1B1 -460.0456569011 3 ^1B1 -460.0023379746 1 ^3B1 -460.2730825523 2 ^3B1 -460.0618535081 3 ^3B1 -460.0104942838 1 ^1B2 -460.2564394421 2 ^1B2 -460.0456569011 3 ^1B2 -460.0023379746 1 ^3B2 -460.2730825523 2 ^3B2 -460.0618535081 3 ^3B2 -460.0104942838 1 ^1A2 -459.9698910343 2 ^1A2 -459.9676860169 3 ^1A2 -459.9246192651 1 ^3A2 -459.9825457667 2 ^3A2 -459.9663305822 3 ^3A2 -459.9443766300 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 52280.762 24601.540 Date and time (Linux) : Thu Jan 23 02:12:18 2020 Host name : nazare086.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 14 hours 31 minutes 25 seconds Total wall time used in DALTON: 6 hours 50 minutes 3 seconds Date and time (Linux) : Thu Jan 23 02:12:18 2020 Host name : nazare086.cluster