************************************************************************ *************** 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 19:04:33 2020 Host name : nazare074.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/HCl/QZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=1.0 Atoms=1 H 0.0000000 0.0000000000 0.000 Charge=17.0 Atoms=1 Cl 0.00000000 0.0000000000 1.300 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 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 0.03641727 Isotope 1 1 : 0.00000000 0.00000000 -1.26358273 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 -1.2635827271 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0364172729 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 H z 3 2 Cl z 6 Symmetry B1 ( 2) 3 H x 1 4 Cl x 4 Symmetry B2 ( 3) 5 H y 2 6 Cl y 5 Interatomic separations (in Angstrom): -------------------------------------- H Cl ------ ------ H : 0.000000 Cl : 0.687930 0.000000 Max interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 1 0 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Cl H 0.687930 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 0.463590 0.000000 1.000000 0.000000 IC 0.463590 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 1090141.24 MHz ( 36.363198 cm-1) @ Nuclear repulsion energy : 13.076923076923 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 -0.64448909 -1.63812776 -5.46420604 Time used in DERHAM is 0.12 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 4120188 ( 22.9% ) HERMIT - Megabytes written: 47.178 Time used in TWOINT is 1.86 seconds Total CPU time used in HERMIT: 2.18 seconds Total wall time used in HERMIT: 0.56 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 -104.885308 -10.722952 -8.077333 -2.649334 -0.636501 -0.243551 -0.222224 -0.029975 -0.008969 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 19:04:34 2020 Host name : nazare074.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 109 | 48 25 25 11 @ Number of basis functions 109 | 48 25 25 11 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 5 2 2 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.79 seconds WALL time used in FORMSUP is 0.21 seconds @ 1 -458.962048599 2.89D+00 -4.59D+02 5 2 2 0 Virial theorem: -V/T = 1.998658 @ MULPOP H 0.65; Cl -0.65; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -459.309901767 7.26D-01 -3.48D-01 5 2 2 0 Virial theorem: -V/T = 1.990775 @ MULPOP H -0.20; Cl 0.20; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -459.329955411 1.59D-01 -2.01D-02 5 2 2 0 Virial theorem: -V/T = 1.993084 @ MULPOP H -0.26; Cl 0.26; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -459.332215359 3.87D-02 -2.26D-03 5 2 2 0 Virial theorem: -V/T = 1.992764 @ MULPOP H -0.28; Cl 0.28; ----------------------------------------------------------------------------- @ 5 -459.332395185 6.61D-03 -1.80D-04 5 2 2 0 Virial theorem: -V/T = 1.992782 @ MULPOP H -0.28; Cl 0.28; ----------------------------------------------------------------------------- @ 6 -459.332401969 1.64D-03 -6.78D-06 5 2 2 0 Virial theorem: -V/T = 1.992779 @ MULPOP H -0.29; Cl 0.29; ----------------------------------------------------------------------------- @ 7 -459.332402410 3.18D-04 -4.40D-07 5 2 2 0 Virial theorem: -V/T = 1.992780 @ MULPOP H -0.29; Cl 0.29; ----------------------------------------------------------------------------- @ 8 -459.332402424 7.56D-05 -1.39D-08 5 2 2 0 Virial theorem: -V/T = 1.992779 @ MULPOP H -0.29; Cl 0.29; ----------------------------------------------------------------------------- @ 9 -459.332402424 6.60D-06 -5.17D-10 5 2 2 0 Virial theorem: -V/T = 1.992780 @ MULPOP H -0.29; Cl 0.29; ----------------------------------------------------------------------------- @ 10 -459.332402424 6.60D-07 -4.04D-12 5 2 2 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -459.332402424026 6.60D-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 -104.80057092 -10.57965041 -8.06275458 -1.30550477 -0.71658796 0.11853138 0.22641974 0.31883564 0.50790323 0.52475884 0.72922788 0.93993108 0.95425373 1.26803975 1.45681849 1.51254474 1.70778119 1.81505782 2.17203424 2.32434712 2.59768018 2.66378736 3.08106599 3.87671531 3.92620771 2 B1 -8.03086188 -0.49491470 0.28831138 0.46918308 0.89921913 1.08939923 1.34011931 1.54645346 1.84341208 2.29124836 2.44455365 3.59476923 3.90179657 3.92544560 4.27622922 4.48389494 5.31829383 5.63275326 6.82112225 7.50861121 8.17575284 9.18348053 3 B2 -8.03086188 -0.49491470 0.28831138 0.46918308 0.89921913 1.08939923 1.34011931 1.54645346 1.84341208 2.29124836 2.44455365 3.59476923 3.90179657 3.92544560 4.27622922 4.48389494 5.31829383 5.63275326 6.82112225 7.50861121 8.17575284 9.18348053 4 A2 0.50790323 1.45681849 1.51254474 2.66378736 3.92620771 3.99251827 4.19842290 4.65959941 7.71986449 8.69410700 9.39879766 E(LUMO) : 0.11853138 au (symmetry 1) - E(HOMO) : -0.49491470 au (symmetry 3) ------------------------------------------ gap : 0.61344608 au --- Writing SIRIFC interface file CPU and wall time for SCF : 1.347 0.353 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -459.332402424026 @ Nuclear repulsion: 13.076923076923 @ Electronic energy: -472.409325500949 @ Final gradient norm: 0.000000659674 Date and time (Linux) : Wed Jan 22 19:04:34 2020 Host name : nazare074.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 22Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :s -0.0001 0.0463 0.0972 -1.2149 -0.9070 -0.1198 -0.3401 2 H :s -0.0014 -0.0037 0.0081 0.0150 -0.0514 -1.2308 -3.5845 3 H :s -0.0004 -0.0389 -0.0552 0.4946 0.3156 -1.3991 -19.8373 4 H :s 0.0000 -0.0145 -0.0279 0.3606 0.2875 5.1687 -1.0969 5 H :pz 0.0003 0.0038 0.0056 -0.0024 0.0132 0.1240 0.0240 6 H :pz -0.0014 0.0021 0.0213 -0.1386 -0.1639 -0.9705 -1.3352 7 H :pz -0.0001 -0.0030 0.0015 -0.0263 0.0003 0.0678 -4.3411 11 H :dxx -0.0001 -0.0003 0.0002 -0.0002 0.0022 0.0166 -0.1000 12 H :dyy -0.0001 -0.0003 0.0002 -0.0002 0.0022 0.0166 -0.1000 13 H :dzz -0.0002 0.0004 0.0041 -0.0221 -0.0175 -0.0092 -0.3187 14 H :fxxz 0.0001 0.0001 -0.0009 0.0062 0.0091 0.0539 0.0205 15 H :fyyz 0.0001 0.0001 -0.0009 0.0062 0.0091 0.0539 0.0205 16 H :fzzz 0.0001 0.0004 0.0001 0.0046 0.0085 0.0587 0.0273 17 Cl :s -1.0001 0.0004 0.0000 0.0003 0.0002 -0.0025 0.0005 18 Cl :s -0.0011 1.0109 -0.0124 0.0177 0.0068 -0.0525 0.0160 19 Cl :s -0.0025 0.0381 0.0141 -0.8732 0.4156 -0.3672 0.1767 20 Cl :s -0.0000 -0.0184 -0.0297 0.1283 0.1690 2.0744 -0.6241 21 Cl :s 0.0028 0.0294 0.0008 0.1179 -0.0135 2.2537 18.6164 22 Cl :s 0.0006 -0.0043 -0.0054 0.1007 0.1299 -11.1309 0.2398 23 Cl :pz 0.0030 0.0014 -0.9703 -0.0253 -0.0199 -0.1528 0.0708 24 Cl :pz 0.0098 0.0477 0.0888 0.3989 0.8845 -0.4640 0.4935 25 Cl :pz -0.0065 -0.0187 -0.0199 -0.0977 -0.0651 0.4641 -2.2877 26 Cl :pz -0.0057 -0.0418 -0.0658 -0.2156 -0.2351 -3.1462 -6.0924 27 Cl :pz -0.0022 -0.0113 -0.0193 -0.0819 -0.1027 1.7599 -2.9964 28 Cl :dxx 0.0003 -0.0059 -0.0031 0.0208 0.0280 0.0347 0.0199 29 Cl :dyy 0.0003 -0.0059 -0.0031 0.0208 0.0280 0.0347 0.0199 30 Cl :dzz 0.0003 -0.0016 0.0012 -0.0467 -0.0573 0.0118 -0.0770 31 Cl :dxx -0.0002 0.0026 0.0069 -0.0300 -0.0249 0.1966 -0.3809 32 Cl :dyy -0.0002 0.0026 0.0069 -0.0300 -0.0249 0.1966 -0.3809 33 Cl :dzz 0.0002 -0.0150 -0.0198 0.1059 0.1430 0.7043 0.8686 34 Cl :dxx 0.0000 -0.0018 -0.0000 0.0049 0.0181 1.2213 0.8995 35 Cl :dyy 0.0000 -0.0018 -0.0000 0.0049 0.0181 1.2213 0.8995 36 Cl :dzz 0.0001 0.0002 0.0017 -0.0080 -0.0183 1.2533 2.6028 37 Cl :fxxz 0.0002 0.0010 0.0012 -0.0011 -0.0024 0.0245 0.0085 38 Cl :fyyz 0.0002 0.0010 0.0012 -0.0011 -0.0024 0.0245 0.0085 39 Cl :fzzz 0.0002 0.0013 0.0020 0.0033 0.0008 -0.0254 -0.0728 40 Cl :fxxz 0.0001 0.0013 0.0023 0.0079 0.0118 0.3256 -0.1564 41 Cl :fyyz 0.0001 0.0013 0.0023 0.0079 0.0118 0.3256 -0.1564 42 Cl :fzzz 0.0000 0.0013 0.0026 0.0114 0.0164 0.2717 -0.3825 43 Cl :g500 0.0000 -0.0009 -0.0008 0.0041 0.0053 0.0108 0.0047 44 Cl :g500 0.0001 -0.0019 -0.0016 0.0082 0.0107 0.0216 0.0095 45 Cl :g500 0.0000 -0.0002 0.0007 -0.0056 -0.0072 -0.0037 -0.0551 46 Cl :g500 0.0000 -0.0009 -0.0008 0.0041 0.0053 0.0108 0.0047 47 Cl :g500 0.0000 -0.0002 0.0007 -0.0056 -0.0072 -0.0037 -0.0551 48 Cl :g500 0.0000 0.0007 0.0014 -0.0111 -0.0136 -0.0030 -0.0385 Orbital 8 9 10 11 12 13 14 1 H :s 0.2160 -0.0000 -0.0845 0.8297 -1.0255 -1.1211 -0.9429 2 H :s -3.5291 -0.0000 -0.8827 -10.7236 -13.8490 -3.1426 -5.2967 3 H :s -10.3532 -0.0000 10.5993 -54.0315 -51.1872 0.4572 -50.6952 4 H :s 4.8690 -0.0000 6.7302 -0.4529 3.2738 1.0905 -5.3315 5 H :pz 0.1270 -0.0000 0.3096 0.5636 0.6093 0.5813 0.0440 6 H :pz -1.7217 0.0000 -1.8168 -4.5769 -6.7256 -1.5421 -0.8064 7 H :pz -2.8638 -0.0000 3.1850 -8.4185 -12.3871 4.0491 -14.0087 8 H :dxx 0.0010 -0.0026 0.0054 0.0237 0.0061 -0.0143 -0.0113 9 H :dyy 0.0010 0.0026 0.0054 0.0237 0.0061 -0.0143 -0.0113 10 H :dzz -0.0402 0.0000 -0.0047 -0.0119 -0.1129 -0.0361 -0.0290 11 H :dxx -0.2135 0.0239 0.1521 -0.4820 -0.8827 -0.7347 -0.8198 12 H :dyy -0.2135 -0.0239 0.1521 -0.4820 -0.8827 -0.7347 -0.8198 13 H :dzz -0.4980 0.0000 0.1139 -0.4468 -1.8108 -0.1541 -1.2450 14 H :fxxz 0.0544 0.0026 0.1196 0.2299 0.2448 0.1969 -0.0026 15 H :fyyz 0.0544 -0.0026 0.1196 0.2299 0.2448 0.1969 -0.0026 16 H :fzzz 0.0431 -0.0000 0.1284 0.2627 0.2233 0.1903 -0.0271 17 Cl :s -0.0110 0.0000 -0.0090 0.0079 -0.0169 -0.0033 0.0260 18 Cl :s -0.1895 0.0000 -0.1518 0.1480 -0.3135 -0.0521 0.5295 19 Cl :s -0.3338 0.0000 -0.0939 0.4665 -1.2900 -0.0881 1.9438 20 Cl :s 5.1078 -0.0000 8.0210 -6.0850 8.7867 -0.7308 -19.9035 21 Cl :s 12.6739 0.0000 -10.6828 51.6690 48.0292 1.1680 66.5599 22 Cl :s -22.6967 0.0000 -24.5776 3.8932 -24.2318 -1.7639 28.0714 23 Cl :pz -0.0624 -0.0000 -0.3028 -0.4325 -0.2332 -0.4429 0.1987 24 Cl :pz -0.0317 -0.0000 -1.3044 -1.8488 -1.1635 -1.2548 0.4547 25 Cl :pz -1.2028 0.0000 1.3552 0.4550 -4.0808 6.9312 -2.7077 26 Cl :pz -6.1753 -0.0000 -0.7712 -33.4539 -29.6068 -22.8147 -19.9427 27 Cl :pz 1.6608 0.0000 4.0206 -2.1581 0.3090 1.5462 -4.0338 28 Cl :dxx 0.0555 -0.0714 0.1645 -0.1659 0.1814 0.0081 -0.2293 29 Cl :dyy 0.0555 0.0714 0.1645 -0.1659 0.1814 0.0081 -0.2293 30 Cl :dzz 0.2517 -0.0000 -0.0246 0.0935 0.1816 0.1715 -0.3664 31 Cl :dxx 0.4880 -0.0538 0.9508 -1.2041 0.2662 0.1284 -3.0464 32 Cl :dyy 0.4880 0.0538 0.9508 -1.2041 0.2662 0.1284 -3.0464 33 Cl :dzz 1.0854 -0.0000 1.8381 1.1605 3.4172 -0.6786 -2.8228 34 Cl :dxx 3.2723 -0.4888 2.8968 0.8896 5.9945 -0.3617 -3.3545 35 Cl :dyy 3.2723 0.4888 2.8968 0.8896 5.9945 -0.3617 -3.3545 36 Cl :dzz 4.4170 0.0000 1.2838 6.9849 11.0435 2.4360 1.7841 37 Cl :fxxz 0.0391 0.0035 0.0449 0.1018 0.1065 0.0581 -0.0379 38 Cl :fyyz 0.0391 -0.0035 0.0449 0.1018 0.1065 0.0581 -0.0379 39 Cl :fzzz -0.0238 -0.0000 -0.0337 -0.1578 -0.1085 0.1180 0.0292 40 Cl :fxxz 0.2019 0.0208 0.6127 1.5264 0.8544 2.4331 -0.3211 41 Cl :fyyz 0.2019 -0.0208 0.6127 1.5264 0.8544 2.4331 -0.3211 42 Cl :fzzz 0.0497 0.0000 0.6701 0.6010 0.1531 1.9261 -0.6709 43 Cl :g500 0.0221 0.0077 0.0461 -0.0473 0.0500 -0.0129 -0.0853 44 Cl :g500 0.0442 -0.0000 0.0923 -0.0946 0.1000 -0.0259 -0.1706 45 Cl :g500 0.0566 0.0014 0.0204 -0.1233 0.0227 0.0944 -0.1369 46 Cl :g500 0.0221 -0.0077 0.0461 -0.0473 0.0500 -0.0129 -0.0853 47 Cl :g500 0.0566 -0.0014 0.0204 -0.1233 0.0227 0.0944 -0.1369 48 Cl :g500 0.0450 0.0000 -0.0154 0.0189 0.0147 0.1294 -0.0656 Orbital 15 11 H :dxx 0.1111 12 H :dyy -0.1111 14 H :fxxz 0.0139 15 H :fyyz -0.0139 28 Cl :dxx 0.4521 29 Cl :dyy -0.4521 31 Cl :dxx -0.8268 32 Cl :dyy 0.8268 34 Cl :dxx -0.5256 35 Cl :dyy 0.5256 40 Cl :fxxz 0.0848 41 Cl :fyyz -0.0848 43 Cl :g500 0.1484 45 Cl :g500 0.1295 46 Cl :g500 -0.1484 47 Cl :g500 -0.1295 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :px -0.0012 -0.0187 -0.2695 -0.2847 0.0312 0.8323 0.6687 2 H :px 0.0005 0.0126 1.2483 0.6750 1.4601 -4.3557 -1.7600 3 H :px -0.0001 -0.0234 0.1110 -0.9081 7.1450 -2.2289 0.9540 4 H :dxz -0.0009 -0.0037 -0.0011 -0.0176 0.0761 -0.0235 0.0431 5 H :dxz -0.0002 -0.0013 0.2033 -0.2067 1.2773 -0.9210 0.5940 6 H :fxxx 0.0000 -0.0029 -0.0948 -0.1038 0.0068 0.3025 0.2636 7 H :fxyy 0.0000 -0.0029 -0.0948 -0.1038 0.0068 0.3025 0.2636 8 H :fxzz -0.0004 -0.0036 -0.0944 -0.1162 0.1016 0.2809 0.3086 9 Cl :px -0.9802 0.0066 -0.9437 0.1870 -0.0880 2.4393 -0.3262 10 Cl :px 0.0654 -0.9684 -3.7187 0.7106 -0.4572 7.6728 -1.0320 11 Cl :px -0.0372 -0.0115 4.5243 -0.6832 -0.7463 -12.8926 1.5186 12 Cl :px -0.0405 0.0269 -9.0132 2.0158 -6.0470 28.4680 -4.8256 13 Cl :px -0.0142 -0.0102 3.0737 -0.2693 -0.4332 -4.0536 0.4664 14 Cl :dxz 0.0065 0.0212 0.0460 0.1872 0.0702 -0.0139 0.7525 15 Cl :dxz -0.0199 -0.0323 0.1582 -0.3928 1.7942 -1.1062 -0.2838 16 Cl :dxz 0.0004 0.0099 0.0966 0.5951 3.5105 -1.2330 -0.8407 17 Cl :fxxx 0.0019 0.0002 0.0284 -0.0105 0.0286 -0.0987 0.0455 18 Cl :fxyy 0.0019 0.0002 0.0284 -0.0105 0.0286 -0.0987 0.0455 19 Cl :fxzz 0.0017 -0.0014 -0.0131 0.0407 -0.1720 0.0573 -0.1278 20 Cl :fxxx 0.0012 -0.0017 1.1394 -0.2096 0.2489 -3.5419 0.6004 21 Cl :fxyy 0.0012 -0.0017 1.1394 -0.2096 0.2489 -3.5419 0.6004 22 Cl :fxzz 0.0011 -0.0063 1.0322 -0.1641 -0.4721 -3.0071 0.5009 23 Cl :g500 0.0020 0.0046 0.0129 0.0246 -0.0781 0.0128 0.1815 24 Cl :g500 0.0020 0.0046 0.0129 0.0246 -0.0781 0.0128 0.1815 25 Cl :g500 0.0020 0.0045 0.0313 0.0098 0.0152 -0.0669 0.2241 Orbital 8 9 10 11 12 1 H :px 0.0000 -0.9266 0.2017 -1.5043 -0.1512 2 H :px -0.0000 6.0445 -0.3940 4.1141 -4.6101 3 H :px -0.0000 6.6282 0.2244 -3.2232 -3.7472 4 H :dxz 0.0000 0.0931 0.0566 -0.1003 -0.2009 5 H :dxz -0.0000 1.6038 0.4044 -2.4213 -2.4240 6 H :fxxx -0.0024 -0.3148 0.0584 -0.5235 -0.0984 7 H :fxyy 0.0072 -0.3148 0.0584 -0.5235 -0.0984 8 H :fxzz 0.0000 -0.2624 0.1299 -0.7507 -0.2099 9 Cl :px 0.0000 0.6921 0.8882 0.5660 -1.0592 10 Cl :px 0.0000 2.3828 4.2465 2.0982 -3.4031 11 Cl :px -0.0000 -2.6741 -11.4511 -1.9886 6.0142 12 Cl :px 0.0000 -7.9083 30.2083 10.8376 2.2281 13 Cl :px -0.0000 -0.8475 -2.6308 -0.7391 1.0776 14 Cl :dxz -0.0000 -0.0327 -0.0302 0.5635 0.0823 15 Cl :dxz 0.0000 2.4150 0.5999 -3.6471 -3.0703 16 Cl :dxz -0.0000 3.4930 -0.0536 -0.6855 -1.0747 17 Cl :fxxx -0.0209 0.0471 -0.1616 -0.1253 -0.0063 18 Cl :fxyy 0.0628 0.0471 -0.1616 -0.1253 -0.0063 19 Cl :fxzz 0.0000 -0.2346 -0.2441 0.3067 0.2640 20 Cl :fxxx 0.2169 0.5306 -4.1222 -1.2210 0.0811 21 Cl :fxyy -0.6508 0.5306 -4.1222 -1.2210 0.0811 22 Cl :fxzz -0.0000 -1.6630 -4.0151 -1.6038 1.4607 23 Cl :g500 -0.0026 -0.0815 -0.0443 0.3167 -0.0766 24 Cl :g500 0.0078 -0.0815 -0.0443 0.3167 -0.0766 25 Cl :g500 -0.0000 0.1062 -0.0392 0.2664 -0.2913 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :py -0.0012 -0.0187 -0.2695 -0.2847 0.0312 0.8323 0.6687 2 H :py 0.0005 0.0126 1.2483 0.6750 1.4601 -4.3557 -1.7600 3 H :py -0.0001 -0.0234 0.1110 -0.9081 7.1450 -2.2289 0.9540 4 H :dyz -0.0009 -0.0037 -0.0011 -0.0176 0.0761 -0.0235 0.0431 5 H :dyz -0.0002 -0.0013 0.2033 -0.2067 1.2773 -0.9210 0.5940 6 H :fxxy 0.0000 -0.0029 -0.0948 -0.1038 0.0068 0.3025 0.2636 7 H :fyyy 0.0000 -0.0029 -0.0948 -0.1038 0.0068 0.3025 0.2636 8 H :fyzz -0.0004 -0.0036 -0.0944 -0.1162 0.1016 0.2809 0.3086 9 Cl :py -0.9802 0.0066 -0.9437 0.1870 -0.0880 2.4393 -0.3262 10 Cl :py 0.0654 -0.9684 -3.7187 0.7106 -0.4572 7.6728 -1.0320 11 Cl :py -0.0372 -0.0115 4.5243 -0.6832 -0.7463 -12.8926 1.5186 12 Cl :py -0.0405 0.0269 -9.0132 2.0158 -6.0470 28.4680 -4.8256 13 Cl :py -0.0142 -0.0102 3.0737 -0.2693 -0.4332 -4.0536 0.4664 14 Cl :dyz 0.0065 0.0212 0.0460 0.1872 0.0702 -0.0139 0.7525 15 Cl :dyz -0.0199 -0.0323 0.1582 -0.3928 1.7942 -1.1062 -0.2838 16 Cl :dyz 0.0004 0.0099 0.0966 0.5951 3.5105 -1.2330 -0.8407 17 Cl :fxxy 0.0019 0.0002 0.0284 -0.0105 0.0286 -0.0987 0.0455 18 Cl :fyyy 0.0019 0.0002 0.0284 -0.0105 0.0286 -0.0987 0.0455 19 Cl :fyzz 0.0017 -0.0014 -0.0131 0.0407 -0.1720 0.0573 -0.1278 20 Cl :fxxy 0.0012 -0.0017 1.1394 -0.2096 0.2489 -3.5419 0.6004 21 Cl :fyyy 0.0012 -0.0017 1.1394 -0.2096 0.2489 -3.5419 0.6004 22 Cl :fyzz 0.0011 -0.0063 1.0322 -0.1641 -0.4721 -3.0071 0.5009 23 Cl :g500 0.0020 0.0046 0.0129 0.0246 -0.0781 0.0128 0.1815 24 Cl :g500 0.0020 0.0046 0.0129 0.0246 -0.0781 0.0128 0.1815 25 Cl :g500 0.0020 0.0045 0.0313 0.0098 0.0152 -0.0669 0.2241 Orbital 8 9 10 11 12 1 H :py 0.0000 -0.9266 0.2017 -1.5043 -0.1512 2 H :py -0.0000 6.0445 -0.3940 4.1141 -4.6101 3 H :py 0.0000 6.6282 0.2244 -3.2232 -3.7472 4 H :dyz 0.0000 0.0931 0.0566 -0.1003 -0.2009 5 H :dyz -0.0000 1.6038 0.4044 -2.4213 -2.4240 6 H :fxxy 0.0072 -0.3148 0.0584 -0.5235 -0.0984 7 H :fyyy -0.0024 -0.3148 0.0584 -0.5235 -0.0984 8 H :fyzz 0.0000 -0.2624 0.1299 -0.7507 -0.2099 9 Cl :py 0.0000 0.6921 0.8882 0.5660 -1.0592 10 Cl :py 0.0000 2.3828 4.2465 2.0982 -3.4031 11 Cl :py -0.0000 -2.6741 -11.4511 -1.9886 6.0142 12 Cl :py -0.0000 -7.9083 30.2083 10.8376 2.2281 13 Cl :py -0.0000 -0.8475 -2.6308 -0.7391 1.0776 14 Cl :dyz 0.0000 -0.0327 -0.0302 0.5635 0.0823 15 Cl :dyz -0.0000 2.4150 0.5999 -3.6471 -3.0703 16 Cl :dyz 0.0000 3.4930 -0.0536 -0.6855 -1.0747 17 Cl :fxxy 0.0628 0.0471 -0.1616 -0.1253 -0.0063 18 Cl :fyyy -0.0209 0.0471 -0.1616 -0.1253 -0.0063 19 Cl :fyzz 0.0000 -0.2346 -0.2441 0.3067 0.2640 20 Cl :fxxy -0.6508 0.5306 -4.1222 -1.2210 0.0811 21 Cl :fyyy 0.2169 0.5306 -4.1222 -1.2210 0.0811 22 Cl :fyzz 0.0000 -1.6630 -4.0151 -1.6038 1.4607 23 Cl :g500 0.0078 -0.0815 -0.0443 0.3167 -0.0766 24 Cl :g500 -0.0026 -0.0815 -0.0443 0.3167 -0.0766 25 Cl :g500 -0.0000 0.1062 -0.0392 0.2664 -0.2913 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :dxy 0.0052 0.0058 0.0105 -0.0805 0.0000 0.0058 -0.0870 2 H :dxy -0.0479 -0.2221 -0.3300 2.6993 0.0000 0.1166 -0.5591 3 H :fxyz -0.0051 -0.0277 -0.0268 0.2736 0.0000 0.0307 -0.0795 4 Cl :dxy 0.1427 -0.9042 0.0724 -0.2581 0.0000 -0.3646 -0.0084 5 Cl :dxy 0.1076 1.6535 -0.0485 -0.6027 -0.0000 -2.5288 0.0757 6 Cl :dxy 0.9777 1.0512 -0.0273 -0.3433 0.0000 -0.6133 0.0106 7 Cl :fxyz -0.0071 -0.0178 0.0615 0.2771 0.0000 0.0758 0.9543 8 Cl :fxyz -0.0415 -0.1696 -1.2264 1.3541 -0.0000 0.0282 -0.8714 9 Cl :g500 -0.0154 -0.2968 0.0203 -0.0424 -0.2887 0.4510 -0.0345 10 Cl :g500 -0.0154 -0.2968 0.0203 -0.0424 0.2887 0.4510 -0.0345 11 Cl :g500 -0.0029 -0.2590 0.0901 -0.3213 0.0000 0.2604 0.4889 Orbital 8 9 10 1 H :dxy 0.1211 -0.5338 0.1503 2 H :dxy 2.3294 2.2580 0.3639 3 H :fxyz 0.3860 1.5620 0.2456 4 Cl :dxy 0.0745 0.4428 -7.3323 5 Cl :dxy -0.8218 -4.2011 25.2033 6 Cl :dxy -0.1482 -0.1326 -0.3503 7 Cl :fxyz 1.1434 0.9123 0.2568 8 Cl :fxyz 0.7642 0.7078 0.1144 9 Cl :g500 0.0821 0.3464 -2.5801 10 Cl :g500 0.0821 0.3464 -2.5801 11 Cl :g500 -1.0941 -0.0277 -2.7207 Total CPU time used in SIRIUS : 1.41 seconds Total wall time used in SIRIUS : 0.37 seconds Date and time (Linux) : Wed Jan 22 19:04:34 2020 Host name : nazare074.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 307 Number of t2 amplitudes : 108108 Total number of amplitudes in ccsd : 108415 Iter. 1: Coupled cluster MP2 energy : -459.6967284272231495 Iter. 1: Coupled cluster CC2 energy : -459.6966994763783987 Iter. 2: Coupled cluster CC2 energy : -459.6978555694483362 Iter. 3: Coupled cluster CC2 energy : -459.6979309986159024 Iter. 4: Coupled cluster CC2 energy : -459.6978825736185854 Iter. 5: Coupled cluster CC2 energy : -459.6978848799348043 Iter. 6: Coupled cluster CC2 energy : -459.6978859921173353 Iter. 7: Coupled cluster CC2 energy : -459.6978858747551726 Iter. 8: Coupled cluster CC2 energy : -459.6978858383836268 Iter. 9: Coupled cluster CC2 energy : -459.6978858424792520 CC2 energy converged to within 0.10D-07 is -459.697885842479 Final 2-norm of the CC vector function: 1.77045061D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.3324024240 Total MP2 energy: -459.6967284272 Total CC2 energy: -459.6978858425 +--------------------------------------------+ ! 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 0.5254900900 14.2993127376 2 0.5674440091 15.4409369490 3 0.5732499475 15.5989245705 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.172395752477939 @@ 1 2 -459.130441833390478 @@ 1 3 -459.124635894950700 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6734 % Double Excitation Contribution : 2.3266 % ||T1||/||T2|| : 6.4793 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 | | -0.693556 | | 3 3 | 1 2 | 285 | | 0.693556 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.047628 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.047628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.197660 Printed all double excitations greater than 0.030506 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9660 % Double Excitation Contribution : 3.0340 % ||T1||/||T2|| : 5.6533 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 | | -0.517511 | | 1 1 | 2 5 | 174 | | -0.211569 | | 2 2 | 1 2 | 239 | | 0.557003 | | 3 3 | 1 2 | 285 | | 0.557003 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.036001 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.036001 | | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.040793 | | 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.063152 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.040793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.196943 Printed all double excitations greater than 0.034836 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6561 % Double Excitation Contribution : 4.3439 % ||T1||/||T2|| : 4.6926 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 | | 0.818491 | | 2 2 | 1 2 | 239 | | 0.342798 | | 3 3 | 1 2 | 285 | | 0.342798 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.051164 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.051164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.195608 Printed all double excitations greater than 0.041684 -------------------------- 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 0.4924941782 13.4014483031 2 0.5135759798 13.9751133078 3 0.5250970070 14.2886164063 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.205391664318313 @@ 1 2 -459.184309862661735 @@ 1 3 -459.172788835429969 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4227 % Double Excitation Contribution (+/-): 0.2341 % / 0.3432 % ||T1||/||T2|| : 13.1235 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 | | 0.666805 | | 3 3 | 1 2 | 285 | | 0.666805 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.028666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9434 Printed all single excitations greater than 0.199422 Printed all double excitations greater than 0.015196 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2467 % Double Excitation Contribution (+/-): 0.1857 % / 0.5676 % ||T1||/||T2|| : 11.4781 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 | | 0.692330 | | 3 3 | 1 2 | 285 | | -0.692330 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.035999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.199245 Printed all double excitations greater than 0.017359 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4722 % Double Excitation Contribution (+/-): 0.1566 % / 0.3712 % ||T1||/||T2|| : 13.7286 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 | | -0.660777 | | 3 3 | 2 2 | 286 | | -0.660777 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | -0.003137 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | 0.004620 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | 0.003414 | | 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | 0.003276 | | 2 1 2 1 | 2 4 2 4 | 240 133 | (+) 28813 | 0.004583 | | 2 1 2 1 | 2 5 2 4 | 240 134 | (-) 28814 | -0.005832 | | 2 1 2 1 | 2 9 2 4 | 240 138 | (-) 28818 | -0.003195 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.004484 | | 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | 0.003369 | | 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | -0.002961 | | 2 1 2 1 | 1 2 2 5 | 239 174 | (-) 28615 | -0.003083 | | 2 1 2 1 | 2 2 2 5 | 240 174 | (-) 28854 | 0.006323 | | 2 1 2 1 | 5 2 2 5 | 243 174 | (+) 29577 | 0.003243 | | 2 1 2 1 | 5 2 2 5 | 243 174 | (-) 29577 | -0.002960 | | 2 1 2 1 | 2 3 2 5 | 240 175 | (+) 28855 | -0.003803 | | 2 1 2 1 | 2 3 2 5 | 240 175 | (-) 28855 | -0.003011 | | 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | 0.003729 | | 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | -0.003979 | | 2 1 2 1 | 7 3 2 5 | 245 175 | (+) 30065 | -0.003342 | | 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | 0.004309 | | 2 1 2 1 | 2 4 2 5 | 240 176 | (+) 28856 | -0.002992 | | 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | -0.003221 | | 2 1 2 1 | 3 5 2 5 | 241 177 | (-) 29097 | 0.004312 | | 2 1 2 1 | 7 5 2 5 | 245 177 | (-) 30067 | -0.003534 | | 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | -0.003995 | | 2 1 2 1 | 5 8 2 5 | 243 180 | (+) 29583 | 0.003266 | | 2 1 2 1 | 2 11 2 5 | 240 183 | (+) 28863 | 0.003003 | | 2 1 2 1 | 2 12 2 5 | 240 184 | (+) 28864 | -0.003049 | | 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | -0.003137 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | 0.004620 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | 0.003414 | | 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | 0.003276 | | 3 1 3 1 | 2 4 2 4 | 286 133 | (+) 40888 | -0.004583 | | 3 1 3 1 | 2 5 2 4 | 286 134 | (-) 40889 | -0.005832 | | 3 1 3 1 | 2 9 2 4 | 286 138 | (-) 40893 | -0.003195 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.004484 | | 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | 0.003369 | | 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | -0.002961 | | 3 1 3 1 | 1 2 2 5 | 285 174 | (-) 40644 | -0.003083 | | 3 1 3 1 | 2 2 2 5 | 286 174 | (-) 40929 | 0.006323 | | 3 1 3 1 | 5 2 2 5 | 289 174 | (+) 41790 | 0.003243 | | 3 1 3 1 | 5 2 2 5 | 289 174 | (-) 41790 | -0.002960 | | 3 1 3 1 | 2 3 2 5 | 286 175 | (+) 40930 | -0.003803 | | 3 1 3 1 | 2 3 2 5 | 286 175 | (-) 40930 | -0.003011 | | 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | 0.003729 | | 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | -0.003979 | | 3 1 3 1 | 7 3 2 5 | 291 175 | (+) 42370 | -0.003342 | | 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | 0.004309 | | 3 1 3 1 | 2 4 2 5 | 286 176 | (+) 40931 | 0.002992 | | 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | -0.003221 | | 3 1 3 1 | 3 5 2 5 | 287 177 | (-) 41218 | 0.004312 | | 3 1 3 1 | 7 5 2 5 | 291 177 | (-) 42372 | -0.003534 | | 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | -0.003995 | | 3 1 3 1 | 5 8 2 5 | 289 180 | (+) 41796 | 0.003266 | | 3 1 3 1 | 2 11 2 5 | 286 183 | (+) 40938 | -0.003003 | | 3 1 3 1 | 2 12 2 5 | 286 184 | (+) 40939 | -0.003049 | | 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | 0.009824 | | 2 2 2 2 | 4 1 2 2 | 242 239 | (-) 29400 | 0.002978 | | 2 2 2 2 | 5 1 2 2 | 243 239 | (-) 29642 | -0.003288 | | 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | -0.004931 | | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.007600 | | 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | -0.004554 | | 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | 0.007142 | | 3 2 3 2 | 5 1 2 2 | 289 239 | (+) 41855 | 0.004729 | | 3 2 3 2 | 5 1 2 2 | 289 239 | (-) 41855 | -0.003003 | | 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | -0.004554 | | 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | -0.007142 | | 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | -0.006824 | | 3 2 3 2 | 4 2 2 2 | 288 240 | (+) 41568 | -0.003344 | | 3 2 3 2 | 4 2 2 2 | 288 240 | (-) 41568 | -0.003919 | | 3 2 3 2 | 7 2 2 2 | 291 240 | (+) 42435 | 0.004490 | | 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | -0.006824 | | 3 2 3 2 | 2 4 2 2 | 286 242 | (+) 40997 | -0.003344 | | 3 2 3 2 | 2 4 2 2 | 286 242 | (-) 40997 | 0.003919 | | 3 2 3 2 | 5 4 2 2 | 289 242 | (+) 41858 | 0.003660 | | 3 2 3 2 | 1 5 2 2 | 285 243 | (+) 40713 | 0.004729 | | 3 2 3 2 | 1 5 2 2 | 285 243 | (-) 40713 | 0.003003 | | 3 2 3 2 | 4 5 2 2 | 288 243 | (+) 41571 | 0.003660 | | 3 2 3 2 | 2 7 2 2 | 286 245 | (+) 41000 | 0.004490 | | 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | 0.009824 | | 3 3 3 3 | 4 1 2 2 | 288 285 | (-) 41613 | 0.002978 | | 3 3 3 3 | 5 1 2 2 | 289 285 | (-) 41901 | -0.003288 | | 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | -0.004931 | | 2 2 1 1 | 2 1 4 4 | 71 70 | (-) 49833 | 0.003689 | | 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | -0.004022 | | 2 2 1 1 | 5 2 5 4 | 97 71 | (-) 52005 | -0.004380 | | 1 2 2 1 | 2 2 2 4 | 160 71 | (-) 60069 | 0.003162 | | 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | -0.004589 | | 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | -0.010481 | | 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | 0.003017 | | 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | 0.005011 | | 1 2 2 1 | 4 2 2 5 | 162 94 | (-) 60413 | 0.007598 | | 1 2 2 1 | 8 2 2 5 | 166 94 | (-) 61067 | 0.003290 | | 1 2 2 1 | 10 2 2 5 | 168 94 | (-) 61400 | -0.004537 | | 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | 0.006622 | | 1 2 2 1 | 13 2 2 5 | 171 94 | (-) 61907 | 0.003260 | | 4 2 3 1 | 1 2 2 4 | 213 71 | (+) 69927 | 0.004583 | | 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | 0.010481 | | 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | -0.005011 | | 4 2 3 1 | 1 2 2 5 | 213 94 | (+) 69950 | -0.002992 | | 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | -0.007598 | | 4 2 3 1 | 2 2 2 5 | 214 94 | (-) 70163 | 0.004537 | | 4 2 3 1 | 3 2 2 5 | 215 94 | (+) 70377 | -0.003003 | | 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | 0.006622 | | 1 1 2 2 | 11 4 2 2 | 169 162 | (-) 61636 | 0.003641 | | 4 1 3 2 | 2 4 2 2 | 214 162 | (+) 70231 | -0.002926 | | 4 1 3 2 | 3 4 2 2 | 215 162 | (+) 70445 | -0.009996 | | 4 1 3 2 | 1 10 2 2 | 213 168 | (+) 70024 | -0.002926 | | 4 1 3 2 | 3 10 2 2 | 215 168 | (+) 70451 | 0.003244 | | 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | 0.009996 | | 4 1 3 2 | 2 11 2 2 | 214 169 | (+) 70238 | -0.003244 | | 4 4 3 3 | 3 1 2 2 | 215 213 | (-) 70496 | -0.003641 | | 3 3 1 1 | 2 1 4 4 | 71 70 | (-) 74809 | 0.003689 | | 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | -0.004022 | | 3 3 1 1 | 5 2 5 4 | 97 71 | (-) 76981 | -0.004380 | | 4 3 2 1 | 1 2 2 4 | 127 71 | (+) 80326 | 0.004583 | | 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | 0.010481 | | 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | -0.005011 | | 4 3 2 1 | 1 2 2 5 | 127 94 | (+) 80349 | -0.002992 | | 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | -0.007598 | | 4 3 2 1 | 2 2 2 5 | 128 94 | (-) 80476 | 0.004537 | | 4 3 2 1 | 3 2 2 5 | 129 94 | (+) 80604 | -0.003003 | | 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | 0.006622 | | 1 3 3 1 | 2 2 2 4 | 182 71 | (-) 88796 | 0.003162 | | 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | -0.004589 | | 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | 0.010481 | | 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | 0.003017 | | 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | -0.005011 | | 1 3 3 1 | 4 2 2 5 | 184 94 | (-) 89184 | -0.007598 | | 1 3 3 1 | 8 2 2 5 | 188 94 | (-) 89926 | 0.003290 | | 1 3 3 1 | 10 2 2 5 | 190 94 | (-) 90303 | 0.004537 | | 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | -0.006622 | | 1 3 3 1 | 13 2 2 5 | 193 94 | (-) 90876 | 0.003260 | | 4 4 2 2 | 3 1 2 2 | 129 127 | (-) 80637 | -0.003641 | | 1 1 3 3 | 11 4 2 2 | 191 184 | (-) 90583 | 0.003641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9362 Printed all single excitations greater than 0.199472 Printed all double excitations greater than 0.002906 ******************************************************************************* -------------------------- 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 0.3794170544 10.3244632421 2 0.4562831822 12.4160969794 3 0.5158285038 14.0364076042 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.318468788114671 @@ 2 2 -459.241602660280535 @@ 2 3 -459.182057338649031 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9977 % Double Excitation Contribution : 3.0023 % ||T1||/||T2|| : 5.6840 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 | | 0.962622 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.077160 | | 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.057760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.196975 Printed all double excitations greater than 0.034654 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3307 % Double Excitation Contribution : 2.6693 % ||T1||/||T2|| : 6.0385 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 | | 0.869619 | | 1 2 | 3 2 | 161 | | -0.374857 | | 1 2 | 5 2 | 163 | | 0.199652 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.043712 | | 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.046230 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.054754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.197313 Printed all double excitations greater than 0.032676 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2067 % Double Excitation Contribution : 2.7933 % ||T1||/||T2|| : 5.8991 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 | | 0.431280 | | 1 2 | 3 2 | 161 | | 0.836746 | | 1 2 | 5 2 | 163 | | -0.209642 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.051369 | | 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | 0.034400 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.039355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.197187 Printed all double excitations greater than 0.033427 ******************************************************************************* -------------------------- 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 0.3687906294 10.0353035092 2 0.4250932355 11.5673753575 3 0.4996761477 13.5968796370 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.329095213096593 @@ 2 2 -459.272792606934729 @@ 2 3 -459.198209694730167 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1335 % Double Excitation Contribution (+/-): 0.2367 % / 0.6297 % ||T1||/||T2|| : 10.6963 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 | | 0.947812 | | 1 2 | 3 2 | 161 | | -0.268843 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.029470 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.021110 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.027826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.199132 Printed all double excitations greater than 0.018617 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3360 % Double Excitation Contribution (+/-): 0.1649 % / 0.4991 % ||T1||/||T2|| : 12.2315 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 | | 0.735846 | | 1 2 | 3 2 | 161 | | -0.531737 | | 1 2 | 5 2 | 163 | | 0.308357 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.016711 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.020742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.199335 Printed all double excitations greater than 0.016297 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1578 % Double Excitation Contribution (+/-): 0.2215 % / 0.6208 % ||T1||/||T2|| : 10.8505 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 | | 0.635180 | | 1 2 | 3 2 | 161 | | 0.709088 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | 0.018645 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.021153 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.024125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.199156 Printed all double excitations greater than 0.018355 ******************************************************************************* -------------------------- 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 0.3794170544 10.3244632421 2 0.4562831822 12.4160969794 3 0.5158285038 14.0364076042 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.318468788114671 @@ 3 2 -459.241602660280478 @@ 3 3 -459.182057338649088 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9977 % Double Excitation Contribution : 3.0023 % ||T1||/||T2|| : 5.6840 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 | | 0.962622 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.077160 | | 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.057760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.196975 Printed all double excitations greater than 0.034654 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3307 % Double Excitation Contribution : 2.6693 % ||T1||/||T2|| : 6.0385 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 | | 0.869619 | | 1 3 | 3 2 | 183 | | -0.374857 | | 1 3 | 5 2 | 185 | | 0.199652 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.043712 | | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.054754 | | 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.046230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.197313 Printed all double excitations greater than 0.032676 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2067 % Double Excitation Contribution : 2.7933 % ||T1||/||T2|| : 5.8991 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 | | 0.431280 | | 1 3 | 3 2 | 183 | | 0.836746 | | 1 3 | 5 2 | 185 | | -0.209642 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.039355 | | 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | 0.034400 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.051369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.197187 Printed all double excitations greater than 0.033427 ******************************************************************************* -------------------------- 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 0.3687906294 10.0353035092 2 0.4250932355 11.5673753575 3 0.4996761477 13.5968796370 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.329095213096593 @@ 3 2 -459.272792606934956 @@ 3 3 -459.198209694729883 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1335 % Double Excitation Contribution (+/-): 0.2367 % / 0.6297 % ||T1||/||T2|| : 10.6963 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 | | 0.947812 | | 1 3 | 3 2 | 183 | | -0.268843 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.029470 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.027826 | | 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.021110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.199132 Printed all double excitations greater than 0.018617 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3360 % Double Excitation Contribution (+/-): 0.1649 % / 0.4991 % ||T1||/||T2|| : 12.2315 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 | | 0.735846 | | 1 3 | 3 2 | 183 | | -0.531737 | | 1 3 | 5 2 | 185 | | 0.308357 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.016711 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.020742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.199335 Printed all double excitations greater than 0.016297 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1578 % Double Excitation Contribution (+/-): 0.2215 % / 0.6208 % ||T1||/||T2|| : 10.8505 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 | | 0.635180 | | 1 3 | 3 2 | 183 | | 0.709088 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.021153 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.024125 | | 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | -0.018645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.199156 Printed all double excitations greater than 0.018355 ******************************************************************************* -------------------------- 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 0.5254901553 14.2993145135 2 0.5290625250 14.3965236385 3 0.5858107222 15.9407206361 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.172395687213566 @@ 4 2 -459.168823317493263 @@ 4 3 -459.112075120280565 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1746 % Double Excitation Contribution : 2.8254 % ||T1||/||T2|| : 5.8646 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 | | 0.691783 | | 3 2 | 1 2 | 79 | | 0.691782 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.050259 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.044750 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.044750 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.050259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.197154 Printed all double excitations greater than 0.033618 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3158 % Double Excitation Contribution : 2.6842 % ||T1||/||T2|| : 6.0213 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 | | 0.690473 | | 3 2 | 1 2 | 79 | | -0.690473 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.042032 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.042032 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.042032 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.042032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.197298 Printed all double excitations greater than 0.032767 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9407 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6729 % Double Excitation Contribution : 2.3271 % ||T1||/||T2|| : 6.4786 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 | | 0.691200 | | 3 2 | 2 2 | 80 | | -0.691206 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 71 70 | 15458 | 0.007198 | | 3 2 1 1 | 1 2 4 4 | 70 71 | 15680 | -0.007198 | | 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.009319 | | 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.008744 | | 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.009319 | | 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.008744 | | 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | -0.008286 | | 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.023007 | | 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | 0.011725 | | 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | 0.010948 | | 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.023007 | | 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.010948 | | 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | -0.008423 | | 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | 0.011647 | | 1 2 3 1 | 25 2 1 5 | 162 94 | 20901 | 0.019067 | | 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | -0.008038 | | 1 2 3 1 | 31 2 1 5 | 168 94 | 20907 | -0.009479 | | 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | 0.013858 | | 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | -0.019067 | | 1 2 3 1 | 34 2 2 5 | 214 94 | 20953 | 0.009479 | | 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.013858 | | 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.023006 | | 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | 0.019068 | | 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.010948 | | 3 1 1 2 | 2 13 5 1 | 94 128 | 28415 | -0.009479 | | 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.013858 | | 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | 0.008423 | | 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | 0.008286 | | 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | -0.011647 | | 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | -0.023006 | | 3 1 1 2 | 2 26 5 2 | 94 184 | 40903 | 0.019068 | | 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.011724 | | 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | 0.008037 | | 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | 0.010948 | | 3 1 1 2 | 2 32 5 2 | 94 190 | 42241 | -0.009479 | | 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | 0.013858 | | 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.006303 | | 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.008732 | | 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | 0.012841 | | 1 1 3 2 | 34 12 1 1 | 171 127 | 28269 | 0.007633 | | 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | -0.007799 | | 1 1 3 2 | 24 14 1 1 | 161 129 | 28705 | -0.006218 | | 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | 0.007799 | | 1 1 3 2 | 25 23 1 2 | 162 181 | 40302 | 0.006303 | | 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.006303 | | 1 1 3 2 | 25 25 1 2 | 162 183 | 40748 | -0.008733 | | 1 1 3 2 | 32 25 1 2 | 169 183 | 40755 | 0.006218 | | 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.008733 | | 1 1 3 2 | 35 25 2 2 | 215 183 | 40801 | 0.006217 | | 1 1 3 2 | 22 26 1 2 | 159 184 | 40968 | 0.006303 | | 1 1 3 2 | 24 26 1 2 | 161 184 | 40970 | -0.008732 | | 1 1 3 2 | 29 26 1 2 | 166 184 | 40975 | 0.012841 | | 1 1 3 2 | 32 26 1 2 | 169 184 | 40978 | -0.007799 | | 1 1 3 2 | 34 26 1 2 | 171 184 | 40980 | 0.007633 | | 1 1 3 2 | 25 30 1 2 | 162 188 | 41863 | 0.012841 | | 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | -0.012841 | | 1 1 3 2 | 24 33 1 2 | 161 191 | 42531 | 0.006217 | | 1 1 3 2 | 25 33 1 2 | 162 191 | 42532 | 0.007799 | | 1 1 3 2 | 25 35 1 2 | 162 193 | 42978 | 0.007633 | | 1 1 3 2 | 33 35 2 2 | 213 193 | 43029 | -0.007633 | | 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.007603 | | 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | -0.010225 | | 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.011489 | | 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | 0.008956 | | 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | 0.007603 | | 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | 0.008057 | | 4 1 1 1 | 8 40 4 4 | 41 169 | 74466 | -0.009426 | | 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.016331 | | 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.011395 | | 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | 0.009156 | | 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | -0.013015 | | 4 1 1 1 | 9 6 1 5 | 9 178 | 75757 | 0.007323 | | 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | 0.011797 | | 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.011882 | | 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.007078 | | 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | 0.011489 | | 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | -0.021310 | | 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | -0.011016 | | 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.011363 | | 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | 0.013015 | | 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | 0.007632 | | 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | 0.007996 | | 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | -0.008193 | | 3 1 2 1 | 15 5 2 5 | 93 177 | 75694 | 0.007337 | | 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.011883 | | 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.007078 | | 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | -0.011488 | | 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.007603 | | 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.011882 | | 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | 0.010708 | | 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | 0.006562 | | 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | 0.007078 | | 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | -0.012772 | | 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.009275 | | 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | -0.013015 | | 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | -0.010761 | | 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | 0.010005 | | 2 1 3 1 | 8 1 2 5 | 132 173 | 75145 | 0.008117 | | 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | 0.013015 | | 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | 0.010226 | | 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | 0.011489 | | 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | -0.008956 | | 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | 0.007603 | | 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | 0.011016 | | 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.011362 | | 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | -0.013015 | | 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | -0.007632 | | 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | -0.008057 | | 4 3 1 3 | 7 4 5 1 | 51 265 | 88588 | 0.009426 | | 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | 0.010761 | | 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | -0.010005 | | 4 3 1 3 | 8 9 4 1 | 41 270 | 89313 | -0.008117 | | 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | 0.013015 | | 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | -0.013015 | | 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | -0.011797 | | 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | 0.012773 | | 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | -0.007996 | | 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | 0.008193 | | 3 3 2 3 | 10 13 1 1 | 65 274 | 89925 | -0.007323 | | 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.011882 | | 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.010708 | | 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | -0.006562 | | 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | 0.007078 | | 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.009274 | | 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | 0.013015 | | 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | 0.021312 | | 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.016330 | | 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.011394 | | 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | -0.009156 | | 2 3 3 3 | 2 12 1 1 | 103 273 | 89816 | -0.007337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.197659 Printed all double excitations greater than 0.006102 ******************************************************************************* -------------------------- 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 0.5135765981 13.9751301308 2 0.5302574345 14.4290387804 3 0.5579875011 15.1836122761 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.184309244428675 @@ 4 2 -459.167628407976395 @@ 4 3 -459.139898341406138 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2467 % Double Excitation Contribution (+/-): 0.1857 % / 0.5676 % ||T1||/||T2|| : 11.4782 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 | | 0.692330 | | 3 2 | 1 2 | 79 | | 0.692328 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.019363 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.019363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.199245 Printed all double excitations greater than 0.017359 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1346 % Double Excitation Contribution (+/-): 0.1964 % / 0.6690 % ||T1||/||T2|| : 10.7028 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 | | 0.697830 | | 3 2 | 1 2 | 79 | | -0.697828 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.024071 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.024071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.199133 Printed all double excitations greater than 0.018606 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 : 99.4572 % Double Excitation Contribution (+/-): 0.1232 % / 0.4197 % ||T1||/||T2|| : 13.5357 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 | | 0.689719 | | 3 2 | 2 2 | 80 | | 0.689678 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | 0.003650 | | 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | -0.003649 | | 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.004582 | | 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.004274 | | 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.004582 | | 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.004275 | | 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.003048 | | 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | -0.004290 | | 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | -0.006210 | | 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.002994 | | 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.004004 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.004208 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.010708 | | 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.005254 | | 1 2 3 1 | 25 2 1 5 | 162 94 | (-) 20901 | 0.005195 | | 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | 0.003391 | | 1 2 3 1 | 32 2 1 5 | 169 94 | (-) 20908 | -0.003364 | | 1 2 3 1 | 34 2 1 5 | 171 94 | (-) 20910 | 0.003309 | | 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | 0.004186 | | 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | -0.008105 | | 1 2 3 1 | 34 2 2 5 | 214 94 | (-) 20953 | 0.004484 | | 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.006134 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.004208 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.010708 | | 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | 0.004188 | | 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | 0.008107 | | 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.005254 | | 3 1 1 2 | 2 13 5 1 | 94 128 | (-) 28415 | -0.004484 | | 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.006134 | | 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.003048 | | 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | 0.004290 | | 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | -0.006210 | | 3 1 1 2 | 2 26 5 2 | 94 184 | (-) 40903 | 0.005197 | | 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.002994 | | 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | -0.003391 | | 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.004005 | | 3 1 1 2 | 2 33 5 2 | 94 191 | (-) 42464 | -0.003364 | | 3 1 1 2 | 2 35 5 2 | 94 193 | (-) 42910 | -0.003309 | | 1 1 3 2 | 29 12 1 1 | 166 127 | (-) 28264 | -0.003238 | | 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | 0.005011 | | 1 1 3 2 | 35 12 2 1 | 215 127 | (-) 28313 | -0.003598 | | 1 1 3 2 | 25 14 1 1 | 162 129 | (-) 28706 | -0.004806 | | 1 1 3 2 | 33 14 2 1 | 213 129 | (-) 28757 | 0.003598 | | 1 1 3 2 | 25 23 1 2 | 162 181 | (-) 40302 | -0.003417 | | 1 1 3 2 | 25 25 1 2 | 162 183 | (-) 40748 | 0.004636 | | 1 1 3 2 | 32 25 1 2 | 169 183 | (-) 40755 | -0.003031 | | 1 1 3 2 | 22 26 1 2 | 159 184 | (+) 40968 | -0.004203 | | 1 1 3 2 | 22 26 1 2 | 159 184 | (-) 40968 | -0.003417 | | 1 1 3 2 | 24 26 1 2 | 161 184 | (+) 40970 | 0.004765 | | 1 1 3 2 | 24 26 1 2 | 161 184 | (-) 40970 | 0.004636 | | 1 1 3 2 | 29 26 1 2 | 166 184 | (-) 40975 | -0.006186 | | 1 1 3 2 | 32 26 1 2 | 169 184 | (-) 40978 | 0.003803 | | 1 1 3 2 | 34 26 1 2 | 171 184 | (-) 40980 | -0.003817 | | 1 1 3 2 | 35 26 2 2 | 215 184 | (-) 41024 | -0.004806 | | 1 1 3 2 | 25 30 1 2 | 162 188 | (+) 41863 | 0.006342 | | 1 1 3 2 | 25 30 1 2 | 162 188 | (-) 41863 | -0.006186 | | 1 1 3 2 | 33 30 2 2 | 213 188 | (-) 41914 | 0.003239 | | 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | 0.004763 | | 1 1 3 2 | 24 33 1 2 | 161 191 | (-) 42531 | -0.003031 | | 1 1 3 2 | 25 33 1 2 | 162 191 | (-) 42532 | -0.003803 | | 1 1 3 2 | 26 33 1 2 | 163 191 | (+) 42533 | -0.004047 | | 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | 0.005011 | | 1 1 3 2 | 25 35 1 2 | 162 193 | (+) 42978 | 0.003226 | | 1 1 3 2 | 25 35 1 2 | 162 193 | (-) 42978 | -0.003817 | | 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.004866 | | 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | 0.004969 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | 0.003367 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.005607 | | 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | 0.004376 | | 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | 0.003725 | | 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | -0.003294 | | 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.003818 | | 4 1 1 1 | 8 40 4 4 | 41 169 | (+) 74466 | 0.002952 | | 4 1 1 1 | 8 40 4 4 | 41 169 | (-) 74466 | -0.004524 | | 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | -0.006379 | | 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.005603 | | 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | 0.004506 | | 4 1 1 1 | 9 6 1 5 | 9 178 | (-) 75757 | 0.003380 | | 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | 0.004530 | | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.003415 | | 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.010650 | | 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | -0.003931 | | 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.005244 | | 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | 0.004373 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | -0.003279 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.003823 | | 3 1 2 1 | 13 5 2 5 | 91 177 | (+) 75692 | 0.003136 | | 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | -0.003985 | | 3 1 2 1 | 15 5 2 5 | 93 177 | (-) 75694 | 0.003562 | | 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | 0.003134 | | 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.005606 | | 2 1 3 1 | 3 36 2 4 | 127 165 | (+) 73964 | 0.003600 | | 2 1 3 1 | 7 37 2 4 | 131 166 | (+) 74115 | -0.005266 | | 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.005837 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.005233 | | 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | 0.003206 | | 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.003494 | | 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.006100 | | 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | -0.004107 | | 2 1 3 1 | 15 38 2 4 | 139 167 | (+) 74270 | 0.003671 | | 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.004495 | | 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | -0.006396 | | 2 1 3 1 | 18 38 2 4 | 142 167 | (+) 74273 | 0.003384 | | 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | -0.004943 | | 2 1 3 1 | 5 1 2 5 | 129 173 | (-) 75142 | 0.003982 | | 2 1 3 1 | 8 1 2 5 | 132 173 | (-) 75145 | 0.003254 | | 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | 0.003134 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.003416 | | 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.004868 | | 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | 0.004972 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.003368 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | -0.005609 | | 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | 0.004376 | | 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | -0.003725 | | 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | -0.003932 | | 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.005245 | | 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | 0.004373 | | 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | -0.003295 | | 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.003819 | | 4 3 1 3 | 7 4 5 1 | 51 265 | (+) 88588 | 0.002952 | | 4 3 1 3 | 7 4 5 1 | 51 265 | (-) 88588 | -0.004524 | | 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | -0.004944 | | 4 3 1 3 | 5 9 4 1 | 38 270 | (-) 89310 | 0.003982 | | 4 3 1 3 | 8 9 4 1 | 41 270 | (-) 89313 | 0.003254 | | 4 3 1 3 | 8 13 2 1 | 19 274 | (+) 89879 | -0.003384 | | 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | 0.004530 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.005607 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.006101 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | -0.003279 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.003823 | | 3 3 2 3 | 23 12 2 1 | 101 273 | (+) 89814 | 0.003137 | | 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | -0.003985 | | 3 3 2 3 | 10 13 1 1 | 65 274 | (-) 89925 | 0.003380 | | 2 3 3 3 | 17 1 2 1 | 141 262 | (+) 88237 | 0.005267 | | 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | 0.005837 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.005233 | | 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | 0.003206 | | 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.003495 | | 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.004495 | | 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | -0.006396 | | 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.010652 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | 0.004108 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | -0.006380 | | 2 3 3 3 | 3 6 2 1 | 127 267 | (+) 88958 | -0.003671 | | 2 3 3 3 | 15 8 2 1 | 139 269 | (+) 89264 | -0.003600 | | 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.005603 | | 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | 0.004506 | | 2 3 3 3 | 2 12 1 1 | 103 273 | (-) 89816 | 0.003563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.199456 Printed all double excitations greater than 0.002947 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 307 Number of t2 amplitudes : 108108 Total number of amplitudes in ccsd : 108415 Iter. 1: Coupled cluster RSTAR energy : -459.6978858424792520 Iter. 1: Coupled cluster CCSD energy : -459.7072163065226391 Iter. 2: Coupled cluster CCSD energy : -459.7113918488100239 Iter. 3: Coupled cluster CCSD energy : -459.7113062167235853 Iter. 4: Coupled cluster CCSD energy : -459.7112802004999708 Iter. 5: Coupled cluster CCSD energy : -459.7112865135995889 Iter. 6: Coupled cluster CCSD energy : -459.7112859446692710 Iter. 7: Coupled cluster CCSD energy : -459.7112859371321747 CCSD energy converged to within 0.10D-07 is -459.711285937132 Final 2-norm of the CC vector function: 8.79807525D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.3324024240 Total RSTAR energy: -459.6978858425 Total CCSD energy: -459.7112859371 +--------------------------------------------+ ! 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 0.5226533801 14.2221219335 2 0.5644058014 15.3582631124 3 0.5691443276 15.4872049693 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.188632557071628 @@ 1 2 -459.146880135726917 @@ 1 3 -459.142141609531052 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8737 % Double Excitation Contribution : 3.1263 % ||T1||/||T2|| : 5.5666 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 | | -0.690389 | | 3 3 | 1 2 | 285 | | 0.690389 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.053169 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.053169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.196849 Printed all double excitations greater than 0.035362 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1706 % Double Excitation Contribution : 4.8294 % ||T1||/||T2|| : 4.4392 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 | | -0.790032 | | 2 2 | 1 2 | 239 | | 0.351762 | | 3 3 | 1 2 | 285 | | 0.351762 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.046860 | | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.052438 | | 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | 0.046240 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.052438 | | 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | 0.046240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9400 Printed all single excitations greater than 0.195111 Printed all double excitations greater than 0.043952 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9063 % Double Excitation Contribution : 5.0937 % ||T1||/||T2|| : 4.3165 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 | | 0.535545 | | 1 1 | 2 5 | 174 | | -0.242672 | | 2 2 | 1 2 | 239 | | 0.540084 | | 3 3 | 1 2 | 285 | | 0.540084 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.060304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.194840 Printed all double excitations greater than 0.045139 -------------------------- 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 0.4911728075 13.3654919794 2 0.5116016531 13.9213891438 3 0.5218737379 14.2009067922 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.220113129593585 @@ 1 2 -459.199684284075488 @@ 1 3 -459.189412199191850 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2948 % Double Excitation Contribution (+/-): 0.2678 % / 0.4374 % ||T1||/||T2|| : 11.8660 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 | | 0.663383 | | 3 3 | 1 2 | 285 | | 0.663383 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.031518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9387 Printed all single excitations greater than 0.199294 Printed all double excitations greater than 0.016795 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0766 % Double Excitation Contribution (+/-): 0.1689 % / 0.7545 % ||T1||/||T2|| : 10.3586 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 | | 0.690543 | | 3 3 | 1 2 | 285 | | -0.690543 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.039533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.199074 Printed all double excitations greater than 0.019218 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2922 % Double Excitation Contribution (+/-): 0.1668 % / 0.5410 % ||T1||/||T2|| : 11.8441 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 | | -0.656874 | | 3 3 | 2 2 | 286 | | -0.656874 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | -0.003781 | | 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | -0.003371 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | 0.004182 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | 0.004657 | | 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | 0.004152 | | 2 1 2 1 | 2 4 2 4 | 240 133 | (+) 28813 | 0.004234 | | 2 1 2 1 | 2 5 2 4 | 240 134 | (-) 28814 | -0.007219 | | 2 1 2 1 | 2 9 2 4 | 240 138 | (-) 28818 | -0.003950 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.005061 | | 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | 0.004087 | | 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | -0.003648 | | 2 1 2 1 | 2 2 2 5 | 240 174 | (-) 28854 | 0.007568 | | 2 1 2 1 | 5 2 2 5 | 243 174 | (+) 29577 | 0.003371 | | 2 1 2 1 | 1 3 2 5 | 239 175 | (-) 28616 | 0.003409 | | 2 1 2 1 | 2 3 2 5 | 240 175 | (+) 28855 | -0.003401 | | 2 1 2 1 | 2 3 2 5 | 240 175 | (-) 28855 | -0.005560 | | 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | 0.003928 | | 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | -0.004699 | | 2 1 2 1 | 5 3 2 5 | 243 175 | (-) 29578 | -0.003892 | | 2 1 2 1 | 7 3 2 5 | 245 175 | (+) 30065 | -0.003529 | | 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | 0.005302 | | 2 1 2 1 | 2 5 2 5 | 240 177 | (-) 28857 | 0.003601 | | 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | -0.003630 | | 2 1 2 1 | 3 5 2 5 | 241 177 | (-) 29097 | 0.005097 | | 2 1 2 1 | 7 5 2 5 | 245 177 | (-) 30067 | -0.004109 | | 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | -0.004848 | | 2 1 2 1 | 5 8 2 5 | 243 180 | (+) 29583 | 0.003467 | | 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | -0.003781 | | 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | -0.003371 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | 0.004182 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | 0.004657 | | 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | 0.004152 | | 3 1 3 1 | 2 4 2 4 | 286 133 | (+) 40888 | -0.004234 | | 3 1 3 1 | 2 5 2 4 | 286 134 | (-) 40889 | -0.007219 | | 3 1 3 1 | 2 9 2 4 | 286 138 | (-) 40893 | -0.003950 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.005061 | | 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | 0.004087 | | 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | -0.003648 | | 3 1 3 1 | 2 2 2 5 | 286 174 | (-) 40929 | 0.007568 | | 3 1 3 1 | 5 2 2 5 | 289 174 | (+) 41790 | 0.003371 | | 3 1 3 1 | 1 3 2 5 | 285 175 | (-) 40645 | 0.003409 | | 3 1 3 1 | 2 3 2 5 | 286 175 | (+) 40930 | -0.003401 | | 3 1 3 1 | 2 3 2 5 | 286 175 | (-) 40930 | -0.005560 | | 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | 0.003928 | | 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | -0.004699 | | 3 1 3 1 | 5 3 2 5 | 289 175 | (-) 41791 | -0.003892 | | 3 1 3 1 | 7 3 2 5 | 291 175 | (+) 42370 | -0.003529 | | 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | 0.005302 | | 3 1 3 1 | 2 5 2 5 | 286 177 | (-) 40932 | 0.003601 | | 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | -0.003630 | | 3 1 3 1 | 3 5 2 5 | 287 177 | (-) 41218 | 0.005097 | | 3 1 3 1 | 7 5 2 5 | 291 177 | (-) 42372 | -0.004109 | | 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | -0.004848 | | 3 1 3 1 | 5 8 2 5 | 289 180 | (+) 41796 | 0.003467 | | 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | 0.012530 | | 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | -0.005807 | | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.008674 | | 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | -0.005672 | | 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | 0.007961 | | 3 2 3 2 | 5 1 2 2 | 289 239 | (+) 41855 | 0.004546 | | 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | -0.005672 | | 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | -0.007961 | | 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | -0.007355 | | 3 2 3 2 | 4 2 2 2 | 288 240 | (+) 41568 | -0.003422 | | 3 2 3 2 | 4 2 2 2 | 288 240 | (-) 41568 | -0.004064 | | 3 2 3 2 | 7 2 2 2 | 291 240 | (+) 42435 | 0.004830 | | 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | -0.007355 | | 3 2 3 2 | 2 4 2 2 | 286 242 | (+) 40997 | -0.003422 | | 3 2 3 2 | 2 4 2 2 | 286 242 | (-) 40997 | 0.004064 | | 3 2 3 2 | 5 4 2 2 | 289 242 | (+) 41858 | 0.003740 | | 3 2 3 2 | 1 5 2 2 | 285 243 | (+) 40713 | 0.004546 | | 3 2 3 2 | 4 5 2 2 | 288 243 | (+) 41571 | 0.003740 | | 3 2 3 2 | 2 7 2 2 | 286 245 | (+) 41000 | 0.004830 | | 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | 0.012530 | | 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | -0.005807 | | 2 2 1 1 | 2 1 4 4 | 71 70 | (-) 49833 | 0.003701 | | 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | -0.003780 | | 2 2 1 1 | 5 2 5 4 | 97 71 | (-) 52005 | -0.005102 | | 1 2 2 1 | 2 2 2 4 | 160 71 | (-) 60069 | 0.003998 | | 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | -0.005391 | | 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | -0.012621 | | 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | 0.003859 | | 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | 0.006503 | | 1 2 2 1 | 4 2 2 5 | 162 94 | (-) 60413 | 0.010287 | | 1 2 2 1 | 8 2 2 5 | 166 94 | (-) 61067 | 0.003806 | | 1 2 2 1 | 10 2 2 5 | 168 94 | (-) 61400 | -0.005964 | | 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | 0.008046 | | 1 2 2 1 | 13 2 2 5 | 171 94 | (-) 61907 | 0.004077 | | 4 2 3 1 | 1 2 2 4 | 213 71 | (+) 69927 | 0.004234 | | 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | 0.012621 | | 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | -0.006503 | | 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | -0.010287 | | 4 2 3 1 | 2 2 2 5 | 214 94 | (-) 70163 | 0.005964 | | 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | 0.008046 | | 1 1 2 2 | 11 4 2 2 | 169 162 | (-) 61636 | 0.003746 | | 4 1 3 2 | 3 4 2 2 | 215 162 | (+) 70445 | -0.010417 | | 4 1 3 2 | 3 10 2 2 | 215 168 | (+) 70451 | 0.003454 | | 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | 0.010417 | | 4 1 3 2 | 2 11 2 2 | 214 169 | (+) 70238 | -0.003454 | | 4 4 3 3 | 3 1 2 2 | 215 213 | (-) 70496 | -0.003746 | | 3 3 1 1 | 2 1 4 4 | 71 70 | (-) 74809 | 0.003701 | | 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | -0.003780 | | 3 3 1 1 | 5 2 5 4 | 97 71 | (-) 76981 | -0.005102 | | 4 3 2 1 | 1 2 2 4 | 127 71 | (+) 80326 | 0.004234 | | 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | 0.012621 | | 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | -0.006503 | | 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | -0.010287 | | 4 3 2 1 | 2 2 2 5 | 128 94 | (-) 80476 | 0.005964 | | 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | 0.008046 | | 1 3 3 1 | 2 2 2 4 | 182 71 | (-) 88796 | 0.003998 | | 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | -0.005391 | | 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | 0.012621 | | 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | 0.003859 | | 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | -0.006503 | | 1 3 3 1 | 4 2 2 5 | 184 94 | (-) 89184 | -0.010287 | | 1 3 3 1 | 8 2 2 5 | 188 94 | (-) 89926 | 0.003806 | | 1 3 3 1 | 10 2 2 5 | 190 94 | (-) 90303 | 0.005964 | | 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | -0.008046 | | 1 3 3 1 | 13 2 2 5 | 193 94 | (-) 90876 | 0.004077 | | 4 4 2 2 | 3 1 2 2 | 129 127 | (-) 80637 | -0.003746 | | 1 1 3 3 | 11 4 2 2 | 191 184 | (-) 90583 | 0.003746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9313 Printed all single excitations greater than 0.199291 Printed all double excitations greater than 0.003365 ******************************************************************************* -------------------------- 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 0.3786482581 10.3035432313 2 0.4533272074 12.3356608144 3 0.5127210510 13.9518495112 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.332637679042136 @@ 2 2 -459.257958729695531 @@ 2 3 -459.198564886134136 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3850 % Double Excitation Contribution : 3.6150 % ||T1||/||T2|| : 5.1636 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 | | 0.957413 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.080971 | | 1 2 2 2 | 19 4 1 1 | 134 219 | 48748 | 0.038519 | | 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.057004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.196352 Printed all double excitations greater than 0.038026 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4428 % Double Excitation Contribution : 3.5572 % ||T1||/||T2|| : 5.2069 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 | | 0.856659 | | 1 2 | 3 2 | 161 | | -0.384815 | | 1 2 | 5 2 | 163 | | 0.207211 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.043326 | | 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.049160 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.058854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.196411 Printed all double excitations greater than 0.037721 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9518 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2644 % Double Excitation Contribution : 3.7356 % ||T1||/||T2|| : 5.0764 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 | | 0.444462 | | 1 2 | 3 2 | 161 | | 0.822148 | | 1 2 | 5 2 | 163 | | -0.211042 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.058206 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.042385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.196229 Printed all double excitations greater than 0.038655 ******************************************************************************* -------------------------- 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 0.3677310874 10.0064719048 2 0.4225131702 11.4971682081 3 0.4975109591 13.5379618577 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.343554849748216 @@ 2 2 -459.288772766931629 @@ 2 3 -459.213774977996309 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0015 % Double Excitation Contribution (+/-): 0.2177 % / 0.7808 % ||T1||/||T2|| : 9.9573 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 | | 0.943481 | | 1 2 | 3 2 | 161 | | -0.279647 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.031297 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.020028 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.028451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.198999 Printed all double excitations greater than 0.019985 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1577 % Double Excitation Contribution (+/-): 0.1592 % / 0.6832 % ||T1||/||T2|| : 10.8498 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 | | 0.729210 | | 1 2 | 3 2 | 161 | | -0.531852 | | 1 2 | 5 2 | 163 | | 0.314087 | +-----------------------------------------------------------------------------+ | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.022826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.199156 Printed all double excitations greater than 0.018356 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9780 % Double Excitation Contribution (+/-): 0.2082 % / 0.8138 % ||T1||/||T2|| : 9.8410 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 | | 0.639203 | | 1 2 | 3 2 | 161 | | 0.702552 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.022121 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.025914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.198975 Printed all double excitations greater than 0.020219 ******************************************************************************* -------------------------- 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 0.3786482581 10.3035432313 2 0.4533272074 12.3356608144 3 0.5127210510 13.9518495113 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.332637679041682 @@ 3 2 -459.257958729695645 @@ 3 3 -459.198564886133340 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3850 % Double Excitation Contribution : 3.6150 % ||T1||/||T2|| : 5.1636 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 | | 0.957413 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.080971 | | 3 2 1 2 | 21 12 1 2 | 21 250 | 55548 | 0.038519 | | 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.057004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.196352 Printed all double excitations greater than 0.038026 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4428 % Double Excitation Contribution : 3.5572 % ||T1||/||T2|| : 5.2069 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 | | 0.856659 | | 1 3 | 3 2 | 183 | | -0.384815 | | 1 3 | 5 2 | 185 | | 0.207211 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.043326 | | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.058854 | | 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.049160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.196411 Printed all double excitations greater than 0.037721 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9518 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2644 % Double Excitation Contribution : 3.7356 % ||T1||/||T2|| : 5.0764 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 | | 0.444462 | | 1 3 | 3 2 | 183 | | 0.822148 | | 1 3 | 5 2 | 185 | | -0.211042 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.042385 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.058206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.196229 Printed all double excitations greater than 0.038655 ******************************************************************************* -------------------------- 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 0.3677310874 10.0064719048 2 0.4225131702 11.4971682081 3 0.4975109591 13.5379618577 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.343554849747818 @@ 3 2 -459.288772766930663 @@ 3 3 -459.213774977996252 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0015 % Double Excitation Contribution (+/-): 0.2177 % / 0.7808 % ||T1||/||T2|| : 9.9573 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 | | 0.943481 | | 1 3 | 3 2 | 183 | | -0.279647 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.031297 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.028451 | | 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.020028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.198999 Printed all double excitations greater than 0.019985 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1577 % Double Excitation Contribution (+/-): 0.1592 % / 0.6832 % ||T1||/||T2|| : 10.8498 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 | | 0.729210 | | 1 3 | 3 2 | 183 | | -0.531852 | | 1 3 | 5 2 | 185 | | 0.314087 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.022826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.199156 Printed all double excitations greater than 0.018356 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9780 % Double Excitation Contribution (+/-): 0.2082 % / 0.8138 % ||T1||/||T2|| : 9.8410 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 | | 0.639203 | | 1 3 | 3 2 | 183 | | 0.702552 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.022121 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.025914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.198975 Printed all double excitations greater than 0.020219 ******************************************************************************* -------------------------- 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 0.5226533518 14.2221211636 2 0.5262592828 14.3202435370 3 0.5796989916 15.7744119866 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.188632585362257 @@ 4 2 -459.185026654380010 @@ 4 3 -459.131586945528795 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2524 % Double Excitation Contribution : 3.7476 % ||T1||/||T2|| : 5.0679 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 | | 0.688171 | | 3 2 | 1 2 | 79 | | 0.688171 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.057416 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.048581 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.048581 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.057416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.196217 Printed all double excitations greater than 0.038718 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4499 % Double Excitation Contribution : 3.5501 % ||T1||/||T2|| : 5.2123 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 | | 0.686534 | | 3 2 | 1 2 | 79 | | -0.686534 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.045619 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.045619 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.045619 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.045619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.196418 Printed all double excitations greater than 0.037684 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4522 % Double Excitation Contribution : 3.5478 % ||T1||/||T2|| : 5.2141 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 | | 0.686107 | | 3 2 | 2 2 | 80 | | -0.686110 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.008369 | | 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.009842 | | 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.008368 | | 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.009842 | | 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | -0.009895 | | 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.027268 | | 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | 0.015088 | | 1 2 3 1 | 30 2 1 4 | 167 71 | 15777 | 0.007958 | | 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | 0.014129 | | 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.027268 | | 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.014129 | | 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | -0.011264 | | 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | 0.015046 | | 1 2 3 1 | 25 2 1 5 | 162 94 | 20901 | 0.025295 | | 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | -0.012099 | | 1 2 3 1 | 31 2 1 5 | 168 94 | 20907 | -0.012557 | | 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | 0.016438 | | 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | -0.025295 | | 1 2 3 1 | 34 2 2 5 | 214 94 | 20953 | 0.012557 | | 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.016438 | | 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.027267 | | 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | 0.025295 | | 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.014129 | | 3 1 1 2 | 2 13 5 1 | 94 128 | 28415 | -0.012557 | | 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.016438 | | 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | 0.011264 | | 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | 0.009895 | | 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | -0.015046 | | 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | -0.027267 | | 3 1 1 2 | 2 26 5 2 | 94 184 | 40903 | 0.025295 | | 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.015088 | | 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | 0.012099 | | 3 1 1 2 | 2 31 4 2 | 71 189 | 41995 | -0.007958 | | 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | 0.014129 | | 3 1 1 2 | 2 32 5 2 | 94 190 | 42241 | -0.012557 | | 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | 0.016438 | | 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.008286 | | 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.012677 | | 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | 0.014815 | | 1 1 3 2 | 34 12 1 1 | 171 127 | 28269 | 0.008978 | | 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | -0.007767 | | 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | 0.007767 | | 1 1 3 2 | 25 23 1 2 | 162 181 | 40302 | 0.008286 | | 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.008286 | | 1 1 3 2 | 25 25 1 2 | 162 183 | 40748 | -0.012677 | | 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.012677 | | 1 1 3 2 | 22 26 1 2 | 159 184 | 40968 | 0.008286 | | 1 1 3 2 | 24 26 1 2 | 161 184 | 40970 | -0.012677 | | 1 1 3 2 | 29 26 1 2 | 166 184 | 40975 | 0.014815 | | 1 1 3 2 | 32 26 1 2 | 169 184 | 40978 | -0.007767 | | 1 1 3 2 | 34 26 1 2 | 171 184 | 40980 | 0.008978 | | 1 1 3 2 | 25 30 1 2 | 162 188 | 41863 | 0.014815 | | 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | -0.014815 | | 1 1 3 2 | 25 33 1 2 | 162 191 | 42532 | 0.007767 | | 1 1 3 2 | 25 35 1 2 | 162 193 | 42978 | 0.008978 | | 1 1 3 2 | 33 35 2 2 | 213 193 | 43029 | -0.008978 | | 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.009565 | | 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | -0.013185 | | 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.019037 | | 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | -0.009354 | | 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | 0.011119 | | 4 1 1 1 | 11 38 3 4 | 33 167 | 74164 | -0.009222 | | 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | 0.009565 | | 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | 0.008275 | | 4 1 1 1 | 8 40 4 4 | 41 169 | 74466 | -0.010459 | | 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.018387 | | 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.011572 | | 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | 0.009507 | | 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | -0.018204 | | 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | 0.013228 | | 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.017188 | | 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.010552 | | 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | 0.019037 | | 3 1 2 1 | 12 10 2 3 | 90 96 | 63784 | -0.009222 | | 3 1 2 1 | 23 36 1 4 | 78 165 | 73915 | 0.009959 | | 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | -0.028815 | | 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | -0.015197 | | 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.013738 | | 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | 0.018204 | | 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | 0.011378 | | 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | -0.008729 | | 3 1 2 1 | 15 5 2 5 | 93 177 | 75694 | 0.008020 | | 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.017188 | | 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.010552 | | 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | -0.019037 | | 2 1 3 1 | 12 10 2 3 | 136 96 | 63830 | 0.009222 | | 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.009565 | | 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.017188 | | 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | 0.014206 | | 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | 0.008471 | | 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | 0.010552 | | 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | -0.013485 | | 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.009225 | | 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | -0.018204 | | 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | -0.010160 | | 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | 0.008285 | | 2 1 3 1 | 8 1 2 5 | 132 173 | 75145 | 0.008233 | | 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | 0.018204 | | 2 2 3 2 | 10 23 2 2 | 134 261 | 88083 | -0.009959 | | 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | 0.013185 | | 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | 0.019037 | | 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | 0.009354 | | 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | -0.011119 | | 4 3 1 3 | 10 2 4 1 | 43 263 | 88286 | -0.009222 | | 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | 0.009565 | | 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | 0.015197 | | 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.013737 | | 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | -0.018204 | | 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | -0.011378 | | 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | -0.008275 | | 4 3 1 3 | 7 4 5 1 | 51 265 | 88588 | 0.010459 | | 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | 0.010160 | | 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | -0.008285 | | 4 3 1 3 | 8 9 4 1 | 41 270 | 89313 | -0.008233 | | 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | 0.018204 | | 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | -0.018204 | | 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | -0.013228 | | 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | 0.013485 | | 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | 0.008729 | | 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.017188 | | 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.014206 | | 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | -0.008471 | | 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | 0.010552 | | 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.009225 | | 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | 0.018204 | | 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | 0.028815 | | 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.018386 | | 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.011572 | | 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | -0.009507 | | 2 3 3 3 | 2 12 1 1 | 103 273 | 89816 | -0.008020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.196420 Printed all double excitations greater than 0.007534 ******************************************************************************* -------------------------- 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 0.5116016727 13.9213896779 2 0.5269245610 14.3383466802 3 0.5539208129 15.0729520608 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.199684264448308 @@ 4 2 -459.184361376090294 @@ 4 3 -459.157365124265084 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0767 % Double Excitation Contribution (+/-): 0.1689 % / 0.7544 % ||T1||/||T2|| : 10.3587 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 | | 0.690543 | | 3 2 | 1 2 | 79 | | 0.690543 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.021551 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.021551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.199075 Printed all double excitations greater than 0.019218 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9012 % Double Excitation Contribution (+/-): 0.1830 % / 0.9158 % ||T1||/||T2|| : 9.4871 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 | | 0.696722 | | 3 2 | 1 2 | 79 | | -0.696722 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.027561 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.027561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.198898 Printed all double excitations greater than 0.020965 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2390 % Double Excitation Contribution (+/-): 0.1243 % / 0.6368 % ||T1||/||T2|| : 11.4193 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 | | 0.688148 | | 3 2 | 2 2 | 80 | | 0.688143 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | 0.003761 | | 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | -0.003761 | | 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.004594 | | 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005058 | | 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.004594 | | 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005058 | | 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.003799 | | 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | -0.004845 | | 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | -0.006628 | | 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.003874 | | 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.004750 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.003867 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.013624 | | 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.007098 | | 1 2 3 1 | 25 2 1 5 | 162 94 | (-) 20901 | 0.005438 | | 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | 0.003607 | | 1 2 3 1 | 34 2 1 5 | 171 94 | (-) 20910 | 0.003891 | | 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | 0.004459 | | 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | -0.011806 | | 1 2 3 1 | 34 2 2 5 | 214 94 | (-) 20953 | 0.006232 | | 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.007752 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.003867 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.013624 | | 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | 0.004459 | | 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | 0.011806 | | 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.007098 | | 3 1 1 2 | 2 13 5 1 | 94 128 | (-) 28415 | -0.006232 | | 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.007752 | | 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.003799 | | 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | 0.004845 | | 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | -0.006628 | | 3 1 1 2 | 2 26 5 2 | 94 184 | (-) 40903 | 0.005438 | | 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.003874 | | 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | -0.003607 | | 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.004750 | | 3 1 1 2 | 2 35 5 2 | 94 193 | (-) 42910 | -0.003891 | | 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | 0.005419 | | 1 1 3 2 | 35 12 2 1 | 215 127 | (-) 28313 | -0.003650 | | 1 1 3 2 | 25 14 1 1 | 162 129 | (-) 28706 | -0.004977 | | 1 1 3 2 | 33 14 2 1 | 213 129 | (-) 28757 | 0.003650 | | 1 1 3 2 | 25 23 1 2 | 162 181 | (-) 40302 | -0.004761 | | 1 1 3 2 | 25 25 1 2 | 162 183 | (-) 40748 | 0.006859 | | 1 1 3 2 | 22 26 1 2 | 159 184 | (+) 40968 | -0.004374 | | 1 1 3 2 | 22 26 1 2 | 159 184 | (-) 40968 | -0.004761 | | 1 1 3 2 | 23 26 1 2 | 160 184 | (+) 40969 | -0.003909 | | 1 1 3 2 | 24 26 1 2 | 161 184 | (+) 40970 | 0.005354 | | 1 1 3 2 | 24 26 1 2 | 161 184 | (-) 40970 | 0.006859 | | 1 1 3 2 | 29 26 1 2 | 166 184 | (-) 40975 | -0.007514 | | 1 1 3 2 | 32 26 1 2 | 169 184 | (-) 40978 | 0.004092 | | 1 1 3 2 | 34 26 1 2 | 171 184 | (-) 40980 | -0.004630 | | 1 1 3 2 | 35 26 2 2 | 215 184 | (-) 41024 | -0.004977 | | 1 1 3 2 | 25 30 1 2 | 162 188 | (+) 41863 | 0.006151 | | 1 1 3 2 | 25 30 1 2 | 162 188 | (-) 41863 | -0.007514 | | 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | 0.005066 | | 1 1 3 2 | 25 33 1 2 | 162 191 | (-) 42532 | -0.004092 | | 1 1 3 2 | 26 33 1 2 | 163 191 | (+) 42533 | -0.004166 | | 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | 0.005419 | | 1 1 3 2 | 25 35 1 2 | 162 193 | (-) 42978 | -0.004630 | | 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.006374 | | 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | 0.005252 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | 0.003824 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.009761 | | 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | -0.004726 | | 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | 0.005527 | | 4 1 1 1 | 11 38 3 4 | 33 167 | (-) 74164 | -0.004669 | | 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | 0.004965 | | 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.004190 | | 4 1 1 1 | 8 40 4 4 | 41 169 | (-) 74466 | -0.005300 | | 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | -0.006893 | | 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.005857 | | 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | 0.004873 | | 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | 0.004803 | | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.003838 | | 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.014389 | | 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | -0.005182 | | 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.006493 | | 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | 0.005868 | | 3 1 2 1 | 18 38 2 4 | 96 167 | (-) 74227 | 0.003707 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.003811 | | 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | -0.004597 | | 3 1 2 1 | 15 5 2 5 | 93 177 | (-) 75694 | 0.004137 | | 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.004652 | | 2 1 3 1 | 23 36 1 4 | 124 165 | (-) 73961 | 0.003527 | | 2 1 3 1 | 3 36 2 4 | 127 165 | (+) 73964 | 0.003666 | | 2 1 3 1 | 7 37 2 4 | 131 166 | (+) 74115 | -0.005253 | | 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.008849 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.007170 | | 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | 0.004253 | | 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.005333 | | 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.007005 | | 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | -0.004396 | | 2 1 3 1 | 14 38 2 4 | 138 167 | (-) 74269 | -0.003528 | | 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.004696 | | 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | -0.009220 | | 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | -0.005043 | | 2 1 3 1 | 19 3 2 5 | 143 175 | (-) 75450 | 0.003682 | | 3 2 2 2 | 10 23 2 2 | 88 261 | (-) 88037 | 0.003527 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.003839 | | 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.006374 | | 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | 0.005252 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.003824 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | -0.009761 | | 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | -0.004726 | | 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | 0.005527 | | 4 3 1 3 | 10 2 4 1 | 43 263 | (-) 88286 | 0.004669 | | 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | -0.004965 | | 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | -0.005182 | | 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.006493 | | 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | 0.005868 | | 4 3 1 3 | 5 3 1 1 | 5 264 | (-) 88395 | 0.003707 | | 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.004190 | | 4 3 1 3 | 7 4 5 1 | 51 265 | (-) 88588 | -0.005300 | | 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | -0.005043 | | 4 3 1 3 | 8 11 5 1 | 52 272 | (-) 89618 | 0.003682 | | 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | 0.004803 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.004652 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.007004 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.003811 | | 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | -0.004597 | | 2 3 3 3 | 17 1 2 1 | 141 262 | (+) 88237 | 0.005253 | | 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | 0.008849 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.007170 | | 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | 0.004253 | | 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.005333 | | 2 3 3 3 | 1 2 1 1 | 102 263 | (-) 88345 | -0.003528 | | 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.004696 | | 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | -0.009220 | | 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.014389 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | 0.004396 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | -0.006893 | | 2 3 3 3 | 15 8 2 1 | 139 269 | (+) 89264 | -0.003666 | | 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.005858 | | 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | 0.004873 | | 2 3 3 3 | 2 12 1 1 | 103 273 | (-) 89816 | 0.004137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.199238 Printed all double excitations greater than 0.003490 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 307 Number of t2 amplitudes : 108108 Total number of amplitudes in ccsd : 108415 Iter. 1: Coupled cluster RSTAR energy : -459.7112859371321747 Iter. 1: Coupled cluster CC3 energy : -459.7212847871322197 Iter. 2: Coupled cluster CC3 energy : -459.7216561990454124 Iter. 3: Coupled cluster CC3 energy : -459.7218007013208307 Iter. 4: Coupled cluster CC3 energy : -459.7218024325015904 Iter. 5: Coupled cluster CC3 energy : -459.7217985426398172 Iter. 6: Coupled cluster CC3 energy : -459.7217991801322228 Iter. 7: Coupled cluster CC3 energy : -459.7217992290451889 Iter. 8: Coupled cluster CC3 energy : -459.7217992279933014 CC3 energy converged to within 0.10D-07 is -459.721799227993 Final 2-norm of the CC vector function: 6.31762408D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.3324024240 Total RSTAR energy: -459.7112859371 Total CC3 energy: -459.7217992280 +--------------------------------------------+ ! 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= 0.569144 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5203709957 14.1600150967 2 0.5608116792 15.2604620729 3 0.5649384937 15.3727584067 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.201428232257456 @@ 1 2 -459.160987548766741 @@ 1 3 -459.156860734305440 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2847 % Double Excitation Contribution : 3.7153 % ||T1||/||T2|| : 5.0907 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | -0.688426 | | 3 3 | 1 2 | 285 | | 0.688426 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.059833 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.059833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.196250 Printed all double excitations greater than 0.038550 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7445 % Double Excitation Contribution : 6.2555 % ||T1||/||T2|| : 3.8712 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 | | -0.806198 | | 2 2 | 1 2 | 239 | | 0.327477 | | 3 3 | 1 2 | 285 | | 0.327477 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.055799 | | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.065087 | | 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | 0.055385 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.065087 | | 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | 0.055385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9392 Printed all single excitations greater than 0.193643 Printed all double excitations greater than 0.050022 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6771 % Double Excitation Contribution : 6.3229 % ||T1||/||T2|| : 3.8491 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 | | 0.464524 | | 1 1 | 2 5 | 174 | | -0.246147 | | 2 2 | 1 2 | 239 | | 0.566510 | | 3 3 | 1 2 | 285 | | 0.566510 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.077136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.193574 Printed all double excitations greater than 0.050291 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= 0.564938 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.520373 14.160069 2 0.560813 15.260501 3 0.564940 15.372787 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.156859689293924 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2847 % Double Excitation Contribution : 3.7153 % ||T1||/||T2|| : 5.0907 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | -0.688426 | | 3 3 | 1 2 | 285 | | 0.688426 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.059833 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.059833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.196250 Printed all double excitations greater than 0.038550 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7449 % Double Excitation Contribution : 6.2551 % ||T1||/||T2|| : 3.8713 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 | | -0.806131 | | 2 2 | 1 2 | 239 | | 0.327557 | | 3 3 | 1 2 | 285 | | 0.327557 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.055794 | | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.065083 | | 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | 0.055380 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.065083 | | 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | 0.055380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9392 Printed all single excitations greater than 0.193644 Printed all double excitations greater than 0.050020 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6762 % Double Excitation Contribution : 6.3238 % ||T1||/||T2|| : 3.8488 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 | | 0.464755 | | 1 1 | 2 5 | 174 | | -0.246108 | | 2 2 | 1 2 | 239 | | 0.566418 | | 3 3 | 1 2 | 285 | | 0.566418 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.077123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.193573 Printed all double excitations greater than 0.050295 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= 0.560813 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.520375 14.160122 2 0.560823 15.260768 Converged root to diff. -0.000010 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.160976293951819 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2847 % Double Excitation Contribution : 3.7153 % ||T1||/||T2|| : 5.0907 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | -0.688426 | | 3 3 | 1 2 | 285 | | 0.688426 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.059833 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.059833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.196250 Printed all double excitations greater than 0.038550 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7490 % Double Excitation Contribution : 6.2510 % ||T1||/||T2|| : 3.8726 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 | | -0.806158 | | 2 2 | 1 2 | 239 | | 0.327556 | | 3 3 | 1 2 | 285 | | 0.327556 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.055772 | | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.065041 | | 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | 0.055359 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.065041 | | 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | 0.055359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9392 Printed all single excitations greater than 0.193648 Printed all double excitations greater than 0.050004 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.520375 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.520429 14.161588 Converged root to diff. -0.000054 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.201370443748317 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2953 % Double Excitation Contribution : 3.7047 % ||T1||/||T2|| : 5.0983 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 | | -0.688465 | | 3 3 | 1 2 | 285 | | 0.688465 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.059696 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.059696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.196260 Printed all double excitations greater than 0.038495 -------------------------- 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= 0.521874 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4903581960 13.3433252714 2 0.5099044374 13.8752055563 3 0.5215869046 14.1931016590 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.231441032010480 @@ 1 2 -459.211894790599899 @@ 1 3 -459.200212323427536 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1604 % Double Excitation Contribution (+/-): 0.3401 % / 0.4995 % ||T1||/||T2|| : 10.8678 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 | | 0.664471 | | 3 3 | 1 2 | 285 | | 0.664471 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.037552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9405 Printed all single excitations greater than 0.199159 Printed all double excitations greater than 0.018326 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8791 % Double Excitation Contribution (+/-): 0.2044 % / 0.9166 % ||T1||/||T2|| : 9.3920 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 | | 0.690552 | | 3 3 | 1 2 | 285 | | -0.690552 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.046567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.198876 Printed all double excitations greater than 0.021175 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1847 % Double Excitation Contribution (+/-): 0.1923 % / 0.6229 % ||T1||/||T2|| : 11.0299 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 | | -0.656266 | | 3 3 | 2 2 | 286 | | -0.656266 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.003938 | | 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | -0.004049 | | 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | -0.003754 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | 0.004625 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | 0.005247 | | 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | 0.004398 | | 2 1 2 1 | 2 4 2 4 | 240 133 | (+) 28813 | 0.004541 | | 2 1 2 1 | 2 5 2 4 | 240 134 | (-) 28814 | -0.007827 | | 2 1 2 1 | 2 9 2 4 | 240 138 | (-) 28818 | -0.004179 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.006541 | | 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | 0.005132 | | 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | -0.004210 | | 2 1 2 1 | 1 2 2 5 | 239 174 | (-) 28615 | -0.003838 | | 2 1 2 1 | 2 2 2 5 | 240 174 | (-) 28854 | 0.008811 | | 2 1 2 1 | 5 2 2 5 | 243 174 | (+) 29577 | 0.003633 | | 2 1 2 1 | 1 3 2 5 | 239 175 | (-) 28616 | 0.004095 | | 2 1 2 1 | 2 3 2 5 | 240 175 | (+) 28855 | -0.003836 | | 2 1 2 1 | 2 3 2 5 | 240 175 | (-) 28855 | -0.006286 | | 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | 0.004317 | | 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | -0.005088 | | 2 1 2 1 | 5 3 2 5 | 243 175 | (-) 29578 | -0.004110 | | 2 1 2 1 | 7 3 2 5 | 245 175 | (+) 30065 | -0.003713 | | 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | 0.005496 | | 2 1 2 1 | 2 5 2 5 | 240 177 | (-) 28857 | 0.003841 | | 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | -0.003928 | | 2 1 2 1 | 3 5 2 5 | 241 177 | (-) 29097 | 0.005482 | | 2 1 2 1 | 7 5 2 5 | 245 177 | (-) 30067 | -0.004268 | | 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | -0.005361 | | 2 1 2 1 | 5 8 2 5 | 243 180 | (+) 29583 | 0.003676 | | 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | -0.004049 | | 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | -0.003754 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | 0.004625 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | 0.005247 | | 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | 0.004398 | | 3 1 3 1 | 2 4 2 4 | 286 133 | (+) 40888 | -0.004541 | | 3 1 3 1 | 2 5 2 4 | 286 134 | (-) 40889 | -0.007827 | | 3 1 3 1 | 2 9 2 4 | 286 138 | (-) 40893 | -0.004179 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.006541 | | 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | 0.005132 | | 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | -0.004210 | | 3 1 3 1 | 1 2 2 5 | 285 174 | (-) 40644 | -0.003838 | | 3 1 3 1 | 2 2 2 5 | 286 174 | (-) 40929 | 0.008811 | | 3 1 3 1 | 5 2 2 5 | 289 174 | (+) 41790 | 0.003633 | | 3 1 3 1 | 1 3 2 5 | 285 175 | (-) 40645 | 0.004095 | | 3 1 3 1 | 2 3 2 5 | 286 175 | (+) 40930 | -0.003836 | | 3 1 3 1 | 2 3 2 5 | 286 175 | (-) 40930 | -0.006286 | | 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | 0.004317 | | 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | -0.005088 | | 3 1 3 1 | 5 3 2 5 | 289 175 | (-) 41791 | -0.004110 | | 3 1 3 1 | 7 3 2 5 | 291 175 | (+) 42370 | -0.003713 | | 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | 0.005496 | | 3 1 3 1 | 2 5 2 5 | 286 177 | (-) 40932 | 0.003841 | | 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | -0.003928 | | 3 1 3 1 | 3 5 2 5 | 287 177 | (-) 41218 | 0.005482 | | 3 1 3 1 | 7 5 2 5 | 291 177 | (-) 42372 | -0.004268 | | 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | -0.005361 | | 3 1 3 1 | 5 8 2 5 | 289 180 | (+) 41796 | 0.003676 | | 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | 0.014002 | | 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | -0.006159 | | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.009852 | | 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | -0.006808 | | 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | 0.009264 | | 3 2 3 2 | 5 1 2 2 | 289 239 | (+) 41855 | 0.004781 | | 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | -0.006808 | | 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | -0.009264 | | 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | -0.008046 | | 3 2 3 2 | 4 2 2 2 | 288 240 | (+) 41568 | -0.003780 | | 3 2 3 2 | 4 2 2 2 | 288 240 | (-) 41568 | -0.004422 | | 3 2 3 2 | 7 2 2 2 | 291 240 | (+) 42435 | 0.005060 | | 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | -0.008046 | | 3 2 3 2 | 2 4 2 2 | 286 242 | (+) 40997 | -0.003780 | | 3 2 3 2 | 2 4 2 2 | 286 242 | (-) 40997 | 0.004422 | | 3 2 3 2 | 5 4 2 2 | 289 242 | (+) 41858 | 0.003927 | | 3 2 3 2 | 1 5 2 2 | 285 243 | (+) 40713 | 0.004781 | | 3 2 3 2 | 4 5 2 2 | 288 243 | (+) 41571 | 0.003927 | | 3 2 3 2 | 2 7 2 2 | 286 245 | (+) 41000 | 0.005060 | | 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | 0.014002 | | 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | -0.006159 | | 2 2 1 1 | 2 1 4 4 | 71 70 | (-) 49833 | 0.003776 | | 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | -0.003956 | | 2 2 1 1 | 5 2 5 4 | 97 71 | (-) 52005 | -0.005275 | | 1 2 2 1 | 2 2 2 4 | 160 71 | (-) 60069 | 0.004283 | | 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | -0.005921 | | 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | -0.013572 | | 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | 0.004084 | | 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | 0.006780 | | 1 2 2 1 | 2 2 2 5 | 160 94 | (-) 60092 | -0.003627 | | 1 2 2 1 | 4 2 2 5 | 162 94 | (-) 60413 | 0.011262 | | 1 2 2 1 | 8 2 2 5 | 166 94 | (-) 61067 | 0.004104 | | 1 2 2 1 | 10 2 2 5 | 168 94 | (-) 61400 | -0.006235 | | 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | 0.008393 | | 1 2 2 1 | 13 2 2 5 | 171 94 | (-) 61907 | 0.004224 | | 4 2 3 1 | 1 2 2 4 | 213 71 | (+) 69927 | 0.004541 | | 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | 0.013572 | | 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | -0.006780 | | 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | -0.011262 | | 4 2 3 1 | 2 2 2 5 | 214 94 | (-) 70163 | 0.006235 | | 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | 0.008393 | | 1 1 2 2 | 11 4 2 2 | 169 162 | (-) 61636 | 0.003863 | | 4 1 3 2 | 3 4 2 2 | 215 162 | (+) 70445 | -0.011012 | | 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | 0.011012 | | 4 4 3 3 | 3 1 2 2 | 215 213 | (-) 70496 | -0.003863 | | 3 3 1 1 | 2 1 4 4 | 71 70 | (-) 74809 | 0.003776 | | 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | -0.003956 | | 3 3 1 1 | 5 2 5 4 | 97 71 | (-) 76981 | -0.005275 | | 4 3 2 1 | 1 2 2 4 | 127 71 | (+) 80326 | 0.004541 | | 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | 0.013572 | | 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | -0.006780 | | 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | -0.011262 | | 4 3 2 1 | 2 2 2 5 | 128 94 | (-) 80476 | 0.006235 | | 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | 0.008393 | | 1 3 3 1 | 2 2 2 4 | 182 71 | (-) 88796 | 0.004283 | | 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | -0.005921 | | 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | 0.013572 | | 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | 0.004084 | | 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | -0.006780 | | 1 3 3 1 | 2 2 2 5 | 182 94 | (-) 88819 | -0.003627 | | 1 3 3 1 | 4 2 2 5 | 184 94 | (-) 89184 | -0.011262 | | 1 3 3 1 | 8 2 2 5 | 188 94 | (-) 89926 | 0.004104 | | 1 3 3 1 | 10 2 2 5 | 190 94 | (-) 90303 | 0.006235 | | 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | -0.008393 | | 1 3 3 1 | 13 2 2 5 | 193 94 | (-) 90876 | 0.004224 | | 4 4 2 2 | 3 1 2 2 | 129 127 | (-) 80637 | -0.003863 | | 1 1 3 3 | 11 4 2 2 | 191 184 | (-) 90583 | 0.003863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9308 Printed all single excitations greater than 0.199183 Printed all double excitations greater than 0.003612 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= 0.521587 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.490358 13.343324 2 0.509904 13.875204 3 0.521587 14.193103 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.200212277144090 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1604 % Double Excitation Contribution (+/-): 0.3401 % / 0.4995 % ||T1||/||T2|| : 10.8678 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 | | 0.664471 | | 3 3 | 1 2 | 285 | | 0.664471 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.037552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9405 Printed all single excitations greater than 0.199159 Printed all double excitations greater than 0.018326 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8791 % Double Excitation Contribution (+/-): 0.2044 % / 0.9166 % ||T1||/||T2|| : 9.3920 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 | | 0.690552 | | 3 3 | 1 2 | 285 | | -0.690552 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.046567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.198876 Printed all double excitations greater than 0.021175 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1847 % Double Excitation Contribution (+/-): 0.1923 % / 0.6229 % ||T1||/||T2|| : 11.0299 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 | | -0.656267 | | 3 3 | 2 2 | 286 | | -0.656267 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.003938 | | 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | -0.004049 | | 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | -0.003754 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | 0.004625 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | 0.005247 | | 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | 0.004398 | | 2 1 2 1 | 2 4 2 4 | 240 133 | (+) 28813 | 0.004541 | | 2 1 2 1 | 2 5 2 4 | 240 134 | (-) 28814 | -0.007827 | | 2 1 2 1 | 2 9 2 4 | 240 138 | (-) 28818 | -0.004179 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.006541 | | 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | 0.005132 | | 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | -0.004210 | | 2 1 2 1 | 1 2 2 5 | 239 174 | (-) 28615 | -0.003838 | | 2 1 2 1 | 2 2 2 5 | 240 174 | (-) 28854 | 0.008811 | | 2 1 2 1 | 5 2 2 5 | 243 174 | (+) 29577 | 0.003633 | | 2 1 2 1 | 1 3 2 5 | 239 175 | (-) 28616 | 0.004095 | | 2 1 2 1 | 2 3 2 5 | 240 175 | (+) 28855 | -0.003836 | | 2 1 2 1 | 2 3 2 5 | 240 175 | (-) 28855 | -0.006286 | | 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | 0.004317 | | 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | -0.005088 | | 2 1 2 1 | 5 3 2 5 | 243 175 | (-) 29578 | -0.004110 | | 2 1 2 1 | 7 3 2 5 | 245 175 | (+) 30065 | -0.003713 | | 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | 0.005496 | | 2 1 2 1 | 2 5 2 5 | 240 177 | (-) 28857 | 0.003841 | | 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | -0.003928 | | 2 1 2 1 | 3 5 2 5 | 241 177 | (-) 29097 | 0.005482 | | 2 1 2 1 | 7 5 2 5 | 245 177 | (-) 30067 | -0.004268 | | 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | -0.005361 | | 2 1 2 1 | 5 8 2 5 | 243 180 | (+) 29583 | 0.003676 | | 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | -0.004049 | | 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | -0.003754 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | 0.004625 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | 0.005247 | | 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | 0.004398 | | 3 1 3 1 | 2 4 2 4 | 286 133 | (+) 40888 | -0.004541 | | 3 1 3 1 | 2 5 2 4 | 286 134 | (-) 40889 | -0.007827 | | 3 1 3 1 | 2 9 2 4 | 286 138 | (-) 40893 | -0.004179 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.006541 | | 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | 0.005132 | | 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | -0.004210 | | 3 1 3 1 | 1 2 2 5 | 285 174 | (-) 40644 | -0.003838 | | 3 1 3 1 | 2 2 2 5 | 286 174 | (-) 40929 | 0.008811 | | 3 1 3 1 | 5 2 2 5 | 289 174 | (+) 41790 | 0.003633 | | 3 1 3 1 | 1 3 2 5 | 285 175 | (-) 40645 | 0.004095 | | 3 1 3 1 | 2 3 2 5 | 286 175 | (+) 40930 | -0.003836 | | 3 1 3 1 | 2 3 2 5 | 286 175 | (-) 40930 | -0.006286 | | 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | 0.004317 | | 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | -0.005088 | | 3 1 3 1 | 5 3 2 5 | 289 175 | (-) 41791 | -0.004110 | | 3 1 3 1 | 7 3 2 5 | 291 175 | (+) 42370 | -0.003713 | | 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | 0.005496 | | 3 1 3 1 | 2 5 2 5 | 286 177 | (-) 40932 | 0.003841 | | 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | -0.003928 | | 3 1 3 1 | 3 5 2 5 | 287 177 | (-) 41218 | 0.005482 | | 3 1 3 1 | 7 5 2 5 | 291 177 | (-) 42372 | -0.004268 | | 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | -0.005361 | | 3 1 3 1 | 5 8 2 5 | 289 180 | (+) 41796 | 0.003676 | | 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | 0.014002 | | 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | -0.006159 | | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.009852 | | 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | -0.006808 | | 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | 0.009264 | | 3 2 3 2 | 5 1 2 2 | 289 239 | (+) 41855 | 0.004781 | | 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | -0.006808 | | 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | -0.009264 | | 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | -0.008046 | | 3 2 3 2 | 4 2 2 2 | 288 240 | (+) 41568 | -0.003780 | | 3 2 3 2 | 4 2 2 2 | 288 240 | (-) 41568 | -0.004422 | | 3 2 3 2 | 7 2 2 2 | 291 240 | (+) 42435 | 0.005060 | | 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | -0.008046 | | 3 2 3 2 | 2 4 2 2 | 286 242 | (+) 40997 | -0.003780 | | 3 2 3 2 | 2 4 2 2 | 286 242 | (-) 40997 | 0.004422 | | 3 2 3 2 | 5 4 2 2 | 289 242 | (+) 41858 | 0.003927 | | 3 2 3 2 | 1 5 2 2 | 285 243 | (+) 40713 | 0.004781 | | 3 2 3 2 | 4 5 2 2 | 288 243 | (+) 41571 | 0.003927 | | 3 2 3 2 | 2 7 2 2 | 286 245 | (+) 41000 | 0.005060 | | 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | 0.014002 | | 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | -0.006159 | | 2 2 1 1 | 2 1 4 4 | 71 70 | (-) 49833 | 0.003776 | | 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | -0.003956 | | 2 2 1 1 | 5 2 5 4 | 97 71 | (-) 52005 | -0.005275 | | 1 2 2 1 | 2 2 2 4 | 160 71 | (-) 60069 | 0.004283 | | 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | -0.005921 | | 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | -0.013572 | | 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | 0.004084 | | 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | 0.006780 | | 1 2 2 1 | 2 2 2 5 | 160 94 | (-) 60092 | -0.003627 | | 1 2 2 1 | 4 2 2 5 | 162 94 | (-) 60413 | 0.011262 | | 1 2 2 1 | 8 2 2 5 | 166 94 | (-) 61067 | 0.004104 | | 1 2 2 1 | 10 2 2 5 | 168 94 | (-) 61400 | -0.006235 | | 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | 0.008393 | | 1 2 2 1 | 13 2 2 5 | 171 94 | (-) 61907 | 0.004224 | | 4 2 3 1 | 1 2 2 4 | 213 71 | (+) 69927 | 0.004541 | | 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | 0.013572 | | 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | -0.006780 | | 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | -0.011262 | | 4 2 3 1 | 2 2 2 5 | 214 94 | (-) 70163 | 0.006235 | | 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | 0.008393 | | 1 1 2 2 | 11 4 2 2 | 169 162 | (-) 61636 | 0.003863 | | 4 1 3 2 | 3 4 2 2 | 215 162 | (+) 70445 | -0.011012 | | 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | 0.011012 | | 4 4 3 3 | 3 1 2 2 | 215 213 | (-) 70496 | -0.003863 | | 3 3 1 1 | 2 1 4 4 | 71 70 | (-) 74809 | 0.003776 | | 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | -0.003956 | | 3 3 1 1 | 5 2 5 4 | 97 71 | (-) 76981 | -0.005275 | | 4 3 2 1 | 1 2 2 4 | 127 71 | (+) 80326 | 0.004541 | | 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | 0.013572 | | 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | -0.006780 | | 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | -0.011262 | | 4 3 2 1 | 2 2 2 5 | 128 94 | (-) 80476 | 0.006235 | | 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | 0.008393 | | 1 3 3 1 | 2 2 2 4 | 182 71 | (-) 88796 | 0.004283 | | 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | -0.005921 | | 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | 0.013572 | | 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | 0.004084 | | 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | -0.006780 | | 1 3 3 1 | 2 2 2 5 | 182 94 | (-) 88819 | -0.003627 | | 1 3 3 1 | 4 2 2 5 | 184 94 | (-) 89184 | -0.011262 | | 1 3 3 1 | 8 2 2 5 | 188 94 | (-) 89926 | 0.004104 | | 1 3 3 1 | 10 2 2 5 | 190 94 | (-) 90303 | 0.006235 | | 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | -0.008393 | | 1 3 3 1 | 13 2 2 5 | 193 94 | (-) 90876 | 0.004224 | | 4 4 2 2 | 3 1 2 2 | 129 127 | (-) 80637 | -0.003863 | | 1 1 3 3 | 11 4 2 2 | 191 184 | (-) 90583 | 0.003863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9308 Printed all single excitations greater than 0.199183 Printed all double excitations greater than 0.003612 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= 0.509904 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.490356 13.343264 2 0.509901 13.875125 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 -459.211897756612075 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1604 % Double Excitation Contribution (+/-): 0.3401 % / 0.4995 % ||T1||/||T2|| : 10.8678 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 | | 0.664471 | | 3 3 | 1 2 | 285 | | 0.664471 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.037552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9405 Printed all single excitations greater than 0.199159 Printed all double excitations greater than 0.018326 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8791 % Double Excitation Contribution (+/-): 0.2044 % / 0.9166 % ||T1||/||T2|| : 9.3920 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 | | 0.690552 | | 3 3 | 1 2 | 285 | | -0.690552 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.046567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.198876 Printed all double excitations greater than 0.021175 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.490356 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.490378 13.343867 Converged root to diff. -0.000022 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.231421116739909 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1618 % Double Excitation Contribution (+/-): 0.3392 % / 0.4989 % ||T1||/||T2|| : 10.8770 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 | | 0.664479 | | 3 3 | 1 2 | 285 | | 0.664479 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.037485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9405 Printed all single excitations greater than 0.199160 Printed all double excitations greater than 0.018310 ******************************************************************************* -------------------------- 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= 0.512721 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3760285709 10.2322579164 2 0.4513005893 12.2805137309 3 0.5105520767 13.8928287174 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.345770657103515 @@ 2 2 -459.270498638644995 @@ 2 3 -459.211247151323903 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5588 % Double Excitation Contribution : 4.4412 % ||T1||/||T2|| : 4.6386 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 | | 0.953519 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.093305 | | 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.069096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.195508 Printed all double excitations greater than 0.042148 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7938 % Double Excitation Contribution : 4.2062 % ||T1||/||T2|| : 4.7722 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 | | 0.858524 | | 1 2 | 3 2 | 161 | | -0.376701 | | 1 2 | 5 2 | 163 | | 0.203206 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.052380 | | 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.056736 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.067353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.195749 Printed all double excitations greater than 0.041018 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5532 % Double Excitation Contribution : 4.4468 % ||T1||/||T2|| : 4.6355 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 | | 0.433225 | | 1 2 | 3 2 | 161 | | 0.823573 | | 1 2 | 5 2 | 163 | | -0.211165 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.066118 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.047429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.195503 Printed all double excitations greater than 0.042175 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= 0.510552 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.376029 10.232283 2 0.451302 12.280556 3 0.510553 13.892866 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.211245764692706 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5588 % Double Excitation Contribution : 4.4412 % ||T1||/||T2|| : 4.6386 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 | | 0.953520 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.093305 | | 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.069097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.195508 Printed all double excitations greater than 0.042148 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7938 % Double Excitation Contribution : 4.2062 % ||T1||/||T2|| : 4.7722 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 | | 0.858526 | | 1 2 | 3 2 | 161 | | -0.376697 | | 1 2 | 5 2 | 163 | | 0.203204 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.052380 | | 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.056736 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.067353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.195749 Printed all double excitations greater than 0.041018 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5532 % Double Excitation Contribution : 4.4468 % ||T1||/||T2|| : 4.6355 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 | | 0.433218 | | 1 2 | 3 2 | 161 | | 0.823577 | | 1 2 | 5 2 | 163 | | -0.211166 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.066118 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.047428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.195503 Printed all double excitations greater than 0.042175 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= 0.451302 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.376095 10.234063 2 0.451371 12.282426 Converged root to diff. -0.000069 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.270428358230674 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5799 % Double Excitation Contribution : 4.4201 % ||T1||/||T2|| : 4.6501 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 | | 0.953633 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.092955 | | 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.068742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.195530 Printed all double excitations greater than 0.042048 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8080 % Double Excitation Contribution : 4.1920 % ||T1||/||T2|| : 4.7807 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 | | 0.858621 | | 1 2 | 3 2 | 161 | | -0.376694 | | 1 2 | 5 2 | 163 | | 0.203171 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.052147 | | 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.056558 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.067147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.195763 Printed all double excitations greater than 0.040949 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.376095 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.376175 10.236234 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 -459.345624535603463 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6041 % Double Excitation Contribution : 4.3959 % ||T1||/||T2|| : 4.6635 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.953761 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.092555 | | 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.068335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.195555 Printed all double excitations greater than 0.041933 ******************************************************************************* -------------------------- 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= 0.497511 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3658039981 9.9540331367 2 0.4215766282 11.4716836029 3 0.4956991118 13.4886589845 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.355995229934479 @@ 2 2 -459.300222599830079 @@ 2 3 -459.226100116164901 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7609 % Double Excitation Contribution (+/-): 0.2804 % / 0.9587 % ||T1||/||T2|| : 8.9277 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 | | 0.944054 | | 1 2 | 3 2 | 161 | | -0.274219 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.036336 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.024875 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.034442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198757 Printed all double excitations greater than 0.022263 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0011 % Double Excitation Contribution (+/-): 0.1937 % / 0.8051 % ||T1||/||T2|| : 9.9556 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 | | 0.735792 | | 1 2 | 3 2 | 161 | | -0.527969 | | 1 2 | 5 2 | 163 | | 0.310067 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.020688 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.026468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.198999 Printed all double excitations greater than 0.019989 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7463 % Double Excitation Contribution (+/-): 0.2651 % / 0.9885 % ||T1||/||T2|| : 8.8751 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 | | 0.632096 | | 1 2 | 3 2 | 161 | | 0.707315 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | 0.022739 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.026293 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.029762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9497 Printed all single excitations greater than 0.198742 Printed all double excitations greater than 0.022393 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= 0.495699 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.365803 9.953999 2 0.421576 11.471680 3 0.495698 13.488634 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 -459.226101045381824 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7609 % Double Excitation Contribution (+/-): 0.2804 % / 0.9587 % ||T1||/||T2|| : 8.9277 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 | | 0.944056 | | 1 2 | 3 2 | 161 | | -0.274213 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.036336 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.024875 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.034442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198757 Printed all double excitations greater than 0.022263 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0011 % Double Excitation Contribution (+/-): 0.1937 % / 0.8051 % ||T1||/||T2|| : 9.9556 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 | | 0.735796 | | 1 2 | 3 2 | 161 | | -0.527968 | | 1 2 | 5 2 | 163 | | 0.310065 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.020688 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.026468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.198999 Printed all double excitations greater than 0.019989 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7464 % Double Excitation Contribution (+/-): 0.2651 % / 0.9885 % ||T1||/||T2|| : 8.8751 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 | | 0.632089 | | 1 2 | 3 2 | 161 | | 0.707320 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | 0.022739 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.026293 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.029762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9497 Printed all single excitations greater than 0.198742 Printed all double excitations greater than 0.022393 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= 0.421576 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.365870 9.955818 2 0.421644 11.473506 Converged root to diff. -0.000067 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.300155634623820 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7683 % Double Excitation Contribution (+/-): 0.2784 % / 0.9533 % ||T1||/||T2|| : 8.9548 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 | | 0.944102 | | 1 2 | 3 2 | 161 | | -0.274196 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.036161 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.024694 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.034231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198764 Printed all double excitations greater than 0.022196 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0050 % Double Excitation Contribution (+/-): 0.1928 % / 0.8022 % ||T1||/||T2|| : 9.9749 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 | | 0.735850 | | 1 2 | 3 2 | 161 | | -0.527952 | | 1 2 | 5 2 | 163 | | 0.310030 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.020598 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.026375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.199002 Printed all double excitations greater than 0.019950 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.365870 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.365919 9.957175 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 -459.355879761533288 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7732 % Double Excitation Contribution (+/-): 0.2771 % / 0.9498 % ||T1||/||T2|| : 8.9728 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 | | 0.944137 | | 1 2 | 3 2 | 161 | | -0.274175 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.036052 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.024587 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.034104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198769 Printed all double excitations greater than 0.022152 ******************************************************************************* -------------------------- 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= 0.512721 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3760285709 10.2322579164 2 0.4513005894 12.2805137310 3 0.5105520767 13.8928287173 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.345770657103685 @@ 3 2 -459.270498638643289 @@ 3 3 -459.211247151327655 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5588 % Double Excitation Contribution : 4.4412 % ||T1||/||T2|| : 4.6386 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 | | 0.953519 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.093305 | | 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.069096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.195508 Printed all double excitations greater than 0.042148 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7938 % Double Excitation Contribution : 4.2062 % ||T1||/||T2|| : 4.7722 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 | | 0.858524 | | 1 3 | 3 2 | 183 | | -0.376701 | | 1 3 | 5 2 | 185 | | 0.203206 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.052380 | | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.067353 | | 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.056736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.195749 Printed all double excitations greater than 0.041018 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5532 % Double Excitation Contribution : 4.4468 % ||T1||/||T2|| : 4.6355 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 | | 0.433225 | | 1 3 | 3 2 | 183 | | 0.823573 | | 1 3 | 5 2 | 185 | | -0.211165 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.047429 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.066118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.195503 Printed all double excitations greater than 0.042175 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= 0.510552 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.376029 10.232283 2 0.451302 12.280556 3 0.510553 13.892866 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.211245764693444 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5588 % Double Excitation Contribution : 4.4412 % ||T1||/||T2|| : 4.6386 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 | | 0.953520 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.093305 | | 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.069097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.195508 Printed all double excitations greater than 0.042148 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7938 % Double Excitation Contribution : 4.2062 % ||T1||/||T2|| : 4.7722 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 | | 0.858526 | | 1 3 | 3 2 | 183 | | -0.376697 | | 1 3 | 5 2 | 185 | | 0.203204 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.052380 | | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.067353 | | 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.056736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.195749 Printed all double excitations greater than 0.041018 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5532 % Double Excitation Contribution : 4.4468 % ||T1||/||T2|| : 4.6355 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 | | 0.433218 | | 1 3 | 3 2 | 183 | | 0.823577 | | 1 3 | 5 2 | 185 | | -0.211166 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.047428 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.066118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.195503 Printed all double excitations greater than 0.042175 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= 0.451302 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.376095 10.234063 2 0.451371 12.282426 Converged root to diff. -0.000069 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.270428358231300 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5799 % Double Excitation Contribution : 4.4201 % ||T1||/||T2|| : 4.6501 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 | | 0.953633 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.092955 | | 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.068742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.195530 Printed all double excitations greater than 0.042048 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8080 % Double Excitation Contribution : 4.1920 % ||T1||/||T2|| : 4.7807 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 | | 0.858621 | | 1 3 | 3 2 | 183 | | -0.376694 | | 1 3 | 5 2 | 185 | | 0.203171 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.052147 | | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.067147 | | 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.056558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.195763 Printed all double excitations greater than 0.040949 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.376095 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.376175 10.236234 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 -459.345624535603349 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6041 % Double Excitation Contribution : 4.3959 % ||T1||/||T2|| : 4.6635 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.953761 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.092555 | | 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.068335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.195555 Printed all double excitations greater than 0.041933 ******************************************************************************* -------------------------- 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= 0.497511 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3658039981 9.9540331367 2 0.4215766282 11.4716836029 3 0.4956991118 13.4886589845 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.355995229934592 @@ 3 2 -459.300222599830306 @@ 3 3 -459.226100116166378 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7609 % Double Excitation Contribution (+/-): 0.2804 % / 0.9587 % ||T1||/||T2|| : 8.9277 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 | | 0.944054 | | 1 3 | 3 2 | 183 | | -0.274219 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.036336 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.034442 | | 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.024875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198757 Printed all double excitations greater than 0.022263 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0011 % Double Excitation Contribution (+/-): 0.1937 % / 0.8051 % ||T1||/||T2|| : 9.9556 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 | | 0.735792 | | 1 3 | 3 2 | 183 | | -0.527969 | | 1 3 | 5 2 | 185 | | 0.310067 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.020688 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.026468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.198999 Printed all double excitations greater than 0.019989 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7463 % Double Excitation Contribution (+/-): 0.2651 % / 0.9885 % ||T1||/||T2|| : 8.8751 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 | | 0.632096 | | 1 3 | 3 2 | 183 | | 0.707315 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.026293 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.029762 | | 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | -0.022739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9497 Printed all single excitations greater than 0.198742 Printed all double excitations greater than 0.022393 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= 0.495699 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.365803 9.953999 2 0.421576 11.471680 3 0.495698 13.488634 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 -459.226101045382279 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7609 % Double Excitation Contribution (+/-): 0.2804 % / 0.9587 % ||T1||/||T2|| : 8.9277 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 | | 0.944056 | | 1 3 | 3 2 | 183 | | -0.274213 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.036336 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.034442 | | 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.024875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198757 Printed all double excitations greater than 0.022263 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0011 % Double Excitation Contribution (+/-): 0.1937 % / 0.8051 % ||T1||/||T2|| : 9.9556 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 | | 0.735796 | | 1 3 | 3 2 | 183 | | -0.527968 | | 1 3 | 5 2 | 185 | | 0.310065 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.020688 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.026468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.198999 Printed all double excitations greater than 0.019989 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7464 % Double Excitation Contribution (+/-): 0.2651 % / 0.9885 % ||T1||/||T2|| : 8.8751 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 | | 0.632089 | | 1 3 | 3 2 | 183 | | 0.707320 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.026293 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.029762 | | 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | -0.022739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9497 Printed all single excitations greater than 0.198742 Printed all double excitations greater than 0.022393 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= 0.421576 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.365870 9.955818 2 0.421644 11.473506 Converged root to diff. -0.000067 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.300155634624616 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7683 % Double Excitation Contribution (+/-): 0.2784 % / 0.9533 % ||T1||/||T2|| : 8.9548 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 | | 0.944102 | | 1 3 | 3 2 | 183 | | -0.274196 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.036161 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.034231 | | 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.024694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198764 Printed all double excitations greater than 0.022196 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0050 % Double Excitation Contribution (+/-): 0.1928 % / 0.8022 % ||T1||/||T2|| : 9.9749 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 | | 0.735850 | | 1 3 | 3 2 | 183 | | -0.527952 | | 1 3 | 5 2 | 185 | | 0.310030 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.020598 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.026375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.199002 Printed all double excitations greater than 0.019950 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.365870 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.365919 9.957175 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 -459.355879761533402 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7732 % Double Excitation Contribution (+/-): 0.2771 % / 0.9498 % ||T1||/||T2|| : 8.9728 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 | | 0.944137 | | 1 3 | 3 2 | 183 | | -0.274175 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.036052 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.034104 | | 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.024587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198769 Printed all double excitations greater than 0.022152 ******************************************************************************* -------------------------- 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= 0.579699 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5203585780 14.1596771936 2 0.5240115022 14.2590783165 3 0.5787176833 15.7477092283 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.201440649968049 @@ 4 2 -459.197787725803209 @@ 4 3 -459.143081544733377 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5030 % Double Excitation Contribution : 4.4970 % ||T1||/||T2|| : 4.6084 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 | | 0.685626 | | 3 2 | 1 2 | 79 | | 0.685626 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.063139 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.056100 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.056100 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.063139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.195451 Printed all double excitations greater than 0.042412 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6836 % Double Excitation Contribution : 4.3164 % ||T1||/||T2|| : 4.7082 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 | | 0.684117 | | 3 2 | 1 2 | 79 | | -0.684117 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.053285 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.053285 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.053285 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.053285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.195636 Printed all double excitations greater than 0.041552 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9655 % Double Excitation Contribution : 4.0345 % ||T1||/||T2|| : 4.8771 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 | | 0.684766 | | 3 2 | 2 2 | 80 | | -0.684766 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.008735 | | 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.010088 | | 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.008735 | | 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.010088 | | 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | -0.010733 | | 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.029070 | | 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | 0.015953 | | 1 2 3 1 | 30 2 1 4 | 167 71 | 15777 | 0.008248 | | 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | 0.014626 | | 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.029070 | | 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.014626 | | 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | -0.012695 | | 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | 0.016903 | | 1 2 3 1 | 25 2 1 5 | 162 94 | 20901 | 0.027581 | | 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | -0.012999 | | 1 2 3 1 | 31 2 1 5 | 168 94 | 20907 | -0.013130 | | 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | 0.017160 | | 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | -0.027581 | | 1 2 3 1 | 34 2 2 5 | 214 94 | 20953 | 0.013130 | | 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.017160 | | 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.029070 | | 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | 0.027581 | | 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.014626 | | 3 1 1 2 | 2 13 5 1 | 94 128 | 28415 | -0.013130 | | 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.017160 | | 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | 0.012695 | | 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | 0.010733 | | 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | -0.016903 | | 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | -0.029070 | | 3 1 1 2 | 2 26 5 2 | 94 184 | 40903 | 0.027581 | | 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.015953 | | 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | 0.012999 | | 3 1 1 2 | 2 31 4 2 | 71 189 | 41995 | -0.008248 | | 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | 0.014626 | | 3 1 1 2 | 2 32 5 2 | 94 190 | 42241 | -0.013130 | | 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | 0.017160 | | 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.009615 | | 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.014206 | | 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | 0.015930 | | 1 1 3 2 | 34 12 1 1 | 171 127 | 28269 | 0.009287 | | 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | -0.008322 | | 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | 0.008322 | | 1 1 3 2 | 25 23 1 2 | 162 181 | 40302 | 0.009615 | | 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.009615 | | 1 1 3 2 | 25 25 1 2 | 162 183 | 40748 | -0.014206 | | 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.014206 | | 1 1 3 2 | 22 26 1 2 | 159 184 | 40968 | 0.009615 | | 1 1 3 2 | 24 26 1 2 | 161 184 | 40970 | -0.014206 | | 1 1 3 2 | 29 26 1 2 | 166 184 | 40975 | 0.015930 | | 1 1 3 2 | 32 26 1 2 | 169 184 | 40978 | -0.008322 | | 1 1 3 2 | 34 26 1 2 | 171 184 | 40980 | 0.009287 | | 1 1 3 2 | 25 30 1 2 | 162 188 | 41863 | 0.015930 | | 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | -0.015930 | | 1 1 3 2 | 25 33 1 2 | 162 191 | 42532 | 0.008322 | | 1 1 3 2 | 25 35 1 2 | 162 193 | 42978 | 0.009287 | | 1 1 3 2 | 33 35 2 2 | 213 193 | 43029 | -0.009287 | | 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.009937 | | 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | -0.015135 | | 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.020894 | | 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | -0.009965 | | 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | 0.012121 | | 4 1 1 1 | 11 38 3 4 | 33 167 | 74164 | -0.009738 | | 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | 0.009937 | | 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | 0.009071 | | 4 1 1 1 | 8 40 4 4 | 41 169 | 74466 | -0.011319 | | 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.020044 | | 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.012257 | | 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | 0.009960 | | 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | -0.018843 | | 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | 0.013882 | | 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.018357 | | 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.011011 | | 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | 0.020894 | | 3 1 2 1 | 12 10 2 3 | 90 96 | 63784 | -0.009738 | | 3 1 2 1 | 23 36 1 4 | 78 165 | 73915 | 0.010112 | | 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | -0.032434 | | 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | -0.016325 | | 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.014612 | | 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | 0.018843 | | 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | 0.011722 | | 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | -0.009088 | | 3 1 2 1 | 15 5 2 5 | 93 177 | 75694 | 0.008361 | | 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.018357 | | 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.011011 | | 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | -0.020894 | | 2 1 3 1 | 12 10 2 3 | 136 96 | 63830 | 0.009738 | | 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.009937 | | 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.018357 | | 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | 0.015195 | | 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | 0.008843 | | 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | 0.011011 | | 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | -0.016166 | | 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.010105 | | 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | -0.018843 | | 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | -0.011062 | | 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | 0.008606 | | 2 1 3 1 | 8 1 2 5 | 132 173 | 75145 | 0.008517 | | 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | 0.018843 | | 2 2 3 2 | 10 23 2 2 | 134 261 | 88083 | -0.010112 | | 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | 0.015135 | | 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | 0.020894 | | 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | 0.009965 | | 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | -0.012121 | | 4 3 1 3 | 10 2 4 1 | 43 263 | 88286 | -0.009738 | | 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | 0.009937 | | 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | 0.016325 | | 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.014612 | | 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | -0.018843 | | 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | -0.011722 | | 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | -0.009071 | | 4 3 1 3 | 7 4 5 1 | 51 265 | 88588 | 0.011319 | | 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | 0.011062 | | 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | -0.008606 | | 4 3 1 3 | 8 9 4 1 | 41 270 | 89313 | -0.008517 | | 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | 0.018843 | | 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | -0.018843 | | 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | -0.013883 | | 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | 0.016166 | | 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | 0.009088 | | 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.018357 | | 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.015195 | | 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | -0.008843 | | 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | 0.011011 | | 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.010105 | | 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | 0.018843 | | 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | 0.032434 | | 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.020044 | | 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.012257 | | 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | -0.009960 | | 2 3 3 3 | 2 12 1 1 | 103 273 | 89816 | -0.008361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.195924 Printed all double excitations greater than 0.008034 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= 0.578718 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.520359 14.159698 2 0.524012 14.259095 3 0.578718 15.747731 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 -459.143080745615691 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5030 % Double Excitation Contribution : 4.4970 % ||T1||/||T2|| : 4.6084 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 | | 0.685626 | | 3 2 | 1 2 | 79 | | 0.685626 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.063139 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.056100 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.056100 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.063139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.195451 Printed all double excitations greater than 0.042412 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6836 % Double Excitation Contribution : 4.3164 % ||T1||/||T2|| : 4.7082 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 | | 0.684117 | | 3 2 | 1 2 | 79 | | -0.684117 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.053285 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.053285 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.053285 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.053285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.195636 Printed all double excitations greater than 0.041552 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9655 % Double Excitation Contribution : 4.0345 % ||T1||/||T2|| : 4.8771 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 | | 0.684766 | | 3 2 | 2 2 | 80 | | -0.684766 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.008735 | | 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.010088 | | 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.008735 | | 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.010088 | | 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | -0.010733 | | 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.029070 | | 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | 0.015953 | | 1 2 3 1 | 30 2 1 4 | 167 71 | 15777 | 0.008248 | | 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | 0.014626 | | 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.029070 | | 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.014626 | | 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | -0.012695 | | 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | 0.016903 | | 1 2 3 1 | 25 2 1 5 | 162 94 | 20901 | 0.027581 | | 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | -0.012999 | | 1 2 3 1 | 31 2 1 5 | 168 94 | 20907 | -0.013130 | | 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | 0.017160 | | 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | -0.027581 | | 1 2 3 1 | 34 2 2 5 | 214 94 | 20953 | 0.013130 | | 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.017160 | | 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.029070 | | 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | 0.027581 | | 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.014626 | | 3 1 1 2 | 2 13 5 1 | 94 128 | 28415 | -0.013130 | | 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.017160 | | 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | 0.012695 | | 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | 0.010733 | | 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | -0.016903 | | 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | -0.029070 | | 3 1 1 2 | 2 26 5 2 | 94 184 | 40903 | 0.027581 | | 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.015953 | | 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | 0.012999 | | 3 1 1 2 | 2 31 4 2 | 71 189 | 41995 | -0.008248 | | 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | 0.014626 | | 3 1 1 2 | 2 32 5 2 | 94 190 | 42241 | -0.013130 | | 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | 0.017160 | | 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.009615 | | 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.014206 | | 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | 0.015930 | | 1 1 3 2 | 34 12 1 1 | 171 127 | 28269 | 0.009287 | | 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | -0.008322 | | 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | 0.008322 | | 1 1 3 2 | 25 23 1 2 | 162 181 | 40302 | 0.009615 | | 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.009615 | | 1 1 3 2 | 25 25 1 2 | 162 183 | 40748 | -0.014206 | | 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.014206 | | 1 1 3 2 | 22 26 1 2 | 159 184 | 40968 | 0.009615 | | 1 1 3 2 | 24 26 1 2 | 161 184 | 40970 | -0.014206 | | 1 1 3 2 | 29 26 1 2 | 166 184 | 40975 | 0.015930 | | 1 1 3 2 | 32 26 1 2 | 169 184 | 40978 | -0.008322 | | 1 1 3 2 | 34 26 1 2 | 171 184 | 40980 | 0.009287 | | 1 1 3 2 | 25 30 1 2 | 162 188 | 41863 | 0.015930 | | 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | -0.015930 | | 1 1 3 2 | 25 33 1 2 | 162 191 | 42532 | 0.008322 | | 1 1 3 2 | 25 35 1 2 | 162 193 | 42978 | 0.009287 | | 1 1 3 2 | 33 35 2 2 | 213 193 | 43029 | -0.009287 | | 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.009937 | | 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | -0.015135 | | 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.020894 | | 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | -0.009965 | | 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | 0.012121 | | 4 1 1 1 | 11 38 3 4 | 33 167 | 74164 | -0.009738 | | 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | 0.009937 | | 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | 0.009071 | | 4 1 1 1 | 8 40 4 4 | 41 169 | 74466 | -0.011319 | | 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.020044 | | 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.012257 | | 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | 0.009960 | | 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | -0.018843 | | 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | 0.013883 | | 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.018357 | | 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.011011 | | 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | 0.020894 | | 3 1 2 1 | 12 10 2 3 | 90 96 | 63784 | -0.009738 | | 3 1 2 1 | 23 36 1 4 | 78 165 | 73915 | 0.010112 | | 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | -0.032434 | | 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | -0.016325 | | 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.014612 | | 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | 0.018843 | | 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | 0.011722 | | 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | -0.009088 | | 3 1 2 1 | 15 5 2 5 | 93 177 | 75694 | 0.008361 | | 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.018357 | | 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.011011 | | 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | -0.020894 | | 2 1 3 1 | 12 10 2 3 | 136 96 | 63830 | 0.009738 | | 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.009937 | | 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.018357 | | 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | 0.015195 | | 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | 0.008843 | | 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | 0.011011 | | 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | -0.016166 | | 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.010105 | | 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | -0.018843 | | 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | -0.011062 | | 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | 0.008606 | | 2 1 3 1 | 8 1 2 5 | 132 173 | 75145 | 0.008517 | | 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | 0.018843 | | 2 2 3 2 | 10 23 2 2 | 134 261 | 88083 | -0.010112 | | 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | 0.015135 | | 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | 0.020894 | | 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | 0.009965 | | 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | -0.012121 | | 4 3 1 3 | 10 2 4 1 | 43 263 | 88286 | -0.009738 | | 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | 0.009937 | | 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | 0.016325 | | 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.014612 | | 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | -0.018843 | | 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | -0.011722 | | 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | -0.009071 | | 4 3 1 3 | 7 4 5 1 | 51 265 | 88588 | 0.011319 | | 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | 0.011062 | | 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | -0.008606 | | 4 3 1 3 | 8 9 4 1 | 41 270 | 89313 | -0.008517 | | 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | 0.018843 | | 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | -0.018843 | | 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | -0.013883 | | 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | 0.016166 | | 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | 0.009088 | | 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.018357 | | 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.015195 | | 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | -0.008843 | | 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | 0.011011 | | 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.010105 | | 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | 0.018843 | | 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | 0.032434 | | 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.020044 | | 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.012257 | | 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | -0.009960 | | 2 3 3 3 | 2 12 1 1 | 103 273 | 89816 | -0.008361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.195924 Printed all double excitations greater than 0.008034 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= 0.524012 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.520424 14.161471 2 0.524068 14.260624 Converged root to diff. -0.000056 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.197730932143600 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5190 % Double Excitation Contribution : 4.4810 % ||T1||/||T2|| : 4.6170 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 | | 0.685685 | | 3 2 | 1 2 | 79 | | 0.685685 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.063002 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.055928 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.055928 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.063002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.195468 Printed all double excitations greater than 0.042337 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6991 % Double Excitation Contribution : 4.3009 % ||T1||/||T2|| : 4.7171 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 | | 0.684175 | | 3 2 | 1 2 | 79 | | -0.684175 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.053117 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.053117 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.053117 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.053117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.195652 Printed all double excitations greater than 0.041477 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.520424 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.520427 14.161546 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 -459.201371985786182 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5190 % Double Excitation Contribution : 4.4810 % ||T1||/||T2|| : 4.6170 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 | | 0.685685 | | 3 2 | 1 2 | 79 | | 0.685685 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.063002 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.055928 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.055928 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.063002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.195468 Printed all double excitations greater than 0.042337 ******************************************************************************* -------------------------- 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= 0.553921 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5098751542 13.8744087193 2 0.5249982534 14.2859291821 3 0.5537120128 15.0672703211 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.211924073821876 @@ 4 2 -459.196800974618611 @@ 4 3 -459.168087215225512 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8767 % Double Excitation Contribution (+/-): 0.2048 % / 0.9185 % ||T1||/||T2|| : 9.3820 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 | | 0.690542 | | 3 2 | 1 2 | 79 | | 0.690542 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.025401 | | 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.021263 | | 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.021263 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.025401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.198874 Printed all double excitations greater than 0.021197 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6635 % Double Excitation Contribution (+/-): 0.2260 % / 1.1105 % ||T1||/||T2|| : 8.5919 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 | | 0.696073 | | 3 2 | 1 2 | 79 | | -0.696073 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.030653 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.030653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198659 Printed all double excitations greater than 0.023122 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1289 % Double Excitation Contribution (+/-): 0.1444 % / 0.7266 % ||T1||/||T2|| : 10.6679 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 | | 0.688805 | | 3 2 | 2 2 | 80 | | 0.688805 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | 0.003819 | | 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | -0.003819 | | 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.004769 | | 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005188 | | 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.004769 | | 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005188 | | 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.004020 | | 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | -0.005255 | | 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | -0.007063 | | 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.004096 | | 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.004926 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.004076 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.014546 | | 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.007373 | | 1 2 3 1 | 25 2 1 5 | 162 94 | (-) 20901 | 0.006017 | | 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | 0.003927 | | 1 2 3 1 | 34 2 1 5 | 171 94 | (-) 20910 | 0.004054 | | 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | 0.004806 | | 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | -0.012928 | | 1 2 3 1 | 34 2 2 5 | 214 94 | (-) 20953 | 0.006517 | | 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.008099 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.004076 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.014546 | | 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | 0.004806 | | 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | 0.012928 | | 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.007373 | | 3 1 1 2 | 2 13 5 1 | 94 128 | (-) 28415 | -0.006517 | | 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.008099 | | 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.004020 | | 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | 0.005255 | | 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | -0.007063 | | 3 1 1 2 | 2 26 5 2 | 94 184 | (-) 40903 | 0.006017 | | 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.004096 | | 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | -0.003927 | | 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.004926 | | 3 1 1 2 | 2 35 5 2 | 94 193 | (-) 42910 | -0.004054 | | 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | 0.005689 | | 1 1 3 2 | 35 12 2 1 | 215 127 | (-) 28313 | -0.003868 | | 1 1 3 2 | 25 14 1 1 | 162 129 | (-) 28706 | -0.005274 | | 1 1 3 2 | 33 14 2 1 | 213 129 | (-) 28757 | 0.003868 | | 1 1 3 2 | 25 23 1 2 | 162 181 | (-) 40302 | -0.005591 | | 1 1 3 2 | 25 25 1 2 | 162 183 | (-) 40748 | 0.007750 | | 1 1 3 2 | 22 26 1 2 | 159 184 | (+) 40968 | -0.005241 | | 1 1 3 2 | 22 26 1 2 | 159 184 | (-) 40968 | -0.005591 | | 1 1 3 2 | 23 26 1 2 | 160 184 | (+) 40969 | -0.004751 | | 1 1 3 2 | 24 26 1 2 | 161 184 | (+) 40970 | 0.006232 | | 1 1 3 2 | 24 26 1 2 | 161 184 | (-) 40970 | 0.007750 | | 1 1 3 2 | 29 26 1 2 | 166 184 | (-) 40975 | -0.008156 | | 1 1 3 2 | 32 26 1 2 | 169 184 | (-) 40978 | 0.004283 | | 1 1 3 2 | 34 26 1 2 | 171 184 | (-) 40980 | -0.004802 | | 1 1 3 2 | 35 26 2 2 | 215 184 | (-) 41024 | -0.005274 | | 1 1 3 2 | 25 30 1 2 | 162 188 | (+) 41863 | 0.006821 | | 1 1 3 2 | 25 30 1 2 | 162 188 | (-) 41863 | -0.008156 | | 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | 0.005443 | | 1 1 3 2 | 25 33 1 2 | 162 191 | (-) 42532 | -0.004283 | | 1 1 3 2 | 26 33 1 2 | 163 191 | (+) 42533 | -0.004436 | | 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | 0.005689 | | 1 1 3 2 | 25 35 1 2 | 162 193 | (-) 42978 | -0.004802 | | 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.007300 | | 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | 0.005963 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | 0.004219 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.010777 | | 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | -0.005076 | | 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | 0.006001 | | 4 1 1 1 | 11 38 3 4 | 33 167 | (-) 74164 | -0.004957 | | 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | 0.005182 | | 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.004583 | | 4 1 1 1 | 8 40 4 4 | 41 169 | (-) 74466 | -0.005741 | | 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | -0.007542 | | 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.006214 | | 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | 0.005099 | | 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | 0.005065 | | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.004324 | | 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.016341 | | 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | -0.005655 | | 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.006969 | | 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | 0.006120 | | 3 1 2 1 | 18 38 2 4 | 96 167 | (-) 74227 | 0.003863 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | -0.003734 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.004017 | | 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | -0.004782 | | 3 1 2 1 | 15 5 2 5 | 93 177 | (-) 75694 | 0.004318 | | 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | 0.003837 | | 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.005661 | | 2 1 3 1 | 23 36 1 4 | 124 165 | (-) 73961 | 0.004079 | | 2 1 3 1 | 3 36 2 4 | 127 165 | (+) 73964 | 0.003953 | | 2 1 3 1 | 7 37 2 4 | 131 166 | (+) 74115 | -0.005621 | | 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.009525 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.007671 | | 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | 0.004449 | | 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.005597 | | 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.008181 | | 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | -0.004840 | | 2 1 3 1 | 14 38 2 4 | 138 167 | (-) 74269 | -0.003796 | | 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.005093 | | 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | -0.009576 | | 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | -0.005455 | | 2 1 3 1 | 19 3 2 5 | 143 175 | (-) 75450 | 0.003766 | | 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | 0.003837 | | 3 2 2 2 | 10 23 2 2 | 88 261 | (-) 88037 | 0.004079 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.004324 | | 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.007300 | | 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | 0.005963 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.004219 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | -0.010777 | | 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | -0.005076 | | 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | 0.006001 | | 4 3 1 3 | 10 2 4 1 | 43 263 | (-) 88286 | 0.004957 | | 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | -0.005182 | | 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | -0.005655 | | 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.006969 | | 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | 0.006120 | | 4 3 1 3 | 5 3 1 1 | 5 264 | (-) 88395 | 0.003863 | | 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.004583 | | 4 3 1 3 | 7 4 5 1 | 51 265 | (-) 88588 | -0.005741 | | 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | -0.005455 | | 4 3 1 3 | 8 11 5 1 | 52 272 | (-) 89618 | 0.003766 | | 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | 0.005065 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.005661 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.008181 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | -0.003734 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.004017 | | 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | -0.004782 | | 2 3 3 3 | 17 1 2 1 | 141 262 | (+) 88237 | 0.005621 | | 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | 0.009525 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.007671 | | 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | 0.004449 | | 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.005597 | | 2 3 3 3 | 1 2 1 1 | 102 263 | (-) 88345 | -0.003796 | | 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.005093 | | 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | -0.009576 | | 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.016341 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | 0.004840 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | -0.007542 | | 2 3 3 3 | 15 8 2 1 | 139 269 | (+) 89264 | -0.003953 | | 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.006214 | | 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | 0.005099 | | 2 3 3 3 | 2 12 1 1 | 103 273 | (-) 89816 | 0.004318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.199127 Printed all double excitations greater than 0.003733 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= 0.553712 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.509875 13.874407 2 0.524998 14.285927 3 0.553712 15.067271 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 -459.168087176013955 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8767 % Double Excitation Contribution (+/-): 0.2048 % / 0.9185 % ||T1||/||T2|| : 9.3820 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 | | 0.690542 | | 3 2 | 1 2 | 79 | | 0.690542 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.025401 | | 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.021263 | | 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.021263 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.025401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.198874 Printed all double excitations greater than 0.021197 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6635 % Double Excitation Contribution (+/-): 0.2260 % / 1.1105 % ||T1||/||T2|| : 8.5919 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 | | 0.696073 | | 3 2 | 1 2 | 79 | | -0.696073 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.030653 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.030653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198659 Printed all double excitations greater than 0.023122 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1289 % Double Excitation Contribution (+/-): 0.1444 % / 0.7266 % ||T1||/||T2|| : 10.6679 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 | | 0.688805 | | 3 2 | 2 2 | 80 | | 0.688805 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | 0.003819 | | 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | -0.003819 | | 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.004769 | | 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005188 | | 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.004769 | | 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005188 | | 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.004020 | | 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | -0.005255 | | 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | -0.007063 | | 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.004096 | | 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.004926 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.004076 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.014546 | | 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.007373 | | 1 2 3 1 | 25 2 1 5 | 162 94 | (-) 20901 | 0.006017 | | 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | 0.003927 | | 1 2 3 1 | 34 2 1 5 | 171 94 | (-) 20910 | 0.004054 | | 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | 0.004806 | | 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | -0.012928 | | 1 2 3 1 | 34 2 2 5 | 214 94 | (-) 20953 | 0.006517 | | 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.008099 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.004076 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.014546 | | 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | 0.004806 | | 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | 0.012928 | | 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.007373 | | 3 1 1 2 | 2 13 5 1 | 94 128 | (-) 28415 | -0.006517 | | 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.008099 | | 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.004020 | | 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | 0.005255 | | 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | -0.007063 | | 3 1 1 2 | 2 26 5 2 | 94 184 | (-) 40903 | 0.006017 | | 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.004096 | | 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | -0.003927 | | 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.004926 | | 3 1 1 2 | 2 35 5 2 | 94 193 | (-) 42910 | -0.004054 | | 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | 0.005689 | | 1 1 3 2 | 35 12 2 1 | 215 127 | (-) 28313 | -0.003868 | | 1 1 3 2 | 25 14 1 1 | 162 129 | (-) 28706 | -0.005274 | | 1 1 3 2 | 33 14 2 1 | 213 129 | (-) 28757 | 0.003868 | | 1 1 3 2 | 25 23 1 2 | 162 181 | (-) 40302 | -0.005591 | | 1 1 3 2 | 25 25 1 2 | 162 183 | (-) 40748 | 0.007750 | | 1 1 3 2 | 22 26 1 2 | 159 184 | (+) 40968 | -0.005241 | | 1 1 3 2 | 22 26 1 2 | 159 184 | (-) 40968 | -0.005591 | | 1 1 3 2 | 23 26 1 2 | 160 184 | (+) 40969 | -0.004751 | | 1 1 3 2 | 24 26 1 2 | 161 184 | (+) 40970 | 0.006232 | | 1 1 3 2 | 24 26 1 2 | 161 184 | (-) 40970 | 0.007750 | | 1 1 3 2 | 29 26 1 2 | 166 184 | (-) 40975 | -0.008156 | | 1 1 3 2 | 32 26 1 2 | 169 184 | (-) 40978 | 0.004283 | | 1 1 3 2 | 34 26 1 2 | 171 184 | (-) 40980 | -0.004802 | | 1 1 3 2 | 35 26 2 2 | 215 184 | (-) 41024 | -0.005274 | | 1 1 3 2 | 25 30 1 2 | 162 188 | (+) 41863 | 0.006821 | | 1 1 3 2 | 25 30 1 2 | 162 188 | (-) 41863 | -0.008156 | | 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | 0.005443 | | 1 1 3 2 | 25 33 1 2 | 162 191 | (-) 42532 | -0.004283 | | 1 1 3 2 | 26 33 1 2 | 163 191 | (+) 42533 | -0.004436 | | 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | 0.005689 | | 1 1 3 2 | 25 35 1 2 | 162 193 | (-) 42978 | -0.004802 | | 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.007300 | | 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | 0.005963 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | 0.004219 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.010777 | | 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | -0.005076 | | 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | 0.006001 | | 4 1 1 1 | 11 38 3 4 | 33 167 | (-) 74164 | -0.004957 | | 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | 0.005182 | | 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.004583 | | 4 1 1 1 | 8 40 4 4 | 41 169 | (-) 74466 | -0.005741 | | 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | -0.007542 | | 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.006214 | | 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | 0.005099 | | 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | 0.005065 | | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.004324 | | 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.016341 | | 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | -0.005655 | | 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.006969 | | 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | 0.006120 | | 3 1 2 1 | 18 38 2 4 | 96 167 | (-) 74227 | 0.003863 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | -0.003734 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.004017 | | 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | -0.004782 | | 3 1 2 1 | 15 5 2 5 | 93 177 | (-) 75694 | 0.004318 | | 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | 0.003837 | | 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.005661 | | 2 1 3 1 | 23 36 1 4 | 124 165 | (-) 73961 | 0.004079 | | 2 1 3 1 | 3 36 2 4 | 127 165 | (+) 73964 | 0.003953 | | 2 1 3 1 | 7 37 2 4 | 131 166 | (+) 74115 | -0.005621 | | 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.009525 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.007671 | | 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | 0.004449 | | 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.005597 | | 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.008181 | | 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | -0.004840 | | 2 1 3 1 | 14 38 2 4 | 138 167 | (-) 74269 | -0.003796 | | 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.005093 | | 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | -0.009576 | | 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | -0.005455 | | 2 1 3 1 | 19 3 2 5 | 143 175 | (-) 75450 | 0.003766 | | 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | 0.003837 | | 3 2 2 2 | 10 23 2 2 | 88 261 | (-) 88037 | 0.004079 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.004324 | | 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.007300 | | 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | 0.005963 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.004219 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | -0.010777 | | 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | -0.005076 | | 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | 0.006001 | | 4 3 1 3 | 10 2 4 1 | 43 263 | (-) 88286 | 0.004957 | | 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | -0.005182 | | 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | -0.005655 | | 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.006969 | | 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | 0.006120 | | 4 3 1 3 | 5 3 1 1 | 5 264 | (-) 88395 | 0.003863 | | 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.004583 | | 4 3 1 3 | 7 4 5 1 | 51 265 | (-) 88588 | -0.005741 | | 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | -0.005455 | | 4 3 1 3 | 8 11 5 1 | 52 272 | (-) 89618 | 0.003766 | | 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | 0.005065 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.005661 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.008181 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | -0.003734 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.004017 | | 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | -0.004782 | | 2 3 3 3 | 17 1 2 1 | 141 262 | (+) 88237 | 0.005621 | | 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | 0.009525 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.007671 | | 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | 0.004449 | | 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.005597 | | 2 3 3 3 | 1 2 1 1 | 102 263 | (-) 88345 | -0.003796 | | 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.005093 | | 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | -0.009576 | | 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.016341 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | 0.004840 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | -0.007542 | | 2 3 3 3 | 15 8 2 1 | 139 269 | (+) 89264 | -0.003953 | | 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.006214 | | 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | 0.005099 | | 2 3 3 3 | 2 12 1 1 | 103 273 | (-) 89816 | 0.004318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.199127 Printed all double excitations greater than 0.003733 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= 0.524998 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.509902 13.875129 2 0.525029 14.286769 Converged root to diff. -0.000031 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.196770103917800 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8787 % Double Excitation Contribution (+/-): 0.2044 % / 0.9170 % ||T1||/||T2|| : 9.3904 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 | | 0.690551 | | 3 2 | 1 2 | 79 | | 0.690551 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.025361 | | 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.021227 | | 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.021227 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.025361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.198876 Printed all double excitations greater than 0.021179 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6660 % Double Excitation Contribution (+/-): 0.2256 % / 1.1084 % ||T1||/||T2|| : 8.6000 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 | | 0.696083 | | 3 2 | 1 2 | 79 | | -0.696083 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.030616 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.030616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198661 Printed all double excitations greater than 0.023100 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.509902 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.509898 13.875027 Converged root to diff. 0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.211901349642858 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8787 % Double Excitation Contribution (+/-): 0.2044 % / 0.9170 % ||T1||/||T2|| : 9.3904 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 | | 0.690551 | | 3 2 | 1 2 | 79 | | 0.690551 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.025361 | | 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.021227 | | 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.021227 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.025361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.198876 Printed all double excitations greater than 0.021179 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -459.3324024240 Total MP2 energy: -459.6967284272 Total CC2 energy: -459.6978858425 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5254901 | 14.29931 | 115331.743 | 97.67 | | ^1A1 | 2 | 0.5674440 | 15.44094 | 124539.564 | 96.97 | | ^1A1 | 3 | 0.5732499 | 15.59892 | 125813.820 | 95.66 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4924942 | 13.40145 | 108089.977 | 99.42 | | ^3A1 | 2 | 0.5135760 | 13.97511 | 112716.898 | 99.25 | | ^3A1 | 3 | 0.5250970 | 14.28862 | 115245.471 | 99.47 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3794171 | 10.32446 | 83272.417 | 97.00 | | ^1B1 | 2 | 0.4562832 | 12.41610 | 100142.582 | 97.33 | | ^1B1 | 3 | 0.5158285 | 14.03641 | 113211.270 | 97.21 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3687906 | 10.03530 | 80940.187 | 99.13 | | ^3B1 | 2 | 0.4250932 | 11.56738 | 93297.180 | 99.34 | | ^3B1 | 3 | 0.4996761 | 13.59688 | 109666.237 | 99.16 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3794171 | 10.32446 | 83272.417 | 97.00 | | ^1B2 | 2 | 0.4562832 | 12.41610 | 100142.582 | 97.33 | | ^1B2 | 3 | 0.5158285 | 14.03641 | 113211.270 | 97.21 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3687906 | 10.03530 | 80940.187 | 99.13 | | ^3B2 | 2 | 0.4250932 | 11.56738 | 93297.180 | 99.34 | | ^3B2 | 3 | 0.4996761 | 13.59688 | 109666.237 | 99.16 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5254902 | 14.29931 | 115331.757 | 97.17 | | ^1A2 | 2 | 0.5290625 | 14.39652 | 116115.802 | 97.32 | | ^1A2 | 3 | 0.5858107 | 15.94072 | 128570.591 | 97.67 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5135766 | 13.97513 | 112717.033 | 99.25 | | ^3A2 | 2 | 0.5302574 | 14.42904 | 116378.054 | 99.13 | | ^3A2 | 3 | 0.5579875 | 15.18361 | 122464.100 | 99.46 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.1723957525 2 ^1A1 -459.1304418334 3 ^1A1 -459.1246358950 1 ^3A1 -459.2053916643 2 ^3A1 -459.1843098627 3 ^3A1 -459.1727888354 1 ^1B1 -459.3184687881 2 ^1B1 -459.2416026603 3 ^1B1 -459.1820573386 1 ^3B1 -459.3290952131 2 ^3B1 -459.2727926069 3 ^3B1 -459.1982096947 1 ^1B2 -459.3184687881 2 ^1B2 -459.2416026603 3 ^1B2 -459.1820573386 1 ^3B2 -459.3290952131 2 ^3B2 -459.2727926069 3 ^3B2 -459.1982096947 1 ^1A2 -459.1723956872 2 ^1A2 -459.1688233175 3 ^1A2 -459.1120751203 1 ^3A2 -459.1843092444 2 ^3A2 -459.1676284080 3 ^3A2 -459.1398983414 Total SCF energy: -459.3324024240 Total RSTAR energy: -459.6978858425 Total CCSD energy: -459.7112859371 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5226534 | 14.22212 | 114709.157 | 96.87 | | ^1A1 | 2 | 0.5644058 | 15.35826 | 123872.754 | 95.17 | | ^1A1 | 3 | 0.5691443 | 15.48720 | 124912.740 | 94.91 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4911728 | 13.36549 | 107799.970 | 99.29 | | ^3A1 | 2 | 0.5116017 | 13.92139 | 112283.583 | 99.08 | | ^3A1 | 3 | 0.5218737 | 14.20091 | 114538.045 | 99.29 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3786483 | 10.30354 | 83103.686 | 96.39 | | ^1B1 | 2 | 0.4533272 | 12.33566 | 99493.821 | 96.44 | | ^1B1 | 3 | 0.5127211 | 13.95185 | 112529.263 | 96.26 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3677311 | 10.00647 | 80707.644 | 99.00 | | ^3B1 | 2 | 0.4225132 | 11.49717 | 92730.921 | 99.16 | | ^3B1 | 3 | 0.4975110 | 13.53796 | 109191.033 | 98.98 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3786483 | 10.30354 | 83103.686 | 96.39 | | ^1B2 | 2 | 0.4533272 | 12.33566 | 99493.821 | 96.44 | | ^1B2 | 3 | 0.5127211 | 13.95185 | 112529.263 | 96.26 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3677311 | 10.00647 | 80707.644 | 99.00 | | ^3B2 | 2 | 0.4225132 | 11.49717 | 92730.921 | 99.16 | | ^3B2 | 3 | 0.4975110 | 13.53796 | 109191.033 | 98.98 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5226534 | 14.22212 | 114709.151 | 96.25 | | ^1A2 | 2 | 0.5262593 | 14.32024 | 115500.561 | 96.45 | | ^1A2 | 3 | 0.5796990 | 15.77441 | 127229.221 | 96.45 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5116017 | 13.92139 | 112283.587 | 99.08 | | ^3A2 | 2 | 0.5269246 | 14.33835 | 115646.573 | 98.90 | | ^3A2 | 3 | 0.5539208 | 15.07295 | 121571.565 | 99.24 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.1886325571 2 ^1A1 -459.1468801357 3 ^1A1 -459.1421416095 1 ^3A1 -459.2201131296 2 ^3A1 -459.1996842841 3 ^3A1 -459.1894121992 1 ^1B1 -459.3326376790 2 ^1B1 -459.2579587297 3 ^1B1 -459.1985648861 1 ^3B1 -459.3435548497 2 ^3B1 -459.2887727669 3 ^3B1 -459.2137749780 1 ^1B2 -459.3326376790 2 ^1B2 -459.2579587297 3 ^1B2 -459.1985648861 1 ^3B2 -459.3435548497 2 ^3B2 -459.2887727669 3 ^3B2 -459.2137749780 1 ^1A2 -459.1886325854 2 ^1A2 -459.1850266544 3 ^1A2 -459.1315869455 1 ^3A2 -459.1996842644 2 ^3A2 -459.1843613761 3 ^3A2 -459.1573651243 Total SCF energy: -459.3324024240 Total RSTAR energy: -459.7112859371 Total CC3 energy: -459.7217992280 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5204288 | 14.16159 | 114220.915 | 96.30 | | ^1A1 | 2 | 0.5608229 | 15.26077 | 123086.406 | 93.75 | | ^1A1 | 3 | 0.5649395 | 15.37279 | 123989.896 | 93.68 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4903781 | 13.34387 | 107625.554 | 99.16 | | ^3A1 | 2 | 0.5099015 | 13.87512 | 111910.436 | 98.88 | | ^3A1 | 3 | 0.5215870 | 14.19310 | 114475.103 | 99.18 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3761747 | 10.23623 | 82560.801 | 95.60 | | ^1B1 | 2 | 0.4513709 | 12.28243 | 99064.454 | 95.81 | | ^1B1 | 3 | 0.5105535 | 13.89287 | 112053.532 | 95.55 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3659195 | 9.95718 | 80310.039 | 98.77 | | ^3B1 | 2 | 0.4216436 | 11.47351 | 92540.071 | 99.00 | | ^3B1 | 3 | 0.4956982 | 13.48863 | 108793.175 | 98.75 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3761747 | 10.23623 | 82560.801 | 95.60 | | ^1B2 | 2 | 0.4513709 | 12.28243 | 99064.454 | 95.81 | | ^1B2 | 3 | 0.5105535 | 13.89287 | 112053.532 | 95.55 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3659195 | 9.95718 | 80310.039 | 98.77 | | ^3B2 | 2 | 0.4216436 | 11.47351 | 92540.071 | 99.00 | | ^3B2 | 3 | 0.4956982 | 13.48863 | 108793.175 | 98.75 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5204272 | 14.16155 | 114220.576 | 95.52 | | ^1A2 | 2 | 0.5240683 | 14.26062 | 115019.695 | 95.70 | | ^1A2 | 3 | 0.5787185 | 15.74773 | 127014.024 | 95.97 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5098979 | 13.87503 | 111909.648 | 98.88 | | ^3A2 | 2 | 0.5250291 | 14.28677 | 115230.572 | 98.67 | | ^3A2 | 3 | 0.5537121 | 15.06727 | 121525.747 | 99.13 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.2013704437 2 ^1A1 -459.1609762940 3 ^1A1 -459.1568596893 1 ^3A1 -459.2314211167 2 ^3A1 -459.2118977566 3 ^3A1 -459.2002122771 1 ^1B1 -459.3456245356 2 ^1B1 -459.2704283582 3 ^1B1 -459.2112457647 1 ^3B1 -459.3558797615 2 ^3B1 -459.3001556346 3 ^3B1 -459.2261010454 1 ^1B2 -459.3456245356 2 ^1B2 -459.2704283582 3 ^1B2 -459.2112457647 1 ^3B2 -459.3558797615 2 ^3B2 -459.3001556346 3 ^3B2 -459.2261010454 1 ^1A2 -459.2013719858 2 ^1A2 -459.1977309321 3 ^1A2 -459.1430807456 1 ^3A2 -459.2119013496 2 ^3A2 -459.1967701039 3 ^3A2 -459.1680871760 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 39054.065 10660.356 Date and time (Linux) : Wed Jan 22 22:02:15 2020 Host name : nazare074.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 10 hours 50 minutes 58 seconds Total wall time used in DALTON: 2 hours 57 minutes 41 seconds Date and time (Linux) : Wed Jan 22 22:02:15 2020 Host name : nazare074.cluster