************************************************************************ *************** 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 19:10:04 2020 Host name : nazare092.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/HCl/QZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=1.0 Atoms=1 H 0.0000000 0.0000000000 0.000 Charge=17.0 Atoms=1 Cl 0.00000000 0.0000000000 1.900 ******************************************************************* *********** 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 0.05322524 Isotope 1 1 : 0.00000000 0.00000000 -1.84677476 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- H 1.007825 Cl 34.968853 Total mass: 35.976678 amu Natural abundance: 75.759 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVQZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- H 1 1.0000 37 35 [6s3p2d1f|4s3p2d1f] Cl 1 17.0000 102 74 [16s11p3d2f1g|6s5p3d2f1g] ---------------------------------------------------------------------- total: 2 18.0000 139 109 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 H : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.8467747550 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0532252450 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 : 1.005437 0.000000 Max interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Cl H 1.005437 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 0.990273 0.000000 1.000000 0.000000 IC 0.990273 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 510343.13 MHz ( 17.023214 cm-1) @ Nuclear repulsion energy : 8.947368421053 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 48 25 25 11 Symmetry A1 ( 1) 1 H s 1 2 H s 2 3 H s 3 4 H s 4 5 H pz 7 6 H pz 10 7 H pz 13 8 H dxx 14 9 H dyy 17 10 H dzz 19 11 H dxx 20 12 H dyy 23 13 H dzz 25 14 H fxxz 28 15 H fyyz 33 16 H fzzz 35 17 Cl s 36 18 Cl s 37 19 Cl s 38 20 Cl s 39 21 Cl s 40 22 Cl s 41 23 Cl pz 44 24 Cl pz 47 25 Cl pz 50 26 Cl pz 53 27 Cl pz 56 28 Cl dxx 57 29 Cl dyy 60 30 Cl dzz 62 31 Cl dxx 63 32 Cl dyy 66 33 Cl dzz 68 34 Cl dxx 69 35 Cl dyy 72 36 Cl dzz 74 37 Cl fxxz 77 38 Cl fyyz 82 39 Cl fzzz 84 40 Cl fxxz 87 41 Cl fyyz 92 42 Cl fzzz 94 43 Cl g500 95 44 Cl g500 98 45 Cl g500 100 46 Cl g500 105 47 Cl g500 107 48 Cl g500 109 Symmetry B1 ( 2) 49 H px 5 50 H px 8 51 H px 11 52 H dxz 16 53 H dxz 22 54 H fxxx 26 55 H fxyy 29 56 H fxzz 31 57 Cl px 42 58 Cl px 45 59 Cl px 48 60 Cl px 51 61 Cl px 54 62 Cl dxz 59 63 Cl dxz 65 64 Cl dxz 71 65 Cl fxxx 75 66 Cl fxyy 78 67 Cl fxzz 80 68 Cl fxxx 85 69 Cl fxyy 88 70 Cl fxzz 90 71 Cl g500 97 72 Cl g500 102 73 Cl g500 104 Symmetry B2 ( 3) 74 H py 6 75 H py 9 76 H py 12 77 H dyz 18 78 H dyz 24 79 H fxxy 27 80 H fyyy 32 81 H fyzz 34 82 Cl py 43 83 Cl py 46 84 Cl py 49 85 Cl py 52 86 Cl py 55 87 Cl dyz 61 88 Cl dyz 67 89 Cl dyz 73 90 Cl fxxy 76 91 Cl fyyy 81 92 Cl fyzz 83 93 Cl fxxy 86 94 Cl fyyy 91 95 Cl fyzz 93 96 Cl g500 99 97 Cl g500 106 98 Cl g500 108 Symmetry A2 ( 4) 99 H dxy 15 100 H dxy 21 101 H fxyz 30 102 Cl dxy 58 103 Cl dxy 64 104 Cl dxy 70 105 Cl fxyz 79 106 Cl fxyz 89 107 Cl g500 96 108 Cl g500 101 109 Cl g500 103 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z -0.94194559 -2.39418673 -7.98614729 Time used in DERHAM is 0.13 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 4120188 ( 22.9% ) HERMIT - Megabytes written: 47.178 Time used in TWOINT is 2.09 seconds Total CPU time used in HERMIT: 2.43 seconds Total wall time used in HERMIT: 0.62 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 -104.884545 -10.696354 -8.074059 -2.564208 -0.685198 -0.263259 -0.222224 -0.069961 -0.016340 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 19:10:04 2020 Host name : nazare092.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 0.84 seconds WALL time used in FORMSUP is 0.27 seconds @ 1 -459.870693658 1.97D+00 -4.60D+02 5 2 2 0 Virial theorem: -V/T = 2.002438 @ MULPOP H 0.11; Cl -0.11; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -460.027593801 4.13D-01 -1.57D-01 5 2 2 0 Virial theorem: -V/T = 1.997328 @ MULPOP H 0.21; Cl -0.21; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -460.037201740 1.06D-01 -9.61D-03 5 2 2 0 Virial theorem: -V/T = 1.998695 @ MULPOP H 0.23; Cl -0.23; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -460.038194893 2.62D-02 -9.93D-04 5 2 2 0 Virial theorem: -V/T = 1.998377 @ MULPOP H 0.24; Cl -0.24; ----------------------------------------------------------------------------- @ 5 -460.038287514 3.77D-03 -9.26D-05 5 2 2 0 Virial theorem: -V/T = 1.998402 @ MULPOP H 0.25; Cl -0.25; ----------------------------------------------------------------------------- @ 6 -460.038289522 5.66D-04 -2.01D-06 5 2 2 0 Virial theorem: -V/T = 1.998404 @ MULPOP H 0.25; Cl -0.25; ----------------------------------------------------------------------------- @ 7 -460.038289567 1.16D-04 -4.47D-08 5 2 2 0 Virial theorem: -V/T = 1.998404 @ MULPOP H 0.25; Cl -0.25; ----------------------------------------------------------------------------- @ 8 -460.038289569 3.34D-05 -2.30D-09 5 2 2 0 Virial theorem: -V/T = 1.998404 @ MULPOP H 0.25; Cl -0.25; ----------------------------------------------------------------------------- @ 9 -460.038289570 7.06D-06 -1.74D-10 5 2 2 0 Virial theorem: -V/T = 1.998404 @ MULPOP H 0.25; Cl -0.25; ----------------------------------------------------------------------------- @ 10 -460.038289570 6.61D-07 -4.09D-12 5 2 2 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -460.038289569561 6.61D-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 -104.82832174 -10.56541937 -8.03455187 -1.18696041 -0.67923701 0.12170616 0.24270659 0.28153893 0.46557109 0.51172523 0.73578573 0.93613864 1.03227705 1.14999440 1.46801825 1.52082428 1.61534465 1.67109701 2.15271855 2.29027560 2.44105256 2.50273618 2.81407169 3.24485793 3.93223678 2 B1 -8.02941831 -0.48428123 0.29661581 0.44930674 0.85552503 1.13496996 1.37707264 1.55095807 1.78708967 2.21623855 2.31818252 3.27442367 3.89252753 3.89468485 4.28953833 4.39892140 4.80060908 5.37257879 6.31493380 6.42037570 8.34558327 8.77339030 3 B2 -8.02941831 -0.48428123 0.29661581 0.44930674 0.85552503 1.13496996 1.37707264 1.55095807 1.78708967 2.21623855 2.31818252 3.27442367 3.89252753 3.89468485 4.28953833 4.39892140 4.80060908 5.37257879 6.31493380 6.42037570 8.34558327 8.77339030 4 A2 0.51172523 1.46801825 1.52082428 2.50273618 3.93223678 4.00509205 4.22562762 4.38939868 7.54394046 8.27073229 8.71104792 E(LUMO) : 0.12170616 au (symmetry 1) - E(HOMO) : -0.48428123 au (symmetry 3) ------------------------------------------ gap : 0.60598739 au --- Writing SIRIFC interface file CPU and wall time for SCF : 1.425 0.416 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -460.038289569561 @ Nuclear repulsion: 8.947368421053 @ Electronic energy: -468.985657990613 @ Final gradient norm: 0.000000661331 Date and time (Linux) : Wed Jan 22 19:10:05 2020 Host name : nazare092.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 22Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :s -0.0001 -0.0031 -0.0110 0.6813 -0.7534 0.1393 0.0941 2 H :s 0.0005 0.0007 0.0046 -0.0502 0.0503 0.3039 -0.4468 3 H :s 0.0003 0.0016 0.0108 -0.2721 0.2553 0.6969 2.2288 4 H :s 0.0000 0.0014 0.0030 -0.1936 0.1990 3.4285 0.0361 5 H :pz -0.0002 -0.0006 -0.0002 0.0141 -0.0103 0.0474 0.0592 6 H :pz 0.0010 0.0009 -0.0001 -0.0022 0.0001 -0.1067 -0.3786 7 H :pz 0.0001 0.0000 0.0017 0.0046 0.0245 0.7171 0.2584 10 H :dzz 0.0000 -0.0002 -0.0002 0.0034 -0.0029 0.0107 -0.0071 11 H :dxx 0.0000 0.0001 -0.0001 0.0008 0.0029 0.0627 -0.0969 12 H :dyy 0.0000 0.0001 -0.0001 0.0008 0.0029 0.0627 -0.0969 13 H :dzz 0.0001 0.0000 -0.0000 0.0017 0.0035 0.1319 -0.1660 14 H :fxxz -0.0001 -0.0001 0.0002 0.0016 -0.0005 0.0181 0.0149 15 H :fyyz -0.0001 -0.0001 0.0002 0.0016 -0.0005 0.0181 0.0149 16 H :fzzz -0.0001 -0.0002 0.0001 0.0021 -0.0013 0.0279 0.0173 17 Cl :s 1.0002 -0.0002 -0.0000 -0.0001 0.0003 -0.0010 0.0038 18 Cl :s 0.0020 -1.0055 0.0028 -0.0107 0.0102 -0.0264 0.0600 19 Cl :s 0.0053 -0.0182 -0.0062 0.8742 0.3918 -0.3025 -0.0097 20 Cl :s 0.0010 0.0093 -0.0011 0.0307 -0.0246 0.6371 -1.0409 21 Cl :s -0.0035 -0.0166 -0.0019 -0.0591 -0.0263 -0.1612 0.2523 22 Cl :s -0.0013 0.0014 0.0026 -0.0806 0.2149 -5.5095 2.1244 23 Cl :pz -0.0031 -0.0032 0.9891 0.0128 -0.0157 -0.1483 -0.3089 24 Cl :pz -0.0103 -0.0222 -0.0336 -0.2021 0.7996 -0.3489 -1.2336 25 Cl :pz 0.0062 0.0151 0.0211 -0.0076 0.0123 0.8441 2.2381 26 Cl :pz 0.0060 0.0126 0.0294 0.0531 -0.0220 -0.5964 -5.4285 27 Cl :pz 0.0023 0.0053 0.0070 0.0421 -0.0872 1.5683 2.4790 28 Cl :dxx -0.0005 0.0033 0.0007 -0.0082 0.0171 0.0090 -0.0641 29 Cl :dyy -0.0005 0.0033 0.0007 -0.0082 0.0171 0.0090 -0.0641 30 Cl :dzz -0.0005 0.0010 -0.0010 0.0232 -0.0400 0.0236 0.0212 31 Cl :dxx 0.0001 -0.0014 -0.0002 0.0155 -0.0228 0.1136 -0.1170 32 Cl :dyy 0.0001 -0.0014 -0.0002 0.0155 -0.0228 0.1136 -0.1170 33 Cl :dzz -0.0001 0.0048 0.0031 -0.0210 0.0414 -0.0493 -0.0963 34 Cl :dxx -0.0000 0.0016 -0.0002 0.0060 -0.0065 0.5100 -0.5496 35 Cl :dyy -0.0000 0.0016 -0.0002 0.0060 -0.0065 0.5100 -0.5496 36 Cl :dzz -0.0001 0.0013 -0.0013 0.0153 -0.0509 0.1878 -0.6948 37 Cl :fxxz -0.0002 -0.0008 -0.0016 0.0019 -0.0030 0.0029 0.0357 38 Cl :fyyz -0.0002 -0.0008 -0.0016 0.0019 -0.0030 0.0029 0.0357 39 Cl :fzzz -0.0002 -0.0008 -0.0011 -0.0017 0.0019 0.0135 0.0084 40 Cl :fxxz -0.0001 -0.0003 -0.0014 -0.0004 -0.0035 0.1561 0.6982 41 Cl :fyyz -0.0001 -0.0003 -0.0014 -0.0004 -0.0035 0.1561 0.6982 42 Cl :fzzz -0.0001 -0.0002 -0.0012 -0.0039 0.0053 0.2071 0.6841 43 Cl :g500 -0.0000 0.0006 0.0001 -0.0014 0.0031 0.0022 -0.0160 44 Cl :g500 -0.0001 0.0012 0.0001 -0.0029 0.0062 0.0045 -0.0321 45 Cl :g500 -0.0001 0.0006 -0.0002 0.0026 -0.0040 0.0171 -0.0138 46 Cl :g500 -0.0000 0.0006 0.0001 -0.0014 0.0031 0.0022 -0.0160 47 Cl :g500 -0.0001 0.0006 -0.0002 0.0026 -0.0040 0.0171 -0.0138 48 Cl :g500 -0.0000 -0.0000 -0.0004 0.0046 -0.0080 0.0107 0.0078 Orbital 8 9 10 11 12 13 14 1 H :s 0.1647 0.2156 -0.0000 0.7894 0.3905 1.7311 -0.5625 2 H :s -0.4863 -0.4404 -0.0000 0.3174 1.8288 3.5537 -2.7429 3 H :s -1.4578 -3.2231 -0.0000 -5.1416 13.1859 2.2279 -21.4441 4 H :s 2.0802 -4.7119 0.0000 0.0521 -0.9675 -0.5619 -3.5281 5 H :pz -0.0025 -0.0954 0.0000 0.5387 -0.2696 -0.7309 0.2308 6 H :pz -0.1872 0.2457 -0.0000 -1.7140 1.7333 3.8532 -1.8600 7 H :pz -1.0050 -1.9810 -0.0000 1.0939 4.7047 0.6565 -9.5255 8 H :dxx -0.0044 -0.0023 -0.0017 0.0088 0.0043 0.0163 -0.0060 9 H :dyy -0.0044 -0.0023 0.0017 0.0088 0.0043 0.0163 -0.0060 10 H :dzz -0.0073 -0.0155 -0.0000 0.0246 0.0232 0.0501 -0.0390 11 H :dxx -0.0700 -0.0779 0.0041 0.1070 0.1621 0.5989 -0.2269 12 H :dyy -0.0700 -0.0779 -0.0041 0.1070 0.1621 0.5989 -0.2269 13 H :dzz -0.1837 -0.1662 -0.0000 0.3699 0.5470 0.8653 -0.9280 14 H :fxxz -0.0044 -0.0276 -0.0007 0.1931 -0.0926 -0.2474 0.0828 15 H :fyyz -0.0044 -0.0276 0.0007 0.1931 -0.0926 -0.2474 0.0828 16 H :fzzz -0.0098 -0.0486 0.0000 0.2209 -0.0781 -0.2636 0.0348 17 Cl :s -0.0123 0.0080 -0.0000 0.0049 0.0252 0.0006 0.0203 18 Cl :s -0.2135 0.1380 -0.0000 0.0898 0.4782 0.0071 0.4061 19 Cl :s -0.4284 0.0634 -0.0000 0.3404 1.7754 -0.0618 1.5761 20 Cl :s 4.0770 -4.1408 -0.0000 -2.8632 -8.0660 0.7141 -12.0633 21 Cl :s 1.2846 2.3428 0.0000 2.5477 -1.5553 -5.3803 27.1575 22 Cl :s -15.0852 17.2335 0.0000 5.7591 15.0608 0.5581 20.2382 23 Cl :pz 0.0053 0.4726 0.0000 0.0145 -0.0224 0.8404 0.1090 24 Cl :pz 0.3049 2.0832 -0.0000 -0.1140 0.3649 2.6805 -0.0582 25 Cl :pz -0.0438 -2.8555 0.0000 -0.3813 1.0687 -6.7616 -1.7719 26 Cl :pz -1.6366 3.7606 -0.0000 1.3469 5.9128 22.0660 -10.3785 27 Cl :pz 1.0433 -3.9400 0.0000 -1.5504 0.5733 -1.8222 -3.2942 28 Cl :dxx 0.0840 -0.1179 -0.0683 -0.1081 -0.2586 -0.0348 -0.1826 29 Cl :dyy 0.0840 -0.1179 0.0683 -0.1081 -0.2586 -0.0348 -0.1826 30 Cl :dzz 0.1877 -0.0471 0.0000 0.0881 -0.1845 0.0658 -0.3114 31 Cl :dxx 0.5621 -0.5814 -0.0513 -0.3099 -0.9920 0.2337 -1.8543 32 Cl :dyy 0.5621 -0.5814 0.0513 -0.3099 -0.9920 0.2337 -1.8543 33 Cl :dzz 0.6310 -0.4243 -0.0000 -0.8755 -1.6787 -0.5862 -0.6182 34 Cl :dxx 2.2491 -2.2995 -0.4879 -1.2505 -3.5698 0.2675 -3.2974 35 Cl :dyy 2.2491 -2.2995 0.4879 -1.2505 -3.5698 0.2675 -3.2974 36 Cl :dzz 2.7942 -1.0982 0.0000 0.2257 -6.4573 -2.2171 1.2612 37 Cl :fxxz 0.0056 -0.0235 -0.0007 -0.0302 0.0132 -0.0791 -0.0050 38 Cl :fyyz 0.0056 -0.0235 0.0007 -0.0302 0.0132 -0.0791 -0.0050 39 Cl :fzzz -0.0162 -0.0283 -0.0000 0.0293 0.0602 -0.0186 -0.0930 40 Cl :fxxz 0.0693 -0.6632 0.0103 -0.1980 0.0766 -2.3730 -0.0975 41 Cl :fyyz 0.0693 -0.6632 -0.0103 -0.1980 0.0766 -2.3730 -0.0975 42 Cl :fzzz -0.0209 -0.7907 0.0000 -0.3476 0.5280 -1.8445 -0.6912 43 Cl :g500 0.0254 -0.0278 0.0082 -0.0231 -0.0688 -0.0076 -0.0569 44 Cl :g500 0.0509 -0.0555 -0.0000 -0.0463 -0.1377 -0.0152 -0.1138 45 Cl :g500 0.0646 -0.0674 0.0061 -0.0069 -0.1014 0.0271 -0.1812 46 Cl :g500 0.0254 -0.0278 -0.0082 -0.0231 -0.0688 -0.0076 -0.0569 47 Cl :g500 0.0646 -0.0674 -0.0061 -0.0069 -0.1014 0.0271 -0.1812 48 Cl :g500 0.0490 -0.0313 0.0000 0.0247 -0.0732 -0.0249 -0.0725 Orbital 15 11 H :dxx -0.0394 12 H :dyy 0.0394 28 Cl :dxx -0.4548 29 Cl :dyy 0.4548 31 Cl :dxx 0.7930 32 Cl :dyy -0.7930 34 Cl :dxx 0.5187 35 Cl :dyy -0.5187 40 Cl :fxxz 0.0370 41 Cl :fyyz -0.0370 43 Cl :g500 -0.1479 45 Cl :g500 -0.1464 46 Cl :g500 0.1479 47 Cl :g500 0.1464 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :px 0.0002 -0.0094 0.0820 -0.3827 -0.5906 0.1168 -0.8513 2 H :px -0.0004 0.0040 -0.3304 1.3298 2.0650 -0.6012 3.2146 3 H :px -0.0001 -0.0267 0.0483 -0.8848 -3.2486 -0.8302 -0.2858 4 H :dxz 0.0001 -0.0018 -0.0015 -0.0038 0.0177 -0.0036 -0.0050 5 H :dxz -0.0002 -0.0032 -0.0648 -0.0521 -0.3936 -0.3563 0.0459 6 H :fxxx 0.0000 -0.0017 0.0307 -0.1414 -0.2216 0.0459 -0.3274 7 H :fxyy 0.0000 -0.0017 0.0307 -0.1414 -0.2216 0.0459 -0.3274 8 H :fxzz 0.0000 -0.0022 0.0239 -0.1496 -0.2562 0.0119 -0.3252 9 Cl :px 0.9955 0.0075 1.1592 0.1873 0.0765 3.1590 0.1962 10 Cl :px -0.0169 -0.9488 4.4707 0.7291 0.4086 10.1259 0.6012 11 Cl :px 0.0086 -0.0219 -5.1449 -0.7575 -0.0575 -15.5681 -1.0637 12 Cl :px 0.0095 0.0275 8.4484 1.2483 0.7834 26.8628 1.6806 13 Cl :px 0.0034 -0.0256 -3.2376 -0.1230 0.5351 -4.6791 -0.2158 14 Cl :dxz -0.0027 0.0108 -0.0209 0.1642 -0.0728 -0.0123 -0.7452 15 Cl :dxz 0.0070 -0.0097 0.0092 -0.0626 -0.2569 -0.1356 1.2968 16 Cl :dxz -0.0002 0.0091 -0.0072 0.5186 -1.9150 -0.5454 1.1017 17 Cl :fxxx -0.0004 0.0006 -0.0198 0.0005 0.0061 -0.0746 -0.0070 18 Cl :fxyy -0.0004 0.0006 -0.0198 0.0005 0.0061 -0.0746 -0.0070 19 Cl :fxzz -0.0001 -0.0017 -0.0051 0.0006 0.0249 -0.0312 0.0030 20 Cl :fxxx -0.0002 -0.0031 -1.1266 -0.1532 -0.0056 -3.6206 -0.2670 21 Cl :fxyy -0.0002 -0.0031 -1.1266 -0.1532 -0.0056 -3.6206 -0.2670 22 Cl :fxzz -0.0003 -0.0073 -1.0937 -0.1300 0.2706 -3.4319 -0.2355 23 Cl :g500 -0.0007 0.0017 -0.0056 0.0087 0.0316 0.0069 -0.2383 24 Cl :g500 -0.0007 0.0017 -0.0056 0.0087 0.0316 0.0069 -0.2383 25 Cl :g500 -0.0008 0.0020 -0.0162 0.0049 -0.0192 -0.0423 -0.2351 Orbital 8 9 10 11 12 1 H :px 0.0000 0.2106 -2.1367 -0.8357 -1.3591 2 H :px -0.0000 -1.1929 8.2159 3.1945 6.2632 3 H :px 0.0000 -2.9867 -1.6288 -0.8781 2.6850 4 H :dxz 0.0000 0.0140 0.0329 0.0038 -0.1287 5 H :dxz -0.0000 -1.0623 -0.3992 -0.1961 3.1811 6 H :fxxx 0.0008 0.0649 -0.7983 -0.3074 -0.4769 7 H :fxyy -0.0025 0.0649 -0.7983 -0.3074 -0.4769 8 H :fxzz 0.0000 -0.0187 -0.8382 -0.3300 -0.3344 9 Cl :px -0.0000 -0.0851 -0.2078 1.0295 1.2426 10 Cl :px -0.0000 -0.3819 -1.1573 4.6598 4.0488 11 Cl :px 0.0000 -0.1174 2.8773 -11.3415 -4.9846 12 Cl :px 0.0000 3.0612 -8.1485 30.4522 1.9837 13 Cl :px 0.0000 0.3666 0.9642 -2.5870 -1.3948 14 Cl :dxz -0.0000 0.2329 0.4552 0.2115 0.5425 15 Cl :dxz -0.0000 -0.7504 -0.8601 -0.4513 0.4418 16 Cl :dxz 0.0000 -2.1463 -0.1926 -0.2351 1.7143 17 Cl :fxxx 0.0216 -0.0046 0.0348 -0.1857 -0.0213 18 Cl :fxyy -0.0649 -0.0046 0.0348 -0.1857 -0.0213 19 Cl :fxzz -0.0000 0.0430 0.1608 -0.1218 -0.0727 20 Cl :fxxx -0.2169 -0.4024 1.2225 -4.1063 -0.5311 21 Cl :fxyy 0.6506 -0.4024 1.2225 -4.1063 -0.5311 22 Cl :fxzz -0.0000 1.2233 0.6438 -4.2380 -2.1295 23 Cl :g500 0.0013 0.0948 0.1506 0.0745 0.1344 24 Cl :g500 -0.0039 0.0948 0.1506 0.0745 0.1344 25 Cl :g500 -0.0000 -0.0451 0.1132 0.0509 0.3202 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :py 0.0002 -0.0094 0.0820 -0.3827 -0.5906 0.1168 -0.8513 2 H :py -0.0004 0.0040 -0.3304 1.3298 2.0650 -0.6012 3.2146 3 H :py -0.0001 -0.0267 0.0483 -0.8848 -3.2486 -0.8302 -0.2858 4 H :dyz 0.0001 -0.0018 -0.0015 -0.0038 0.0177 -0.0036 -0.0050 5 H :dyz -0.0002 -0.0032 -0.0648 -0.0521 -0.3936 -0.3563 0.0459 6 H :fxxy 0.0000 -0.0017 0.0307 -0.1414 -0.2216 0.0459 -0.3274 7 H :fyyy 0.0000 -0.0017 0.0307 -0.1414 -0.2216 0.0459 -0.3274 8 H :fyzz 0.0000 -0.0022 0.0239 -0.1496 -0.2562 0.0119 -0.3252 9 Cl :py 0.9955 0.0075 1.1592 0.1873 0.0765 3.1590 0.1962 10 Cl :py -0.0169 -0.9488 4.4707 0.7291 0.4086 10.1259 0.6012 11 Cl :py 0.0086 -0.0219 -5.1449 -0.7575 -0.0575 -15.5681 -1.0637 12 Cl :py 0.0095 0.0275 8.4484 1.2483 0.7834 26.8628 1.6806 13 Cl :py 0.0034 -0.0256 -3.2376 -0.1230 0.5351 -4.6791 -0.2158 14 Cl :dyz -0.0027 0.0108 -0.0209 0.1642 -0.0728 -0.0123 -0.7452 15 Cl :dyz 0.0070 -0.0097 0.0092 -0.0626 -0.2569 -0.1356 1.2968 16 Cl :dyz -0.0002 0.0091 -0.0072 0.5186 -1.9150 -0.5454 1.1017 17 Cl :fxxy -0.0004 0.0006 -0.0198 0.0005 0.0061 -0.0746 -0.0070 18 Cl :fyyy -0.0004 0.0006 -0.0198 0.0005 0.0061 -0.0746 -0.0070 19 Cl :fyzz -0.0001 -0.0017 -0.0051 0.0006 0.0249 -0.0312 0.0030 20 Cl :fxxy -0.0002 -0.0031 -1.1266 -0.1532 -0.0056 -3.6206 -0.2670 21 Cl :fyyy -0.0002 -0.0031 -1.1266 -0.1532 -0.0056 -3.6206 -0.2670 22 Cl :fyzz -0.0003 -0.0073 -1.0937 -0.1300 0.2706 -3.4319 -0.2355 23 Cl :g500 -0.0007 0.0017 -0.0056 0.0087 0.0316 0.0069 -0.2383 24 Cl :g500 -0.0007 0.0017 -0.0056 0.0087 0.0316 0.0069 -0.2383 25 Cl :g500 -0.0008 0.0020 -0.0162 0.0049 -0.0192 -0.0423 -0.2351 Orbital 8 9 10 11 12 1 H :py 0.0000 0.2106 -2.1367 -0.8357 -1.3591 2 H :py -0.0000 -1.1929 8.2159 3.1945 6.2632 3 H :py -0.0000 -2.9867 -1.6288 -0.8781 2.6850 4 H :dyz 0.0000 0.0140 0.0329 0.0038 -0.1287 5 H :dyz -0.0000 -1.0623 -0.3992 -0.1961 3.1811 6 H :fxxy -0.0025 0.0649 -0.7983 -0.3074 -0.4769 7 H :fyyy 0.0008 0.0649 -0.7983 -0.3074 -0.4769 8 H :fyzz 0.0000 -0.0187 -0.8382 -0.3300 -0.3344 9 Cl :py -0.0000 -0.0851 -0.2078 1.0295 1.2426 10 Cl :py -0.0000 -0.3819 -1.1573 4.6598 4.0488 11 Cl :py 0.0000 -0.1174 2.8773 -11.3415 -4.9846 12 Cl :py 0.0000 3.0612 -8.1485 30.4522 1.9837 13 Cl :py 0.0000 0.3666 0.9642 -2.5870 -1.3948 14 Cl :dyz -0.0000 0.2329 0.4552 0.2115 0.5425 15 Cl :dyz -0.0000 -0.7504 -0.8601 -0.4513 0.4418 16 Cl :dyz 0.0000 -2.1463 -0.1926 -0.2351 1.7143 17 Cl :fxxy -0.0649 -0.0046 0.0348 -0.1857 -0.0213 18 Cl :fyyy 0.0216 -0.0046 0.0348 -0.1857 -0.0213 19 Cl :fyzz -0.0000 0.0430 0.1608 -0.1218 -0.0727 20 Cl :fxxy 0.6506 -0.4024 1.2225 -4.1063 -0.5311 21 Cl :fyyy -0.2169 -0.4024 1.2225 -4.1063 -0.5311 22 Cl :fyzz -0.0000 1.2233 0.6438 -4.2380 -2.1295 23 Cl :g500 -0.0039 0.0948 0.1506 0.0745 0.1344 24 Cl :g500 0.0013 0.0948 0.1506 0.0745 0.1344 25 Cl :g500 0.0000 -0.0451 0.1132 0.0509 0.3202 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :dxy 0.0034 0.0117 0.0189 -0.1528 0.0000 -0.0056 -0.0650 2 H :dxy -0.0082 -0.0787 -0.0738 1.4555 0.0000 0.0081 0.1080 3 H :fxyz 0.0013 0.0031 0.0245 0.0332 0.0000 -0.0147 -0.1086 4 Cl :dxy 0.1367 -0.9097 0.1150 -0.1426 0.0000 -0.3714 0.0417 5 Cl :dxy 0.1027 1.5859 -0.1906 0.2277 -0.0000 -2.4712 0.1398 6 Cl :dxy 0.9758 1.0375 -0.0799 -0.3211 0.0000 -0.6110 0.0022 7 Cl :fxyz 0.0013 -0.0014 -0.0956 -0.0361 0.0000 0.0400 1.1739 8 Cl :fxyz -0.0206 0.0741 1.0148 0.8553 -0.0000 -0.0191 -0.6145 9 Cl :g500 -0.0165 -0.2957 0.0361 -0.0441 -0.2887 0.4424 -0.0029 10 Cl :g500 -0.0165 -0.2957 0.0361 -0.0441 0.2887 0.4424 -0.0029 11 Cl :g500 -0.0121 -0.2928 0.0249 -0.0677 0.0000 0.3359 -0.1442 Orbital 8 9 10 1 H :dxy 0.0353 0.0839 -1.2668 2 H :dxy -0.8848 0.8437 0.8435 3 H :fxyz -0.0870 1.3836 0.1514 4 Cl :dxy -0.0102 -0.2994 0.3331 5 Cl :dxy -0.4142 0.7647 -1.2406 6 Cl :dxy 0.1107 -0.0464 -0.1440 7 Cl :fxyz 0.2871 0.6244 -0.1070 8 Cl :fxyz -0.6484 0.3507 0.2883 9 Cl :g500 -0.0458 -0.0554 0.1202 10 Cl :g500 -0.0458 -0.0554 0.1202 11 Cl :g500 0.8652 -0.6615 0.1248 Total CPU time used in SIRIUS : 1.49 seconds Total wall time used in SIRIUS : 0.43 seconds Date and time (Linux) : Wed Jan 22 19:10:05 2020 Host name : nazare092.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 : -460.3948087349011189 Iter. 1: Coupled cluster CC2 energy : -460.3947755491870453 Iter. 2: Coupled cluster CC2 energy : -460.3959065480798358 Iter. 3: Coupled cluster CC2 energy : -460.3959793945090269 Iter. 4: Coupled cluster CC2 energy : -460.3959355295107230 Iter. 5: Coupled cluster CC2 energy : -460.3959377368060473 Iter. 6: Coupled cluster CC2 energy : -460.3959389044363206 Iter. 7: Coupled cluster CC2 energy : -460.3959387180171348 Iter. 8: Coupled cluster CC2 energy : -460.3959386707320505 Iter. 9: Coupled cluster CC2 energy : -460.3959386783384957 CC2 energy converged to within 0.10D-07 is -460.395938678338 Final 2-norm of the CC vector function: 2.73842820D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0382895696 Total MP2 energy: -460.3948087349 Total CC2 energy: -460.3959386783 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108415 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.239 Start vector guessed from diagonal ... selected element no.285 Start vector guessed from diagonal ... selected element no.173 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5210152205 14.1775453438 2 0.5357604943 14.5787846545 3 0.5672453804 15.4355319882 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.874923457855175 @@ 1 2 -459.860178184055485 @@ 1 3 -459.828693297909638 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5984 % Double Excitation Contribution : 2.4016 % ||T1||/||T2|| : 6.3748 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 | | -0.695407 | | 3 3 | 1 2 | 285 | | 0.695407 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.047908 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.047908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.197584 Printed all double excitations greater than 0.030994 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4624 % Double Excitation Contribution : 3.5376 % ||T1||/||T2|| : 5.2219 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 | | 0.918385 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.043324 | | 2 1 2 1 | 2 1 2 4 | 240 130 | 28810 | -0.038517 | | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.052683 | | 3 1 3 1 | 2 1 2 4 | 286 130 | 40885 | -0.038517 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.052683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9240 Printed all single excitations greater than 0.196431 Printed all double excitations greater than 0.037617 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7763 % Double Excitation Contribution : 3.2237 % ||T1||/||T2|| : 5.4791 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 174 | | -0.275726 | | 2 2 | 1 2 | 239 | | 0.647440 | | 3 3 | 1 2 | 285 | | 0.647440 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.047945 | | 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | -0.074007 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.047945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.196750 Printed all double excitations greater than 0.035909 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216523 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.239 Start vector guessed from diagonal ... selected element no.285 Start vector guessed from diagonal ... selected element no.173 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4873984259 13.2627858301 2 0.4987254093 13.5710087272 3 0.5089192465 13.8483971485 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.908540252451985 @@ 1 2 -459.897213269056749 @@ 1 3 -459.887019431831504 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3970 % Double Excitation Contribution (+/-): 0.2352 % / 0.3678 % ||T1||/||T2|| : 12.8394 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 | | 0.265497 | | 2 2 | 1 2 | 239 | | 0.647701 | | 3 3 | 1 2 | 285 | | 0.647701 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.027913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.199396 Printed all double excitations greater than 0.015530 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2907 % Double Excitation Contribution (+/-): 0.2328 % / 0.4765 % ||T1||/||T2|| : 11.8315 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 | | 0.442100 | | 1 1 | 3 5 | 175 | | 0.290083 | | 1 1 | 4 5 | 176 | | 0.240403 | | 2 2 | 1 2 | 239 | | -0.234541 | | 2 2 | 2 2 | 240 | | -0.494785 | | 3 3 | 1 2 | 285 | | -0.234541 | | 3 3 | 2 2 | 286 | | -0.494785 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 131 130 | (-) 8645 | -0.003404 | | 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.005098 | | 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.004952 | | 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | 0.008962 | | 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | 0.007249 | | 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | 0.005601 | | 1 1 1 1 | 9 1 5 4 | 181 130 | (+) 16420 | -0.004737 | | 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | -0.003625 | | 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | 0.004490 | | 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | -0.003776 | | 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | -0.005042 | | 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | 0.005952 | | 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | 0.005195 | | 1 1 1 1 | 7 1 5 5 | 179 173 | (-) 16104 | 0.004313 | | 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | -0.004597 | | 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | 0.004121 | | 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | -0.005045 | | 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | -0.011695 | | 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | 0.004072 | | 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | -0.005833 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | -0.005274 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.006230 | | 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | 0.003821 | | 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.008521 | | 2 1 2 1 | 2 5 2 4 | 240 134 | (+) 28814 | -0.003911 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.010521 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.009651 | | 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.004612 | | 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.005239 | | 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.005332 | | 2 1 2 1 | 1 2 2 5 | 239 174 | (-) 28615 | -0.005449 | | 2 1 2 1 | 2 2 2 5 | 240 174 | (+) 28854 | 0.003667 | | 2 1 2 1 | 3 2 2 5 | 241 174 | (+) 29094 | -0.003732 | | 2 1 2 1 | 1 3 2 5 | 239 175 | (+) 28616 | -0.006018 | | 2 1 2 1 | 2 3 2 5 | 240 175 | (+) 28855 | -0.005611 | | 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | -0.006006 | | 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | 0.004024 | | 2 1 2 1 | 7 3 2 5 | 245 175 | (+) 30065 | 0.003551 | | 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | -0.003448 | | 2 1 2 1 | 3 4 2 5 | 241 176 | (+) 29096 | -0.003718 | | 2 1 2 1 | 3 4 2 5 | 241 176 | (-) 29096 | 0.004914 | | 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | -0.003507 | | 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | 0.006226 | | 2 1 2 1 | 2 7 2 5 | 240 179 | (+) 28859 | -0.004310 | | 2 1 2 1 | 2 8 2 5 | 240 180 | (+) 28860 | -0.003554 | | 2 1 2 1 | 2 13 2 5 | 240 185 | (+) 28865 | 0.003803 | | 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | -0.005045 | | 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | -0.011695 | | 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | 0.004072 | | 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | -0.005833 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | -0.005274 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.006230 | | 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | 0.003821 | | 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.008521 | | 3 1 3 1 | 2 5 2 4 | 286 134 | (+) 40889 | 0.003911 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.010521 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.009651 | | 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.004612 | | 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.005239 | | 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.005332 | | 3 1 3 1 | 1 2 2 5 | 285 174 | (-) 40644 | -0.005449 | | 3 1 3 1 | 2 2 2 5 | 286 174 | (+) 40929 | 0.003667 | | 3 1 3 1 | 3 2 2 5 | 287 174 | (+) 41215 | -0.003732 | | 3 1 3 1 | 1 3 2 5 | 285 175 | (+) 40645 | -0.006018 | | 3 1 3 1 | 2 3 2 5 | 286 175 | (+) 40930 | -0.005611 | | 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | -0.006006 | | 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | 0.004024 | | 3 1 3 1 | 7 3 2 5 | 291 175 | (+) 42370 | 0.003551 | | 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | -0.003448 | | 3 1 3 1 | 3 4 2 5 | 287 176 | (+) 41217 | -0.003718 | | 3 1 3 1 | 3 4 2 5 | 287 176 | (-) 41217 | 0.004914 | | 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | 0.003507 | | 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | 0.006226 | | 3 1 3 1 | 2 7 2 5 | 286 179 | (+) 40934 | -0.004310 | | 3 1 3 1 | 2 8 2 5 | 286 180 | (+) 40935 | -0.003554 | | 3 1 3 1 | 2 13 2 5 | 286 185 | (+) 40940 | 0.003803 | | 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | -0.007370 | | 2 2 2 2 | 4 1 2 2 | 242 239 | (-) 29400 | -0.004359 | | 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | -0.003885 | | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.010228 | | 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | 0.004290 | | 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | -0.005397 | | 3 2 3 2 | 4 1 2 2 | 288 239 | (-) 41567 | -0.003733 | | 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | 0.004290 | | 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | 0.005397 | | 3 2 3 2 | 2 2 2 2 | 286 240 | (+) 40995 | 0.003587 | | 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | 0.005605 | | 3 2 3 2 | 7 2 2 2 | 291 240 | (+) 42435 | -0.003712 | | 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | 0.005605 | | 3 2 3 2 | 1 4 2 2 | 285 242 | (-) 40712 | 0.003733 | | 3 2 3 2 | 2 7 2 2 | 286 245 | (+) 41000 | -0.003712 | | 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | -0.007370 | | 3 3 3 3 | 4 1 2 2 | 288 285 | (-) 41613 | -0.004359 | | 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | -0.003885 | | 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | 0.004638 | | 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | -0.003976 | | 1 2 2 1 | 5 1 2 4 | 163 70 | (-) 60551 | 0.003667 | | 1 2 2 1 | 2 2 2 4 | 160 71 | (-) 60069 | 0.003870 | | 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | 0.004532 | | 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | 0.009017 | | 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | 0.004167 | | 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | 0.005523 | | 1 2 2 1 | 1 2 2 5 | 159 94 | (-) 59933 | 0.005260 | | 1 2 2 1 | 5 2 2 5 | 163 94 | (-) 60575 | 0.003529 | | 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | -0.004949 | | 4 2 3 1 | 1 1 2 4 | 213 70 | (-) 69926 | -0.003667 | | 4 2 3 1 | 1 2 2 4 | 213 71 | (+) 69927 | -0.003911 | | 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | -0.009017 | | 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | 0.004167 | | 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | -0.005523 | | 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | -0.003529 | | 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | -0.004949 | | 4 2 3 1 | 1 3 2 5 | 213 95 | (+) 69951 | -0.003507 | | 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | -0.006466 | | 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | 0.006466 | | 4 1 3 2 | 3 5 2 2 | 215 163 | (+) 70446 | 0.007816 | | 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | -0.007816 | | 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | 0.004638 | | 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | -0.003976 | | 4 3 2 1 | 1 1 2 4 | 127 70 | (-) 80325 | -0.003667 | | 4 3 2 1 | 1 2 2 4 | 127 71 | (+) 80326 | -0.003911 | | 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | -0.009017 | | 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | 0.004167 | | 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | -0.005523 | | 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | -0.003529 | | 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | -0.004949 | | 4 3 2 1 | 1 3 2 5 | 127 95 | (+) 80350 | -0.003507 | | 1 3 3 1 | 5 1 2 4 | 185 70 | (-) 89344 | -0.003667 | | 1 3 3 1 | 2 2 2 4 | 182 71 | (-) 88796 | 0.003870 | | 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | 0.004532 | | 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | -0.009017 | | 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | -0.004167 | | 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | -0.005523 | | 1 3 3 1 | 1 2 2 5 | 181 94 | (-) 88638 | 0.005260 | | 1 3 3 1 | 5 2 2 5 | 185 94 | (-) 89368 | -0.003529 | | 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | 0.004949 | | 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | -0.006466 | | 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | 0.006466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.199289 Printed all double excitations greater than 0.003369 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2183 % Double Excitation Contribution (+/-): 0.1969 % / 0.5848 % ||T1||/||T2|| : 11.2664 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 | | 0.699432 | | 3 3 | 1 2 | 285 | | -0.699432 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.036457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.199217 Printed all double excitations greater than 0.017682 ******************************************************************************* -------------------------- 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 0.3628094482 9.8725472908 2 0.4388426116 11.9415149117 3 0.4879951984 13.2790248372 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.033129230106567 @@ 2 2 -459.957096066747454 @@ 2 3 -459.907943479904986 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8496 % Double Excitation Contribution : 3.1504 % ||T1||/||T2|| : 5.5445 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 | | 0.951823 | | 1 2 | 4 2 | 162 | | 0.207237 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.070285 | | 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.055039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.196824 Printed all double excitations greater than 0.035499 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3203 % Double Excitation Contribution : 2.6797 % ||T1||/||T2|| : 6.0264 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 | | 0.621904 | | 1 2 | 3 2 | 161 | | 0.700732 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.038215 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.035670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9384 Printed all single excitations greater than 0.197302 Printed all double excitations greater than 0.032739 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9222 % Double Excitation Contribution : 3.0778 % ||T1||/||T2|| : 5.6116 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 | | 0.736873 | | 1 2 | 3 2 | 161 | | -0.635885 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | -0.045549 | | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.049197 | | 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | -0.042422 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.055013 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.196898 Printed all double excitations greater than 0.035087 ******************************************************************************* -------------------------- 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 0.3490280404 9.4975361078 2 0.4050543352 11.0220891411 3 0.4795020596 13.0479147744 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.046910637923816 @@ 2 2 -459.990884343136315 @@ 2 3 -459.916436618695400 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0761 % Double Excitation Contribution (+/-): 0.2513 % / 0.6726 % ||T1||/||T2|| : 10.3555 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 | | 0.917695 | | 1 2 | 2 2 | 160 | | 0.218706 | | 1 2 | 4 2 | 162 | | 0.279036 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.029504 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | -0.021241 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.025500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.199074 Printed all double excitations greater than 0.019224 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3212 % Double Excitation Contribution (+/-): 0.1718 % / 0.5071 % ||T1||/||T2|| : 12.0959 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 | | -0.284991 | | 1 2 | 2 2 | 160 | | 0.511372 | | 1 2 | 3 2 | 161 | | 0.754223 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.003806 | | 2 1 1 1 | 1 1 2 4 | 24 130 | (-) 28791 | -0.003339 | | 2 1 1 1 | 2 1 2 4 | 25 130 | (-) 28792 | 0.003976 | | 2 1 1 1 | 6 1 2 4 | 29 130 | (-) 28796 | -0.004150 | | 1 1 2 1 | 15 10 1 3 | 130 96 | (-) 21315 | -0.004017 | | 1 1 2 1 | 22 43 1 3 | 137 129 | (-) 28681 | 0.003795 | | 1 1 2 1 | 23 43 1 3 | 138 129 | (+) 28682 | -0.003810 | | 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | -0.006380 | | 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | -0.005413 | | 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | -0.009054 | | 1 1 2 1 | 23 43 2 3 | 181 129 | (-) 28725 | -0.003924 | | 1 1 2 1 | 24 43 2 3 | 182 129 | (-) 28726 | -0.005361 | | 1 1 2 1 | 9 4 2 4 | 167 133 | (-) 29603 | 0.003612 | | 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | 0.005297 | | 2 2 1 2 | 2 4 2 1 | 25 219 | (-) 48639 | -0.004290 | | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.003900 | | 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | 0.006941 | | 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.005222 | | 2 2 1 2 | 2 4 4 1 | 71 219 | (-) 48685 | 0.003406 | | 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | 0.005809 | | 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | 0.004866 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.007264 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.009984 | | 2 2 1 2 | 18 6 2 1 | 41 221 | (+) 49101 | 0.004008 | | 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | -0.005280 | | 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | 0.008794 | | 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | -0.009214 | | 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | 0.005210 | | 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | 0.005691 | | 2 2 1 2 | 16 7 1 1 | 16 222 | (-) 49299 | -0.004123 | | 2 2 1 2 | 22 7 1 1 | 22 222 | (-) 49305 | 0.004627 | | 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.012051 | | 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | 0.007038 | | 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | -0.005578 | | 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | -0.003920 | | 2 2 1 2 | 13 7 4 1 | 82 222 | (-) 49365 | -0.004135 | | 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | 0.005619 | | 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | -0.004619 | | 2 2 1 2 | 23 10 1 1 | 23 225 | (-) 49975 | 0.003880 | | 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | -0.004880 | | 2 2 1 2 | 23 10 3 1 | 69 225 | (+) 50021 | 0.003786 | | 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | 0.004086 | | 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | 0.004244 | | 2 2 1 2 | 13 11 5 1 | 105 226 | (-) 50280 | -0.003935 | | 2 2 1 2 | 14 11 5 1 | 106 226 | (-) 50281 | -0.004382 | | 2 2 1 2 | 12 13 1 1 | 12 228 | (+) 50633 | 0.003541 | | 2 2 1 2 | 5 14 3 1 | 51 229 | (-) 50895 | 0.005934 | | 2 2 1 2 | 5 14 5 1 | 97 229 | (+) 50941 | -0.006013 | | 2 2 1 2 | 5 14 5 1 | 97 229 | (-) 50941 | 0.006887 | | 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | -0.004110 | | 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | -0.005665 | | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.010600 | | 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | -0.005740 | | 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | 0.005226 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.008147 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.011335 | | 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | 0.005405 | | 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | -0.006445 | | 1 2 2 2 | 22 4 2 1 | 180 219 | (+) 48794 | -0.004762 | | 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | 0.005380 | | 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | -0.007208 | | 1 2 2 2 | 37 5 1 1 | 152 220 | (-) 48989 | -0.003756 | | 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | -0.005963 | | 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | 0.007471 | | 1 2 2 2 | 34 6 2 1 | 192 221 | (-) 49252 | -0.003812 | | 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | 0.006865 | | 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | 0.003947 | | 1 2 2 2 | 40 6 2 1 | 198 221 | (-) 49258 | -0.004642 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | -0.006007 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | 0.012409 | | 1 2 2 2 | 9 7 1 1 | 124 222 | (+) 49407 | -0.004363 | | 1 2 2 2 | 10 7 1 1 | 125 222 | (+) 49408 | 0.004391 | | 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | -0.007125 | | 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | 0.003920 | | 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | 0.004967 | | 1 2 2 2 | 21 9 1 1 | 136 224 | (+) 49865 | -0.004305 | | 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | -0.007682 | | 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | -0.006043 | | 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | -0.011342 | | 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | -0.004536 | | 1 2 2 2 | 21 9 2 1 | 179 224 | (-) 49908 | -0.004062 | | 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | -0.006688 | | 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | 0.004785 | | 1 2 2 2 | 36 11 1 1 | 151 226 | (-) 50326 | -0.003880 | | 1 2 2 2 | 37 11 1 1 | 152 226 | (+) 50327 | 0.004652 | | 1 2 2 2 | 37 11 1 1 | 152 226 | (-) 50327 | -0.003900 | | 1 2 2 2 | 8 12 1 1 | 123 227 | (+) 50521 | 0.004115 | | 1 2 2 2 | 9 12 1 1 | 124 227 | (-) 50522 | -0.003432 | | 1 2 2 2 | 31 12 2 1 | 189 227 | (-) 50587 | -0.003317 | | 1 2 2 2 | 26 20 2 1 | 184 235 | (-) 52366 | 0.003470 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.011781 | | 4 2 3 2 | 5 5 2 1 | 217 220 | (-) 49054 | 0.004525 | | 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | -0.005037 | | 4 2 3 2 | 7 10 2 1 | 219 225 | (+) 50171 | 0.003910 | | 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | -0.004425 | | 4 2 3 2 | 7 13 1 1 | 208 228 | (+) 50829 | 0.004943 | | 4 2 3 2 | 7 13 1 1 | 208 228 | (-) 50829 | -0.004188 | | 4 2 3 2 | 8 13 1 1 | 209 228 | (+) 50830 | 0.006185 | | 4 2 3 2 | 8 13 1 1 | 209 228 | (-) 50830 | -0.003816 | | 4 2 3 2 | 9 13 1 1 | 210 228 | (-) 50831 | -0.004682 | | 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | -0.004967 | | 2 3 1 3 | 7 9 5 2 | 99 293 | (+) 65215 | 0.004305 | | 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | 0.007682 | | 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | 0.006043 | | 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | 0.011342 | | 1 3 2 3 | 27 9 1 2 | 142 293 | (-) 65258 | 0.004062 | | 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | 0.006688 | | 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | -0.004110 | | 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | -0.005665 | | 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | 0.004880 | | 4 3 3 3 | 8 9 1 2 | 209 293 | (+) 65325 | -0.003786 | | 4 3 3 3 | 8 9 1 2 | 209 293 | (-) 65325 | -0.004839 | | 4 3 3 3 | 1 9 2 2 | 213 293 | (-) 65329 | 0.003572 | | 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | 0.003947 | | 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | 0.004536 | | 4 4 1 2 | 6 5 3 1 | 28 120 | (-) 85982 | -0.004202 | | 4 4 1 2 | 4 7 2 1 | 15 122 | (-) 86263 | -0.003773 | | 4 4 1 2 | 11 8 3 1 | 33 123 | (-) 86428 | 0.003759 | | 4 4 1 2 | 9 10 2 1 | 20 125 | (-) 86709 | 0.003469 | | 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | -0.003920 | | 4 4 1 2 | 10 3 1 2 | 10 129 | (-) 87287 | 0.004222 | | 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | -0.004512 | | 3 4 2 2 | 16 6 1 1 | 71 121 | (-) 86172 | 0.003680 | | 3 4 2 2 | 11 8 2 1 | 89 123 | (-) 86484 | -0.003328 | | 3 4 2 2 | 13 8 2 1 | 91 123 | (-) 86486 | 0.004717 | | 3 4 2 2 | 23 3 2 2 | 101 129 | (-) 87378 | -0.003419 | | 2 4 3 2 | 18 4 2 1 | 142 119 | (-) 85949 | 0.003469 | | 2 4 3 2 | 23 7 2 1 | 147 122 | (-) 86395 | -0.004205 | | 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | -0.003920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.199320 Printed all double excitations greater than 0.003296 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0807 % Double Excitation Contribution (+/-): 0.2436 % / 0.6756 % ||T1||/||T2|| : 10.3817 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 | | 0.801526 | | 1 2 | 3 2 | 161 | | -0.563901 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.021272 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.023883 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.028237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.199079 Printed all double excitations greater than 0.019176 ******************************************************************************* -------------------------- 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 0.3628094482 9.8725472908 2 0.4388426116 11.9415149117 3 0.4879951984 13.2790248372 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.033129230106510 @@ 3 2 -459.957096066747397 @@ 3 3 -459.907943479904986 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8496 % Double Excitation Contribution : 3.1504 % ||T1||/||T2|| : 5.5445 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 | | 0.951823 | | 1 3 | 4 2 | 184 | | 0.207237 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.070285 | | 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.055039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.196824 Printed all double excitations greater than 0.035499 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3203 % Double Excitation Contribution : 2.6797 % ||T1||/||T2|| : 6.0264 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 | | 0.621904 | | 1 3 | 3 2 | 183 | | 0.700732 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.035670 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.038215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9384 Printed all single excitations greater than 0.197302 Printed all double excitations greater than 0.032739 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9222 % Double Excitation Contribution : 3.0778 % ||T1||/||T2|| : 5.6116 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 | | 0.736873 | | 1 3 | 3 2 | 183 | | -0.635885 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | -0.045549 | | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.055013 | | 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | -0.042422 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.049197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.196898 Printed all double excitations greater than 0.035087 ******************************************************************************* -------------------------- 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 0.3490280404 9.4975361078 2 0.4050543352 11.0220891411 3 0.4795020596 13.0479147744 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.046910637923759 @@ 3 2 -459.990884343136315 @@ 3 3 -459.916436618695457 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0761 % Double Excitation Contribution (+/-): 0.2513 % / 0.6726 % ||T1||/||T2|| : 10.3555 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 | | 0.917695 | | 1 3 | 2 2 | 182 | | 0.218706 | | 1 3 | 4 2 | 184 | | 0.279036 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.029504 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.025500 | | 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | 0.021241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.199074 Printed all double excitations greater than 0.019224 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3212 % Double Excitation Contribution (+/-): 0.1718 % / 0.5071 % ||T1||/||T2|| : 12.0959 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 | | -0.284991 | | 1 3 | 2 2 | 182 | | 0.511372 | | 1 3 | 3 2 | 183 | | 0.754223 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.003806 | | 3 1 1 1 | 1 1 4 4 | 70 130 | (-) 28837 | -0.003339 | | 3 1 1 1 | 2 1 4 4 | 71 130 | (-) 28838 | 0.003976 | | 3 1 1 1 | 6 1 4 4 | 75 130 | (-) 28842 | -0.004150 | | 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | -0.004967 | | 3 1 1 1 | 11 3 1 5 | 11 175 | (+) 38813 | 0.004305 | | 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | 0.007682 | | 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | 0.006043 | | 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | 0.011342 | | 3 1 1 1 | 8 3 3 5 | 54 175 | (-) 38856 | 0.004062 | | 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | 0.006688 | | 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | -0.004110 | | 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | -0.005665 | | 4 1 2 1 | 4 10 2 3 | 130 96 | (-) 21315 | -0.004017 | | 4 1 2 1 | 11 43 2 3 | 137 129 | (-) 28681 | 0.003795 | | 1 1 3 1 | 1 43 1 3 | 138 129 | (+) 28682 | -0.003810 | | 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | -0.006380 | | 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | -0.005413 | | 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | -0.009054 | | 1 1 3 1 | 1 43 2 3 | 181 129 | (-) 28725 | -0.003924 | | 1 1 3 1 | 2 43 2 3 | 182 129 | (-) 28726 | -0.005361 | | 1 1 3 1 | 30 4 1 4 | 167 133 | (-) 29603 | 0.003612 | | 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | 0.005297 | | 1 1 3 1 | 30 3 1 5 | 167 175 | (-) 38969 | -0.004839 | | 1 1 3 1 | 34 3 1 5 | 171 175 | (-) 38973 | 0.003572 | | 3 2 1 2 | 20 11 4 2 | 89 249 | (-) 55393 | -0.004290 | | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.010600 | | 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | -0.005740 | | 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | 0.005226 | | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.009984 | | 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | -0.005280 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.011781 | | 3 2 1 2 | 12 13 5 2 | 104 251 | (-) 55854 | 0.004525 | | 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | -0.005037 | | 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | 0.007471 | | 3 2 1 2 | 10 14 2 2 | 33 252 | (-) 56006 | -0.003812 | | 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | 0.006865 | | 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | -0.003947 | | 3 2 1 2 | 16 14 2 2 | 39 252 | (-) 56012 | -0.004642 | | 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | 0.008794 | | 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | -0.009214 | | 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | 0.005210 | | 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | 0.005691 | | 3 2 1 2 | 11 14 4 2 | 80 252 | (-) 56053 | -0.004123 | | 3 2 1 2 | 17 14 4 2 | 86 252 | (-) 56059 | 0.004627 | | 3 2 1 2 | 20 17 1 2 | 20 255 | (-) 56662 | 0.004062 | | 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | 0.006688 | | 3 2 1 2 | 14 18 3 2 | 60 256 | (+) 56925 | 0.003910 | | 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | -0.004425 | | 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | 0.004086 | | 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | 0.004244 | | 3 2 1 2 | 7 20 4 2 | 76 258 | (-) 57387 | -0.003317 | | 3 2 1 2 | 3 21 3 2 | 49 259 | (+) 57583 | 0.004943 | | 3 2 1 2 | 3 21 3 2 | 49 259 | (-) 57583 | -0.004188 | | 3 2 1 2 | 4 21 3 2 | 50 259 | (+) 57584 | 0.006185 | | 3 2 1 2 | 4 21 3 2 | 50 259 | (-) 57584 | -0.003816 | | 3 2 1 2 | 5 21 3 2 | 51 259 | (-) 57585 | -0.004682 | | 3 2 1 2 | 23 21 5 2 | 115 259 | (-) 57649 | 0.006887 | | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.003900 | | 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | 0.006941 | | 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.005222 | | 4 2 2 2 | 9 11 2 2 | 135 249 | (-) 55439 | 0.003406 | | 4 2 2 2 | 7 17 2 2 | 133 255 | (-) 56775 | -0.003880 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.011335 | | 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | -0.006445 | | 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | 0.005380 | | 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | 0.005809 | | 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | 0.004866 | | 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | -0.007208 | | 1 2 3 2 | 36 12 2 2 | 216 250 | (-) 55743 | -0.003756 | | 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | -0.005963 | | 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | 0.012409 | | 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | -0.007125 | | 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | 0.003920 | | 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.012051 | | 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | 0.007038 | | 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | -0.005578 | | 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | -0.003920 | | 1 2 3 2 | 12 14 2 2 | 192 252 | (-) 56165 | -0.004135 | | 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | 0.005619 | | 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | -0.004619 | | 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | -0.004967 | | 1 2 3 2 | 20 16 2 2 | 200 254 | (+) 56619 | 0.004305 | | 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | 0.007682 | | 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | 0.006043 | | 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | 0.011342 | | 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | -0.004536 | | 1 2 3 2 | 32 18 1 2 | 169 256 | (-) 57034 | -0.003880 | | 1 2 3 2 | 33 18 1 2 | 170 256 | (-) 57035 | -0.003900 | | 1 2 3 2 | 35 18 2 2 | 215 256 | (-) 57080 | -0.003935 | | 1 2 3 2 | 36 18 2 2 | 216 256 | (-) 57081 | -0.004382 | | 1 2 3 2 | 7 19 2 2 | 187 257 | (+) 57275 | 0.004115 | | 1 2 3 2 | 8 19 2 2 | 188 257 | (-) 57276 | -0.003432 | | 1 2 3 2 | 24 21 1 2 | 161 259 | (-) 57695 | 0.005934 | | 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | 0.004110 | | 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | 0.005665 | | 3 3 1 3 | 2 5 2 1 | 25 266 | (-) 59120 | 0.003470 | | 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | 0.003947 | | 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | 0.004536 | | 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | -0.003920 | | 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.008147 | | 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.007264 | | 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | 0.006007 | | 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | -0.004880 | | 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | 0.004512 | | 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | -0.004785 | | 4 1 1 2 | 1 32 4 2 | 34 190 | (+) 96278 | -0.003541 | | 4 1 1 2 | 6 33 4 2 | 39 191 | (-) 96430 | 0.003680 | | 4 1 1 2 | 2 35 4 2 | 35 193 | (+) 96720 | 0.004363 | | 4 1 1 2 | 2 35 4 2 | 35 193 | (-) 96720 | -0.003328 | | 4 1 1 2 | 4 35 4 2 | 37 193 | (+) 96722 | 0.003786 | | 4 1 1 2 | 4 35 4 2 | 37 193 | (-) 96722 | -0.004717 | | 4 1 1 2 | 3 41 5 2 | 47 199 | (-) 97614 | 0.003419 | | 3 1 2 2 | 4 32 2 2 | 82 190 | (-) 96326 | -0.004202 | | 3 1 2 2 | 9 35 2 2 | 87 193 | (-) 96772 | 0.003759 | | 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | -0.004880 | | 2 1 3 2 | 18 8 1 1 | 119 123 | (+) 86514 | 0.003786 | | 2 1 3 2 | 9 31 1 2 | 110 189 | (-) 96207 | 0.003469 | | 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | -0.005405 | | 2 1 3 2 | 7 33 1 2 | 108 191 | (-) 96499 | 0.003773 | | 2 1 3 2 | 8 33 1 2 | 109 191 | (+) 96500 | -0.004652 | | 2 1 3 2 | 10 33 1 2 | 111 191 | (+) 96502 | 0.006013 | | 2 1 3 2 | 14 34 1 2 | 115 192 | (-) 96653 | -0.004205 | | 2 1 3 2 | 8 36 1 2 | 109 194 | (+) 96941 | 0.004762 | | 2 1 3 2 | 9 36 1 2 | 110 194 | (+) 96942 | -0.004008 | | 2 1 3 2 | 10 36 1 2 | 111 194 | (+) 96943 | -0.004391 | | 2 1 3 2 | 12 36 1 2 | 113 194 | (-) 96945 | -0.003469 | | 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | -0.003920 | | 2 1 3 2 | 1 40 2 2 | 125 198 | (-) 97545 | 0.004222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.199320 Printed all double excitations greater than 0.003296 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0807 % Double Excitation Contribution (+/-): 0.2436 % / 0.6756 % ||T1||/||T2|| : 10.3817 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 | | 0.801526 | | 1 3 | 3 2 | 183 | | -0.563901 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.023883 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.028237 | | 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.021272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.199079 Printed all double excitations greater than 0.019176 ******************************************************************************* -------------------------- 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 0.5210153814 14.1775497233 2 0.5246738621 14.2771020454 3 0.5650037420 15.3745339043 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.874923296911845 @@ 4 2 -459.871264816279449 @@ 4 3 -459.830934936314520 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0899 % Double Excitation Contribution : 2.9101 % ||T1||/||T2|| : 5.7761 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 | | 0.693589 | | 3 2 | 1 2 | 79 | | 0.693599 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.050659 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.044902 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.044902 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.050659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.197068 Printed all double excitations greater than 0.034118 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2367 % Double Excitation Contribution : 2.7633 % ||T1||/||T2|| : 5.9320 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 | | 0.693913 | | 3 2 | 1 2 | 79 | | -0.693911 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.042352 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.042352 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.042352 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.042352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.197217 Printed all double excitations greater than 0.033246 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5618 % Double Excitation Contribution : 2.4382 % ||T1||/||T2|| : 6.3256 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 | | 0.693333 | | 3 2 | 2 2 | 80 | | -0.693254 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 71 70 | 15458 | -0.007458 | | 3 2 1 1 | 1 2 4 4 | 70 71 | 15680 | 0.007456 | | 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.010122 | | 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.009383 | | 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.010125 | | 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.009385 | | 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.008219 | | 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | 0.009407 | | 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | 0.011453 | | 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | 0.026353 | | 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | 0.006617 | | 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | 0.012325 | | 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | -0.026353 | | 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | 0.012326 | | 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | 0.008451 | | 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | 0.007273 | | 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | 0.014229 | | 1 2 3 1 | 29 2 1 5 | 166 94 | 20905 | 0.006418 | | 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | -0.015989 | | 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | -0.014232 | | 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | -0.015991 | | 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | 0.026356 | | 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | 0.014230 | | 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | -0.012328 | | 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | 0.015990 | | 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.008219 | | 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | -0.008456 | | 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | -0.009407 | | 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | -0.007275 | | 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | -0.011453 | | 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.026356 | | 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | 0.014233 | | 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | -0.006618 | | 3 1 1 2 | 2 30 5 2 | 94 188 | 41795 | -0.006419 | | 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | 0.012328 | | 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | -0.015992 | | 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.006682 | | 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | -0.013252 | | 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | 0.007708 | | 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | -0.007705 | | 1 1 3 2 | 26 25 1 2 | 163 183 | 40749 | -0.006681 | | 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.006679 | | 1 1 3 2 | 24 27 1 2 | 161 185 | 41193 | -0.006681 | | 1 1 3 2 | 29 27 1 2 | 166 185 | 41198 | -0.013252 | | 1 1 3 2 | 32 27 1 2 | 169 185 | 41201 | 0.007705 | | 1 1 3 2 | 26 30 1 2 | 163 188 | 41864 | -0.013253 | | 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | 0.013253 | | 1 1 3 2 | 26 33 1 2 | 163 191 | 42533 | -0.007709 | | 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | -0.009041 | | 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | 0.007005 | | 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | -0.006423 | | 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | 0.008513 | | 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | 0.008118 | | 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | -0.008038 | | 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | -0.009040 | | 4 1 1 1 | 3 38 4 4 | 36 167 | 74167 | 0.006831 | | 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | -0.006833 | | 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | -0.011146 | | 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | -0.012369 | | 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.016569 | | 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.010614 | | 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | -0.007965 | | 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.012778 | | 4 1 1 1 | 9 6 1 5 | 9 178 | 75757 | -0.007224 | | 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.011545 | | 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | 0.013792 | | 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | -0.007815 | | 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | 0.008511 | | 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.023716 | | 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | 0.007306 | | 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | 0.010899 | | 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.011553 | | 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.012778 | | 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.008396 | | 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | 0.008480 | | 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | 0.008357 | | 3 1 2 1 | 14 5 2 5 | 92 177 | 75693 | 0.007367 | | 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | -0.013789 | | 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | 0.007814 | | 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | -0.008516 | | 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | 0.009041 | | 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | 0.008331 | | 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | 0.007093 | | 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | 0.013174 | | 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | 0.013790 | | 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | -0.007788 | | 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | 0.007814 | | 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.014903 | | 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | 0.007306 | | 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.009914 | | 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.012778 | | 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | 0.011002 | | 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | 0.009272 | | 2 1 3 1 | 8 1 2 5 | 132 173 | 75145 | -0.007068 | | 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.012779 | | 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | -0.007009 | | 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | 0.006425 | | 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | 0.008515 | | 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | -0.008119 | | 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | 0.008038 | | 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | -0.009042 | | 4 3 1 3 | 2 2 5 1 | 46 263 | 88289 | -0.006833 | | 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | -0.010900 | | 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.011553 | | 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.012780 | | 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.008398 | | 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | 0.006833 | | 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | 0.011146 | | 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | 0.012369 | | 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | -0.011003 | | 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | -0.009273 | | 4 3 1 3 | 8 9 4 1 | 41 270 | 89313 | 0.007070 | | 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.012779 | | 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.012778 | | 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.011546 | | 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.014907 | | 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | -0.007308 | | 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | -0.008481 | | 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | -0.008358 | | 3 3 2 3 | 10 13 1 1 | 65 274 | 89925 | 0.007225 | | 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | -0.008332 | | 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | -0.007093 | | 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.013174 | | 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.013791 | | 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | 0.007789 | | 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | 0.007815 | | 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.009915 | | 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.012780 | | 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.023722 | | 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | -0.007308 | | 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.016570 | | 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.010616 | | 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | 0.007968 | | 2 3 3 3 | 1 12 1 1 | 102 273 | 89815 | -0.007368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.197547 Printed all double excitations greater than 0.006246 ******************************************************************************* -------------------------- 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 0.5089191356 13.8483941311 2 0.5258224132 14.3083557116 3 0.5386820392 14.6582839365 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.887019542721475 @@ 4 2 -459.870116265145555 @@ 4 3 -459.857256639107447 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2183 % Double Excitation Contribution (+/-): 0.1969 % / 0.5848 % ||T1||/||T2|| : 11.2664 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 | | 0.699430 | | 3 2 | 1 2 | 79 | | 0.699433 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.019655 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.019654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.199217 Printed all double excitations greater than 0.017682 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1055 % Double Excitation Contribution (+/-): 0.2044 % / 0.6901 % ||T1||/||T2|| : 10.5256 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 | | -0.700641 | | 3 2 | 1 2 | 79 | | 0.700643 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.024331 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.024331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.199103 Printed all double excitations greater than 0.018916 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4106 % Double Excitation Contribution (+/-): 0.1370 % / 0.4524 % ||T1||/||T2|| : 12.9873 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 | | 0.695314 | | 3 2 | 2 2 | 80 | | 0.695302 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | -0.003639 | | 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | 0.003639 | | 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | 0.004985 | | 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.004589 | | 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | -0.004986 | | 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.004590 | | 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.003463 | | 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | 0.004168 | | 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.007258 | | 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.004373 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.004951 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.012302 | | 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.005983 | | 1 2 3 1 | 26 2 1 5 | 163 94 | (-) 20902 | 0.004673 | | 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | -0.004468 | | 1 2 3 1 | 32 2 1 5 | 169 94 | (-) 20908 | 0.003073 | | 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | 0.003727 | | 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | -0.006147 | | 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.007267 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.004951 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.012303 | | 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | 0.003727 | | 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | 0.006147 | | 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.005984 | | 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.007267 | | 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.003463 | | 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | -0.004167 | | 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.007258 | | 3 1 1 2 | 2 27 5 2 | 94 185 | (-) 41126 | 0.004672 | | 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | 0.004468 | | 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.004374 | | 3 1 1 2 | 2 33 5 2 | 94 191 | (-) 42464 | 0.003073 | | 1 1 3 2 | 29 12 1 1 | 166 127 | (-) 28264 | 0.003460 | | 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | -0.005075 | | 1 1 3 2 | 35 12 2 1 | 215 127 | (-) 28313 | 0.003651 | | 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.004911 | | 1 1 3 2 | 33 14 2 1 | 213 129 | (-) 28757 | -0.003650 | | 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | 0.003396 | | 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | 0.003550 | | 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | 0.003189 | | 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | 0.003396 | | 1 1 3 2 | 29 27 1 2 | 166 185 | (-) 41198 | 0.006546 | | 1 1 3 2 | 32 27 1 2 | 169 185 | (-) 41201 | -0.003815 | | 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.004911 | | 1 1 3 2 | 26 30 1 2 | 163 188 | (+) 41864 | -0.006753 | | 1 1 3 2 | 26 30 1 2 | 163 188 | (-) 41864 | 0.006546 | | 1 1 3 2 | 33 30 2 2 | 213 188 | (-) 41914 | -0.003460 | | 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | -0.004786 | | 1 1 3 2 | 25 33 1 2 | 162 191 | (+) 42532 | -0.003282 | | 1 1 3 2 | 26 33 1 2 | 163 191 | (-) 42533 | 0.003816 | | 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | -0.005076 | | 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | 0.003377 | | 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | 0.006626 | | 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | -0.003082 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | 0.004752 | | 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | 0.004190 | | 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | 0.003993 | | 4 1 1 1 | 8 38 3 4 | 30 167 | (+) 74161 | 0.004016 | | 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | -0.003921 | | 4 1 1 1 | 1 38 4 4 | 34 167 | (+) 74165 | -0.003289 | | 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | -0.004472 | | 4 1 1 1 | 3 38 4 4 | 36 167 | (-) 74167 | 0.003348 | | 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | -0.003260 | | 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | 0.004237 | | 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | -0.005303 | | 4 1 1 1 | 7 40 4 4 | 40 169 | (+) 74465 | 0.003827 | | 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | -0.005926 | | 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.006485 | | 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.005261 | | 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | -0.003978 | | 4 1 1 1 | 9 6 1 5 | 9 178 | (-) 75757 | -0.003276 | | 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | -0.004415 | | 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | 0.011737 | | 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.003902 | | 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.005339 | | 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.004386 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | -0.003596 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.004170 | | 3 1 2 1 | 15 1 1 5 | 70 173 | (+) 75083 | -0.003217 | | 3 1 2 1 | 13 5 2 5 | 91 177 | (+) 75692 | -0.003221 | | 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | 0.004122 | | 3 1 2 1 | 14 5 2 5 | 92 177 | (-) 75693 | 0.003642 | | 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | 0.006149 | | 2 1 3 1 | 3 36 2 4 | 127 165 | (+) 73964 | 0.003448 | | 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | 0.004026 | | 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | 0.003477 | | 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | 0.006417 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | 0.005972 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.006820 | | 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | -0.003792 | | 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.003887 | | 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | 0.007167 | | 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004261 | | 2 1 3 1 | 15 38 2 4 | 139 167 | (+) 74270 | 0.004078 | | 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.004818 | | 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.006331 | | 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.005026 | | 2 1 3 1 | 5 1 2 5 | 129 173 | (-) 75142 | 0.003745 | | 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | 0.003377 | | 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | 0.006626 | | 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | -0.003082 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | 0.004751 | | 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | -0.004190 | | 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | 0.003992 | | 4 3 1 3 | 7 2 4 1 | 40 263 | (+) 88283 | 0.004016 | | 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | -0.003921 | | 4 3 1 3 | 11 2 4 1 | 44 263 | (+) 88287 | 0.003290 | | 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | 0.004473 | | 4 3 1 3 | 2 2 5 1 | 46 263 | (-) 88289 | 0.003348 | | 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.003902 | | 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.005339 | | 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.004386 | | 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | -0.003260 | | 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | 0.004237 | | 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | -0.005302 | | 4 3 1 3 | 6 4 5 1 | 50 265 | (+) 88587 | 0.003827 | | 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | -0.005926 | | 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.005025 | | 4 3 1 3 | 5 9 4 1 | 38 270 | (-) 89310 | 0.003745 | | 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | -0.004416 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | -0.006150 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | 0.007169 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | -0.003596 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.004171 | | 3 3 2 3 | 2 8 2 1 | 80 269 | (+) 89205 | -0.003217 | | 3 3 2 3 | 23 12 2 1 | 101 273 | (+) 89814 | -0.003221 | | 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | 0.004123 | | 3 3 2 3 | 10 13 1 1 | 65 274 | (-) 89925 | -0.003276 | | 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | 0.004025 | | 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | 0.003477 | | 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | 0.006417 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | -0.005972 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.006820 | | 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | -0.003793 | | 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.003888 | | 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.004818 | | 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.006332 | | 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | 0.011740 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004261 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.006485 | | 2 3 3 3 | 3 6 2 1 | 127 267 | (+) 88958 | -0.004078 | | 2 3 3 3 | 15 8 2 1 | 139 269 | (+) 89264 | -0.003448 | | 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.005261 | | 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | -0.003978 | | 2 3 3 3 | 1 12 1 1 | 102 273 | (-) 89815 | 0.003643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.199410 Printed all double excitations greater than 0.003071 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 : -460.3959386783384957 Iter. 1: Coupled cluster CCSD energy : -460.4052986039163216 Iter. 2: Coupled cluster CCSD energy : -460.4095710994246815 Iter. 3: Coupled cluster CCSD energy : -460.4095182939773849 Iter. 4: Coupled cluster CCSD energy : -460.4094933533172025 Iter. 5: Coupled cluster CCSD energy : -460.4095009389788515 Iter. 6: Coupled cluster CCSD energy : -460.4095004875133554 Iter. 7: Coupled cluster CCSD energy : -460.4095003772479231 Iter. 8: Coupled cluster CCSD energy : -460.4095004476961321 Iter. 9: Coupled cluster CCSD energy : -460.4095004377149962 CCSD energy converged to within 0.10D-07 is -460.409500437715 Final 2-norm of the CC vector function: 5.12920759D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0382895696 Total RSTAR energy: -460.3959386783 Total CCSD energy: -460.4095004377 +--------------------------------------------+ ! 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 0.5180160416 14.0959335337 2 0.5320481110 14.4777655661 3 0.5641462798 15.3512011701 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.891484396157807 @@ 1 2 -459.877452326732225 @@ 1 3 -459.845354157922202 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7643 % Double Excitation Contribution : 3.2357 % ||T1||/||T2|| : 5.4685 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 | | -0.692188 | | 3 3 | 1 2 | 285 | | 0.692188 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.053694 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.053694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.196738 Printed all double excitations greater than 0.035976 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2951 % Double Excitation Contribution : 4.7049 % ||T1||/||T2|| : 4.5005 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 | | 0.913893 | | 1 1 | 4 5 | 176 | | 0.198432 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.048363 | | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.051339 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.051339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9392 Printed all single excitations greater than 0.195238 Printed all double excitations greater than 0.043381 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5682 % Double Excitation Contribution : 3.4318 % ||T1||/||T2|| : 5.3046 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 2 2 | 240 | | 0.690302 | | 3 3 | 2 2 | 286 | | -0.690302 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 2 4 | 240 130 | 28810 | -0.010676 | | 2 1 2 1 | 2 2 2 4 | 240 131 | 28811 | -0.009169 | | 2 1 2 1 | 2 4 2 4 | 240 133 | 28813 | -0.017118 | | 2 1 2 1 | 2 9 2 4 | 240 138 | 28818 | 0.009414 | | 2 1 2 1 | 3 1 2 5 | 241 173 | 29093 | 0.007653 | | 2 1 2 1 | 2 2 2 5 | 240 174 | 28854 | -0.008770 | | 2 1 2 1 | 5 2 2 5 | 243 174 | 29577 | -0.008671 | | 2 1 2 1 | 3 3 2 5 | 241 175 | 29095 | 0.011355 | | 2 1 2 1 | 7 3 2 5 | 245 175 | 30065 | -0.008844 | | 2 1 2 1 | 3 4 2 5 | 241 176 | 29096 | 0.013901 | | 2 1 2 1 | 7 4 2 5 | 245 176 | 30066 | -0.008030 | | 2 1 2 1 | 2 6 2 5 | 240 178 | 28858 | -0.010868 | | 2 1 2 1 | 2 7 2 5 | 240 179 | 28859 | 0.008477 | | 2 1 2 1 | 2 13 2 5 | 240 185 | 28865 | -0.008282 | | 3 1 3 1 | 2 1 2 4 | 286 130 | 40885 | 0.010676 | | 3 1 3 1 | 2 2 2 4 | 286 131 | 40886 | 0.009169 | | 3 1 3 1 | 2 4 2 4 | 286 133 | 40888 | 0.017118 | | 3 1 3 1 | 2 9 2 4 | 286 138 | 40893 | -0.009414 | | 3 1 3 1 | 3 1 2 5 | 287 173 | 41214 | -0.007653 | | 3 1 3 1 | 2 2 2 5 | 286 174 | 40929 | 0.008770 | | 3 1 3 1 | 5 2 2 5 | 289 174 | 41790 | 0.008671 | | 3 1 3 1 | 3 3 2 5 | 287 175 | 41216 | -0.011355 | | 3 1 3 1 | 7 3 2 5 | 291 175 | 42370 | 0.008844 | | 3 1 3 1 | 3 4 2 5 | 287 176 | 41217 | -0.013901 | | 3 1 3 1 | 7 4 2 5 | 291 176 | 42371 | 0.008030 | | 3 1 3 1 | 2 6 2 5 | 286 178 | 40933 | 0.010868 | | 3 1 3 1 | 2 7 2 5 | 286 179 | 40934 | -0.008477 | | 3 1 3 1 | 2 13 2 5 | 286 185 | 40940 | 0.008282 | | 2 2 2 2 | 2 1 2 2 | 240 239 | 28919 | -0.027077 | | 2 2 2 2 | 5 1 2 2 | 243 239 | 29642 | -0.015724 | | 2 2 2 2 | 2 2 2 2 | 240 240 | 28920 | -0.008150 | | 2 2 2 2 | 3 2 2 2 | 241 240 | 29160 | -0.029024 | | 2 2 2 2 | 4 2 2 2 | 242 240 | 29401 | 0.015406 | | 2 2 2 2 | 5 2 2 2 | 243 240 | 29643 | 0.008245 | | 2 2 2 2 | 7 2 2 2 | 245 240 | 30130 | 0.022776 | | 2 2 2 2 | 5 4 2 2 | 243 242 | 29645 | 0.012524 | | 3 2 3 2 | 2 1 2 2 | 286 239 | 40994 | 0.019289 | | 3 2 3 2 | 1 2 2 2 | 285 240 | 40710 | -0.019289 | | 3 2 3 2 | 4 2 2 2 | 288 240 | 41568 | 0.009467 | | 3 2 3 2 | 2 4 2 2 | 286 242 | 40997 | -0.009467 | | 3 3 3 3 | 2 1 2 2 | 286 285 | 41040 | 0.027077 | | 3 3 3 3 | 5 1 2 2 | 289 285 | 41901 | 0.015724 | | 3 3 3 3 | 2 2 2 2 | 286 286 | 41041 | 0.008150 | | 3 3 3 3 | 3 2 2 2 | 287 286 | 41327 | 0.029024 | | 3 3 3 3 | 4 2 2 2 | 288 286 | 41614 | -0.015406 | | 3 3 3 3 | 5 2 2 2 | 289 286 | 41902 | -0.008245 | | 3 3 3 3 | 7 2 2 2 | 291 286 | 42481 | -0.022776 | | 3 3 3 3 | 5 4 2 2 | 289 288 | 41904 | -0.012524 | | 2 2 1 1 | 2 1 4 4 | 71 70 | 49833 | -0.007877 | | 2 2 1 1 | 2 2 5 4 | 94 71 | 51720 | -0.028207 | | 2 2 1 1 | 5 2 5 4 | 97 71 | 52005 | 0.012732 | | 2 2 1 1 | 2 5 5 4 | 94 74 | 51723 | 0.008678 | | 2 2 1 1 | 2 2 5 5 | 94 94 | 51743 | -0.013477 | | 2 2 1 1 | 3 2 5 5 | 95 94 | 51837 | 0.009189 | | 1 2 2 1 | 1 2 2 4 | 159 71 | 59910 | -0.007736 | | 1 2 2 1 | 2 2 2 4 | 160 71 | 60069 | -0.010154 | | 1 2 2 1 | 3 2 2 4 | 161 71 | 60229 | -0.011010 | | 1 2 2 1 | 4 2 2 4 | 162 71 | 60390 | -0.015696 | | 1 2 2 1 | 5 2 2 4 | 163 71 | 60552 | -0.016312 | | 1 2 2 1 | 6 2 2 4 | 164 71 | 60715 | -0.008177 | | 1 2 2 1 | 10 2 2 4 | 168 71 | 61377 | -0.010891 | | 1 2 2 1 | 2 2 2 5 | 160 94 | 60092 | -0.010796 | | 1 2 2 1 | 3 2 2 5 | 161 94 | 60252 | -0.008102 | | 1 2 2 1 | 5 2 2 5 | 163 94 | 60575 | -0.010491 | | 1 2 2 1 | 6 2 2 5 | 164 94 | 60738 | -0.008529 | | 4 2 3 1 | 1 2 2 4 | 213 71 | 69927 | 0.030346 | | 4 2 3 1 | 2 2 2 4 | 214 71 | 70140 | -0.015634 | | 4 2 3 1 | 1 2 2 5 | 213 94 | 69950 | 0.017024 | | 4 2 3 1 | 3 2 2 5 | 215 94 | 70377 | 0.019297 | | 1 1 2 2 | 3 2 2 2 | 161 160 | 60318 | -0.009096 | | 1 1 2 2 | 5 3 2 2 | 163 161 | 60642 | -0.008657 | | 1 1 2 2 | 8 3 2 2 | 166 161 | 61134 | -0.010514 | | 1 1 2 2 | 8 5 2 2 | 166 163 | 61136 | -0.015228 | | 1 1 2 2 | 11 5 2 2 | 169 163 | 61637 | -0.022388 | | 4 4 3 3 | 3 1 2 2 | 215 213 | 70496 | -0.022338 | | 3 3 1 1 | 2 1 4 4 | 71 70 | 74809 | 0.007877 | | 3 3 1 1 | 2 2 5 4 | 94 71 | 76696 | 0.028207 | | 3 3 1 1 | 5 2 5 4 | 97 71 | 76981 | -0.012732 | | 3 3 1 1 | 2 5 5 4 | 94 74 | 76699 | -0.008678 | | 3 3 1 1 | 2 2 5 5 | 94 94 | 76719 | 0.013477 | | 3 3 1 1 | 3 2 5 5 | 95 94 | 76813 | -0.009189 | | 4 3 2 1 | 1 2 2 4 | 127 71 | 80326 | -0.030346 | | 4 3 2 1 | 2 2 2 4 | 128 71 | 80453 | 0.015634 | | 4 3 2 1 | 1 2 2 5 | 127 94 | 80349 | -0.017024 | | 4 3 2 1 | 3 2 2 5 | 129 94 | 80604 | -0.019297 | | 1 3 3 1 | 1 2 2 4 | 181 71 | 88615 | 0.007736 | | 1 3 3 1 | 2 2 2 4 | 182 71 | 88796 | 0.010154 | | 1 3 3 1 | 3 2 2 4 | 183 71 | 88978 | 0.011010 | | 1 3 3 1 | 4 2 2 4 | 184 71 | 89161 | 0.015696 | | 1 3 3 1 | 5 2 2 4 | 185 71 | 89345 | -0.016312 | | 1 3 3 1 | 6 2 2 4 | 186 71 | 89530 | 0.008177 | | 1 3 3 1 | 10 2 2 4 | 190 71 | 90280 | -0.010891 | | 1 3 3 1 | 2 2 2 5 | 182 94 | 88819 | 0.010796 | | 1 3 3 1 | 3 2 2 5 | 183 94 | 89001 | 0.008102 | | 1 3 3 1 | 5 2 2 5 | 185 94 | 89368 | -0.010491 | | 1 3 3 1 | 6 2 2 5 | 186 94 | 89553 | 0.008529 | | 4 4 2 2 | 3 1 2 2 | 129 127 | 80637 | 0.022338 | | 1 1 3 3 | 3 2 2 2 | 183 182 | 89089 | 0.009096 | | 1 1 3 3 | 5 3 2 2 | 185 183 | 89457 | -0.008657 | | 1 1 3 3 | 8 3 2 2 | 188 183 | 90015 | 0.010514 | | 1 1 3 3 | 8 5 2 2 | 188 185 | 90017 | -0.015228 | | 1 1 3 3 | 11 5 2 2 | 191 185 | 90584 | 0.022388 | | 3 4 2 1 | 2 1 2 4 | 80 34 | 100424 | -0.019581 | | 3 4 2 1 | 2 2 2 4 | 80 35 | 100425 | 0.011768 | | 3 4 2 1 | 2 1 2 5 | 80 45 | 100435 | -0.013446 | | 3 4 2 1 | 2 3 2 5 | 80 47 | 100437 | -0.012755 | | 2 4 3 1 | 2 1 2 4 | 126 34 | 105139 | 0.019581 | | 2 4 3 1 | 2 2 2 4 | 126 35 | 105140 | -0.011768 | | 2 4 3 1 | 2 1 2 5 | 126 45 | 105150 | 0.013446 | | 2 4 3 1 | 2 3 2 5 | 126 47 | 105152 | 0.012755 | | 3 3 2 2 | 2 1 2 2 | 80 79 | 100469 | 0.008474 | | 3 3 2 2 | 6 2 2 2 | 84 80 | 100796 | 0.017390 | | 2 3 3 2 | 2 1 2 2 | 126 79 | 105184 | -0.008585 | | 2 3 3 2 | 1 2 2 2 | 125 80 | 105060 | 0.008585 | | 2 3 3 2 | 6 2 2 2 | 130 80 | 105695 | 0.012219 | | 2 3 3 2 | 2 6 2 2 | 126 84 | 105189 | -0.012219 | | 2 2 3 3 | 2 1 2 2 | 126 125 | 105230 | -0.008474 | | 2 2 3 3 | 6 2 2 2 | 130 126 | 105741 | -0.017390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.196538 Printed all double excitations greater than 0.007410 -------------------------- 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 0.4858482692 13.2206039200 2 0.4951610898 13.4740186614 3 0.5068524540 13.7921568627 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.923652168547960 @@ 1 2 -459.914339347878297 @@ 1 3 -459.902647983747613 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2499 % Double Excitation Contribution (+/-): 0.2628 % / 0.4873 % ||T1||/||T2|| : 11.5030 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 | | 0.302790 | | 2 2 | 1 2 | 239 | | 0.629037 | | 3 3 | 1 2 | 285 | | 0.629037 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.029957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9402 Printed all single excitations greater than 0.199249 Printed all double excitations greater than 0.017321 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4740 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0716 % Double Excitation Contribution (+/-): 0.2464 % / 0.6820 % ||T1||/||T2|| : 10.3303 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 | | 0.427900 | | 1 1 | 3 5 | 175 | | 0.291024 | | 1 1 | 4 5 | 176 | | 0.238577 | | 2 2 | 1 2 | 239 | | -0.277490 | | 2 2 | 2 2 | 240 | | -0.478776 | | 3 3 | 1 2 | 285 | | -0.277490 | | 3 3 | 2 2 | 286 | | -0.478776 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.005090 | | 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.005291 | | 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | 0.009617 | | 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | 0.006576 | | 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | 0.006435 | | 1 1 1 1 | 9 1 5 4 | 181 130 | (+) 16420 | -0.004625 | | 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | -0.004625 | | 1 1 1 1 | 3 3 5 4 | 175 132 | (-) 15357 | 0.004092 | | 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | 0.005546 | | 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | -0.004590 | | 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | -0.004694 | | 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | 0.006902 | | 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | 0.005577 | | 1 1 1 1 | 7 1 5 5 | 179 173 | (-) 16104 | 0.004551 | | 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | -0.005195 | | 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | 0.004721 | | 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | -0.004009 | | 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | -0.012152 | | 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | 0.004268 | | 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | -0.006964 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | -0.004751 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.007739 | | 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | 0.004772 | | 2 1 2 1 | 1 4 2 4 | 239 133 | (-) 28574 | -0.003905 | | 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.010493 | | 2 1 2 1 | 2 9 2 4 | 240 138 | (-) 28818 | 0.004219 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.010705 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.008824 | | 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.006075 | | 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.005310 | | 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.005121 | | 2 1 2 1 | 1 2 2 5 | 239 174 | (-) 28615 | -0.006269 | | 2 1 2 1 | 1 3 2 5 | 239 175 | (+) 28616 | -0.006563 | | 2 1 2 1 | 2 3 2 5 | 240 175 | (+) 28855 | -0.005992 | | 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | -0.005922 | | 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | 0.005025 | | 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | -0.004348 | | 2 1 2 1 | 3 4 2 5 | 241 176 | (+) 29096 | -0.004074 | | 2 1 2 1 | 3 4 2 5 | 241 176 | (-) 29096 | 0.005948 | | 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | 0.006389 | | 2 1 2 1 | 2 7 2 5 | 240 179 | (+) 28859 | -0.004276 | | 2 1 2 1 | 2 13 2 5 | 240 185 | (+) 28865 | 0.003931 | | 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | -0.004009 | | 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | -0.012152 | | 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | 0.004268 | | 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | -0.006964 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | -0.004751 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.007739 | | 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | 0.004772 | | 3 1 3 1 | 1 4 2 4 | 285 133 | (-) 40603 | -0.003905 | | 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.010493 | | 3 1 3 1 | 2 9 2 4 | 286 138 | (-) 40893 | 0.004219 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.010705 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.008824 | | 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.006075 | | 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.005310 | | 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.005121 | | 3 1 3 1 | 1 2 2 5 | 285 174 | (-) 40644 | -0.006269 | | 3 1 3 1 | 1 3 2 5 | 285 175 | (+) 40645 | -0.006563 | | 3 1 3 1 | 2 3 2 5 | 286 175 | (+) 40930 | -0.005992 | | 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | -0.005922 | | 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | 0.005025 | | 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | -0.004348 | | 3 1 3 1 | 3 4 2 5 | 287 176 | (+) 41217 | -0.004074 | | 3 1 3 1 | 3 4 2 5 | 287 176 | (-) 41217 | 0.005948 | | 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | 0.006389 | | 3 1 3 1 | 2 7 2 5 | 286 179 | (+) 40934 | -0.004276 | | 3 1 3 1 | 2 13 2 5 | 286 185 | (+) 40940 | 0.003931 | | 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | -0.009450 | | 2 2 2 2 | 4 1 2 2 | 242 239 | (-) 29400 | -0.005018 | | 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | -0.004457 | | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.013014 | | 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | 0.004846 | | 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | -0.005871 | | 3 2 3 2 | 4 1 2 2 | 288 239 | (-) 41567 | -0.004045 | | 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | 0.004846 | | 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | 0.005871 | | 3 2 3 2 | 2 2 2 2 | 286 240 | (+) 40995 | 0.004730 | | 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | 0.005374 | | 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | 0.005374 | | 3 2 3 2 | 1 4 2 2 | 285 242 | (-) 40712 | 0.004045 | | 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | -0.009450 | | 3 3 3 3 | 4 1 2 2 | 288 285 | (-) 41613 | -0.005018 | | 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | -0.004457 | | 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | 0.004843 | | 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | -0.004603 | | 1 2 2 1 | 5 1 2 4 | 163 70 | (-) 60551 | 0.004684 | | 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | 0.003862 | | 1 2 2 1 | 2 2 2 4 | 160 71 | (-) 60069 | 0.005174 | | 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | 0.005307 | | 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | 0.003906 | | 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | 0.010460 | | 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | 0.005129 | | 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | 0.006625 | | 1 2 2 1 | 1 2 2 5 | 159 94 | (-) 59933 | 0.007259 | | 1 2 2 1 | 2 2 2 5 | 160 94 | (-) 60092 | 0.004734 | | 1 2 2 1 | 5 2 2 5 | 163 94 | (-) 60575 | 0.004514 | | 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | -0.006030 | | 4 2 3 1 | 1 1 2 4 | 213 70 | (-) 69926 | -0.004684 | | 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | -0.010460 | | 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | 0.005129 | | 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | -0.006625 | | 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | -0.004514 | | 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | -0.006030 | | 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | -0.008876 | | 1 1 2 2 | 5 4 2 2 | 163 162 | (-) 60643 | -0.004464 | | 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | 0.008876 | | 4 1 3 2 | 1 4 2 2 | 213 162 | (-) 70018 | 0.004464 | | 4 1 3 2 | 3 5 2 2 | 215 163 | (+) 70446 | 0.008070 | | 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | -0.008070 | | 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | 0.004843 | | 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | -0.004603 | | 4 3 2 1 | 1 1 2 4 | 127 70 | (-) 80325 | -0.004684 | | 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | -0.010460 | | 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | 0.005129 | | 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | -0.006625 | | 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | -0.004514 | | 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | -0.006030 | | 1 3 3 1 | 5 1 2 4 | 185 70 | (-) 89344 | -0.004684 | | 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | 0.003862 | | 1 3 3 1 | 2 2 2 4 | 182 71 | (-) 88796 | 0.005174 | | 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | 0.005307 | | 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | 0.003906 | | 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | -0.010460 | | 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | -0.005129 | | 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | -0.006625 | | 1 3 3 1 | 1 2 2 5 | 181 94 | (-) 88638 | 0.007259 | | 1 3 3 1 | 2 2 2 5 | 182 94 | (-) 88819 | 0.004734 | | 1 3 3 1 | 5 2 2 5 | 185 94 | (-) 89368 | -0.004514 | | 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | 0.006030 | | 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | -0.008876 | | 1 4 3 2 | 4 1 2 2 | 184 127 | (-) 89217 | -0.004464 | | 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | 0.008876 | | 1 1 3 3 | 5 4 2 2 | 185 184 | (-) 89458 | 0.004464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.199069 Printed all double excitations greater than 0.003854 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0427 % Double Excitation Contribution (+/-): 0.1794 % / 0.7779 % ||T1||/||T2|| : 10.1713 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 | | 0.698613 | | 3 3 | 1 2 | 285 | | -0.698613 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.040047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.199040 Printed all double excitations greater than 0.019569 ******************************************************************************* -------------------------- 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 0.3620925389 9.8530391962 2 0.4351079601 11.8398898745 3 0.4855851928 13.2134452491 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.047407898793494 @@ 2 2 -459.974392477635263 @@ 2 3 -459.923915244870898 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2133 % Double Excitation Contribution : 3.7867 % ||T1||/||T2|| : 5.0406 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 | | 0.945111 | | 1 2 | 4 2 | 162 | | 0.214290 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.072852 | | 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.053171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.196177 Printed all double excitations greater than 0.038919 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3183 % Double Excitation Contribution : 3.6817 % ||T1||/||T2|| : 5.1148 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.602299 | | 1 2 | 3 2 | 161 | | 0.706658 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.047119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9297 Printed all single excitations greater than 0.196284 Printed all double excitations greater than 0.038376 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0673 % Double Excitation Contribution : 3.9327 % ||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 | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.743888 | | 1 2 | 3 2 | 161 | | -0.619587 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | -0.046646 | | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.053939 | | 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | -0.044955 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.059954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.196028 Printed all double excitations greater than 0.039662 ******************************************************************************* -------------------------- 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 0.3479755321 9.4688959002 2 0.4022321161 10.9452926525 3 0.4775285784 12.9942136188 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.061524905593103 @@ 2 2 -460.007268321624792 @@ 2 3 -459.931971859289717 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9425 % Double Excitation Contribution (+/-): 0.2249 % / 0.8326 % ||T1||/||T2|| : 9.6730 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 | | 0.910321 | | 1 2 | 2 2 | 160 | | 0.229387 | | 1 2 | 4 2 | 162 | | 0.287078 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.031148 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.025186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.198940 Printed all double excitations greater than 0.020567 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1311 % Double Excitation Contribution (+/-): 0.1672 % / 0.7017 % ||T1||/||T2|| : 10.6812 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 | | -0.298109 | | 1 2 | 2 2 | 160 | | 0.499902 | | 1 2 | 3 2 | 161 | | 0.756602 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.004940 | | 2 1 1 1 | 17 16 3 3 | 63 102 | (-) 22586 | 0.003744 | | 2 1 1 1 | 23 1 1 4 | 23 130 | (-) 28790 | -0.004119 | | 2 1 1 1 | 1 1 2 4 | 24 130 | (-) 28791 | -0.004588 | | 2 1 1 1 | 2 1 2 4 | 25 130 | (-) 28792 | 0.004502 | | 2 1 1 1 | 6 1 2 4 | 29 130 | (-) 28796 | -0.004806 | | 2 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.003989 | | 1 1 2 1 | 15 10 1 3 | 130 96 | (-) 21315 | -0.004168 | | 1 1 2 1 | 22 43 1 3 | 137 129 | (-) 28681 | 0.003817 | | 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | -0.007138 | | 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | -0.004933 | | 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | -0.010312 | | 1 1 2 1 | 23 43 2 3 | 181 129 | (-) 28725 | -0.004970 | | 1 1 2 1 | 24 43 2 3 | 182 129 | (-) 28726 | -0.007260 | | 1 1 2 1 | 9 4 2 4 | 167 133 | (-) 29603 | 0.004388 | | 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | 0.006495 | | 2 2 1 2 | 2 4 2 1 | 25 219 | (-) 48639 | -0.005391 | | 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | 0.006934 | | 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.005375 | | 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | 0.006740 | | 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | 0.005967 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.006492 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.010023 | | 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | -0.005428 | | 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | 0.008355 | | 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | -0.008361 | | 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | 0.006210 | | 2 2 1 2 | 14 7 1 1 | 14 222 | (-) 49297 | 0.004702 | | 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | 0.007634 | | 2 2 1 2 | 16 7 1 1 | 16 222 | (-) 49299 | -0.004370 | | 2 2 1 2 | 21 7 1 1 | 21 222 | (-) 49304 | -0.004448 | | 2 2 1 2 | 22 7 1 1 | 22 222 | (-) 49305 | 0.005873 | | 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.015068 | | 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | 0.008696 | | 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | -0.006558 | | 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | -0.005573 | | 2 2 1 2 | 13 7 4 1 | 82 222 | (-) 49365 | -0.005357 | | 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | 0.005501 | | 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | -0.004828 | | 2 2 1 2 | 7 8 5 1 | 99 223 | (-) 49605 | 0.003832 | | 2 2 1 2 | 23 10 1 1 | 23 225 | (-) 49975 | 0.004074 | | 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | -0.005929 | | 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | 0.005002 | | 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | 0.004900 | | 2 2 1 2 | 14 11 5 1 | 106 226 | (-) 50281 | -0.004511 | | 2 2 1 2 | 5 14 3 1 | 51 229 | (-) 50895 | 0.006265 | | 2 2 1 2 | 5 14 5 1 | 97 229 | (+) 50941 | -0.006146 | | 2 2 1 2 | 5 14 5 1 | 97 229 | (-) 50941 | 0.007103 | | 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | -0.005273 | | 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | -0.007416 | | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.011299 | | 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | -0.005576 | | 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | 0.006018 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.008036 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.012180 | | 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | 0.005223 | | 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | -0.006677 | | 1 2 2 2 | 22 4 2 1 | 180 219 | (+) 48794 | -0.004752 | | 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | 0.006087 | | 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | -0.007735 | | 1 2 2 2 | 37 5 1 1 | 152 220 | (-) 48989 | -0.004005 | | 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | -0.006608 | | 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | 0.009142 | | 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | 0.009195 | | 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | 0.005768 | | 1 2 2 2 | 40 6 2 1 | 198 221 | (-) 49258 | -0.005745 | | 1 2 2 2 | 41 6 2 1 | 199 221 | (-) 49259 | 0.004170 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | -0.005552 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | 0.014280 | | 1 2 2 2 | 9 7 1 1 | 124 222 | (+) 49407 | -0.004413 | | 1 2 2 2 | 9 7 1 1 | 124 222 | (-) 49407 | 0.003793 | | 1 2 2 2 | 10 7 1 1 | 125 222 | (+) 49408 | 0.003917 | | 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | -0.007948 | | 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | 0.005573 | | 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | 0.005370 | | 1 2 2 2 | 21 9 1 1 | 136 224 | (+) 49865 | -0.004117 | | 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | -0.008797 | | 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | -0.005844 | | 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | -0.013389 | | 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | -0.006234 | | 1 2 2 2 | 21 9 2 1 | 179 224 | (-) 49908 | -0.004899 | | 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | -0.008416 | | 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | 0.004476 | | 1 2 2 2 | 37 11 1 1 | 152 226 | (+) 50327 | 0.004782 | | 1 2 2 2 | 37 11 1 1 | 152 226 | (-) 50327 | -0.003919 | | 1 2 2 2 | 8 12 1 1 | 123 227 | (+) 50521 | 0.004199 | | 1 2 2 2 | 26 20 2 1 | 184 235 | (-) 52366 | 0.004053 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.013145 | | 4 2 3 2 | 5 5 2 1 | 217 220 | (-) 49054 | 0.005139 | | 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | -0.005678 | | 4 2 3 2 | 9 5 2 1 | 221 220 | (-) 49058 | -0.003845 | | 4 2 3 2 | 7 10 2 1 | 219 225 | (+) 50171 | 0.004169 | | 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | -0.004377 | | 4 2 3 2 | 7 13 1 1 | 208 228 | (+) 50829 | 0.004789 | | 4 2 3 2 | 7 13 1 1 | 208 228 | (-) 50829 | -0.004388 | | 4 2 3 2 | 8 13 1 1 | 209 228 | (+) 50830 | 0.005987 | | 4 2 3 2 | 8 13 1 1 | 209 228 | (-) 50830 | -0.003982 | | 4 2 3 2 | 9 13 1 1 | 210 228 | (-) 50831 | -0.005515 | | 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | -0.005370 | | 2 3 1 3 | 7 9 5 2 | 99 293 | (+) 65215 | 0.004117 | | 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | 0.008797 | | 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | 0.005844 | | 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | 0.013389 | | 1 3 2 3 | 27 9 1 2 | 142 293 | (-) 65258 | 0.004899 | | 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | 0.008416 | | 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | -0.005273 | | 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | -0.007416 | | 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | 0.005929 | | 4 3 3 3 | 6 9 1 2 | 207 293 | (-) 65323 | 0.003822 | | 4 3 3 3 | 7 9 1 2 | 208 293 | (-) 65324 | 0.004145 | | 4 3 3 3 | 8 9 1 2 | 209 293 | (-) 65325 | -0.005432 | | 4 3 3 3 | 1 9 2 2 | 213 293 | (-) 65329 | 0.003860 | | 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | 0.005768 | | 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | 0.006234 | | 2 3 3 1 | 20 7 1 3 | 121 53 | (-) 76226 | -0.004170 | | 2 3 3 1 | 22 22 2 3 | 146 68 | (-) 78456 | 0.004702 | | 4 4 1 2 | 6 5 3 1 | 28 120 | (-) 85982 | -0.004709 | | 4 4 1 2 | 4 7 2 1 | 15 122 | (-) 86263 | -0.004720 | | 4 4 1 2 | 11 8 3 1 | 33 123 | (-) 86428 | 0.003949 | | 4 4 1 2 | 9 10 2 1 | 20 125 | (-) 86709 | 0.004101 | | 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | -0.005573 | | 4 4 1 2 | 10 3 1 2 | 10 129 | (-) 87287 | 0.004907 | | 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | -0.005110 | | 3 4 2 2 | 16 6 1 1 | 71 121 | (-) 86172 | 0.004770 | | 3 4 2 2 | 13 8 2 1 | 91 123 | (-) 86486 | 0.005307 | | 3 4 2 2 | 23 3 2 2 | 101 129 | (-) 87378 | -0.003861 | | 2 4 3 2 | 18 4 2 1 | 142 119 | (-) 85949 | 0.003913 | | 2 4 3 2 | 23 7 2 1 | 147 122 | (-) 86395 | -0.004761 | | 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | -0.005573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.199129 Printed all double excitations greater than 0.003729 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9064 % Double Excitation Contribution (+/-): 0.2242 % / 0.8694 % ||T1||/||T2|| : 9.5101 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 | | 0.804475 | | 1 2 | 3 2 | 161 | | -0.556498 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.021003 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.024939 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.030665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.198903 Printed all double excitations greater than 0.020915 ******************************************************************************* -------------------------- 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 0.3620925389 9.8530391961 2 0.4351079601 11.8398898745 3 0.4855851928 13.2134452491 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.047407898793665 @@ 3 2 -459.974392477635433 @@ 3 3 -459.923915244871068 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2133 % Double Excitation Contribution : 3.7867 % ||T1||/||T2|| : 5.0406 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 | | 0.945111 | | 1 3 | 4 2 | 184 | | 0.214290 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.072852 | | 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.053171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.196177 Printed all double excitations greater than 0.038919 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3183 % Double Excitation Contribution : 3.6817 % ||T1||/||T2|| : 5.1148 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.602299 | | 1 3 | 3 2 | 183 | | 0.706658 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.047119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9297 Printed all single excitations greater than 0.196284 Printed all double excitations greater than 0.038376 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0673 % Double Excitation Contribution : 3.9327 % ||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 | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.743888 | | 1 3 | 3 2 | 183 | | -0.619587 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | -0.046646 | | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.059954 | | 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | -0.044955 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.053939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.196028 Printed all double excitations greater than 0.039662 ******************************************************************************* -------------------------- 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 0.3479755321 9.4688959002 2 0.4022321161 10.9452926525 3 0.4775285784 12.9942136188 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.061524905593160 @@ 3 2 -460.007268321624906 @@ 3 3 -459.931971859289945 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9425 % Double Excitation Contribution (+/-): 0.2249 % / 0.8326 % ||T1||/||T2|| : 9.6730 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 | | 0.910321 | | 1 3 | 2 2 | 182 | | 0.229387 | | 1 3 | 4 2 | 184 | | 0.287078 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.031148 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.025186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.198940 Printed all double excitations greater than 0.020567 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1311 % Double Excitation Contribution (+/-): 0.1672 % / 0.7017 % ||T1||/||T2|| : 10.6812 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 | | -0.298109 | | 1 3 | 2 2 | 182 | | 0.499902 | | 1 3 | 3 2 | 183 | | 0.756602 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.004940 | | 3 1 1 1 | 17 16 3 3 | 63 102 | (-) 22586 | 0.003744 | | 3 1 1 1 | 23 1 3 4 | 69 130 | (-) 28836 | -0.004119 | | 3 1 1 1 | 1 1 4 4 | 70 130 | (-) 28837 | -0.004588 | | 3 1 1 1 | 2 1 4 4 | 71 130 | (-) 28838 | 0.004502 | | 3 1 1 1 | 6 1 4 4 | 75 130 | (-) 28842 | -0.004806 | | 3 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.003989 | | 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | -0.005370 | | 3 1 1 1 | 11 3 1 5 | 11 175 | (+) 38813 | 0.004117 | | 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | 0.008797 | | 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | 0.005844 | | 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | 0.013389 | | 3 1 1 1 | 8 3 3 5 | 54 175 | (-) 38856 | 0.004899 | | 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | 0.008416 | | 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | -0.005273 | | 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | -0.007416 | | 4 1 2 1 | 4 10 2 3 | 130 96 | (-) 21315 | -0.004168 | | 4 1 2 1 | 11 43 2 3 | 137 129 | (-) 28681 | 0.003817 | | 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | -0.007138 | | 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | -0.004933 | | 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | -0.010312 | | 1 1 3 1 | 1 43 2 3 | 181 129 | (-) 28725 | -0.004970 | | 1 1 3 1 | 2 43 2 3 | 182 129 | (-) 28726 | -0.007260 | | 1 1 3 1 | 30 4 1 4 | 167 133 | (-) 29603 | 0.004388 | | 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | 0.006495 | | 1 1 3 1 | 28 3 1 5 | 165 175 | (-) 38967 | 0.003822 | | 1 1 3 1 | 29 3 1 5 | 166 175 | (-) 38968 | 0.004145 | | 1 1 3 1 | 30 3 1 5 | 167 175 | (-) 38969 | -0.005432 | | 1 1 3 1 | 34 3 1 5 | 171 175 | (-) 38973 | 0.003860 | | 3 2 1 2 | 20 11 4 2 | 89 249 | (-) 55393 | -0.005391 | | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.011299 | | 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | -0.005576 | | 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | 0.006018 | | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.010023 | | 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | -0.005428 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.013145 | | 3 2 1 2 | 12 13 5 2 | 104 251 | (-) 55854 | 0.005139 | | 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | -0.005678 | | 3 2 1 2 | 16 13 5 2 | 108 251 | (-) 55858 | -0.003845 | | 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | 0.009142 | | 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | 0.009195 | | 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | -0.005768 | | 3 2 1 2 | 16 14 2 2 | 39 252 | (-) 56012 | -0.005745 | | 3 2 1 2 | 17 14 2 2 | 40 252 | (-) 56013 | -0.004170 | | 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | 0.008355 | | 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | -0.008361 | | 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | 0.006210 | | 3 2 1 2 | 9 14 4 2 | 78 252 | (-) 56051 | -0.004702 | | 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | 0.007634 | | 3 2 1 2 | 11 14 4 2 | 80 252 | (-) 56053 | -0.004370 | | 3 2 1 2 | 16 14 4 2 | 85 252 | (-) 56058 | -0.004448 | | 3 2 1 2 | 17 14 4 2 | 86 252 | (-) 56059 | 0.005873 | | 3 2 1 2 | 20 17 1 2 | 20 255 | (-) 56662 | 0.004899 | | 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | 0.008416 | | 3 2 1 2 | 14 18 3 2 | 60 256 | (+) 56925 | 0.004169 | | 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | -0.004377 | | 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | 0.005002 | | 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | 0.004900 | | 3 2 1 2 | 3 21 3 2 | 49 259 | (+) 57583 | 0.004789 | | 3 2 1 2 | 3 21 3 2 | 49 259 | (-) 57583 | -0.004388 | | 3 2 1 2 | 4 21 3 2 | 50 259 | (+) 57584 | 0.005987 | | 3 2 1 2 | 4 21 3 2 | 50 259 | (-) 57584 | -0.003982 | | 3 2 1 2 | 5 21 3 2 | 51 259 | (-) 57585 | -0.005515 | | 3 2 1 2 | 23 21 5 2 | 115 259 | (-) 57649 | 0.007103 | | 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | 0.006934 | | 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.005375 | | 4 2 2 2 | 7 17 2 2 | 133 255 | (-) 56775 | -0.004074 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.012180 | | 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | -0.006677 | | 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | 0.006087 | | 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | 0.006740 | | 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | 0.005967 | | 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | -0.007735 | | 1 2 3 2 | 36 12 2 2 | 216 250 | (-) 55743 | -0.004005 | | 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | -0.006608 | | 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | 0.014280 | | 1 2 3 2 | 5 14 1 2 | 142 252 | (-) 56115 | 0.003793 | | 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | -0.007948 | | 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | 0.005573 | | 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.015068 | | 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | 0.008696 | | 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | -0.006558 | | 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | -0.005573 | | 1 2 3 2 | 12 14 2 2 | 192 252 | (-) 56165 | -0.005357 | | 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | 0.005501 | | 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | -0.004828 | | 1 2 3 2 | 26 15 1 2 | 163 253 | (-) 56359 | 0.003832 | | 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | -0.005370 | | 1 2 3 2 | 20 16 2 2 | 200 254 | (+) 56619 | 0.004117 | | 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | 0.008797 | | 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | 0.005844 | | 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | 0.013389 | | 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | -0.006234 | | 1 2 3 2 | 33 18 1 2 | 170 256 | (-) 57035 | -0.003919 | | 1 2 3 2 | 36 18 2 2 | 216 256 | (-) 57081 | -0.004511 | | 1 2 3 2 | 7 19 2 2 | 187 257 | (+) 57275 | 0.004199 | | 1 2 3 2 | 24 21 1 2 | 161 259 | (-) 57695 | 0.006265 | | 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | 0.005273 | | 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | 0.007416 | | 3 3 1 3 | 2 5 2 1 | 25 266 | (-) 59120 | 0.004053 | | 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | 0.005768 | | 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | 0.006234 | | 3 2 2 1 | 21 7 2 3 | 99 53 | (-) 76204 | -0.004170 | | 2 2 3 1 | 23 22 1 3 | 124 68 | (-) 78434 | 0.004702 | | 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | -0.005573 | | 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.008036 | | 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.006492 | | 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | 0.005552 | | 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | -0.005929 | | 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | 0.005110 | | 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | -0.004476 | | 4 1 1 2 | 6 33 4 2 | 39 191 | (-) 96430 | 0.004770 | | 4 1 1 2 | 2 35 4 2 | 35 193 | (+) 96720 | 0.004413 | | 4 1 1 2 | 4 35 4 2 | 37 193 | (-) 96722 | -0.005307 | | 4 1 1 2 | 3 41 5 2 | 47 199 | (-) 97614 | 0.003861 | | 3 1 2 2 | 4 32 2 2 | 82 190 | (-) 96326 | -0.004709 | | 3 1 2 2 | 9 35 2 2 | 87 193 | (-) 96772 | 0.003949 | | 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | -0.005929 | | 2 1 3 2 | 9 31 1 2 | 110 189 | (-) 96207 | 0.003913 | | 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | -0.005223 | | 2 1 3 2 | 7 33 1 2 | 108 191 | (-) 96499 | 0.004720 | | 2 1 3 2 | 8 33 1 2 | 109 191 | (+) 96500 | -0.004782 | | 2 1 3 2 | 10 33 1 2 | 111 191 | (+) 96502 | 0.006146 | | 2 1 3 2 | 14 34 1 2 | 115 192 | (-) 96653 | -0.004761 | | 2 1 3 2 | 8 36 1 2 | 109 194 | (+) 96941 | 0.004752 | | 2 1 3 2 | 10 36 1 2 | 111 194 | (+) 96943 | -0.003917 | | 2 1 3 2 | 12 36 1 2 | 113 194 | (-) 96945 | -0.004101 | | 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | -0.005573 | | 2 1 3 2 | 1 40 2 2 | 125 198 | (-) 97545 | 0.004907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.199129 Printed all double excitations greater than 0.003729 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9064 % Double Excitation Contribution (+/-): 0.2242 % / 0.8694 % ||T1||/||T2|| : 9.5101 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 | | 0.804475 | | 1 3 | 3 2 | 183 | | -0.556498 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.024939 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.030665 | | 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.021003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.198903 Printed all double excitations greater than 0.020915 ******************************************************************************* -------------------------- 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 0.5180162853 14.0959401659 2 0.5216740008 14.1954716694 3 0.5589960531 15.2110563740 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.891484152430962 @@ 4 2 -459.887826436866135 @@ 4 3 -459.850504384569604 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1303 % Double Excitation Contribution : 3.8697 % ||T1||/||T2|| : 4.9841 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 | | 0.689916 | | 3 2 | 1 2 | 79 | | 0.689916 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.058249 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.048783 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.048783 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.058249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.196092 Printed all double excitations greater than 0.039343 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3288 % Double Excitation Contribution : 3.6712 % ||T1||/||T2|| : 5.1224 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 | | 0.690434 | | 3 2 | 1 2 | 79 | | -0.690434 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.046048 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.046048 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.046048 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.046048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.196294 Printed all double excitations greater than 0.038321 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3761 % Double Excitation Contribution : 3.6239 % ||T1||/||T2|| : 5.1570 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 | | 0.688742 | | 3 2 | 2 2 | 80 | | -0.688747 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 71 70 | 15458 | -0.007616 | | 3 2 1 1 | 1 2 4 4 | 70 71 | 15680 | 0.007616 | | 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.009436 | | 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.010859 | | 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.009436 | | 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.010859 | | 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.010090 | | 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | 0.011167 | | 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | 0.015387 | | 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | 0.031456 | | 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | 0.008270 | | 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | 0.015990 | | 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | -0.031456 | | 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | 0.015990 | | 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | 0.010850 | | 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | 0.008665 | | 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | 0.018604 | | 1 2 3 1 | 27 2 1 5 | 164 94 | 20903 | 0.008509 | | 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | -0.019458 | | 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | -0.018604 | | 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | -0.019458 | | 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | 0.031456 | | 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | 0.018604 | | 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | -0.015990 | | 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | 0.019458 | | 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.010090 | | 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | -0.010850 | | 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | -0.011167 | | 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | -0.008665 | | 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | -0.015386 | | 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.031456 | | 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | 0.018604 | | 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | -0.008269 | | 3 1 1 2 | 2 28 5 2 | 94 186 | 41349 | -0.008509 | | 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | 0.015990 | | 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | -0.019458 | | 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.010126 | | 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | -0.015212 | | 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | 0.007677 | | 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | -0.007678 | | 1 1 3 2 | 26 25 1 2 | 163 183 | 40749 | -0.010126 | | 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.010126 | | 1 1 3 2 | 24 27 1 2 | 161 185 | 41193 | -0.010126 | | 1 1 3 2 | 29 27 1 2 | 166 185 | 41198 | -0.015212 | | 1 1 3 2 | 32 27 1 2 | 169 185 | 41201 | 0.007678 | | 1 1 3 2 | 26 30 1 2 | 163 188 | 41864 | -0.015212 | | 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | 0.015212 | | 1 1 3 2 | 26 33 1 2 | 163 191 | 42533 | -0.007677 | | 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | -0.012122 | | 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | 0.009053 | | 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | 0.013823 | | 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | 0.010810 | | 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | -0.007868 | | 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | -0.012122 | | 4 1 1 1 | 3 38 4 4 | 36 167 | 74167 | 0.008182 | | 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | -0.011584 | | 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | -0.013930 | | 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.017921 | | 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.010707 | | 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | -0.008277 | | 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.018029 | | 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.013049 | | 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | 0.019989 | | 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | -0.011897 | | 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | 0.013823 | | 3 1 2 1 | 23 36 1 4 | 78 165 | 73915 | -0.009110 | | 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.031456 | | 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | 0.014791 | | 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.013900 | | 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.018029 | | 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.012267 | | 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | 0.008253 | | 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | 0.008981 | | 3 1 2 1 | 14 5 2 5 | 92 177 | 75693 | 0.008184 | | 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | -0.019989 | | 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | 0.011897 | | 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | -0.013823 | | 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | 0.012122 | | 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | 0.010548 | | 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | 0.009595 | | 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | 0.017306 | | 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | 0.019989 | | 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | -0.009394 | | 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | 0.011897 | | 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.015717 | | 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.009949 | | 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.018029 | | 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | 0.009533 | | 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | 0.007661 | | 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.018029 | | 2 2 3 2 | 10 23 2 2 | 134 261 | 88083 | 0.009110 | | 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | -0.009053 | | 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | 0.013823 | | 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | -0.010810 | | 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | 0.007868 | | 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | -0.012122 | | 4 3 1 3 | 2 2 5 1 | 46 263 | 88289 | -0.008182 | | 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | -0.014791 | | 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.013900 | | 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.018029 | | 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.012267 | | 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | 0.011584 | | 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | 0.013930 | | 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | -0.009533 | | 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | -0.007661 | | 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.018029 | | 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.018029 | | 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.013049 | | 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.015717 | | 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | -0.008253 | | 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | -0.008981 | | 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | -0.010548 | | 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | -0.009595 | | 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.017305 | | 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.019989 | | 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | 0.009394 | | 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | 0.011897 | | 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.009949 | | 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.018029 | | 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.031456 | | 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.017921 | | 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.010707 | | 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | 0.008277 | | 2 3 3 3 | 1 12 1 1 | 102 273 | 89815 | -0.008184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.196343 Printed all double excitations greater than 0.007615 ******************************************************************************* -------------------------- 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 0.5068517646 13.7921381043 2 0.5222293319 14.2105829948 3 0.5344890820 14.5441877664 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.902648673103329 @@ 4 2 -459.887271105861203 @@ 4 3 -459.875011355711138 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0426 % Double Excitation Contribution (+/-): 0.1794 % / 0.7780 % ||T1||/||T2|| : 10.1712 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.698613 | | 3 2 | 1 2 | 79 | | 0.698613 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.021935 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.021935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.199040 Printed all double excitations greater than 0.019569 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8624 % Double Excitation Contribution (+/-): 0.1903 % / 0.9474 % ||T1||/||T2|| : 9.3221 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 | | -0.699496 | | 3 2 | 1 2 | 79 | | 0.699496 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.028046 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.028046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.198859 Printed all double excitations greater than 0.021332 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1920 % Double Excitation Contribution (+/-): 0.1353 % / 0.6727 % ||T1||/||T2|| : 11.0796 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 | | 0.694563 | | 3 2 | 2 2 | 80 | | 0.694563 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | -0.003757 | | 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | 0.003757 | | 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | 0.005208 | | 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005552 | | 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | -0.005208 | | 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005552 | | 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.004320 | | 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | 0.004803 | | 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | 0.003928 | | 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.007854 | | 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.005325 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.004642 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.015830 | | 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.008117 | | 1 2 3 1 | 26 2 1 5 | 163 94 | (-) 20902 | 0.005014 | | 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | -0.005057 | | 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | 0.003895 | | 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | -0.008739 | | 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.009309 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.004642 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.015830 | | 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | 0.003895 | | 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | 0.008739 | | 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.008117 | | 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.009309 | | 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.004320 | | 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | -0.004803 | | 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | -0.003928 | | 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.007854 | | 3 1 1 2 | 2 27 5 2 | 94 185 | (-) 41126 | 0.005014 | | 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | 0.005057 | | 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.005325 | | 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | -0.005540 | | 1 1 3 2 | 35 12 2 1 | 215 127 | (-) 28313 | 0.003668 | | 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.005071 | | 1 1 3 2 | 33 14 2 1 | 213 129 | (-) 28757 | -0.003668 | | 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | 0.003725 | | 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | 0.005289 | | 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | 0.004620 | | 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | 0.003725 | | 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | 0.005289 | | 1 1 3 2 | 29 27 1 2 | 166 185 | (-) 41198 | 0.007848 | | 1 1 3 2 | 32 27 1 2 | 169 185 | (-) 41201 | -0.004137 | | 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.005071 | | 1 1 3 2 | 26 30 1 2 | 163 188 | (+) 41864 | -0.006484 | | 1 1 3 2 | 26 30 1 2 | 163 188 | (-) 41864 | 0.007848 | | 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | -0.005131 | | 1 1 3 2 | 26 33 1 2 | 163 191 | (-) 42533 | 0.004137 | | 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | -0.005540 | | 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | 0.004479 | | 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | 0.006595 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | 0.004808 | | 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | 0.007143 | | 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | 0.005421 | | 4 1 1 1 | 8 38 3 4 | 30 167 | (+) 74161 | 0.003687 | | 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | -0.004020 | | 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | -0.006187 | | 4 1 1 1 | 3 38 4 4 | 36 167 | (-) 74167 | 0.004106 | | 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | -0.003842 | | 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | 0.003912 | | 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | -0.005790 | | 4 1 1 1 | 7 40 4 4 | 40 169 | (+) 74465 | 0.003849 | | 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | -0.007029 | | 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.006542 | | 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.005499 | | 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | -0.004307 | | 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | -0.004646 | | 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | 0.015431 | | 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.005095 | | 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.006447 | | 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.005962 | | 3 1 2 1 | 18 38 2 4 | 96 167 | (-) 74227 | -0.004165 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | -0.003835 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.004344 | | 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | 0.004743 | | 3 1 2 1 | 14 5 2 5 | 92 177 | (-) 75693 | 0.004298 | | 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | 0.005136 | | 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | 0.005356 | | 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | 0.004864 | | 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | 0.008774 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | 0.006089 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.010357 | | 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | -0.004773 | | 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.005985 | | 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | 0.008084 | | 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004439 | | 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.005069 | | 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.009209 | | 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.004771 | | 2 1 3 1 | 19 3 2 5 | 143 175 | (-) 75450 | -0.003820 | | 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | 0.004479 | | 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | 0.006595 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | 0.004808 | | 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | -0.007143 | | 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | 0.005421 | | 4 3 1 3 | 7 2 4 1 | 40 263 | (+) 88283 | 0.003687 | | 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | -0.004020 | | 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | 0.006187 | | 4 3 1 3 | 2 2 5 1 | 46 263 | (-) 88289 | 0.004106 | | 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.005095 | | 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.006447 | | 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.005962 | | 4 3 1 3 | 5 3 1 1 | 5 264 | (-) 88395 | -0.004165 | | 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | -0.003842 | | 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | 0.003912 | | 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | -0.005790 | | 4 3 1 3 | 6 4 5 1 | 50 265 | (+) 88587 | 0.003849 | | 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | -0.007029 | | 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.004771 | | 4 3 1 3 | 8 11 5 1 | 52 272 | (-) 89618 | -0.003820 | | 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | -0.004646 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | -0.005136 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | 0.008084 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | -0.003835 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.004344 | | 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | 0.004743 | | 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | 0.005356 | | 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | 0.004864 | | 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | 0.008774 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | -0.006089 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.010357 | | 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | -0.004773 | | 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.005985 | | 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.005069 | | 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.009209 | | 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | 0.015431 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004439 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.006542 | | 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.005499 | | 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | -0.004307 | | 2 3 3 3 | 1 12 1 1 | 102 273 | (-) 89815 | 0.004298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.199190 Printed all double excitations greater than 0.003596 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 : -460.4095004377149962 Iter. 1: Coupled cluster CC3 energy : -460.4197607324222190 Iter. 2: Coupled cluster CC3 energy : -460.4201264674338745 Iter. 3: Coupled cluster CC3 energy : -460.4202746490625486 Iter. 4: Coupled cluster CC3 energy : -460.4202775195557251 Iter. 5: Coupled cluster CC3 energy : -460.4202737833692254 Iter. 6: Coupled cluster CC3 energy : -460.4202741680581425 Iter. 7: Coupled cluster CC3 energy : -460.4202742401300270 Iter. 8: Coupled cluster CC3 energy : -460.4202742295101984 Iter. 9: Coupled cluster CC3 energy : -460.4202742309279870 CC3 energy converged to within 0.10D-07 is -460.420274230928 Final 2-norm of the CC vector function: 1.60925124D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0382895696 Total RSTAR energy: -460.4095004377 Total CC3 energy: -460.4202742309 +--------------------------------------------+ ! 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= 0.564146 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5157630760 14.0346272216 2 0.5290733776 14.3968189532 3 0.5616399561 15.2830006327 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.904511154954776 @@ 1 2 -459.891200853324165 @@ 1 3 -459.858634274844349 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1469 % Double Excitation Contribution : 3.8531 % ||T1||/||T2|| : 4.9953 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 | | -0.689972 | | 3 3 | 1 2 | 285 | | 0.689972 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.060389 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.060389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.196109 Printed all double excitations greater than 0.039259 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0129 % Double Excitation Contribution : 5.9871 % ||T1||/||T2|| : 3.9627 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 | | 0.910154 | | 1 1 | 4 5 | 176 | | 0.195560 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.056448 | | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.063146 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.063146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9369 Printed all single excitations greater than 0.193921 Printed all double excitations greater than 0.048937 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6748 % Double Excitation Contribution : 5.3252 % ||T1||/||T2|| : 4.2165 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 174 | | -0.286098 | | 2 2 | 1 2 | 239 | | 0.642777 | | 3 3 | 1 2 | 285 | | 0.642777 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.057752 | | 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | -0.087913 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.057752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.194602 Printed all double excitations greater than 0.046153 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= 0.561640 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.515764 14.034659 2 0.529074 14.396836 3 0.561640 15.283006 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.858634083620188 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1469 % Double Excitation Contribution : 3.8531 % ||T1||/||T2|| : 4.9953 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 | | -0.689972 | | 3 3 | 1 2 | 285 | | 0.689972 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.060389 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.060389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.196109 Printed all double excitations greater than 0.039259 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0129 % Double Excitation Contribution : 5.9871 % ||T1||/||T2|| : 3.9627 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 | | 0.910153 | | 1 1 | 4 5 | 176 | | 0.195560 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.056448 | | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.063146 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.063146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9369 Printed all single excitations greater than 0.193921 Printed all double excitations greater than 0.048937 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6748 % Double Excitation Contribution : 5.3252 % ||T1||/||T2|| : 4.2165 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 174 | | -0.286099 | | 2 2 | 1 2 | 239 | | 0.642775 | | 3 3 | 1 2 | 285 | | 0.642775 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.057752 | | 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | -0.087913 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.057752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.194602 Printed all double excitations greater than 0.046153 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= 0.529074 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.515807 14.035833 2 0.529115 14.397964 Converged root to diff. -0.000041 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.891158790015027 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1546 % Double Excitation Contribution : 3.8454 % ||T1||/||T2|| : 5.0005 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 | | -0.690000 | | 3 3 | 1 2 | 285 | | 0.690000 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.060297 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.060297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.196117 Printed all double excitations greater than 0.039219 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0313 % Double Excitation Contribution : 5.9687 % ||T1||/||T2|| : 3.9691 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 | | 0.910261 | | 1 1 | 4 5 | 176 | | 0.195565 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.056344 | | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.062938 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.062938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9370 Printed all single excitations greater than 0.193939 Printed all double excitations greater than 0.048862 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.515807 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.515823 14.036267 Converged root to diff. -0.000016 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.904450884185223 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1584 % Double Excitation Contribution : 3.8416 % ||T1||/||T2|| : 5.0031 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 | | -0.690014 | | 3 3 | 1 2 | 285 | | 0.690014 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.060249 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.060249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.196121 Printed all double excitations greater than 0.039200 -------------------------- 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= 0.506852 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4850169384 13.1979822604 2 0.4941632148 13.4468651001 3 0.5051536412 13.7459298148 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.935257292482845 @@ 1 2 -459.926111016138861 @@ 1 3 -459.915120589764513 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1006 % Double Excitation Contribution (+/-): 0.3312 % / 0.5682 % ||T1||/||T2|| : 10.4971 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 | | 0.308824 | | 2 2 | 1 2 | 239 | | 0.627255 | | 3 3 | 1 2 | 285 | | 0.627255 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.035401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9400 Printed all single excitations greater than 0.199099 Printed all double excitations greater than 0.018967 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8607 % Double Excitation Contribution (+/-): 0.3054 % / 0.8338 % ||T1||/||T2|| : 9.3153 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 | | 0.450802 | | 1 1 | 3 5 | 175 | | 0.293579 | | 1 1 | 4 5 | 176 | | 0.244777 | | 2 2 | 1 2 | 239 | | -0.275116 | | 2 2 | 2 2 | 240 | | -0.465227 | | 3 3 | 1 2 | 285 | | -0.275116 | | 3 3 | 2 2 | 286 | | -0.465227 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.006179 | | 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.006048 | | 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | 0.011152 | | 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | 0.007587 | | 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | 0.007518 | | 1 1 1 1 | 9 1 5 4 | 181 130 | (+) 16420 | -0.005082 | | 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | -0.005379 | | 1 1 1 1 | 3 3 5 4 | 175 132 | (-) 15357 | 0.004619 | | 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | 0.006262 | | 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | -0.005211 | | 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | -0.005344 | | 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | 0.008741 | | 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | 0.006888 | | 1 1 1 1 | 7 1 5 5 | 179 173 | (-) 16104 | 0.005250 | | 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | -0.005723 | | 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | 0.005348 | | 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | -0.004753 | | 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | -0.013871 | | 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | 0.004436 | | 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | -0.007632 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | -0.005239 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.008537 | | 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | 0.004992 | | 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.011456 | | 2 1 2 1 | 2 9 2 4 | 240 138 | (-) 28818 | 0.004424 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.013674 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.011619 | | 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.007828 | | 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.006179 | | 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.006051 | | 2 1 2 1 | 1 2 2 5 | 239 174 | (-) 28615 | -0.007414 | | 2 1 2 1 | 2 2 2 5 | 240 174 | (+) 28854 | 0.004376 | | 2 1 2 1 | 3 2 2 5 | 241 174 | (+) 29094 | -0.004309 | | 2 1 2 1 | 1 3 2 5 | 239 175 | (+) 28616 | -0.007899 | | 2 1 2 1 | 2 3 2 5 | 240 175 | (+) 28855 | -0.006951 | | 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | -0.006574 | | 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | 0.005351 | | 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | -0.004378 | | 2 1 2 1 | 3 4 2 5 | 241 176 | (+) 29096 | -0.004341 | | 2 1 2 1 | 3 4 2 5 | 241 176 | (-) 29096 | 0.006388 | | 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | 0.007226 | | 2 1 2 1 | 2 7 2 5 | 240 179 | (+) 28859 | -0.004697 | | 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | -0.004753 | | 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | -0.013871 | | 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | 0.004436 | | 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | -0.007632 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | -0.005239 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.008537 | | 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | 0.004992 | | 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.011456 | | 3 1 3 1 | 2 9 2 4 | 286 138 | (-) 40893 | 0.004424 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.013674 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.011619 | | 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.007828 | | 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.006179 | | 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.006051 | | 3 1 3 1 | 1 2 2 5 | 285 174 | (-) 40644 | -0.007414 | | 3 1 3 1 | 2 2 2 5 | 286 174 | (+) 40929 | 0.004376 | | 3 1 3 1 | 3 2 2 5 | 287 174 | (+) 41215 | -0.004309 | | 3 1 3 1 | 1 3 2 5 | 285 175 | (+) 40645 | -0.007899 | | 3 1 3 1 | 2 3 2 5 | 286 175 | (+) 40930 | -0.006951 | | 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | -0.006574 | | 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | 0.005351 | | 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | -0.004378 | | 3 1 3 1 | 3 4 2 5 | 287 176 | (+) 41217 | -0.004341 | | 3 1 3 1 | 3 4 2 5 | 287 176 | (-) 41217 | 0.006388 | | 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | 0.007226 | | 3 1 3 1 | 2 7 2 5 | 286 179 | (+) 40934 | -0.004697 | | 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | -0.010383 | | 2 2 2 2 | 4 1 2 2 | 242 239 | (-) 29400 | -0.005242 | | 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | -0.004592 | | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.015356 | | 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | 0.005618 | | 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | -0.006657 | | 3 2 3 2 | 4 1 2 2 | 288 239 | (-) 41567 | -0.004324 | | 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | 0.005618 | | 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | 0.006657 | | 3 2 3 2 | 2 2 2 2 | 286 240 | (+) 40995 | 0.005241 | | 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | 0.005849 | | 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | 0.005849 | | 3 2 3 2 | 1 4 2 2 | 285 242 | (-) 40712 | 0.004324 | | 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | -0.010383 | | 3 3 3 3 | 4 1 2 2 | 288 285 | (-) 41613 | -0.005242 | | 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | -0.004592 | | 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | 0.005083 | | 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | -0.004867 | | 1 2 2 1 | 5 1 2 4 | 163 70 | (-) 60551 | 0.005052 | | 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | 0.004447 | | 1 2 2 1 | 2 2 2 4 | 160 71 | (-) 60069 | 0.005564 | | 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | 0.005749 | | 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | 0.010992 | | 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | 0.005206 | | 1 2 2 1 | 2 1 2 5 | 160 93 | (-) 60091 | 0.004447 | | 1 2 2 1 | 3 1 2 5 | 161 93 | (-) 60251 | 0.004613 | | 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | 0.007564 | | 1 2 2 1 | 1 2 2 5 | 159 94 | (-) 59933 | 0.008654 | | 1 2 2 1 | 2 2 2 5 | 160 94 | (-) 60092 | 0.005444 | | 1 2 2 1 | 5 2 2 5 | 163 94 | (-) 60575 | 0.004764 | | 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | -0.006025 | | 4 2 3 1 | 1 1 2 4 | 213 70 | (-) 69926 | -0.005052 | | 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | -0.010992 | | 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | 0.005206 | | 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | -0.007564 | | 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | -0.004764 | | 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | -0.006025 | | 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | -0.011305 | | 1 1 2 2 | 5 4 2 2 | 163 162 | (-) 60643 | -0.005437 | | 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | 0.011305 | | 4 1 3 2 | 1 4 2 2 | 213 162 | (-) 70018 | 0.005437 | | 4 1 3 2 | 3 5 2 2 | 215 163 | (+) 70446 | 0.008277 | | 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | -0.008277 | | 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | 0.005083 | | 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | -0.004867 | | 4 3 2 1 | 1 1 2 4 | 127 70 | (-) 80325 | -0.005052 | | 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | -0.010992 | | 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | 0.005206 | | 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | -0.007564 | | 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | -0.004764 | | 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | -0.006025 | | 1 3 3 1 | 5 1 2 4 | 185 70 | (-) 89344 | -0.005052 | | 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | 0.004447 | | 1 3 3 1 | 2 2 2 4 | 182 71 | (-) 88796 | 0.005564 | | 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | 0.005749 | | 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | -0.010992 | | 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | -0.005206 | | 1 3 3 1 | 2 1 2 5 | 182 93 | (-) 88818 | 0.004447 | | 1 3 3 1 | 3 1 2 5 | 183 93 | (-) 89000 | 0.004613 | | 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | -0.007564 | | 1 3 3 1 | 1 2 2 5 | 181 94 | (-) 88638 | 0.008654 | | 1 3 3 1 | 2 2 2 5 | 182 94 | (-) 88819 | 0.005444 | | 1 3 3 1 | 5 2 2 5 | 185 94 | (-) 89368 | -0.004764 | | 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | 0.006025 | | 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | -0.011305 | | 1 4 3 2 | 4 1 2 2 | 184 127 | (-) 89217 | -0.005437 | | 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | 0.011305 | | 1 1 3 3 | 5 4 2 2 | 185 184 | (-) 89458 | 0.005437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.198857 Printed all double excitations greater than 0.004269 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8356 % Double Excitation Contribution (+/-): 0.2175 % / 0.9469 % ||T1||/||T2|| : 9.2132 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 | | 0.697929 | | 3 3 | 1 2 | 285 | | -0.697929 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.047069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.198832 Printed all double excitations greater than 0.021581 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= 0.505154 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.485016 13.197970 2 0.494163 13.446852 3 0.505153 13.745916 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.915121100377917 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1006 % Double Excitation Contribution (+/-): 0.3312 % / 0.5682 % ||T1||/||T2|| : 10.4971 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 | | 0.308827 | | 2 2 | 1 2 | 239 | | 0.627254 | | 3 3 | 1 2 | 285 | | 0.627254 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.035401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9400 Printed all single excitations greater than 0.199099 Printed all double excitations greater than 0.018967 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8607 % Double Excitation Contribution (+/-): 0.3054 % / 0.8338 % ||T1||/||T2|| : 9.3153 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 | | 0.450798 | | 1 1 | 3 5 | 175 | | 0.293579 | | 1 1 | 4 5 | 176 | | 0.244776 | | 2 2 | 1 2 | 239 | | -0.275124 | | 2 2 | 2 2 | 240 | | -0.465226 | | 3 3 | 1 2 | 285 | | -0.275124 | | 3 3 | 2 2 | 286 | | -0.465226 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.006179 | | 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.006048 | | 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | 0.011152 | | 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | 0.007587 | | 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | 0.007518 | | 1 1 1 1 | 9 1 5 4 | 181 130 | (+) 16420 | -0.005082 | | 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | -0.005379 | | 1 1 1 1 | 3 3 5 4 | 175 132 | (-) 15357 | 0.004619 | | 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | 0.006262 | | 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | -0.005211 | | 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | -0.005344 | | 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | 0.008741 | | 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | 0.006888 | | 1 1 1 1 | 7 1 5 5 | 179 173 | (-) 16104 | 0.005250 | | 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | -0.005723 | | 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | 0.005348 | | 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | -0.004753 | | 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | -0.013871 | | 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | 0.004436 | | 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | -0.007632 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | -0.005239 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.008537 | | 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | 0.004992 | | 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.011456 | | 2 1 2 1 | 2 9 2 4 | 240 138 | (-) 28818 | 0.004424 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.013674 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.011619 | | 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.007828 | | 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.006179 | | 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.006051 | | 2 1 2 1 | 1 2 2 5 | 239 174 | (-) 28615 | -0.007414 | | 2 1 2 1 | 2 2 2 5 | 240 174 | (+) 28854 | 0.004376 | | 2 1 2 1 | 3 2 2 5 | 241 174 | (+) 29094 | -0.004309 | | 2 1 2 1 | 1 3 2 5 | 239 175 | (+) 28616 | -0.007899 | | 2 1 2 1 | 2 3 2 5 | 240 175 | (+) 28855 | -0.006951 | | 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | -0.006573 | | 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | 0.005351 | | 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | -0.004378 | | 2 1 2 1 | 3 4 2 5 | 241 176 | (+) 29096 | -0.004341 | | 2 1 2 1 | 3 4 2 5 | 241 176 | (-) 29096 | 0.006388 | | 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | 0.007226 | | 2 1 2 1 | 2 7 2 5 | 240 179 | (+) 28859 | -0.004697 | | 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | -0.004753 | | 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | -0.013871 | | 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | 0.004436 | | 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | -0.007632 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | -0.005239 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.008537 | | 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | 0.004992 | | 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.011456 | | 3 1 3 1 | 2 9 2 4 | 286 138 | (-) 40893 | 0.004424 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.013674 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.011619 | | 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.007828 | | 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.006179 | | 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.006051 | | 3 1 3 1 | 1 2 2 5 | 285 174 | (-) 40644 | -0.007414 | | 3 1 3 1 | 2 2 2 5 | 286 174 | (+) 40929 | 0.004376 | | 3 1 3 1 | 3 2 2 5 | 287 174 | (+) 41215 | -0.004309 | | 3 1 3 1 | 1 3 2 5 | 285 175 | (+) 40645 | -0.007899 | | 3 1 3 1 | 2 3 2 5 | 286 175 | (+) 40930 | -0.006951 | | 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | -0.006573 | | 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | 0.005351 | | 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | -0.004378 | | 3 1 3 1 | 3 4 2 5 | 287 176 | (+) 41217 | -0.004341 | | 3 1 3 1 | 3 4 2 5 | 287 176 | (-) 41217 | 0.006388 | | 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | 0.007226 | | 3 1 3 1 | 2 7 2 5 | 286 179 | (+) 40934 | -0.004697 | | 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | -0.010383 | | 2 2 2 2 | 4 1 2 2 | 242 239 | (-) 29400 | -0.005242 | | 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | -0.004592 | | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.015357 | | 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | 0.005618 | | 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | -0.006657 | | 3 2 3 2 | 4 1 2 2 | 288 239 | (-) 41567 | -0.004325 | | 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | 0.005618 | | 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | 0.006657 | | 3 2 3 2 | 2 2 2 2 | 286 240 | (+) 40995 | 0.005241 | | 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | 0.005849 | | 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | 0.005849 | | 3 2 3 2 | 1 4 2 2 | 285 242 | (-) 40712 | 0.004325 | | 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | -0.010383 | | 3 3 3 3 | 4 1 2 2 | 288 285 | (-) 41613 | -0.005242 | | 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | -0.004592 | | 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | 0.005083 | | 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | -0.004867 | | 1 2 2 1 | 5 1 2 4 | 163 70 | (-) 60551 | 0.005052 | | 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | 0.004447 | | 1 2 2 1 | 2 2 2 4 | 160 71 | (-) 60069 | 0.005564 | | 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | 0.005749 | | 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | 0.010992 | | 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | 0.005206 | | 1 2 2 1 | 2 1 2 5 | 160 93 | (-) 60091 | 0.004447 | | 1 2 2 1 | 3 1 2 5 | 161 93 | (-) 60251 | 0.004613 | | 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | 0.007564 | | 1 2 2 1 | 1 2 2 5 | 159 94 | (-) 59933 | 0.008654 | | 1 2 2 1 | 2 2 2 5 | 160 94 | (-) 60092 | 0.005444 | | 1 2 2 1 | 5 2 2 5 | 163 94 | (-) 60575 | 0.004764 | | 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | -0.006025 | | 4 2 3 1 | 1 1 2 4 | 213 70 | (-) 69926 | -0.005052 | | 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | -0.010992 | | 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | 0.005206 | | 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | -0.007564 | | 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | -0.004764 | | 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | -0.006025 | | 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | -0.011305 | | 1 1 2 2 | 5 4 2 2 | 163 162 | (-) 60643 | -0.005437 | | 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | 0.011305 | | 4 1 3 2 | 1 4 2 2 | 213 162 | (-) 70018 | 0.005437 | | 4 1 3 2 | 3 5 2 2 | 215 163 | (+) 70446 | 0.008277 | | 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | -0.008277 | | 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | 0.005083 | | 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | -0.004867 | | 4 3 2 1 | 1 1 2 4 | 127 70 | (-) 80325 | -0.005052 | | 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | -0.010992 | | 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | 0.005206 | | 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | -0.007564 | | 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | -0.004764 | | 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | -0.006025 | | 1 3 3 1 | 5 1 2 4 | 185 70 | (-) 89344 | -0.005052 | | 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | 0.004447 | | 1 3 3 1 | 2 2 2 4 | 182 71 | (-) 88796 | 0.005564 | | 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | 0.005749 | | 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | -0.010992 | | 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | -0.005206 | | 1 3 3 1 | 2 1 2 5 | 182 93 | (-) 88818 | 0.004447 | | 1 3 3 1 | 3 1 2 5 | 183 93 | (-) 89000 | 0.004613 | | 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | -0.007564 | | 1 3 3 1 | 1 2 2 5 | 181 94 | (-) 88638 | 0.008654 | | 1 3 3 1 | 2 2 2 5 | 182 94 | (-) 88819 | 0.005444 | | 1 3 3 1 | 5 2 2 5 | 185 94 | (-) 89368 | -0.004764 | | 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | 0.006025 | | 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | -0.011305 | | 1 4 3 2 | 4 1 2 2 | 184 127 | (-) 89217 | -0.005437 | | 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | 0.011305 | | 1 1 3 3 | 5 4 2 2 | 185 184 | (-) 89458 | 0.005437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.198857 Printed all double excitations greater than 0.004269 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8356 % Double Excitation Contribution (+/-): 0.2175 % / 0.9469 % ||T1||/||T2|| : 9.2132 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 | | 0.697929 | | 3 3 | 1 2 | 285 | | -0.697929 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.047069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.198832 Printed all double excitations greater than 0.021581 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= 0.494163 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.485013 13.197888 2 0.494160 13.446771 Converged root to diff. 0.000003 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.926114463118381 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1006 % Double Excitation Contribution (+/-): 0.3312 % / 0.5682 % ||T1||/||T2|| : 10.4970 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 | | 0.308844 | | 2 2 | 1 2 | 239 | | 0.627243 | | 3 3 | 1 2 | 285 | | 0.627243 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.035401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9399 Printed all single excitations greater than 0.199099 Printed all double excitations greater than 0.018967 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8607 % Double Excitation Contribution (+/-): 0.3054 % / 0.8338 % ||T1||/||T2|| : 9.3154 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 | | 0.450775 | | 1 1 | 3 5 | 175 | | 0.293574 | | 1 1 | 4 5 | 176 | | 0.244766 | | 2 2 | 1 2 | 239 | | -0.275171 | | 2 2 | 2 2 | 240 | | -0.465216 | | 3 3 | 1 2 | 285 | | -0.275171 | | 3 3 | 2 2 | 286 | | -0.465216 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.006179 | | 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.006047 | | 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | 0.011151 | | 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | 0.007586 | | 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | 0.007518 | | 1 1 1 1 | 9 1 5 4 | 181 130 | (+) 16420 | -0.005082 | | 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | -0.005379 | | 1 1 1 1 | 3 3 5 4 | 175 132 | (-) 15357 | 0.004619 | | 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | 0.006262 | | 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | -0.005210 | | 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | -0.005343 | | 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | 0.008740 | | 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | 0.006888 | | 1 1 1 1 | 7 1 5 5 | 179 173 | (-) 16104 | 0.005250 | | 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | -0.005723 | | 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | 0.005347 | | 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | -0.004753 | | 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | -0.013871 | | 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | 0.004436 | | 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | -0.007632 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | -0.005239 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.008536 | | 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | 0.004992 | | 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.011456 | | 2 1 2 1 | 2 9 2 4 | 240 138 | (-) 28818 | 0.004424 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.013673 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.011618 | | 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.007827 | | 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.006178 | | 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.006050 | | 2 1 2 1 | 1 2 2 5 | 239 174 | (-) 28615 | -0.007414 | | 2 1 2 1 | 2 2 2 5 | 240 174 | (+) 28854 | 0.004375 | | 2 1 2 1 | 3 2 2 5 | 241 174 | (+) 29094 | -0.004309 | | 2 1 2 1 | 1 3 2 5 | 239 175 | (+) 28616 | -0.007900 | | 2 1 2 1 | 2 3 2 5 | 240 175 | (+) 28855 | -0.006951 | | 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | -0.006573 | | 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | 0.005351 | | 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | -0.004378 | | 2 1 2 1 | 3 4 2 5 | 241 176 | (+) 29096 | -0.004341 | | 2 1 2 1 | 3 4 2 5 | 241 176 | (-) 29096 | 0.006388 | | 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | 0.007226 | | 2 1 2 1 | 2 7 2 5 | 240 179 | (+) 28859 | -0.004697 | | 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | -0.004753 | | 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | -0.013871 | | 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | 0.004436 | | 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | -0.007632 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | -0.005239 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.008536 | | 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | 0.004992 | | 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.011456 | | 3 1 3 1 | 2 9 2 4 | 286 138 | (-) 40893 | 0.004424 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.013673 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.011618 | | 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.007827 | | 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.006178 | | 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.006050 | | 3 1 3 1 | 1 2 2 5 | 285 174 | (-) 40644 | -0.007414 | | 3 1 3 1 | 2 2 2 5 | 286 174 | (+) 40929 | 0.004375 | | 3 1 3 1 | 3 2 2 5 | 287 174 | (+) 41215 | -0.004309 | | 3 1 3 1 | 1 3 2 5 | 285 175 | (+) 40645 | -0.007900 | | 3 1 3 1 | 2 3 2 5 | 286 175 | (+) 40930 | -0.006951 | | 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | -0.006573 | | 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | 0.005351 | | 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | -0.004378 | | 3 1 3 1 | 3 4 2 5 | 287 176 | (+) 41217 | -0.004341 | | 3 1 3 1 | 3 4 2 5 | 287 176 | (-) 41217 | 0.006388 | | 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | 0.007226 | | 3 1 3 1 | 2 7 2 5 | 286 179 | (+) 40934 | -0.004697 | | 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | -0.010383 | | 2 2 2 2 | 4 1 2 2 | 242 239 | (-) 29400 | -0.005243 | | 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | -0.004592 | | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.015359 | | 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | 0.005618 | | 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | -0.006657 | | 3 2 3 2 | 4 1 2 2 | 288 239 | (-) 41567 | -0.004325 | | 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | 0.005618 | | 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | 0.006657 | | 3 2 3 2 | 2 2 2 2 | 286 240 | (+) 40995 | 0.005241 | | 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | 0.005849 | | 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | 0.005849 | | 3 2 3 2 | 1 4 2 2 | 285 242 | (-) 40712 | 0.004325 | | 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | -0.010383 | | 3 3 3 3 | 4 1 2 2 | 288 285 | (-) 41613 | -0.005243 | | 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | -0.004592 | | 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | 0.005083 | | 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | -0.004867 | | 1 2 2 1 | 5 1 2 4 | 163 70 | (-) 60551 | 0.005053 | | 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | 0.004447 | | 1 2 2 1 | 2 2 2 4 | 160 71 | (-) 60069 | 0.005564 | | 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | 0.005748 | | 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | 0.010992 | | 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | 0.005206 | | 1 2 2 1 | 2 1 2 5 | 160 93 | (-) 60091 | 0.004447 | | 1 2 2 1 | 3 1 2 5 | 161 93 | (-) 60251 | 0.004612 | | 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | 0.007564 | | 1 2 2 1 | 1 2 2 5 | 159 94 | (-) 59933 | 0.008654 | | 1 2 2 1 | 2 2 2 5 | 160 94 | (-) 60092 | 0.005444 | | 1 2 2 1 | 5 2 2 5 | 163 94 | (-) 60575 | 0.004764 | | 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | -0.006025 | | 4 2 3 1 | 1 1 2 4 | 213 70 | (-) 69926 | -0.005053 | | 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | -0.010992 | | 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | 0.005206 | | 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | -0.007564 | | 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | -0.004764 | | 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | -0.006025 | | 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | -0.011305 | | 1 1 2 2 | 5 4 2 2 | 163 162 | (-) 60643 | -0.005437 | | 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | 0.011305 | | 4 1 3 2 | 1 4 2 2 | 213 162 | (-) 70018 | 0.005437 | | 4 1 3 2 | 3 5 2 2 | 215 163 | (+) 70446 | 0.008277 | | 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | -0.008277 | | 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | 0.005083 | | 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | -0.004867 | | 4 3 2 1 | 1 1 2 4 | 127 70 | (-) 80325 | -0.005053 | | 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | -0.010992 | | 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | 0.005206 | | 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | -0.007564 | | 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | -0.004764 | | 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | -0.006025 | | 1 3 3 1 | 5 1 2 4 | 185 70 | (-) 89344 | -0.005053 | | 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | 0.004447 | | 1 3 3 1 | 2 2 2 4 | 182 71 | (-) 88796 | 0.005564 | | 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | 0.005748 | | 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | -0.010992 | | 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | -0.005206 | | 1 3 3 1 | 2 1 2 5 | 182 93 | (-) 88818 | 0.004447 | | 1 3 3 1 | 3 1 2 5 | 183 93 | (-) 89000 | 0.004612 | | 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | -0.007564 | | 1 3 3 1 | 1 2 2 5 | 181 94 | (-) 88638 | 0.008654 | | 1 3 3 1 | 2 2 2 5 | 182 94 | (-) 88819 | 0.005444 | | 1 3 3 1 | 5 2 2 5 | 185 94 | (-) 89368 | -0.004764 | | 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | 0.006025 | | 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | -0.011305 | | 1 4 3 2 | 4 1 2 2 | 184 127 | (-) 89217 | -0.005437 | | 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | 0.011305 | | 1 1 3 3 | 5 4 2 2 | 185 184 | (-) 89458 | 0.005437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.198857 Printed all double excitations greater than 0.004269 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.485013 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.485011 13.197822 Converged root to diff. 0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.935263179947412 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1006 % Double Excitation Contribution (+/-): 0.3312 % / 0.5682 % ||T1||/||T2|| : 10.4970 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 | | 0.308844 | | 2 2 | 1 2 | 239 | | 0.627243 | | 3 3 | 1 2 | 285 | | 0.627243 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.035401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9399 Printed all single excitations greater than 0.199099 Printed all double excitations greater than 0.018967 ******************************************************************************* -------------------------- 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= 0.485585 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3595115188 9.7828060653 2 0.4333470267 11.7919724402 3 0.4829308647 13.1412173050 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.060762712153291 @@ 2 2 -459.986927204210701 @@ 2 3 -459.937343366271193 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3476 % Double Excitation Contribution : 4.6524 % ||T1||/||T2|| : 4.5270 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 | | 0.940881 | | 1 2 | 4 2 | 162 | | 0.213517 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.084348 | | 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.064891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.195292 Printed all double excitations greater than 0.043139 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7218 % Double Excitation Contribution : 4.2782 % ||T1||/||T2|| : 4.7302 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 | | 0.603023 | | 1 2 | 3 2 | 161 | | 0.703939 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.053173 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.044037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9295 Printed all single excitations greater than 0.195675 Printed all double excitations greater than 0.041367 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2219 % Double Excitation Contribution : 4.7781 % ||T1||/||T2|| : 4.4642 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 | | 0.740058 | | 1 2 | 3 2 | 161 | | -0.617371 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | -0.055734 | | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.061141 | | 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | -0.051618 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.067859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.195163 Printed all double excitations greater than 0.043718 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= 0.482931 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.359513 9.782834 2 0.433349 11.792037 3 0.482932 13.141259 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.937341821272867 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3476 % Double Excitation Contribution : 4.6524 % ||T1||/||T2|| : 4.5270 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 | | 0.940882 | | 1 2 | 4 2 | 162 | | 0.213515 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.084348 | | 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.064891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.195292 Printed all double excitations greater than 0.043139 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7218 % Double Excitation Contribution : 4.2782 % ||T1||/||T2|| : 4.7302 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 | | 0.603029 | | 1 2 | 3 2 | 161 | | 0.703936 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.053173 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.044038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9295 Printed all single excitations greater than 0.195675 Printed all double excitations greater than 0.041367 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2219 % Double Excitation Contribution : 4.7781 % ||T1||/||T2|| : 4.4642 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 | | 0.740051 | | 1 2 | 3 2 | 161 | | -0.617379 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | -0.055734 | | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.061142 | | 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | -0.051618 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.067858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.195163 Printed all double excitations greater than 0.043718 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= 0.433349 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.359569 9.784373 2 0.433411 11.793715 Converged root to diff. -0.000062 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.986863162578118 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3665 % Double Excitation Contribution : 4.6335 % ||T1||/||T2|| : 4.5367 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 | | 0.940999 | | 1 2 | 4 2 | 162 | | 0.213471 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.084059 | | 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.064591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.195312 Printed all double excitations greater than 0.043051 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7326 % Double Excitation Contribution : 4.2674 % ||T1||/||T2|| : 4.7364 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 | | 0.603089 | | 1 2 | 3 2 | 161 | | 0.703972 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.053049 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.043919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9295 Printed all single excitations greater than 0.195686 Printed all double excitations greater than 0.041315 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.359569 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.359649 9.786556 Converged root to diff. -0.000080 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -460.060624900370044 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3917 % Double Excitation Contribution : 4.6083 % ||T1||/||T2|| : 4.5497 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 | | 0.941145 | | 1 2 | 4 2 | 162 | | 0.213443 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.083677 | | 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.064191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.195337 Printed all double excitations greater than 0.042934 ******************************************************************************* -------------------------- 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= 0.477529 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3461635283 9.4195887681 2 0.4013461068 10.9211831126 3 0.4754363836 12.9372821022 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.074110702624409 @@ 2 2 -460.018928124153319 @@ 2 3 -459.944837847304484 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6875 % Double Excitation Contribution (+/-): 0.2902 % / 1.0222 % ||T1||/||T2|| : 8.6714 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 | | 0.911779 | | 1 2 | 2 2 | 160 | | 0.225290 | | 1 2 | 4 2 | 162 | | 0.284482 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.036413 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | -0.024576 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.030784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198683 Printed all double excitations greater than 0.022913 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9769 % Double Excitation Contribution (+/-): 0.2022 % / 0.8209 % ||T1||/||T2|| : 9.8357 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 | | -0.289175 | | 1 2 | 2 2 | 160 | | 0.505144 | | 1 2 | 3 2 | 161 | | 0.755627 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.005480 | | 2 1 1 1 | 23 1 1 4 | 23 130 | (-) 28790 | -0.004515 | | 2 1 1 1 | 1 1 2 4 | 24 130 | (-) 28791 | -0.005124 | | 2 1 1 1 | 2 1 2 4 | 25 130 | (-) 28792 | 0.004964 | | 2 1 1 1 | 6 1 2 4 | 29 130 | (-) 28796 | -0.005023 | | 2 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004297 | | 1 1 2 1 | 15 10 1 3 | 130 96 | (-) 21315 | -0.004220 | | 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | -0.007691 | | 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | -0.005269 | | 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | -0.011059 | | 1 1 2 1 | 23 43 2 3 | 181 129 | (-) 28725 | -0.005482 | | 1 1 2 1 | 24 43 2 3 | 182 129 | (-) 28726 | -0.008026 | | 1 1 2 1 | 9 4 2 4 | 167 133 | (-) 29603 | 0.004558 | | 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | 0.006687 | | 2 2 1 2 | 2 4 2 1 | 25 219 | (-) 48639 | -0.005673 | | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.004611 | | 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | 0.008309 | | 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.006291 | | 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | 0.007419 | | 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | 0.006559 | | 2 2 1 2 | 18 5 5 1 | 110 220 | (-) 48947 | 0.004050 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.008082 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.012144 | | 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | -0.005957 | | 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | 0.009935 | | 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | -0.009855 | | 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | 0.007061 | | 2 2 1 2 | 14 7 1 1 | 14 222 | (-) 49297 | 0.005281 | | 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | 0.008255 | | 2 2 1 2 | 16 7 1 1 | 16 222 | (-) 49299 | -0.004708 | | 2 2 1 2 | 21 7 1 1 | 21 222 | (-) 49304 | -0.004553 | | 2 2 1 2 | 22 7 1 1 | 22 222 | (-) 49305 | 0.006073 | | 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.017069 | | 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | 0.009394 | | 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | -0.006951 | | 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | -0.005750 | | 2 2 1 2 | 13 7 4 1 | 82 222 | (-) 49365 | -0.005518 | | 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | 0.006305 | | 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | -0.005461 | | 2 2 1 2 | 7 8 5 1 | 99 223 | (-) 49605 | 0.004132 | | 2 2 1 2 | 23 10 1 1 | 23 225 | (-) 49975 | 0.004328 | | 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | -0.006738 | | 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | 0.005500 | | 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | 0.005356 | | 2 2 1 2 | 14 11 5 1 | 106 226 | (-) 50281 | -0.004884 | | 2 2 1 2 | 5 14 3 1 | 51 229 | (-) 50895 | 0.006642 | | 2 2 1 2 | 5 14 5 1 | 97 229 | (+) 50941 | -0.006679 | | 2 2 1 2 | 5 14 5 1 | 97 229 | (-) 50941 | 0.007666 | | 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | -0.005491 | | 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | -0.007665 | | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.012911 | | 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | -0.006333 | | 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | 0.006270 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.009824 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.014562 | | 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | 0.006222 | | 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | -0.007988 | | 1 2 2 2 | 22 4 2 1 | 180 219 | (+) 48794 | -0.005129 | | 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | 0.006555 | | 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | -0.008899 | | 1 2 2 2 | 37 5 1 1 | 152 220 | (-) 48989 | -0.004534 | | 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | -0.007208 | | 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | 0.010040 | | 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | 0.009914 | | 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | 0.006263 | | 1 2 2 2 | 40 6 2 1 | 198 221 | (-) 49258 | -0.006011 | | 1 2 2 2 | 41 6 2 1 | 199 221 | (-) 49259 | 0.004378 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | -0.006713 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | 0.016715 | | 1 2 2 2 | 9 7 1 1 | 124 222 | (+) 49407 | -0.004952 | | 1 2 2 2 | 9 7 1 1 | 124 222 | (-) 49407 | 0.004140 | | 1 2 2 2 | 10 7 1 1 | 125 222 | (+) 49408 | 0.004251 | | 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | -0.008563 | | 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | 0.005750 | | 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | 0.005627 | | 1 2 2 2 | 21 9 1 1 | 136 224 | (+) 49865 | -0.004413 | | 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | -0.009532 | | 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | -0.006247 | | 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | -0.014346 | | 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | -0.006669 | | 1 2 2 2 | 21 9 2 1 | 179 224 | (-) 49908 | -0.005491 | | 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | -0.009249 | | 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | 0.004933 | | 1 2 2 2 | 37 11 1 1 | 152 226 | (+) 50327 | 0.005313 | | 1 2 2 2 | 37 11 1 1 | 152 226 | (-) 50327 | -0.004298 | | 1 2 2 2 | 8 12 1 1 | 123 227 | (+) 50521 | 0.004532 | | 1 2 2 2 | 26 20 2 1 | 184 235 | (-) 52366 | 0.004266 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.015217 | | 4 2 3 2 | 5 5 2 1 | 217 220 | (-) 49054 | 0.005736 | | 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | -0.006118 | | 4 2 3 2 | 7 10 2 1 | 219 225 | (+) 50171 | 0.004413 | | 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | -0.004599 | | 4 2 3 2 | 7 13 1 1 | 208 228 | (+) 50829 | 0.005232 | | 4 2 3 2 | 7 13 1 1 | 208 228 | (-) 50829 | -0.004754 | | 4 2 3 2 | 8 13 1 1 | 209 228 | (+) 50830 | 0.006517 | | 4 2 3 2 | 8 13 1 1 | 209 228 | (-) 50830 | -0.004393 | | 4 2 3 2 | 9 13 1 1 | 210 228 | (-) 50831 | -0.005910 | | 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | -0.005627 | | 2 3 1 3 | 7 9 5 2 | 99 293 | (+) 65215 | 0.004413 | | 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | 0.009532 | | 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | 0.006247 | | 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | 0.014346 | | 1 3 2 3 | 27 9 1 2 | 142 293 | (-) 65258 | 0.005491 | | 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | 0.009249 | | 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | -0.005491 | | 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | -0.007665 | | 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | 0.006738 | | 4 3 3 3 | 6 9 1 2 | 207 293 | (-) 65323 | 0.004341 | | 4 3 3 3 | 7 9 1 2 | 208 293 | (-) 65324 | 0.004666 | | 4 3 3 3 | 8 9 1 2 | 209 293 | (-) 65325 | -0.005882 | | 4 3 3 3 | 1 9 2 2 | 213 293 | (-) 65329 | 0.004053 | | 4 3 1 1 | 11 6 4 3 | 44 52 | (-) 76002 | 0.004050 | | 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | 0.006263 | | 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | 0.006669 | | 2 3 3 1 | 20 7 1 3 | 121 53 | (-) 76226 | -0.004378 | | 2 3 3 1 | 22 22 2 3 | 146 68 | (-) 78456 | 0.005281 | | 4 4 1 2 | 6 5 3 1 | 28 120 | (-) 85982 | -0.005245 | | 4 4 1 2 | 4 7 2 1 | 15 122 | (-) 86263 | -0.005275 | | 4 4 1 2 | 11 8 3 1 | 33 123 | (-) 86428 | 0.004186 | | 4 4 1 2 | 9 10 2 1 | 20 125 | (-) 86709 | 0.004357 | | 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | -0.005750 | | 4 4 1 2 | 10 3 1 2 | 10 129 | (-) 87287 | 0.005104 | | 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | -0.005730 | | 3 4 2 2 | 16 6 1 1 | 71 121 | (-) 86172 | 0.005331 | | 3 4 2 2 | 13 8 2 1 | 91 123 | (-) 86486 | 0.005740 | | 3 4 2 2 | 23 3 2 2 | 101 129 | (-) 87378 | -0.004049 | | 2 4 3 2 | 18 4 2 1 | 142 119 | (-) 85949 | 0.004355 | | 2 4 3 2 | 23 7 2 1 | 147 122 | (-) 86395 | -0.005204 | | 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | -0.005750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.198974 Printed all double excitations greater than 0.004046 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6454 % Double Excitation Contribution (+/-): 0.2877 % / 1.0668 % ||T1||/||T2|| : 8.5338 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 | | 0.802785 | | 1 2 | 3 2 | 161 | | -0.556941 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.025686 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.029701 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.035325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.198641 Printed all double excitations greater than 0.023277 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= 0.475436 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.346162 9.419544 2 0.401346 10.921179 3 0.475435 12.937246 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.944839163038353 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6875 % Double Excitation Contribution (+/-): 0.2902 % / 1.0222 % ||T1||/||T2|| : 8.6713 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.911784 | | 1 2 | 2 2 | 160 | | 0.225281 | | 1 2 | 4 2 | 162 | | 0.284479 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.036413 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | -0.024576 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.030784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198683 Printed all double excitations greater than 0.022913 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9769 % Double Excitation Contribution (+/-): 0.2022 % / 0.8209 % ||T1||/||T2|| : 9.8357 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 | | -0.289158 | | 1 2 | 2 2 | 160 | | 0.505150 | | 1 2 | 3 2 | 161 | | 0.755628 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.005480 | | 2 1 1 1 | 23 1 1 4 | 23 130 | (-) 28790 | -0.004515 | | 2 1 1 1 | 1 1 2 4 | 24 130 | (-) 28791 | -0.005124 | | 2 1 1 1 | 2 1 2 4 | 25 130 | (-) 28792 | 0.004964 | | 2 1 1 1 | 6 1 2 4 | 29 130 | (-) 28796 | -0.005023 | | 2 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004297 | | 1 1 2 1 | 15 10 1 3 | 130 96 | (-) 21315 | -0.004220 | | 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | -0.007692 | | 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | -0.005269 | | 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | -0.011059 | | 1 1 2 1 | 23 43 2 3 | 181 129 | (-) 28725 | -0.005482 | | 1 1 2 1 | 24 43 2 3 | 182 129 | (-) 28726 | -0.008026 | | 1 1 2 1 | 9 4 2 4 | 167 133 | (-) 29603 | 0.004558 | | 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | 0.006687 | | 2 2 1 2 | 2 4 2 1 | 25 219 | (-) 48639 | -0.005672 | | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.004611 | | 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | 0.008309 | | 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.006291 | | 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | 0.007419 | | 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | 0.006559 | | 2 2 1 2 | 18 5 5 1 | 110 220 | (-) 48947 | 0.004050 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.008082 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.012144 | | 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | -0.005957 | | 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | 0.009935 | | 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | -0.009855 | | 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | 0.007061 | | 2 2 1 2 | 14 7 1 1 | 14 222 | (-) 49297 | 0.005281 | | 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | 0.008255 | | 2 2 1 2 | 16 7 1 1 | 16 222 | (-) 49299 | -0.004708 | | 2 2 1 2 | 21 7 1 1 | 21 222 | (-) 49304 | -0.004553 | | 2 2 1 2 | 22 7 1 1 | 22 222 | (-) 49305 | 0.006073 | | 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.017069 | | 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | 0.009394 | | 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | -0.006951 | | 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | -0.005750 | | 2 2 1 2 | 13 7 4 1 | 82 222 | (-) 49365 | -0.005518 | | 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | 0.006305 | | 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | -0.005461 | | 2 2 1 2 | 7 8 5 1 | 99 223 | (-) 49605 | 0.004132 | | 2 2 1 2 | 23 10 1 1 | 23 225 | (-) 49975 | 0.004328 | | 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | -0.006738 | | 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | 0.005500 | | 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | 0.005356 | | 2 2 1 2 | 14 11 5 1 | 106 226 | (-) 50281 | -0.004884 | | 2 2 1 2 | 5 14 3 1 | 51 229 | (-) 50895 | 0.006642 | | 2 2 1 2 | 5 14 5 1 | 97 229 | (+) 50941 | -0.006679 | | 2 2 1 2 | 5 14 5 1 | 97 229 | (-) 50941 | 0.007666 | | 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | -0.005491 | | 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | -0.007665 | | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.012911 | | 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | -0.006333 | | 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | 0.006269 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.009823 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.014561 | | 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | 0.006222 | | 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | -0.007988 | | 1 2 2 2 | 22 4 2 1 | 180 219 | (+) 48794 | -0.005129 | | 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | 0.006555 | | 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | -0.008899 | | 1 2 2 2 | 37 5 1 1 | 152 220 | (-) 48989 | -0.004534 | | 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | -0.007208 | | 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | 0.010040 | | 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | 0.009914 | | 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | 0.006263 | | 1 2 2 2 | 40 6 2 1 | 198 221 | (-) 49258 | -0.006011 | | 1 2 2 2 | 41 6 2 1 | 199 221 | (-) 49259 | 0.004378 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | -0.006713 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | 0.016715 | | 1 2 2 2 | 9 7 1 1 | 124 222 | (+) 49407 | -0.004952 | | 1 2 2 2 | 9 7 1 1 | 124 222 | (-) 49407 | 0.004140 | | 1 2 2 2 | 10 7 1 1 | 125 222 | (+) 49408 | 0.004251 | | 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | -0.008563 | | 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | 0.005750 | | 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | 0.005626 | | 1 2 2 2 | 21 9 1 1 | 136 224 | (+) 49865 | -0.004413 | | 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | -0.009532 | | 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | -0.006247 | | 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | -0.014346 | | 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | -0.006669 | | 1 2 2 2 | 21 9 2 1 | 179 224 | (-) 49908 | -0.005491 | | 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | -0.009249 | | 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | 0.004933 | | 1 2 2 2 | 37 11 1 1 | 152 226 | (+) 50327 | 0.005314 | | 1 2 2 2 | 37 11 1 1 | 152 226 | (-) 50327 | -0.004298 | | 1 2 2 2 | 8 12 1 1 | 123 227 | (+) 50521 | 0.004532 | | 1 2 2 2 | 26 20 2 1 | 184 235 | (-) 52366 | 0.004266 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.015217 | | 4 2 3 2 | 5 5 2 1 | 217 220 | (-) 49054 | 0.005736 | | 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | -0.006118 | | 4 2 3 2 | 7 10 2 1 | 219 225 | (+) 50171 | 0.004413 | | 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | -0.004599 | | 4 2 3 2 | 7 13 1 1 | 208 228 | (+) 50829 | 0.005232 | | 4 2 3 2 | 7 13 1 1 | 208 228 | (-) 50829 | -0.004754 | | 4 2 3 2 | 8 13 1 1 | 209 228 | (+) 50830 | 0.006517 | | 4 2 3 2 | 8 13 1 1 | 209 228 | (-) 50830 | -0.004393 | | 4 2 3 2 | 9 13 1 1 | 210 228 | (-) 50831 | -0.005910 | | 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | -0.005626 | | 2 3 1 3 | 7 9 5 2 | 99 293 | (+) 65215 | 0.004413 | | 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | 0.009532 | | 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | 0.006247 | | 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | 0.014346 | | 1 3 2 3 | 27 9 1 2 | 142 293 | (-) 65258 | 0.005491 | | 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | 0.009249 | | 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | -0.005491 | | 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | -0.007665 | | 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | 0.006738 | | 4 3 3 3 | 6 9 1 2 | 207 293 | (-) 65323 | 0.004341 | | 4 3 3 3 | 7 9 1 2 | 208 293 | (-) 65324 | 0.004666 | | 4 3 3 3 | 8 9 1 2 | 209 293 | (-) 65325 | -0.005882 | | 4 3 3 3 | 1 9 2 2 | 213 293 | (-) 65329 | 0.004053 | | 4 3 1 1 | 11 6 4 3 | 44 52 | (-) 76002 | 0.004050 | | 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | 0.006263 | | 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | 0.006669 | | 2 3 3 1 | 20 7 1 3 | 121 53 | (-) 76226 | -0.004378 | | 2 3 3 1 | 22 22 2 3 | 146 68 | (-) 78456 | 0.005281 | | 4 4 1 2 | 6 5 3 1 | 28 120 | (-) 85982 | -0.005245 | | 4 4 1 2 | 4 7 2 1 | 15 122 | (-) 86263 | -0.005275 | | 4 4 1 2 | 11 8 3 1 | 33 123 | (-) 86428 | 0.004186 | | 4 4 1 2 | 9 10 2 1 | 20 125 | (-) 86709 | 0.004357 | | 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | -0.005750 | | 4 4 1 2 | 10 3 1 2 | 10 129 | (-) 87287 | 0.005104 | | 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | -0.005729 | | 3 4 2 2 | 16 6 1 1 | 71 121 | (-) 86172 | 0.005331 | | 3 4 2 2 | 13 8 2 1 | 91 123 | (-) 86486 | 0.005740 | | 3 4 2 2 | 23 3 2 2 | 101 129 | (-) 87378 | -0.004049 | | 2 4 3 2 | 18 4 2 1 | 142 119 | (-) 85949 | 0.004354 | | 2 4 3 2 | 23 7 2 1 | 147 122 | (-) 86395 | -0.005204 | | 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | -0.005750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.198974 Printed all double excitations greater than 0.004046 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6454 % Double Excitation Contribution (+/-): 0.2877 % / 1.0668 % ||T1||/||T2|| : 8.5338 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 | | 0.802782 | | 1 2 | 3 2 | 161 | | -0.556945 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.025686 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.029701 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.035325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.198641 Printed all double excitations greater than 0.023277 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= 0.401346 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.346232 9.421443 2 0.401416 10.923080 Converged root to diff. -0.000070 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -460.018858413337398 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6954 % Double Excitation Contribution (+/-): 0.2881 % / 1.0165 % ||T1||/||T2|| : 8.6979 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 | | 0.911862 | | 1 2 | 2 2 | 160 | | 0.225247 | | 1 2 | 4 2 | 162 | | 0.284423 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.036227 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | -0.024389 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.030583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198691 Printed all double excitations greater than 0.022844 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9809 % Double Excitation Contribution (+/-): 0.2011 % / 0.8180 % ||T1||/||T2|| : 9.8550 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 | | -0.289113 | | 1 2 | 2 2 | 160 | | 0.505195 | | 1 2 | 3 2 | 161 | | 0.755647 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.005469 | | 2 1 1 1 | 23 1 1 4 | 23 130 | (-) 28790 | -0.004504 | | 2 1 1 1 | 1 1 2 4 | 24 130 | (-) 28791 | -0.005117 | | 2 1 1 1 | 2 1 2 4 | 25 130 | (-) 28792 | 0.004956 | | 2 1 1 1 | 6 1 2 4 | 29 130 | (-) 28796 | -0.005019 | | 2 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004293 | | 1 1 2 1 | 15 10 1 3 | 130 96 | (-) 21315 | -0.004217 | | 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | -0.007681 | | 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | -0.005259 | | 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | -0.011042 | | 1 1 2 1 | 23 43 2 3 | 181 129 | (-) 28725 | -0.005475 | | 1 1 2 1 | 24 43 2 3 | 182 129 | (-) 28726 | -0.008013 | | 1 1 2 1 | 9 4 2 4 | 167 133 | (-) 29603 | 0.004557 | | 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | 0.006685 | | 2 2 1 2 | 2 4 2 1 | 25 219 | (-) 48639 | -0.005661 | | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.004575 | | 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | 0.008266 | | 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.006265 | | 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | 0.007403 | | 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | 0.006550 | | 2 2 1 2 | 18 5 5 1 | 110 220 | (-) 48947 | 0.004044 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.008041 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.012091 | | 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | -0.005949 | | 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | 0.009882 | | 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | -0.009809 | | 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | 0.007038 | | 2 2 1 2 | 14 7 1 1 | 14 222 | (-) 49297 | 0.005272 | | 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | 0.008242 | | 2 2 1 2 | 16 7 1 1 | 16 222 | (-) 49299 | -0.004701 | | 2 2 1 2 | 21 7 1 1 | 21 222 | (-) 49304 | -0.004552 | | 2 2 1 2 | 22 7 1 1 | 22 222 | (-) 49305 | 0.006071 | | 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.017026 | | 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | 0.009380 | | 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | -0.006946 | | 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | -0.005748 | | 2 2 1 2 | 13 7 4 1 | 82 222 | (-) 49365 | -0.005516 | | 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | 0.006280 | | 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | -0.005446 | | 2 2 1 2 | 7 8 5 1 | 99 223 | (-) 49605 | 0.004129 | | 2 2 1 2 | 23 10 1 1 | 23 225 | (-) 49975 | 0.004322 | | 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | -0.006718 | | 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | 0.005487 | | 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | 0.005347 | | 2 2 1 2 | 14 11 5 1 | 106 226 | (-) 50281 | -0.004876 | | 2 2 1 2 | 5 14 3 1 | 51 229 | (-) 50895 | 0.006632 | | 2 2 1 2 | 5 14 5 1 | 97 229 | (+) 50941 | -0.006665 | | 2 2 1 2 | 5 14 5 1 | 97 229 | (-) 50941 | 0.007652 | | 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | -0.005491 | | 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | -0.007663 | | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.012835 | | 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | -0.006306 | | 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | 0.006259 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.009747 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.014468 | | 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | 0.006187 | | 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | -0.007947 | | 1 2 2 2 | 22 4 2 1 | 180 219 | (+) 48794 | -0.005116 | | 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | 0.006543 | | 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | -0.008869 | | 1 2 2 2 | 37 5 1 1 | 152 220 | (-) 48989 | -0.004520 | | 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | -0.007198 | | 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | 0.010018 | | 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | 0.009903 | | 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | 0.006254 | | 1 2 2 2 | 40 6 2 1 | 198 221 | (-) 49258 | -0.006008 | | 1 2 2 2 | 41 6 2 1 | 199 221 | (-) 49259 | 0.004376 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | -0.006686 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | 0.016655 | | 1 2 2 2 | 9 7 1 1 | 124 222 | (+) 49407 | -0.004940 | | 1 2 2 2 | 9 7 1 1 | 124 222 | (-) 49407 | 0.004133 | | 1 2 2 2 | 10 7 1 1 | 125 222 | (+) 49408 | 0.004244 | | 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | -0.008552 | | 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | 0.005748 | | 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | 0.005613 | | 1 2 2 2 | 21 9 1 1 | 136 224 | (+) 49865 | -0.004408 | | 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | -0.009519 | | 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | -0.006238 | | 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | -0.014327 | | 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | -0.006664 | | 1 2 2 2 | 21 9 2 1 | 179 224 | (-) 49908 | -0.005481 | | 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | -0.009234 | | 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | 0.004913 | | 1 2 2 2 | 37 11 1 1 | 152 226 | (+) 50327 | 0.005303 | | 1 2 2 2 | 37 11 1 1 | 152 226 | (-) 50327 | -0.004289 | | 1 2 2 2 | 8 12 1 1 | 123 227 | (+) 50521 | 0.004523 | | 1 2 2 2 | 26 20 2 1 | 184 235 | (-) 52366 | 0.004262 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.015170 | | 4 2 3 2 | 5 5 2 1 | 217 220 | (-) 49054 | 0.005725 | | 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | -0.006113 | | 4 2 3 2 | 7 10 2 1 | 219 225 | (+) 50171 | 0.004405 | | 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | -0.004593 | | 4 2 3 2 | 7 13 1 1 | 208 228 | (+) 50829 | 0.005221 | | 4 2 3 2 | 7 13 1 1 | 208 228 | (-) 50829 | -0.004745 | | 4 2 3 2 | 8 13 1 1 | 209 228 | (+) 50830 | 0.006505 | | 4 2 3 2 | 8 13 1 1 | 209 228 | (-) 50830 | -0.004385 | | 4 2 3 2 | 9 13 1 1 | 210 228 | (-) 50831 | -0.005903 | | 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | -0.005613 | | 2 3 1 3 | 7 9 5 2 | 99 293 | (+) 65215 | 0.004408 | | 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | 0.009519 | | 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | 0.006238 | | 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | 0.014327 | | 1 3 2 3 | 27 9 1 2 | 142 293 | (-) 65258 | 0.005481 | | 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | 0.009234 | | 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | -0.005491 | | 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | -0.007663 | | 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | 0.006718 | | 4 3 3 3 | 6 9 1 2 | 207 293 | (-) 65323 | 0.004326 | | 4 3 3 3 | 7 9 1 2 | 208 293 | (-) 65324 | 0.004656 | | 4 3 3 3 | 8 9 1 2 | 209 293 | (-) 65325 | -0.005873 | | 4 3 3 3 | 1 9 2 2 | 213 293 | (-) 65329 | 0.004050 | | 4 3 1 1 | 11 6 4 3 | 44 52 | (-) 76002 | 0.004044 | | 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | 0.006254 | | 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | 0.006664 | | 2 3 3 1 | 20 7 1 3 | 121 53 | (-) 76226 | -0.004376 | | 2 3 3 1 | 22 22 2 3 | 146 68 | (-) 78456 | 0.005272 | | 4 4 1 2 | 6 5 3 1 | 28 120 | (-) 85982 | -0.005231 | | 4 4 1 2 | 4 7 2 1 | 15 122 | (-) 86263 | -0.005265 | | 4 4 1 2 | 11 8 3 1 | 33 123 | (-) 86428 | 0.004181 | | 4 4 1 2 | 9 10 2 1 | 20 125 | (-) 86709 | 0.004351 | | 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | -0.005748 | | 4 4 1 2 | 10 3 1 2 | 10 129 | (-) 87287 | 0.005101 | | 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | -0.005712 | | 3 4 2 2 | 16 6 1 1 | 71 121 | (-) 86172 | 0.005323 | | 3 4 2 2 | 13 8 2 1 | 91 123 | (-) 86486 | 0.005732 | | 3 4 2 2 | 23 3 2 2 | 101 129 | (-) 87378 | -0.004046 | | 2 4 3 2 | 18 4 2 1 | 142 119 | (-) 85949 | 0.004341 | | 2 4 3 2 | 23 7 2 1 | 147 122 | (-) 86395 | -0.005196 | | 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | -0.005748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.198978 Printed all double excitations greater than 0.004038 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.346232 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.346282 9.422809 Converged root to diff. -0.000050 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -460.073992355369171 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7005 % Double Excitation Contribution (+/-): 0.2867 % / 1.0127 % ||T1||/||T2|| : 8.7151 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 | | 0.911914 | | 1 2 | 2 2 | 160 | | 0.225219 | | 1 2 | 4 2 | 162 | | 0.284385 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.036115 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | -0.024281 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.030465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.198696 Printed all double excitations greater than 0.022799 ******************************************************************************* -------------------------- 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= 0.485585 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3595115188 9.7828060653 2 0.4333470267 11.7919724402 3 0.4829308647 13.1412173050 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.060762712153860 @@ 3 2 -459.986927204211099 @@ 3 3 -459.937343366272216 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3476 % Double Excitation Contribution : 4.6524 % ||T1||/||T2|| : 4.5270 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 | | 0.940881 | | 1 3 | 4 2 | 184 | | 0.213517 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.084348 | | 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.064891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.195292 Printed all double excitations greater than 0.043139 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7218 % Double Excitation Contribution : 4.2782 % ||T1||/||T2|| : 4.7302 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 | | 0.603023 | | 1 3 | 3 2 | 183 | | 0.703939 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.044037 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.053173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9295 Printed all single excitations greater than 0.195675 Printed all double excitations greater than 0.041367 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2219 % Double Excitation Contribution : 4.7781 % ||T1||/||T2|| : 4.4642 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 | | 0.740058 | | 1 3 | 3 2 | 183 | | -0.617371 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | -0.055734 | | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.067859 | | 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | -0.051618 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.061141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.195163 Printed all double excitations greater than 0.043718 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= 0.482931 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.359513 9.782834 2 0.433349 11.792037 3 0.482932 13.141259 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.937341821273378 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3476 % Double Excitation Contribution : 4.6524 % ||T1||/||T2|| : 4.5270 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 | | 0.940882 | | 1 3 | 4 2 | 184 | | 0.213515 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.084348 | | 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.064891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.195292 Printed all double excitations greater than 0.043139 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7218 % Double Excitation Contribution : 4.2782 % ||T1||/||T2|| : 4.7302 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 | | 0.603029 | | 1 3 | 3 2 | 183 | | 0.703936 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.044038 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.053173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9295 Printed all single excitations greater than 0.195675 Printed all double excitations greater than 0.041367 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2219 % Double Excitation Contribution : 4.7781 % ||T1||/||T2|| : 4.4642 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 | | 0.740051 | | 1 3 | 3 2 | 183 | | -0.617379 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | -0.055734 | | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.067858 | | 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | -0.051618 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.061142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.195163 Printed all double excitations greater than 0.043718 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= 0.433349 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.359569 9.784373 2 0.433411 11.793715 Converged root to diff. -0.000062 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.986863162578516 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3665 % Double Excitation Contribution : 4.6335 % ||T1||/||T2|| : 4.5367 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 | | 0.940999 | | 1 3 | 4 2 | 184 | | 0.213471 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.084059 | | 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.064591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.195312 Printed all double excitations greater than 0.043051 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7326 % Double Excitation Contribution : 4.2674 % ||T1||/||T2|| : 4.7364 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 | | 0.603089 | | 1 3 | 3 2 | 183 | | 0.703972 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.043919 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.053049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9295 Printed all single excitations greater than 0.195686 Printed all double excitations greater than 0.041315 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.359569 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.359649 9.786556 Converged root to diff. -0.000080 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -460.060624900370669 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3917 % Double Excitation Contribution : 4.6083 % ||T1||/||T2|| : 4.5497 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 | | 0.941145 | | 1 3 | 4 2 | 184 | | 0.213443 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.083677 | | 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.064191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.195337 Printed all double excitations greater than 0.042934 ******************************************************************************* -------------------------- 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= 0.477529 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3461635283 9.4195887681 2 0.4013461068 10.9211831126 3 0.4754363836 12.9372821022 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.074110702624864 @@ 3 2 -460.018928124153945 @@ 3 3 -459.944837847305280 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6875 % Double Excitation Contribution (+/-): 0.2902 % / 1.0222 % ||T1||/||T2|| : 8.6714 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 | | 0.911779 | | 1 3 | 2 2 | 182 | | 0.225290 | | 1 3 | 4 2 | 184 | | 0.284482 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.036413 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.030784 | | 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | 0.024576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198683 Printed all double excitations greater than 0.022913 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9769 % Double Excitation Contribution (+/-): 0.2022 % / 0.8209 % ||T1||/||T2|| : 9.8357 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 | | -0.289175 | | 1 3 | 2 2 | 182 | | 0.505144 | | 1 3 | 3 2 | 183 | | 0.755627 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.005480 | | 3 1 1 1 | 23 1 3 4 | 69 130 | (-) 28836 | -0.004515 | | 3 1 1 1 | 1 1 4 4 | 70 130 | (-) 28837 | -0.005124 | | 3 1 1 1 | 2 1 4 4 | 71 130 | (-) 28838 | 0.004964 | | 3 1 1 1 | 6 1 4 4 | 75 130 | (-) 28842 | -0.005023 | | 3 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004297 | | 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | -0.005627 | | 3 1 1 1 | 11 3 1 5 | 11 175 | (+) 38813 | 0.004413 | | 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | 0.009532 | | 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | 0.006247 | | 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | 0.014346 | | 3 1 1 1 | 8 3 3 5 | 54 175 | (-) 38856 | 0.005491 | | 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | 0.009249 | | 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | -0.005491 | | 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | -0.007665 | | 4 1 2 1 | 4 10 2 3 | 130 96 | (-) 21315 | -0.004220 | | 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | -0.007691 | | 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | -0.005269 | | 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | -0.011059 | | 1 1 3 1 | 1 43 2 3 | 181 129 | (-) 28725 | -0.005482 | | 1 1 3 1 | 2 43 2 3 | 182 129 | (-) 28726 | -0.008026 | | 1 1 3 1 | 30 4 1 4 | 167 133 | (-) 29603 | 0.004558 | | 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | 0.006687 | | 1 1 3 1 | 28 3 1 5 | 165 175 | (-) 38967 | 0.004341 | | 1 1 3 1 | 29 3 1 5 | 166 175 | (-) 38968 | 0.004666 | | 1 1 3 1 | 30 3 1 5 | 167 175 | (-) 38969 | -0.005882 | | 1 1 3 1 | 34 3 1 5 | 171 175 | (-) 38973 | 0.004053 | | 3 2 1 2 | 20 11 4 2 | 89 249 | (-) 55393 | -0.005673 | | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.012911 | | 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | -0.006333 | | 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | 0.006270 | | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.012144 | | 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | -0.005957 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.015217 | | 3 2 1 2 | 12 13 5 2 | 104 251 | (-) 55854 | 0.005736 | | 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | -0.006118 | | 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | 0.010040 | | 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | 0.009914 | | 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | -0.006263 | | 3 2 1 2 | 16 14 2 2 | 39 252 | (-) 56012 | -0.006011 | | 3 2 1 2 | 17 14 2 2 | 40 252 | (-) 56013 | -0.004378 | | 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | 0.009935 | | 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | -0.009855 | | 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | 0.007061 | | 3 2 1 2 | 9 14 4 2 | 78 252 | (-) 56051 | -0.005281 | | 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | 0.008255 | | 3 2 1 2 | 11 14 4 2 | 80 252 | (-) 56053 | -0.004708 | | 3 2 1 2 | 16 14 4 2 | 85 252 | (-) 56058 | -0.004553 | | 3 2 1 2 | 17 14 4 2 | 86 252 | (-) 56059 | 0.006073 | | 3 2 1 2 | 20 17 1 2 | 20 255 | (-) 56662 | 0.005491 | | 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | 0.009249 | | 3 2 1 2 | 14 18 3 2 | 60 256 | (+) 56925 | 0.004413 | | 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | -0.004599 | | 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | 0.005500 | | 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | 0.005356 | | 3 2 1 2 | 3 21 3 2 | 49 259 | (+) 57583 | 0.005232 | | 3 2 1 2 | 3 21 3 2 | 49 259 | (-) 57583 | -0.004754 | | 3 2 1 2 | 4 21 3 2 | 50 259 | (+) 57584 | 0.006517 | | 3 2 1 2 | 4 21 3 2 | 50 259 | (-) 57584 | -0.004393 | | 3 2 1 2 | 5 21 3 2 | 51 259 | (-) 57585 | -0.005910 | | 3 2 1 2 | 23 21 5 2 | 115 259 | (-) 57649 | 0.007666 | | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.004611 | | 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | 0.008309 | | 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.006291 | | 4 2 2 2 | 7 17 2 2 | 133 255 | (-) 56775 | -0.004328 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.014562 | | 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | -0.007988 | | 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | 0.006555 | | 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | 0.007419 | | 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | 0.006559 | | 1 2 3 2 | 37 12 1 2 | 174 250 | (-) 55701 | -0.004050 | | 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | -0.008899 | | 1 2 3 2 | 36 12 2 2 | 216 250 | (-) 55743 | -0.004534 | | 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | -0.007208 | | 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | 0.016715 | | 1 2 3 2 | 5 14 1 2 | 142 252 | (-) 56115 | 0.004140 | | 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | -0.008563 | | 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | 0.005750 | | 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.017069 | | 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | 0.009394 | | 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | -0.006951 | | 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | -0.005750 | | 1 2 3 2 | 12 14 2 2 | 192 252 | (-) 56165 | -0.005518 | | 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | 0.006305 | | 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | -0.005461 | | 1 2 3 2 | 26 15 1 2 | 163 253 | (-) 56359 | 0.004132 | | 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | -0.005627 | | 1 2 3 2 | 20 16 2 2 | 200 254 | (+) 56619 | 0.004413 | | 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | 0.009532 | | 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | 0.006247 | | 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | 0.014346 | | 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | -0.006669 | | 1 2 3 2 | 33 18 1 2 | 170 256 | (-) 57035 | -0.004298 | | 1 2 3 2 | 36 18 2 2 | 216 256 | (-) 57081 | -0.004884 | | 1 2 3 2 | 7 19 2 2 | 187 257 | (+) 57275 | 0.004532 | | 1 2 3 2 | 24 21 1 2 | 161 259 | (-) 57695 | 0.006642 | | 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | 0.005491 | | 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | 0.007665 | | 3 3 1 3 | 2 5 2 1 | 25 266 | (-) 59120 | 0.004266 | | 4 2 1 1 | 11 6 2 3 | 22 52 | (-) 75980 | 0.004050 | | 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | 0.006263 | | 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | 0.006669 | | 3 2 2 1 | 21 7 2 3 | 99 53 | (-) 76204 | -0.004378 | | 2 2 3 1 | 23 22 1 3 | 124 68 | (-) 78434 | 0.005281 | | 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | -0.005750 | | 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.009824 | | 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.008082 | | 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | 0.006713 | | 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | -0.006738 | | 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | 0.005730 | | 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | -0.004933 | | 4 1 1 2 | 6 33 4 2 | 39 191 | (-) 96430 | 0.005331 | | 4 1 1 2 | 2 35 4 2 | 35 193 | (+) 96720 | 0.004952 | | 4 1 1 2 | 4 35 4 2 | 37 193 | (-) 96722 | -0.005740 | | 4 1 1 2 | 3 41 5 2 | 47 199 | (-) 97614 | 0.004049 | | 3 1 2 2 | 4 32 2 2 | 82 190 | (-) 96326 | -0.005245 | | 3 1 2 2 | 9 35 2 2 | 87 193 | (-) 96772 | 0.004186 | | 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | -0.006738 | | 2 1 3 2 | 9 31 1 2 | 110 189 | (-) 96207 | 0.004355 | | 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | -0.006222 | | 2 1 3 2 | 7 33 1 2 | 108 191 | (-) 96499 | 0.005275 | | 2 1 3 2 | 8 33 1 2 | 109 191 | (+) 96500 | -0.005313 | | 2 1 3 2 | 10 33 1 2 | 111 191 | (+) 96502 | 0.006679 | | 2 1 3 2 | 14 34 1 2 | 115 192 | (-) 96653 | -0.005204 | | 2 1 3 2 | 8 36 1 2 | 109 194 | (+) 96941 | 0.005129 | | 2 1 3 2 | 10 36 1 2 | 111 194 | (+) 96943 | -0.004251 | | 2 1 3 2 | 12 36 1 2 | 113 194 | (-) 96945 | -0.004357 | | 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | -0.005750 | | 2 1 3 2 | 1 40 2 2 | 125 198 | (-) 97545 | 0.005104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.198974 Printed all double excitations greater than 0.004046 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6454 % Double Excitation Contribution (+/-): 0.2877 % / 1.0668 % ||T1||/||T2|| : 8.5338 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 | | 0.802785 | | 1 3 | 3 2 | 183 | | -0.556941 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.029701 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.035325 | | 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.025686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.198641 Printed all double excitations greater than 0.023277 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= 0.475436 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.346162 9.419544 2 0.401346 10.921179 3 0.475435 12.937246 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.944839163039148 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6875 % Double Excitation Contribution (+/-): 0.2902 % / 1.0222 % ||T1||/||T2|| : 8.6713 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.911784 | | 1 3 | 2 2 | 182 | | 0.225281 | | 1 3 | 4 2 | 184 | | 0.284479 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.036413 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.030784 | | 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | 0.024576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198683 Printed all double excitations greater than 0.022913 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9769 % Double Excitation Contribution (+/-): 0.2022 % / 0.8209 % ||T1||/||T2|| : 9.8357 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 | | -0.289158 | | 1 3 | 2 2 | 182 | | 0.505150 | | 1 3 | 3 2 | 183 | | 0.755628 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.005480 | | 3 1 1 1 | 23 1 3 4 | 69 130 | (-) 28836 | -0.004515 | | 3 1 1 1 | 1 1 4 4 | 70 130 | (-) 28837 | -0.005124 | | 3 1 1 1 | 2 1 4 4 | 71 130 | (-) 28838 | 0.004964 | | 3 1 1 1 | 6 1 4 4 | 75 130 | (-) 28842 | -0.005023 | | 3 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004297 | | 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | -0.005626 | | 3 1 1 1 | 11 3 1 5 | 11 175 | (+) 38813 | 0.004413 | | 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | 0.009532 | | 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | 0.006247 | | 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | 0.014346 | | 3 1 1 1 | 8 3 3 5 | 54 175 | (-) 38856 | 0.005491 | | 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | 0.009249 | | 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | -0.005491 | | 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | -0.007665 | | 4 1 2 1 | 4 10 2 3 | 130 96 | (-) 21315 | -0.004220 | | 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | -0.007692 | | 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | -0.005269 | | 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | -0.011059 | | 1 1 3 1 | 1 43 2 3 | 181 129 | (-) 28725 | -0.005482 | | 1 1 3 1 | 2 43 2 3 | 182 129 | (-) 28726 | -0.008026 | | 1 1 3 1 | 30 4 1 4 | 167 133 | (-) 29603 | 0.004558 | | 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | 0.006687 | | 1 1 3 1 | 28 3 1 5 | 165 175 | (-) 38967 | 0.004341 | | 1 1 3 1 | 29 3 1 5 | 166 175 | (-) 38968 | 0.004666 | | 1 1 3 1 | 30 3 1 5 | 167 175 | (-) 38969 | -0.005882 | | 1 1 3 1 | 34 3 1 5 | 171 175 | (-) 38973 | 0.004053 | | 3 2 1 2 | 20 11 4 2 | 89 249 | (-) 55393 | -0.005672 | | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.012911 | | 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | -0.006333 | | 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | 0.006269 | | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.012144 | | 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | -0.005957 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.015217 | | 3 2 1 2 | 12 13 5 2 | 104 251 | (-) 55854 | 0.005736 | | 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | -0.006118 | | 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | 0.010040 | | 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | 0.009914 | | 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | -0.006263 | | 3 2 1 2 | 16 14 2 2 | 39 252 | (-) 56012 | -0.006011 | | 3 2 1 2 | 17 14 2 2 | 40 252 | (-) 56013 | -0.004378 | | 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | 0.009935 | | 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | -0.009855 | | 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | 0.007061 | | 3 2 1 2 | 9 14 4 2 | 78 252 | (-) 56051 | -0.005281 | | 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | 0.008255 | | 3 2 1 2 | 11 14 4 2 | 80 252 | (-) 56053 | -0.004708 | | 3 2 1 2 | 16 14 4 2 | 85 252 | (-) 56058 | -0.004553 | | 3 2 1 2 | 17 14 4 2 | 86 252 | (-) 56059 | 0.006073 | | 3 2 1 2 | 20 17 1 2 | 20 255 | (-) 56662 | 0.005491 | | 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | 0.009249 | | 3 2 1 2 | 14 18 3 2 | 60 256 | (+) 56925 | 0.004413 | | 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | -0.004599 | | 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | 0.005500 | | 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | 0.005356 | | 3 2 1 2 | 3 21 3 2 | 49 259 | (+) 57583 | 0.005232 | | 3 2 1 2 | 3 21 3 2 | 49 259 | (-) 57583 | -0.004754 | | 3 2 1 2 | 4 21 3 2 | 50 259 | (+) 57584 | 0.006517 | | 3 2 1 2 | 4 21 3 2 | 50 259 | (-) 57584 | -0.004393 | | 3 2 1 2 | 5 21 3 2 | 51 259 | (-) 57585 | -0.005910 | | 3 2 1 2 | 23 21 5 2 | 115 259 | (-) 57649 | 0.007666 | | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.004611 | | 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | 0.008309 | | 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.006291 | | 4 2 2 2 | 7 17 2 2 | 133 255 | (-) 56775 | -0.004328 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.014561 | | 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | -0.007988 | | 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | 0.006555 | | 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | 0.007419 | | 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | 0.006559 | | 1 2 3 2 | 37 12 1 2 | 174 250 | (-) 55701 | -0.004050 | | 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | -0.008899 | | 1 2 3 2 | 36 12 2 2 | 216 250 | (-) 55743 | -0.004534 | | 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | -0.007208 | | 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | 0.016715 | | 1 2 3 2 | 5 14 1 2 | 142 252 | (-) 56115 | 0.004140 | | 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | -0.008563 | | 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | 0.005750 | | 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.017069 | | 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | 0.009394 | | 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | -0.006951 | | 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | -0.005750 | | 1 2 3 2 | 12 14 2 2 | 192 252 | (-) 56165 | -0.005518 | | 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | 0.006305 | | 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | -0.005461 | | 1 2 3 2 | 26 15 1 2 | 163 253 | (-) 56359 | 0.004132 | | 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | -0.005626 | | 1 2 3 2 | 20 16 2 2 | 200 254 | (+) 56619 | 0.004413 | | 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | 0.009532 | | 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | 0.006247 | | 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | 0.014346 | | 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | -0.006669 | | 1 2 3 2 | 33 18 1 2 | 170 256 | (-) 57035 | -0.004298 | | 1 2 3 2 | 36 18 2 2 | 216 256 | (-) 57081 | -0.004884 | | 1 2 3 2 | 7 19 2 2 | 187 257 | (+) 57275 | 0.004532 | | 1 2 3 2 | 24 21 1 2 | 161 259 | (-) 57695 | 0.006642 | | 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | 0.005491 | | 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | 0.007665 | | 3 3 1 3 | 2 5 2 1 | 25 266 | (-) 59120 | 0.004266 | | 4 2 1 1 | 11 6 2 3 | 22 52 | (-) 75980 | 0.004050 | | 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | 0.006263 | | 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | 0.006669 | | 3 2 2 1 | 21 7 2 3 | 99 53 | (-) 76204 | -0.004378 | | 2 2 3 1 | 23 22 1 3 | 124 68 | (-) 78434 | 0.005281 | | 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | -0.005750 | | 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.009823 | | 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.008082 | | 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | 0.006713 | | 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | -0.006738 | | 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | 0.005729 | | 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | -0.004933 | | 4 1 1 2 | 6 33 4 2 | 39 191 | (-) 96430 | 0.005331 | | 4 1 1 2 | 2 35 4 2 | 35 193 | (+) 96720 | 0.004952 | | 4 1 1 2 | 4 35 4 2 | 37 193 | (-) 96722 | -0.005740 | | 4 1 1 2 | 3 41 5 2 | 47 199 | (-) 97614 | 0.004049 | | 3 1 2 2 | 4 32 2 2 | 82 190 | (-) 96326 | -0.005245 | | 3 1 2 2 | 9 35 2 2 | 87 193 | (-) 96772 | 0.004186 | | 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | -0.006738 | | 2 1 3 2 | 9 31 1 2 | 110 189 | (-) 96207 | 0.004354 | | 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | -0.006222 | | 2 1 3 2 | 7 33 1 2 | 108 191 | (-) 96499 | 0.005275 | | 2 1 3 2 | 8 33 1 2 | 109 191 | (+) 96500 | -0.005314 | | 2 1 3 2 | 10 33 1 2 | 111 191 | (+) 96502 | 0.006679 | | 2 1 3 2 | 14 34 1 2 | 115 192 | (-) 96653 | -0.005204 | | 2 1 3 2 | 8 36 1 2 | 109 194 | (+) 96941 | 0.005129 | | 2 1 3 2 | 10 36 1 2 | 111 194 | (+) 96943 | -0.004251 | | 2 1 3 2 | 12 36 1 2 | 113 194 | (-) 96945 | -0.004357 | | 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | -0.005750 | | 2 1 3 2 | 1 40 2 2 | 125 198 | (-) 97545 | 0.005104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.198974 Printed all double excitations greater than 0.004046 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6454 % Double Excitation Contribution (+/-): 0.2877 % / 1.0668 % ||T1||/||T2|| : 8.5338 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 | | 0.802782 | | 1 3 | 3 2 | 183 | | -0.556945 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.029701 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.035325 | | 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.025686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.198641 Printed all double excitations greater than 0.023277 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= 0.401346 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.346232 9.421443 2 0.401416 10.923080 Converged root to diff. -0.000070 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -460.018858413338080 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6954 % Double Excitation Contribution (+/-): 0.2881 % / 1.0165 % ||T1||/||T2|| : 8.6979 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 | | 0.911862 | | 1 3 | 2 2 | 182 | | 0.225247 | | 1 3 | 4 2 | 184 | | 0.284423 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.036227 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.030583 | | 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | 0.024389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198691 Printed all double excitations greater than 0.022844 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9809 % Double Excitation Contribution (+/-): 0.2011 % / 0.8180 % ||T1||/||T2|| : 9.8550 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 | | -0.289113 | | 1 3 | 2 2 | 182 | | 0.505195 | | 1 3 | 3 2 | 183 | | 0.755647 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.005469 | | 3 1 1 1 | 23 1 3 4 | 69 130 | (-) 28836 | -0.004504 | | 3 1 1 1 | 1 1 4 4 | 70 130 | (-) 28837 | -0.005117 | | 3 1 1 1 | 2 1 4 4 | 71 130 | (-) 28838 | 0.004956 | | 3 1 1 1 | 6 1 4 4 | 75 130 | (-) 28842 | -0.005019 | | 3 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004293 | | 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | -0.005613 | | 3 1 1 1 | 11 3 1 5 | 11 175 | (+) 38813 | 0.004408 | | 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | 0.009519 | | 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | 0.006238 | | 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | 0.014327 | | 3 1 1 1 | 8 3 3 5 | 54 175 | (-) 38856 | 0.005481 | | 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | 0.009234 | | 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | -0.005491 | | 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | -0.007663 | | 4 1 2 1 | 4 10 2 3 | 130 96 | (-) 21315 | -0.004217 | | 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | -0.007681 | | 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | -0.005259 | | 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | -0.011042 | | 1 1 3 1 | 1 43 2 3 | 181 129 | (-) 28725 | -0.005475 | | 1 1 3 1 | 2 43 2 3 | 182 129 | (-) 28726 | -0.008013 | | 1 1 3 1 | 30 4 1 4 | 167 133 | (-) 29603 | 0.004557 | | 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | 0.006685 | | 1 1 3 1 | 28 3 1 5 | 165 175 | (-) 38967 | 0.004326 | | 1 1 3 1 | 29 3 1 5 | 166 175 | (-) 38968 | 0.004656 | | 1 1 3 1 | 30 3 1 5 | 167 175 | (-) 38969 | -0.005873 | | 1 1 3 1 | 34 3 1 5 | 171 175 | (-) 38973 | 0.004050 | | 3 2 1 2 | 20 11 4 2 | 89 249 | (-) 55393 | -0.005661 | | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.012835 | | 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | -0.006306 | | 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | 0.006259 | | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.012091 | | 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | -0.005949 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.015170 | | 3 2 1 2 | 12 13 5 2 | 104 251 | (-) 55854 | 0.005725 | | 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | -0.006113 | | 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | 0.010018 | | 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | 0.009903 | | 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | -0.006254 | | 3 2 1 2 | 16 14 2 2 | 39 252 | (-) 56012 | -0.006008 | | 3 2 1 2 | 17 14 2 2 | 40 252 | (-) 56013 | -0.004376 | | 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | 0.009882 | | 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | -0.009809 | | 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | 0.007038 | | 3 2 1 2 | 9 14 4 2 | 78 252 | (-) 56051 | -0.005272 | | 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | 0.008242 | | 3 2 1 2 | 11 14 4 2 | 80 252 | (-) 56053 | -0.004701 | | 3 2 1 2 | 16 14 4 2 | 85 252 | (-) 56058 | -0.004552 | | 3 2 1 2 | 17 14 4 2 | 86 252 | (-) 56059 | 0.006071 | | 3 2 1 2 | 20 17 1 2 | 20 255 | (-) 56662 | 0.005481 | | 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | 0.009234 | | 3 2 1 2 | 14 18 3 2 | 60 256 | (+) 56925 | 0.004405 | | 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | -0.004593 | | 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | 0.005487 | | 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | 0.005347 | | 3 2 1 2 | 3 21 3 2 | 49 259 | (+) 57583 | 0.005221 | | 3 2 1 2 | 3 21 3 2 | 49 259 | (-) 57583 | -0.004745 | | 3 2 1 2 | 4 21 3 2 | 50 259 | (+) 57584 | 0.006505 | | 3 2 1 2 | 4 21 3 2 | 50 259 | (-) 57584 | -0.004385 | | 3 2 1 2 | 5 21 3 2 | 51 259 | (-) 57585 | -0.005903 | | 3 2 1 2 | 23 21 5 2 | 115 259 | (-) 57649 | 0.007652 | | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.004575 | | 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | 0.008266 | | 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.006265 | | 4 2 2 2 | 7 17 2 2 | 133 255 | (-) 56775 | -0.004322 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.014468 | | 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | -0.007947 | | 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | 0.006543 | | 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | 0.007403 | | 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | 0.006550 | | 1 2 3 2 | 37 12 1 2 | 174 250 | (-) 55701 | -0.004044 | | 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | -0.008869 | | 1 2 3 2 | 36 12 2 2 | 216 250 | (-) 55743 | -0.004520 | | 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | -0.007198 | | 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | 0.016655 | | 1 2 3 2 | 5 14 1 2 | 142 252 | (-) 56115 | 0.004133 | | 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | -0.008552 | | 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | 0.005748 | | 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.017026 | | 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | 0.009380 | | 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | -0.006946 | | 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | -0.005748 | | 1 2 3 2 | 12 14 2 2 | 192 252 | (-) 56165 | -0.005516 | | 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | 0.006280 | | 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | -0.005446 | | 1 2 3 2 | 26 15 1 2 | 163 253 | (-) 56359 | 0.004129 | | 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | -0.005613 | | 1 2 3 2 | 20 16 2 2 | 200 254 | (+) 56619 | 0.004408 | | 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | 0.009519 | | 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | 0.006238 | | 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | 0.014327 | | 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | -0.006664 | | 1 2 3 2 | 33 18 1 2 | 170 256 | (-) 57035 | -0.004289 | | 1 2 3 2 | 36 18 2 2 | 216 256 | (-) 57081 | -0.004876 | | 1 2 3 2 | 7 19 2 2 | 187 257 | (+) 57275 | 0.004523 | | 1 2 3 2 | 24 21 1 2 | 161 259 | (-) 57695 | 0.006632 | | 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | 0.005491 | | 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | 0.007663 | | 3 3 1 3 | 2 5 2 1 | 25 266 | (-) 59120 | 0.004262 | | 4 2 1 1 | 11 6 2 3 | 22 52 | (-) 75980 | 0.004044 | | 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | 0.006254 | | 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | 0.006664 | | 3 2 2 1 | 21 7 2 3 | 99 53 | (-) 76204 | -0.004376 | | 2 2 3 1 | 23 22 1 3 | 124 68 | (-) 78434 | 0.005272 | | 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | -0.005748 | | 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.009747 | | 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.008041 | | 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | 0.006686 | | 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | -0.006718 | | 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | 0.005712 | | 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | -0.004913 | | 4 1 1 2 | 6 33 4 2 | 39 191 | (-) 96430 | 0.005323 | | 4 1 1 2 | 2 35 4 2 | 35 193 | (+) 96720 | 0.004940 | | 4 1 1 2 | 4 35 4 2 | 37 193 | (-) 96722 | -0.005732 | | 4 1 1 2 | 3 41 5 2 | 47 199 | (-) 97614 | 0.004046 | | 3 1 2 2 | 4 32 2 2 | 82 190 | (-) 96326 | -0.005231 | | 3 1 2 2 | 9 35 2 2 | 87 193 | (-) 96772 | 0.004181 | | 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | -0.006718 | | 2 1 3 2 | 9 31 1 2 | 110 189 | (-) 96207 | 0.004341 | | 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | -0.006187 | | 2 1 3 2 | 7 33 1 2 | 108 191 | (-) 96499 | 0.005265 | | 2 1 3 2 | 8 33 1 2 | 109 191 | (+) 96500 | -0.005303 | | 2 1 3 2 | 10 33 1 2 | 111 191 | (+) 96502 | 0.006665 | | 2 1 3 2 | 14 34 1 2 | 115 192 | (-) 96653 | -0.005196 | | 2 1 3 2 | 8 36 1 2 | 109 194 | (+) 96941 | 0.005116 | | 2 1 3 2 | 10 36 1 2 | 111 194 | (+) 96943 | -0.004244 | | 2 1 3 2 | 12 36 1 2 | 113 194 | (-) 96945 | -0.004351 | | 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | -0.005748 | | 2 1 3 2 | 1 40 2 2 | 125 198 | (-) 97545 | 0.005101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.198978 Printed all double excitations greater than 0.004038 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.346232 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.346282 9.422809 Converged root to diff. -0.000050 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -460.073992355369683 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7005 % Double Excitation Contribution (+/-): 0.2867 % / 1.0127 % ||T1||/||T2|| : 8.7151 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 | | 0.911914 | | 1 3 | 2 2 | 182 | | 0.225219 | | 1 3 | 4 2 | 184 | | 0.284385 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.036115 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.030465 | | 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | 0.024281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.198696 Printed all double excitations greater than 0.022799 ******************************************************************************* -------------------------- 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= 0.558996 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5157693102 14.0347968646 2 0.5194649429 14.1353601436 3 0.5579854220 15.1835557024 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.904504920691409 @@ 4 2 -459.900809288074640 @@ 4 3 -459.862288808898086 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3570 % Double Excitation Contribution : 4.6430 % ||T1||/||T2|| : 4.5319 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 | | 0.687132 | | 3 2 | 1 2 | 79 | | 0.687132 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.063920 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.056326 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.056326 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.063920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.195302 Printed all double excitations greater than 0.043095 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5299 % Double Excitation Contribution : 4.4701 % ||T1||/||T2|| : 4.6229 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 | | 0.687563 | | 3 2 | 1 2 | 79 | | -0.687563 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.053729 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.053729 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.053729 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.053729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.195479 Printed all double excitations greater than 0.042285 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8738 % Double Excitation Contribution : 4.1262 % ||T1||/||T2|| : 4.8203 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 | | 0.687044 | | 3 2 | 2 2 | 80 | | -0.687049 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.009817 | | 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.011110 | | 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.009817 | | 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.011110 | | 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.010932 | | 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | 0.012337 | | 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | 0.016400 | | 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | 0.033632 | | 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | 0.008738 | | 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | 0.016565 | | 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | -0.033632 | | 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | 0.016565 | | 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | 0.012212 | | 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | 0.009751 | | 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | 0.020396 | | 1 2 3 1 | 27 2 1 5 | 164 94 | 20903 | 0.009054 | | 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | -0.020246 | | 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | -0.020396 | | 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | -0.020246 | | 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | 0.033632 | | 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | 0.020396 | | 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | -0.016565 | | 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | 0.020246 | | 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.010932 | | 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | -0.012212 | | 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | -0.012337 | | 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | -0.009751 | | 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | -0.016400 | | 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.033632 | | 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | 0.020396 | | 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | -0.008738 | | 3 1 1 2 | 2 28 5 2 | 94 186 | 41349 | -0.009054 | | 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | 0.016565 | | 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | -0.020246 | | 1 1 3 2 | 23 12 1 1 | 160 127 | 28258 | -0.008343 | | 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.011581 | | 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | -0.016327 | | 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | 0.008207 | | 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | -0.008207 | | 1 1 3 2 | 26 24 1 2 | 163 182 | 40526 | -0.008343 | | 1 1 3 2 | 33 24 2 2 | 213 182 | 40576 | 0.008343 | | 1 1 3 2 | 26 25 1 2 | 163 183 | 40749 | -0.011581 | | 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.011581 | | 1 1 3 2 | 23 27 1 2 | 160 185 | 41192 | -0.008343 | | 1 1 3 2 | 24 27 1 2 | 161 185 | 41193 | -0.011581 | | 1 1 3 2 | 29 27 1 2 | 166 185 | 41198 | -0.016327 | | 1 1 3 2 | 32 27 1 2 | 169 185 | 41201 | 0.008207 | | 1 1 3 2 | 26 30 1 2 | 163 188 | 41864 | -0.016327 | | 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | 0.016327 | | 1 1 3 2 | 26 33 1 2 | 163 191 | 42533 | -0.008207 | | 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | -0.012541 | | 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | 0.010204 | | 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | 0.015265 | | 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | 0.011682 | | 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | -0.008495 | | 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | -0.012541 | | 4 1 1 1 | 3 38 4 4 | 36 167 | 74167 | 0.008576 | | 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | -0.008451 | | 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | -0.012739 | | 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | -0.015140 | | 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.019765 | | 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.011263 | | 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | -0.008622 | | 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.018646 | | 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.013689 | | 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | 0.021427 | | 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | -0.012399 | | 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | 0.015265 | | 3 1 2 1 | 23 36 1 4 | 78 165 | 73915 | -0.009012 | | 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.035448 | | 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | 0.016150 | | 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.014722 | | 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.018646 | | 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.012703 | | 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | 0.008717 | | 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | 0.009377 | | 3 1 2 1 | 14 5 2 5 | 92 177 | 75693 | 0.008570 | | 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | -0.021427 | | 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | 0.012399 | | 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | -0.015265 | | 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | 0.012541 | | 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | 0.011555 | | 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | 0.010483 | | 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | 0.018601 | | 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | 0.021427 | | 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | -0.009822 | | 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | 0.012399 | | 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.018823 | | 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.010848 | | 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.018646 | | 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | 0.010499 | | 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.018646 | | 2 2 3 2 | 10 23 2 2 | 134 261 | 88083 | 0.009012 | | 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | -0.010204 | | 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | 0.015265 | | 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | -0.011682 | | 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | 0.008495 | | 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | -0.012541 | | 4 3 1 3 | 2 2 5 1 | 46 263 | 88289 | -0.008576 | | 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | -0.016150 | | 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.014722 | | 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.018646 | | 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.012703 | | 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | 0.008451 | | 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | 0.012739 | | 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | 0.015139 | | 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | -0.010499 | | 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.018646 | | 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.018646 | | 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.013689 | | 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.018823 | | 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | -0.008717 | | 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | -0.009377 | | 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | -0.011555 | | 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | -0.010483 | | 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.018601 | | 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.021427 | | 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | 0.009822 | | 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | 0.012399 | | 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.010848 | | 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.018646 | | 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.035448 | | 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.019765 | | 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.011263 | | 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | 0.008622 | | 2 3 3 3 | 1 12 1 1 | 102 273 | 89815 | -0.008569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.195830 Printed all double excitations greater than 0.008125 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= 0.557985 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.515770 14.034819 2 0.519466 14.135377 3 0.557986 15.183578 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 -459.862287977255562 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3570 % Double Excitation Contribution : 4.6430 % ||T1||/||T2|| : 4.5319 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 | | 0.687132 | | 3 2 | 1 2 | 79 | | 0.687132 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.063920 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.056326 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.056326 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.063920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.195302 Printed all double excitations greater than 0.043095 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5299 % Double Excitation Contribution : 4.4701 % ||T1||/||T2|| : 4.6229 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 | | 0.687563 | | 3 2 | 1 2 | 79 | | -0.687563 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.053729 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.053729 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.053729 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.053729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.195479 Printed all double excitations greater than 0.042285 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8738 % Double Excitation Contribution : 4.1262 % ||T1||/||T2|| : 4.8203 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 | | 0.687044 | | 3 2 | 2 2 | 80 | | -0.687049 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.009817 | | 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.011110 | | 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.009817 | | 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.011110 | | 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.010932 | | 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | 0.012337 | | 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | 0.016400 | | 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | 0.033632 | | 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | 0.008738 | | 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | 0.016565 | | 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | -0.033632 | | 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | 0.016565 | | 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | 0.012212 | | 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | 0.009751 | | 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | 0.020396 | | 1 2 3 1 | 27 2 1 5 | 164 94 | 20903 | 0.009054 | | 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | -0.020246 | | 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | -0.020396 | | 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | -0.020246 | | 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | 0.033632 | | 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | 0.020396 | | 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | -0.016565 | | 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | 0.020246 | | 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.010932 | | 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | -0.012212 | | 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | -0.012337 | | 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | -0.009751 | | 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | -0.016400 | | 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.033632 | | 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | 0.020396 | | 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | -0.008738 | | 3 1 1 2 | 2 28 5 2 | 94 186 | 41349 | -0.009054 | | 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | 0.016565 | | 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | -0.020246 | | 1 1 3 2 | 23 12 1 1 | 160 127 | 28258 | -0.008343 | | 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.011581 | | 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | -0.016327 | | 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | 0.008207 | | 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | -0.008207 | | 1 1 3 2 | 26 24 1 2 | 163 182 | 40526 | -0.008343 | | 1 1 3 2 | 33 24 2 2 | 213 182 | 40576 | 0.008343 | | 1 1 3 2 | 26 25 1 2 | 163 183 | 40749 | -0.011581 | | 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.011581 | | 1 1 3 2 | 23 27 1 2 | 160 185 | 41192 | -0.008343 | | 1 1 3 2 | 24 27 1 2 | 161 185 | 41193 | -0.011581 | | 1 1 3 2 | 29 27 1 2 | 166 185 | 41198 | -0.016327 | | 1 1 3 2 | 32 27 1 2 | 169 185 | 41201 | 0.008207 | | 1 1 3 2 | 26 30 1 2 | 163 188 | 41864 | -0.016327 | | 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | 0.016327 | | 1 1 3 2 | 26 33 1 2 | 163 191 | 42533 | -0.008207 | | 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | -0.012541 | | 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | 0.010204 | | 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | 0.015265 | | 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | 0.011682 | | 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | -0.008495 | | 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | -0.012541 | | 4 1 1 1 | 3 38 4 4 | 36 167 | 74167 | 0.008576 | | 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | -0.008451 | | 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | -0.012739 | | 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | -0.015140 | | 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.019765 | | 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.011263 | | 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | -0.008622 | | 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.018646 | | 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.013689 | | 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | 0.021427 | | 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | -0.012399 | | 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | 0.015265 | | 3 1 2 1 | 23 36 1 4 | 78 165 | 73915 | -0.009012 | | 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.035448 | | 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | 0.016150 | | 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.014722 | | 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.018646 | | 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.012703 | | 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | 0.008717 | | 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | 0.009377 | | 3 1 2 1 | 14 5 2 5 | 92 177 | 75693 | 0.008570 | | 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | -0.021427 | | 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | 0.012399 | | 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | -0.015265 | | 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | 0.012541 | | 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | 0.011555 | | 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | 0.010483 | | 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | 0.018601 | | 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | 0.021427 | | 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | -0.009822 | | 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | 0.012399 | | 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.018823 | | 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.010848 | | 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.018646 | | 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | 0.010499 | | 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.018646 | | 2 2 3 2 | 10 23 2 2 | 134 261 | 88083 | 0.009012 | | 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | -0.010204 | | 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | 0.015265 | | 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | -0.011682 | | 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | 0.008495 | | 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | -0.012541 | | 4 3 1 3 | 2 2 5 1 | 46 263 | 88289 | -0.008576 | | 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | -0.016150 | | 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.014722 | | 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.018646 | | 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.012703 | | 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | 0.008451 | | 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | 0.012739 | | 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | 0.015139 | | 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | -0.010499 | | 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.018646 | | 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.018646 | | 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.013689 | | 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.018823 | | 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | -0.008717 | | 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | -0.009377 | | 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | -0.011555 | | 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | -0.010483 | | 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.018601 | | 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.021427 | | 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | 0.009822 | | 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | 0.012399 | | 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.010848 | | 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.018646 | | 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.035448 | | 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.019765 | | 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.011263 | | 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | 0.008622 | | 2 3 3 3 | 1 12 1 1 | 102 273 | 89815 | -0.008569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.195830 Printed all double excitations greater than 0.008125 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= 0.519466 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.515818 14.036115 2 0.519506 14.136469 Converged root to diff. -0.000040 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.900768525794831 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3691 % Double Excitation Contribution : 4.6309 % ||T1||/||T2|| : 4.5381 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 | | 0.687176 | | 3 2 | 1 2 | 79 | | 0.687176 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.063820 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.056206 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.056206 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.063820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.195314 Printed all double excitations greater than 0.043039 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5417 % Double Excitation Contribution : 4.4583 % ||T1||/||T2|| : 4.6293 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 | | 0.687606 | | 3 2 | 1 2 | 79 | | -0.687606 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.053605 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.053605 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.053605 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.053605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.195491 Printed all double excitations greater than 0.042229 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.515818 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.515821 14.036192 Converged root to diff. -0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.904453641093369 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3691 % Double Excitation Contribution : 4.6309 % ||T1||/||T2|| : 4.5381 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 | | 0.687176 | | 3 2 | 1 2 | 79 | | 0.687176 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.063820 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.056206 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.056206 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.063820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.195314 Printed all double excitations greater than 0.043039 ******************************************************************************* -------------------------- 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= 0.534489 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5051282606 13.7452391749 2 0.5203935849 14.1606297798 3 0.5342336147 14.5372361480 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.915145970313233 @@ 4 2 -459.899880646001293 @@ 4 3 -459.886040616207083 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8334 % Double Excitation Contribution (+/-): 0.2179 % / 0.9487 % ||T1||/||T2|| : 9.2045 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 | | 0.697921 | | 3 2 | 1 2 | 79 | | 0.697921 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.025826 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.025826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.198830 Printed all double excitations greater than 0.021601 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6178 % Double Excitation Contribution (+/-): 0.2358 % / 1.1464 % ||T1||/||T2|| : 8.4468 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 | | -0.698639 | | 3 2 | 1 2 | 79 | | 0.698639 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.031123 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.031123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198613 Printed all double excitations greater than 0.023513 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0720 % Double Excitation Contribution (+/-): 0.1589 % / 0.7691 % ||T1||/||T2|| : 10.3324 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 | | 0.694291 | | 3 2 | 2 2 | 80 | | 0.694291 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | 0.005372 | | 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005680 | | 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | -0.005372 | | 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005680 | | 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.004598 | | 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | 0.005217 | | 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | 0.004143 | | 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.008401 | | 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.005520 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.004921 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.016944 | | 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.008430 | | 1 2 3 1 | 26 2 1 5 | 163 94 | (-) 20902 | 0.005586 | | 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | -0.005415 | | 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | 0.004223 | | 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | -0.009623 | | 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.009674 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.004921 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.016944 | | 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | 0.004223 | | 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | 0.009623 | | 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.008430 | | 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.009674 | | 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.004598 | | 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | -0.005217 | | 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | -0.004143 | | 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.008401 | | 3 1 1 2 | 2 27 5 2 | 94 185 | (-) 41126 | 0.005586 | | 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | 0.005415 | | 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.005520 | | 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | -0.005795 | | 1 1 3 2 | 35 12 2 1 | 215 127 | (-) 28313 | 0.003877 | | 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.005352 | | 1 1 3 2 | 33 14 2 1 | 213 129 | (-) 28757 | -0.003877 | | 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | 0.004435 | | 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | 0.006127 | | 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | 0.005531 | | 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | 0.004435 | | 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | 0.006127 | | 1 1 3 2 | 29 27 1 2 | 166 185 | (-) 41198 | 0.008484 | | 1 1 3 2 | 32 27 1 2 | 169 185 | (-) 41201 | -0.004320 | | 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.005352 | | 1 1 3 2 | 26 30 1 2 | 163 188 | (+) 41864 | -0.007149 | | 1 1 3 2 | 26 30 1 2 | 163 188 | (-) 41864 | 0.008484 | | 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | -0.005487 | | 1 1 3 2 | 26 33 1 2 | 163 191 | (-) 42533 | 0.004320 | | 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | -0.005795 | | 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | 0.005046 | | 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | 0.007626 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | 0.005434 | | 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | 0.007926 | | 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | 0.005837 | | 4 1 1 1 | 8 38 3 4 | 30 167 | (+) 74161 | 0.004023 | | 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | -0.004332 | | 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | -0.006419 | | 4 1 1 1 | 3 38 4 4 | 36 167 | (-) 74167 | 0.004296 | | 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | -0.004285 | | 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | 0.004400 | | 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | -0.006344 | | 4 1 1 1 | 7 40 4 4 | 40 169 | (+) 74465 | 0.004269 | | 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | -0.007627 | | 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.007275 | | 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.005778 | | 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | -0.004477 | | 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | -0.004905 | | 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | 0.017529 | | 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.005640 | | 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.006890 | | 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.006205 | | 3 1 2 1 | 18 38 2 4 | 96 167 | (-) 74227 | -0.004355 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | -0.004100 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.004582 | | 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | 0.004938 | | 3 1 2 1 | 14 5 2 5 | 92 177 | (-) 75693 | 0.004489 | | 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | 0.006240 | | 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | 0.005863 | | 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | 0.005307 | | 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | 0.009435 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | 0.006518 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.011186 | | 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | -0.005000 | | 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.006271 | | 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | 0.009488 | | 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004902 | | 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.005472 | | 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.009547 | | 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.005190 | | 2 1 3 1 | 19 3 2 5 | 143 175 | (-) 75450 | -0.003906 | | 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | 0.005046 | | 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | 0.007626 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | 0.005434 | | 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | -0.007926 | | 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | 0.005837 | | 4 3 1 3 | 7 2 4 1 | 40 263 | (+) 88283 | 0.004023 | | 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | -0.004332 | | 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | 0.006419 | | 4 3 1 3 | 2 2 5 1 | 46 263 | (-) 88289 | 0.004296 | | 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.005640 | | 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.006890 | | 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.006205 | | 4 3 1 3 | 5 3 1 1 | 5 264 | (-) 88395 | -0.004355 | | 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | -0.004285 | | 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | 0.004400 | | 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | -0.006344 | | 4 3 1 3 | 6 4 5 1 | 50 265 | (+) 88587 | 0.004269 | | 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | -0.007627 | | 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.005190 | | 4 3 1 3 | 8 11 5 1 | 52 272 | (-) 89618 | -0.003906 | | 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | -0.004905 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | -0.006240 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | 0.009488 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | -0.004100 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.004582 | | 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | 0.004938 | | 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | 0.005863 | | 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | 0.005307 | | 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | 0.009435 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | -0.006518 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.011186 | | 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | -0.005000 | | 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.006271 | | 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.005472 | | 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.009547 | | 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | 0.017529 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004902 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.007275 | | 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.005778 | | 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | -0.004477 | | 2 3 3 3 | 1 12 1 1 | 102 273 | (-) 89815 | 0.004489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.199070 Printed all double excitations greater than 0.003853 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= 0.534234 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.505128 13.745237 2 0.520393 14.160627 3 0.534234 14.537237 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.886040576746780 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8334 % Double Excitation Contribution (+/-): 0.2179 % / 0.9487 % ||T1||/||T2|| : 9.2045 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 | | 0.697921 | | 3 2 | 1 2 | 79 | | 0.697921 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.025826 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.025826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.198830 Printed all double excitations greater than 0.021601 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6178 % Double Excitation Contribution (+/-): 0.2358 % / 1.1464 % ||T1||/||T2|| : 8.4468 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 | | -0.698639 | | 3 2 | 1 2 | 79 | | 0.698639 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.031123 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.031123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198613 Printed all double excitations greater than 0.023513 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0720 % Double Excitation Contribution (+/-): 0.1589 % / 0.7691 % ||T1||/||T2|| : 10.3324 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 | | 0.694291 | | 3 2 | 2 2 | 80 | | 0.694291 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | 0.005372 | | 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005680 | | 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | -0.005372 | | 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005680 | | 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.004598 | | 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | 0.005217 | | 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | 0.004143 | | 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.008401 | | 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.005520 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.004921 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.016944 | | 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.008430 | | 1 2 3 1 | 26 2 1 5 | 163 94 | (-) 20902 | 0.005586 | | 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | -0.005415 | | 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | 0.004223 | | 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | -0.009623 | | 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.009674 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.004921 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.016944 | | 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | 0.004223 | | 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | 0.009623 | | 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.008430 | | 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.009674 | | 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.004598 | | 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | -0.005217 | | 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | -0.004143 | | 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.008401 | | 3 1 1 2 | 2 27 5 2 | 94 185 | (-) 41126 | 0.005586 | | 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | 0.005415 | | 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.005520 | | 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | -0.005795 | | 1 1 3 2 | 35 12 2 1 | 215 127 | (-) 28313 | 0.003877 | | 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.005352 | | 1 1 3 2 | 33 14 2 1 | 213 129 | (-) 28757 | -0.003877 | | 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | 0.004435 | | 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | 0.006127 | | 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | 0.005531 | | 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | 0.004435 | | 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | 0.006127 | | 1 1 3 2 | 29 27 1 2 | 166 185 | (-) 41198 | 0.008484 | | 1 1 3 2 | 32 27 1 2 | 169 185 | (-) 41201 | -0.004320 | | 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.005352 | | 1 1 3 2 | 26 30 1 2 | 163 188 | (+) 41864 | -0.007149 | | 1 1 3 2 | 26 30 1 2 | 163 188 | (-) 41864 | 0.008484 | | 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | -0.005487 | | 1 1 3 2 | 26 33 1 2 | 163 191 | (-) 42533 | 0.004320 | | 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | -0.005795 | | 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | 0.005046 | | 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | 0.007626 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | 0.005434 | | 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | 0.007926 | | 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | 0.005837 | | 4 1 1 1 | 8 38 3 4 | 30 167 | (+) 74161 | 0.004023 | | 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | -0.004332 | | 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | -0.006419 | | 4 1 1 1 | 3 38 4 4 | 36 167 | (-) 74167 | 0.004296 | | 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | -0.004285 | | 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | 0.004400 | | 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | -0.006344 | | 4 1 1 1 | 7 40 4 4 | 40 169 | (+) 74465 | 0.004269 | | 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | -0.007627 | | 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.007275 | | 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.005778 | | 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | -0.004477 | | 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | -0.004905 | | 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | 0.017529 | | 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.005640 | | 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.006890 | | 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.006205 | | 3 1 2 1 | 18 38 2 4 | 96 167 | (-) 74227 | -0.004355 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | -0.004100 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.004582 | | 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | 0.004938 | | 3 1 2 1 | 14 5 2 5 | 92 177 | (-) 75693 | 0.004489 | | 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | 0.006240 | | 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | 0.005863 | | 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | 0.005307 | | 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | 0.009435 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | 0.006518 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.011186 | | 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | -0.005000 | | 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.006271 | | 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | 0.009488 | | 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004902 | | 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.005472 | | 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.009547 | | 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.005190 | | 2 1 3 1 | 19 3 2 5 | 143 175 | (-) 75450 | -0.003906 | | 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | 0.005046 | | 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | 0.007626 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | 0.005434 | | 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | -0.007926 | | 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | 0.005837 | | 4 3 1 3 | 7 2 4 1 | 40 263 | (+) 88283 | 0.004023 | | 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | -0.004332 | | 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | 0.006419 | | 4 3 1 3 | 2 2 5 1 | 46 263 | (-) 88289 | 0.004296 | | 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.005640 | | 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.006890 | | 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.006205 | | 4 3 1 3 | 5 3 1 1 | 5 264 | (-) 88395 | -0.004355 | | 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | -0.004285 | | 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | 0.004400 | | 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | -0.006344 | | 4 3 1 3 | 6 4 5 1 | 50 265 | (+) 88587 | 0.004269 | | 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | -0.007627 | | 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.005190 | | 4 3 1 3 | 8 11 5 1 | 52 272 | (-) 89618 | -0.003906 | | 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | -0.004905 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | -0.006240 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | 0.009488 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | -0.004100 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.004582 | | 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | 0.004938 | | 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | 0.005863 | | 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | 0.005307 | | 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | 0.009435 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | -0.006518 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.011186 | | 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | -0.005000 | | 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.006271 | | 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.005472 | | 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.009547 | | 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | 0.017529 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004902 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.007275 | | 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.005778 | | 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | -0.004477 | | 2 3 3 3 | 1 12 1 1 | 102 273 | (-) 89815 | 0.004489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.199070 Printed all double excitations greater than 0.003853 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= 0.520393 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.505140 13.745570 2 0.520410 14.161071 Converged root to diff. -0.000016 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.899864437020426 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8344 % Double Excitation Contribution (+/-): 0.2177 % / 0.9479 % ||T1||/||T2|| : 9.2084 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 | | 0.697925 | | 3 2 | 1 2 | 79 | | 0.697925 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.025804 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.025804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.198831 Printed all double excitations greater than 0.021592 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6191 % Double Excitation Contribution (+/-): 0.2355 % / 1.1454 % ||T1||/||T2|| : 8.4509 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 | | -0.698644 | | 3 2 | 1 2 | 79 | | 0.698644 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.031108 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.031108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198614 Printed all double excitations greater than 0.023502 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.505140 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.505136 13.745444 Converged root to diff. 0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.915138447938091 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8344 % Double Excitation Contribution (+/-): 0.2177 % / 0.9479 % ||T1||/||T2|| : 9.2084 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 | | 0.697925 | | 3 2 | 1 2 | 79 | | 0.697925 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.025804 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.025804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.198831 Printed all double excitations greater than 0.021592 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -460.0382895696 Total MP2 energy: -460.3948087349 Total CC2 energy: -460.3959386783 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5210152 | 14.17755 | 114349.622 | 97.60 | | ^1A1 | 2 | 0.5357605 | 14.57878 | 117585.836 | 96.46 | | ^1A1 | 3 | 0.5672454 | 15.43553 | 124495.970 | 96.78 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4873984 | 13.26279 | 106971.589 | 99.40 | | ^3A1 | 2 | 0.4987254 | 13.57101 | 109457.574 | 99.29 | | ^3A1 | 3 | 0.5089192 | 13.84840 | 111694.863 | 99.22 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3628094 | 9.87255 | 79627.469 | 96.85 | | ^1B1 | 2 | 0.4388426 | 11.94151 | 96314.820 | 97.32 | | ^1B1 | 3 | 0.4879952 | 13.27902 | 107102.565 | 96.92 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3490280 | 9.49754 | 76602.800 | 99.08 | | ^3B1 | 2 | 0.4050543 | 11.02209 | 88899.150 | 99.32 | | ^3B1 | 3 | 0.4795021 | 13.04791 | 105238.537 | 99.08 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3628094 | 9.87255 | 79627.469 | 96.85 | | ^1B2 | 2 | 0.4388426 | 11.94151 | 96314.820 | 97.32 | | ^1B2 | 3 | 0.4879952 | 13.27902 | 107102.565 | 96.92 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3490280 | 9.49754 | 76602.800 | 99.08 | | ^3B2 | 2 | 0.4050543 | 11.02209 | 88899.150 | 99.32 | | ^3B2 | 3 | 0.4795021 | 13.04791 | 105238.537 | 99.08 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5210154 | 14.17755 | 114349.658 | 97.09 | | ^1A2 | 2 | 0.5246739 | 14.27710 | 115152.601 | 97.24 | | ^1A2 | 3 | 0.5650037 | 15.37453 | 124003.987 | 97.56 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5089191 | 13.84839 | 111694.839 | 99.22 | | ^3A2 | 2 | 0.5258224 | 14.30836 | 115404.679 | 99.11 | | ^3A2 | 3 | 0.5386820 | 14.65828 | 118227.041 | 99.41 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.8749234579 2 ^1A1 -459.8601781841 3 ^1A1 -459.8286932979 1 ^3A1 -459.9085402525 2 ^3A1 -459.8972132691 3 ^3A1 -459.8870194318 1 ^1B1 -460.0331292301 2 ^1B1 -459.9570960667 3 ^1B1 -459.9079434799 1 ^3B1 -460.0469106379 2 ^3B1 -459.9908843431 3 ^3B1 -459.9164366187 1 ^1B2 -460.0331292301 2 ^1B2 -459.9570960667 3 ^1B2 -459.9079434799 1 ^3B2 -460.0469106379 2 ^3B2 -459.9908843431 3 ^3B2 -459.9164366187 1 ^1A2 -459.8749232969 2 ^1A2 -459.8712648163 3 ^1A2 -459.8309349363 1 ^3A2 -459.8870195427 2 ^3A2 -459.8701162651 3 ^3A2 -459.8572566391 Total SCF energy: -460.0382895696 Total RSTAR energy: -460.3959386783 Total CCSD energy: -460.4095004377 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5180160 | 14.09593 | 113691.379 | 96.76 | | ^1A1 | 2 | 0.5320481 | 14.47777 | 116771.062 | 95.30 | | ^1A1 | 3 | 0.5641463 | 15.35120 | 123815.796 | 96.57 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4858483 | 13.22060 | 106631.369 | 99.25 | | ^3A1 | 2 | 0.4951611 | 13.47402 | 108675.297 | 99.07 | | ^3A1 | 3 | 0.5068525 | 13.79216 | 111241.254 | 99.04 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3620925 | 9.85304 | 79470.126 | 96.21 | | ^1B1 | 2 | 0.4351080 | 11.83989 | 95495.158 | 96.32 | | ^1B1 | 3 | 0.4855852 | 13.21345 | 106573.630 | 96.07 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3479755 | 9.46890 | 76371.801 | 98.94 | | ^3B1 | 2 | 0.4022321 | 10.94529 | 88279.745 | 99.13 | | ^3B1 | 3 | 0.4775286 | 12.99421 | 104805.408 | 98.91 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3620925 | 9.85304 | 79470.126 | 96.21 | | ^1B2 | 2 | 0.4351080 | 11.83989 | 95495.158 | 96.32 | | ^1B2 | 3 | 0.4855852 | 13.21345 | 106573.630 | 96.07 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3479755 | 9.46890 | 76371.801 | 98.94 | | ^3B2 | 2 | 0.4022321 | 10.94529 | 88279.745 | 99.13 | | ^3B2 | 3 | 0.4775286 | 12.99421 | 104805.408 | 98.91 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5180163 | 14.09594 | 113691.432 | 96.13 | | ^1A2 | 2 | 0.5216740 | 14.19547 | 114494.208 | 96.33 | | ^1A2 | 3 | 0.5589961 | 15.21106 | 122685.452 | 96.38 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5068518 | 13.79214 | 111241.103 | 99.04 | | ^3A2 | 2 | 0.5222293 | 14.21058 | 114616.089 | 98.86 | | ^3A2 | 3 | 0.5344891 | 14.54419 | 117306.793 | 99.19 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.8914843962 2 ^1A1 -459.8774523267 3 ^1A1 -459.8453541579 1 ^3A1 -459.9236521685 2 ^3A1 -459.9143393479 3 ^3A1 -459.9026479837 1 ^1B1 -460.0474078988 2 ^1B1 -459.9743924776 3 ^1B1 -459.9239152449 1 ^3B1 -460.0615249056 2 ^3B1 -460.0072683216 3 ^3B1 -459.9319718593 1 ^1B2 -460.0474078988 2 ^1B2 -459.9743924776 3 ^1B2 -459.9239152449 1 ^3B2 -460.0615249056 2 ^3B2 -460.0072683216 3 ^3B2 -459.9319718593 1 ^1A2 -459.8914841524 2 ^1A2 -459.8878264369 3 ^1A2 -459.8505043846 1 ^3A2 -459.9026486731 2 ^3A2 -459.8872711059 3 ^3A2 -459.8750113557 Total SCF energy: -460.0382895696 Total RSTAR energy: -460.4095004377 Total CC3 energy: -460.4202742309 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5158233 | 14.03627 | 113210.138 | 96.16 | | ^1A1 | 2 | 0.5291154 | 14.39796 | 116127.415 | 94.03 | | ^1A1 | 3 | 0.5616401 | 15.28301 | 123265.763 | 94.67 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4850111 | 13.19782 | 106447.621 | 99.10 | | ^3A1 | 2 | 0.4941598 | 13.44677 | 108455.532 | 98.86 | | ^3A1 | 3 | 0.5051531 | 13.74592 | 110868.296 | 98.84 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3596493 | 9.78656 | 78933.904 | 95.39 | | ^1B1 | 2 | 0.4334111 | 11.79372 | 95122.734 | 95.73 | | ^1B1 | 3 | 0.4829324 | 13.14126 | 105991.412 | 95.22 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3462819 | 9.42281 | 76000.086 | 98.70 | | ^3B1 | 2 | 0.4014158 | 10.92308 | 88100.588 | 98.98 | | ^3B1 | 3 | 0.4754351 | 12.93725 | 104345.935 | 98.65 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3596493 | 9.78656 | 78933.904 | 95.39 | | ^1B2 | 2 | 0.4334111 | 11.79372 | 95122.734 | 95.73 | | ^1B2 | 3 | 0.4829324 | 13.14126 | 105991.412 | 95.22 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3462819 | 9.42281 | 76000.086 | 98.70 | | ^3B2 | 2 | 0.4014158 | 10.92308 | 88100.588 | 98.98 | | ^3B2 | 3 | 0.4754351 | 12.93725 | 104345.935 | 98.65 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5158206 | 14.03619 | 113209.533 | 95.37 | | ^1A2 | 2 | 0.5195057 | 14.13647 | 114018.322 | 95.54 | | ^1A2 | 3 | 0.5579863 | 15.18358 | 122463.826 | 95.87 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5051358 | 13.74544 | 110864.489 | 98.83 | | ^3A2 | 2 | 0.5204098 | 14.16107 | 114216.747 | 98.62 | | ^3A2 | 3 | 0.5342337 | 14.53724 | 117250.733 | 99.07 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.9044508842 2 ^1A1 -459.8911587900 3 ^1A1 -459.8586340836 1 ^3A1 -459.9352631799 2 ^3A1 -459.9261144631 3 ^3A1 -459.9151211004 1 ^1B1 -460.0606249004 2 ^1B1 -459.9868631626 3 ^1B1 -459.9373418213 1 ^3B1 -460.0739923554 2 ^3B1 -460.0188584133 3 ^3B1 -459.9448391630 1 ^1B2 -460.0606249004 2 ^1B2 -459.9868631626 3 ^1B2 -459.9373418213 1 ^3B2 -460.0739923554 2 ^3B2 -460.0188584133 3 ^3B2 -459.9448391630 1 ^1A2 -459.9044536411 2 ^1A2 -459.9007685258 3 ^1A2 -459.8622879773 1 ^3A2 -459.9151384479 2 ^3A2 -459.8998644370 3 ^3A2 -459.8860405767 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 49764.930 38000.594 Date and time (Linux) : Thu Jan 23 05:43:25 2020 Host name : nazare092.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 13 hours 49 minutes 29 seconds Total wall time used in DALTON: 10 hours 33 minutes 22 seconds Date and time (Linux) : Thu Jan 23 05:43:25 2020 Host name : nazare092.cluster