************************************************************************ *************** 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 19:35:54 2020 Host name : nazare095.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/HCl/QZ 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 3.300 ******************************************************************* *********** 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 0.09244385 Isotope 1 1 : 0.00000000 0.00000000 -3.20755615 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 -3.2075561535 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0924438465 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 H z 3 2 Cl z 6 Symmetry B1 ( 2) 3 H x 1 4 Cl x 4 Symmetry B2 ( 3) 5 H y 2 6 Cl y 5 Interatomic separations (in Angstrom): -------------------------------------- H Cl ------ ------ H : 0.000000 Cl : 1.746285 0.000000 Max interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 2.987278 0.000000 1.000000 0.000000 IC 2.987278 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 169177.11 MHz ( 5.643141 cm-1) @ Nuclear repulsion energy : 5.151515151515 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 48 25 25 11 Symmetry A1 ( 1) 1 H s 1 2 H s 2 3 H s 3 4 H s 4 5 H pz 7 6 H pz 10 7 H pz 13 8 H dxx 14 9 H dyy 17 10 H dzz 19 11 H dxx 20 12 H dyy 23 13 H dzz 25 14 H fxxz 28 15 H fyyz 33 16 H fzzz 35 17 Cl s 36 18 Cl s 37 19 Cl s 38 20 Cl s 39 21 Cl s 40 22 Cl s 41 23 Cl pz 44 24 Cl pz 47 25 Cl pz 50 26 Cl pz 53 27 Cl pz 56 28 Cl dxx 57 29 Cl dyy 60 30 Cl dzz 62 31 Cl dxx 63 32 Cl dyy 66 33 Cl dzz 68 34 Cl dxx 69 35 Cl dyy 72 36 Cl dzz 74 37 Cl fxxz 77 38 Cl fyyz 82 39 Cl fzzz 84 40 Cl fxxz 87 41 Cl fyyz 92 42 Cl fzzz 94 43 Cl g500 95 44 Cl g500 98 45 Cl g500 100 46 Cl g500 105 47 Cl g500 107 48 Cl g500 109 Symmetry B1 ( 2) 49 H px 5 50 H px 8 51 H px 11 52 H dxz 16 53 H dxz 22 54 H fxxx 26 55 H fxyy 29 56 H fxzz 31 57 Cl px 42 58 Cl px 45 59 Cl px 48 60 Cl px 51 61 Cl px 54 62 Cl dxz 59 63 Cl dxz 65 64 Cl dxz 71 65 Cl fxxx 75 66 Cl fxyy 78 67 Cl fxzz 80 68 Cl fxxx 85 69 Cl fxyy 88 70 Cl fxzz 90 71 Cl g500 97 72 Cl g500 102 73 Cl g500 104 Symmetry B2 ( 3) 74 H py 6 75 H py 9 76 H py 12 77 H dyz 18 78 H dyz 24 79 H fxxy 27 80 H fyyy 32 81 H fyzz 34 82 Cl py 43 83 Cl py 46 84 Cl py 49 85 Cl py 52 86 Cl py 55 87 Cl dyz 61 88 Cl dyz 67 89 Cl dyz 73 90 Cl fxxy 76 91 Cl fyyy 81 92 Cl fyzz 83 93 Cl fxxy 86 94 Cl fyyy 91 95 Cl fyzz 93 96 Cl g500 99 97 Cl g500 106 98 Cl g500 108 Symmetry A2 ( 4) 99 H dxy 15 100 H dxy 21 101 H fxyz 30 102 Cl dxy 58 103 Cl dxy 64 104 Cl dxy 70 105 Cl fxyz 79 106 Cl fxyz 89 107 Cl g500 96 108 Cl g500 101 109 Cl g500 103 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z -1.63601076 -4.15832431 -13.87067687 Time used in DERHAM is 0.20 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 4120115 ( 22.9% ) HERMIT - Megabytes written: 47.178 Time used in TWOINT is 2.87 seconds Total CPU time used in HERMIT: 3.41 seconds Total wall time used in HERMIT: 0.87 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 9 3 3 1 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -104.884257 -10.683723 -8.072319 -2.407274 -0.661603 -0.333481 -0.222224 -0.189731 -0.021535 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 19:35:55 2020 Host name : nazare095.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 109 | 48 25 25 11 @ Number of basis functions 109 | 48 25 25 11 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 5 2 2 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -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 0.87 seconds WALL time used in FORMSUP is 0.29 seconds @ 1 -459.975118520 1.40D+00 -4.60D+02 5 2 2 0 Virial theorem: -V/T = 2.004273 @ MULPOP H 0.08; Cl -0.08; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -460.035044036 2.64D-01 -5.99D-02 5 2 2 0 Virial theorem: -V/T = 1.999684 @ MULPOP H 0.20; Cl -0.20; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -460.039168641 8.20D-02 -4.12D-03 5 2 2 0 Virial theorem: -V/T = 2.001151 @ MULPOP H 0.19; Cl -0.19; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -460.039651884 2.03D-02 -4.83D-04 5 2 2 0 Virial theorem: -V/T = 2.000711 @ MULPOP H 0.21; Cl -0.21; ----------------------------------------------------------------------------- @ 5 -460.039733896 6.31D-03 -8.20D-05 5 2 2 0 Virial theorem: -V/T = 2.000746 @ MULPOP H 0.22; Cl -0.22; ----------------------------------------------------------------------------- @ 6 -460.039742891 1.64D-03 -8.99D-06 5 2 2 0 Virial theorem: -V/T = 2.000755 @ MULPOP H 0.22; Cl -0.22; ----------------------------------------------------------------------------- @ 7 -460.039743325 2.52D-04 -4.34D-07 5 2 2 0 Virial theorem: -V/T = 2.000757 @ MULPOP H 0.22; Cl -0.22; ----------------------------------------------------------------------------- @ 8 -460.039743334 6.22D-05 -8.91D-09 5 2 2 0 Virial theorem: -V/T = 2.000757 @ MULPOP H 0.22; Cl -0.22; ----------------------------------------------------------------------------- @ 9 -460.039743334 1.22D-05 -5.22D-10 5 2 2 0 Virial theorem: -V/T = 2.000757 @ MULPOP H 0.22; Cl -0.22; ----------------------------------------------------------------------------- @ 10 -460.039743334 1.37D-06 -1.94D-11 5 2 2 0 Virial theorem: -V/T = 2.000757 @ MULPOP H 0.22; Cl -0.22; ----------------------------------------------------------------------------- @ 11 -460.039743334 3.19D-07 -2.84D-13 5 2 2 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -460.039743334336 3.19D-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 -104.86054135 -10.58025168 -8.04676824 -1.06445354 -0.52990808 0.01119468 0.23411897 0.25208514 0.35632768 0.52569573 0.61742277 0.93354596 0.94190409 1.12965336 1.38910999 1.45812140 1.47900765 1.51783003 1.96107207 2.12580731 2.23759824 2.35061461 2.46814826 3.07977735 3.21111013 2 B1 -8.04537003 -0.46685582 0.30171288 0.42551656 0.69897960 1.13961375 1.45077788 1.56720151 1.62837407 1.89517860 2.31250134 2.58662201 3.93040936 3.98368104 4.05324239 4.30265244 4.49903523 4.52931990 5.99024571 6.22899200 6.53872286 8.45242958 3 B2 -8.04537003 -0.46685582 0.30171288 0.42551656 0.69897960 1.13961375 1.45077788 1.56720151 1.62837407 1.89517860 2.31250134 2.58662201 3.93040936 3.98368104 4.05324239 4.30265244 4.49903523 4.52931990 5.99024571 6.22899200 6.53872286 8.45242958 4 A2 0.52569573 1.47900765 1.51783003 2.12580731 3.92862908 3.94860187 4.01909592 4.30219904 6.10139483 8.08984984 8.71561018 E(LUMO) : 0.01119468 au (symmetry 1) - E(HOMO) : -0.46685582 au (symmetry 3) ------------------------------------------ gap : 0.47805050 au --- Writing SIRIFC interface file CPU and wall time for SCF : 1.736 0.506 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -460.039743334336 @ Nuclear repulsion: 5.151515151515 @ Electronic energy: -465.191258485851 @ Final gradient norm: 0.000000318687 Date and time (Linux) : Wed Jan 22 19:35:55 2020 Host name : nazare095.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 22Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :s -0.0000 -0.0004 -0.0002 0.1516 0.5852 0.6705 0.1093 2 H :s 0.0000 0.0000 -0.0001 -0.0049 -0.0199 0.0106 -0.2285 3 H :s -0.0000 0.0003 -0.0001 -0.0343 -0.0334 -0.3071 2.1451 4 H :s -0.0000 0.0002 -0.0000 -0.0347 -0.0591 0.9496 -1.7476 5 H :pz -0.0000 -0.0000 -0.0000 -0.0018 0.0024 0.0155 -0.0649 6 H :pz 0.0000 -0.0001 -0.0000 0.0155 0.0060 -0.0742 0.2378 7 H :pz -0.0000 0.0001 -0.0001 0.0082 0.0287 0.0118 -0.1305 8 H :dxx -0.0000 -0.0000 0.0000 0.0002 0.0004 0.0026 -0.0106 9 H :dyy -0.0000 -0.0000 0.0000 0.0002 0.0004 0.0026 -0.0106 10 H :dzz -0.0000 -0.0000 -0.0000 0.0004 0.0008 0.0024 -0.0101 11 H :dxx 0.0000 -0.0000 -0.0000 0.0007 -0.0005 0.0210 -0.1299 12 H :dyy 0.0000 -0.0000 -0.0000 0.0007 -0.0005 0.0210 -0.1299 13 H :dzz 0.0000 0.0000 -0.0000 0.0030 0.0033 0.0236 -0.1261 14 H :fxxz -0.0000 -0.0000 -0.0000 -0.0011 0.0001 0.0072 -0.0262 15 H :fyyz -0.0000 -0.0000 -0.0000 -0.0011 0.0001 0.0072 -0.0262 16 H :fzzz 0.0000 0.0000 0.0000 -0.0009 0.0006 0.0067 -0.0240 17 Cl :s 1.0002 -0.0001 -0.0000 0.0001 -0.0002 -0.0001 -0.0059 18 Cl :s 0.0025 -1.0030 0.0014 -0.0008 -0.0067 -0.0071 -0.0999 19 Cl :s 0.0065 -0.0088 -0.0076 0.9720 -0.1804 -0.2167 -0.1876 20 Cl :s 0.0011 0.0093 -0.0009 0.0164 0.0106 0.0565 1.8734 21 Cl :s -0.0034 -0.0167 0.0011 -0.0333 0.0002 0.2521 -1.4885 22 Cl :s -0.0015 0.0007 0.0021 -0.0048 -0.0979 -1.0070 -3.3441 23 Cl :pz -0.0022 -0.0046 0.9877 -0.0001 0.0105 -0.0920 0.0332 24 Cl :pz -0.0070 -0.0257 -0.0389 -0.0147 -0.7019 0.2430 0.3470 25 Cl :pz 0.0041 0.0163 0.0253 0.0121 0.0080 0.4261 -0.1509 26 Cl :pz 0.0043 0.0162 0.0254 -0.0182 -0.0421 -0.6991 0.2987 27 Cl :pz 0.0016 0.0059 0.0081 0.0035 0.0204 0.6194 -0.2067 28 Cl :dxx -0.0006 0.0030 0.0012 -0.0000 -0.0070 -0.0076 0.0406 29 Cl :dyy -0.0006 0.0030 0.0012 -0.0000 -0.0070 -0.0076 0.0406 30 Cl :dzz -0.0006 -0.0002 -0.0011 0.0020 0.0159 0.0180 0.0843 31 Cl :dxx -0.0001 -0.0039 -0.0008 0.0017 0.0096 0.0188 0.2519 32 Cl :dyy -0.0001 -0.0039 -0.0008 0.0017 0.0096 0.0188 0.2519 33 Cl :dzz -0.0000 0.0050 0.0056 -0.0004 -0.0106 -0.0104 0.2383 34 Cl :dxx -0.0001 0.0011 0.0001 0.0032 0.0020 0.0900 0.6576 35 Cl :dyy -0.0001 0.0011 0.0001 0.0032 0.0020 0.0900 0.6576 36 Cl :dzz -0.0001 0.0009 0.0002 0.0040 0.0298 0.0964 0.7919 40 Cl :fxxz -0.0001 -0.0005 -0.0009 0.0030 0.0067 0.0930 -0.0360 41 Cl :fyyz -0.0001 -0.0005 -0.0009 0.0030 0.0067 0.0930 -0.0360 42 Cl :fzzz -0.0001 -0.0004 -0.0010 0.0013 0.0007 0.0952 -0.0334 43 Cl :g500 -0.0000 0.0007 0.0002 0.0001 -0.0012 -0.0016 0.0140 44 Cl :g500 -0.0001 0.0014 0.0003 0.0002 -0.0024 -0.0032 0.0281 45 Cl :g500 -0.0001 0.0006 -0.0003 0.0007 0.0012 0.0028 0.0286 46 Cl :g500 -0.0000 0.0007 0.0002 0.0001 -0.0012 -0.0016 0.0140 47 Cl :g500 -0.0001 0.0006 -0.0003 0.0007 0.0012 0.0028 0.0286 48 Cl :g500 -0.0000 -0.0001 -0.0005 0.0008 0.0032 0.0046 0.0170 Orbital 8 9 10 11 12 13 14 1 H :s -0.0351 -0.1911 0.0000 -0.1753 0.7143 -0.6637 -2.3751 2 H :s -0.1311 -0.0472 -0.0000 -0.1737 -0.0298 0.0326 -1.4654 3 H :s 1.1459 0.1160 -0.0000 1.5350 0.3740 -0.1519 6.9790 4 H :s -1.2131 2.1026 -0.0000 -0.6179 0.5185 -1.7020 -0.0402 5 H :pz 0.0019 0.1591 0.0000 -0.4549 0.4380 -0.6122 0.2552 6 H :pz 0.0059 -0.5710 -0.0000 1.6449 -1.6355 2.2751 -0.9808 7 H :pz 0.1258 0.5545 0.0000 -0.9583 1.7830 -2.2131 1.2600 8 H :dxx -0.0038 0.0017 0.0013 -0.0052 0.0100 -0.0078 -0.0256 9 H :dyy -0.0038 0.0017 -0.0013 -0.0052 0.0100 -0.0078 -0.0256 10 H :dzz -0.0062 0.0015 0.0000 -0.0077 -0.0007 -0.0016 -0.0341 11 H :dxx -0.0690 -0.0107 -0.0078 -0.0911 0.0259 -0.0261 -0.5571 12 H :dyy -0.0690 -0.0107 0.0078 -0.0911 0.0259 -0.0261 -0.5571 13 H :dzz -0.0511 0.0428 -0.0000 -0.0447 0.1124 -0.1082 -0.4631 14 H :fxxz 0.0009 0.0597 0.0003 -0.1668 0.1629 -0.2214 0.0878 15 H :fyyz 0.0009 0.0597 -0.0003 -0.1668 0.1629 -0.2214 0.0878 16 H :fzzz -0.0002 0.0605 0.0000 -0.1676 0.1643 -0.2313 0.0983 17 Cl :s 0.0114 -0.0060 -0.0000 -0.0026 0.0239 0.0208 -0.0025 18 Cl :s 0.1912 -0.1031 0.0000 -0.0462 0.4556 0.4003 -0.0469 19 Cl :s 0.2316 -0.1199 -0.0000 -0.0900 1.7054 1.5515 -0.1576 20 Cl :s -3.8839 2.3738 -0.0000 0.9412 -8.7173 -8.4670 1.2183 21 Cl :s 1.7640 0.0764 0.0000 -0.8198 10.9950 7.6931 -1.3737 22 Cl :s 10.3393 -9.1799 0.0000 -1.4081 8.2649 15.7542 -2.2197 23 Cl :pz -0.3930 -1.0013 -0.0000 -0.5277 -0.4292 0.0132 -0.9444 24 Cl :pz -1.5251 -3.9099 -0.0000 -1.9269 -1.0869 -0.1782 -2.9626 25 Cl :pz 1.9127 4.4108 0.0000 2.3334 3.0956 -0.6139 5.2931 26 Cl :pz -3.3656 -7.1264 0.0000 -3.8405 -6.4112 1.5641 -9.4678 27 Cl :pz 1.0503 3.9097 0.0000 1.2213 1.5852 -1.6131 2.2223 28 Cl :dxx -0.1146 0.0489 -0.0684 0.0748 -0.2182 -0.2372 0.0513 29 Cl :dyy -0.1146 0.0489 0.0684 0.0748 -0.2182 -0.2372 0.0513 30 Cl :dzz -0.1015 0.0891 0.0000 -0.0705 -0.2421 -0.1350 -0.0252 31 Cl :dxx -0.5157 0.3381 -0.0532 0.1130 -1.1645 -1.1431 0.1112 32 Cl :dyy -0.5157 0.3381 0.0532 0.1130 -1.1645 -1.1431 0.1112 33 Cl :dzz -0.5229 0.2913 -0.0000 0.1718 -1.2046 -1.2000 0.2844 34 Cl :dxx -1.7681 1.3800 -0.4864 0.5523 -2.3087 -3.3693 0.4196 35 Cl :dyy -1.7681 1.3800 0.4864 0.5523 -2.3087 -3.3693 0.4196 36 Cl :dzz -1.8038 1.1712 -0.0000 -0.1230 -3.2138 -2.3260 -0.0886 37 Cl :fxxz 0.0137 0.0213 -0.0001 0.0070 0.0381 -0.0179 0.0456 38 Cl :fyyz 0.0137 0.0213 0.0001 0.0070 0.0381 -0.0179 0.0456 39 Cl :fzzz 0.0076 0.0074 -0.0000 0.0059 0.0208 -0.0007 0.0255 40 Cl :fxxz 0.4382 0.9216 0.0035 0.5029 0.8506 -0.2016 1.2335 41 Cl :fyyz 0.4382 0.9216 -0.0035 0.5029 0.8506 -0.2016 1.2335 42 Cl :fzzz 0.4605 0.9792 -0.0000 0.5155 0.9189 -0.2701 1.4444 43 Cl :g500 -0.0304 0.0135 0.0084 0.0086 -0.0668 -0.0587 0.0171 44 Cl :g500 -0.0608 0.0270 -0.0000 0.0172 -0.1336 -0.1175 0.0342 45 Cl :g500 -0.0588 0.0419 0.0071 0.0182 -0.1134 -0.1187 0.0094 46 Cl :g500 -0.0304 0.0135 -0.0084 0.0086 -0.0668 -0.0587 0.0171 47 Cl :g500 -0.0588 0.0419 -0.0071 0.0182 -0.1134 -0.1187 0.0094 48 Cl :g500 -0.0289 0.0252 0.0000 -0.0007 -0.0524 -0.0556 -0.0123 Orbital 15 1 H :s -0.6474 2 H :s -0.7014 3 H :s 3.5143 4 H :s -0.6678 5 H :pz 0.6187 6 H :pz -2.4191 7 H :pz 1.6721 10 H :dzz -0.0143 11 H :dxx -0.2035 12 H :dyy -0.2035 13 H :dzz -0.3313 14 H :fxxz 0.2191 15 H :fyyz 0.2191 16 H :fzzz 0.2307 18 Cl :s 0.1254 19 Cl :s 0.5057 20 Cl :s -3.2467 21 Cl :s 3.2216 22 Cl :s 4.6617 23 Cl :pz 3.2657 24 Cl :pz 10.6815 25 Cl :pz -15.3376 26 Cl :pz 25.1185 27 Cl :pz -4.6904 28 Cl :dxx 0.0401 29 Cl :dyy 0.0401 30 Cl :dzz -0.2780 31 Cl :dxx -0.6039 32 Cl :dyy -0.6039 33 Cl :dzz -0.1783 34 Cl :dxx -1.1908 35 Cl :dyy -1.1908 36 Cl :dzz -1.3006 37 Cl :fxxz -0.0698 38 Cl :fyyz -0.0698 39 Cl :fzzz -0.0454 40 Cl :fxxz -3.2980 41 Cl :fyyz -3.2980 42 Cl :fzzz -3.4610 43 Cl :g500 0.0109 44 Cl :g500 0.0217 45 Cl :g500 -0.0772 46 Cl :g500 0.0109 47 Cl :g500 -0.0772 48 Cl :g500 -0.0760 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :px -0.0000 0.0039 -0.0696 -0.4577 -0.6152 -0.1327 0.4955 2 H :px 0.0001 -0.0083 0.2425 1.6484 2.2486 0.4974 -1.8676 3 H :px 0.0001 0.0181 -0.1364 -0.9632 -1.4595 -0.1372 0.2759 4 H :dxz -0.0000 0.0000 -0.0005 -0.0018 0.0001 -0.0030 0.0178 5 H :dxz 0.0001 0.0031 0.0075 0.0068 0.0058 0.0345 -0.1549 6 H :fxxx -0.0000 0.0012 -0.0262 -0.1715 -0.2289 -0.0518 0.1902 7 H :fxyy -0.0000 0.0012 -0.0262 -0.1715 -0.2289 -0.0518 0.1902 8 H :fxzz -0.0000 0.0014 -0.0242 -0.1714 -0.2339 -0.0473 0.1860 9 Cl :px 1.0020 -0.0067 1.2280 -0.2196 -0.1126 3.2700 0.2654 10 Cl :px 0.0025 0.9545 4.7212 -0.7747 -0.3794 10.4883 0.8984 11 Cl :px -0.0052 0.0271 -5.3310 0.9137 0.4861 -15.8092 -1.1590 12 Cl :px -0.0040 -0.0278 8.4342 -1.3734 -0.7828 26.1031 1.7194 13 Cl :px -0.0009 0.0356 -3.2325 0.7401 0.6063 -4.8323 -0.3921 14 Cl :dxz -0.0028 -0.0021 0.0066 0.1082 -0.1220 -0.0086 0.7325 15 Cl :dxz 0.0079 0.0009 0.0052 0.0157 -0.0726 0.0164 -1.3043 16 Cl :dxz -0.0001 -0.0068 0.0442 0.5292 -0.9329 0.0054 -0.8955 17 Cl :fxxx 0.0005 -0.0008 -0.0167 0.0033 0.0023 -0.0659 -0.0087 18 Cl :fxyy 0.0005 -0.0008 -0.0167 0.0033 0.0023 -0.0659 -0.0087 19 Cl :fxzz 0.0007 0.0004 -0.0153 -0.0036 -0.0028 -0.0671 0.0193 20 Cl :fxxx 0.0003 0.0032 -1.1389 0.1825 0.1004 -3.5895 -0.1691 21 Cl :fxyy 0.0003 0.0032 -1.1389 0.1825 0.1004 -3.5895 -0.1691 22 Cl :fxzz 0.0001 0.0080 -1.1394 0.1975 0.1050 -3.5839 -0.5511 23 Cl :g500 -0.0008 -0.0001 -0.0013 -0.0026 0.0128 -0.0040 0.2431 24 Cl :g500 -0.0008 -0.0001 -0.0013 -0.0026 0.0128 -0.0040 0.2431 25 Cl :g500 -0.0008 -0.0002 -0.0007 -0.0010 0.0091 -0.0029 0.2452 Orbital 8 9 10 11 12 1 H :px 0.0000 -0.5857 -2.1694 -0.0387 0.3248 2 H :px -0.0000 2.2484 8.2624 0.1303 -1.2459 3 H :px -0.0000 -0.9160 -1.6497 -0.0943 0.8598 4 H :dxz 0.0000 -0.0231 0.0090 0.0086 -0.1335 5 H :dxz -0.0000 0.1752 -0.0904 -0.0879 1.2251 6 H :fxxx -0.0008 -0.2166 -0.8253 -0.0160 0.1227 7 H :fxyy 0.0023 -0.2166 -0.8253 -0.0160 0.1227 8 H :fxzz 0.0000 -0.2381 -0.8204 -0.0109 0.1105 9 Cl :px 0.0000 -0.2017 -0.3013 1.0234 -0.3581 10 Cl :px 0.0000 -0.7097 -0.9848 4.7233 -1.0824 11 Cl :px -0.0000 1.0293 1.4095 -11.4803 0.7550 12 Cl :px -0.0000 -1.8462 -2.2311 30.8963 0.4820 13 Cl :px -0.0000 0.5309 0.6349 -2.7444 0.1567 14 Cl :dxz -0.0000 0.5857 0.0897 0.0144 -0.0310 15 Cl :dxz 0.0000 -1.0000 -0.1119 -0.0474 0.1909 16 Cl :dxz -0.0000 -0.8181 -0.1693 -0.0800 0.7193 17 Cl :fxxx 0.0216 0.0156 -0.0000 -0.1834 -0.0212 18 Cl :fxyy -0.0649 0.0156 -0.0000 -0.1834 -0.0212 19 Cl :fxzz 0.0000 -0.0317 0.0271 -0.1836 0.0155 20 Cl :fxxx -0.2167 0.1290 0.3656 -4.2237 0.0556 21 Cl :fxyy 0.6501 0.1290 0.3656 -4.2237 0.0556 22 Cl :fxzz -0.0000 0.7468 0.0813 -4.1538 -0.5375 23 Cl :g500 0.0005 0.1850 0.0276 0.0066 -0.0128 24 Cl :g500 -0.0015 0.1850 0.0276 0.0066 -0.0128 25 Cl :g500 -0.0000 0.1870 0.0061 0.0115 -0.0874 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :py -0.0000 0.0039 -0.0696 -0.4577 -0.6152 -0.1327 0.4955 2 H :py 0.0001 -0.0083 0.2425 1.6484 2.2486 0.4974 -1.8676 3 H :py 0.0001 0.0181 -0.1364 -0.9632 -1.4595 -0.1372 0.2759 4 H :dyz -0.0000 0.0000 -0.0005 -0.0018 0.0001 -0.0030 0.0178 5 H :dyz 0.0001 0.0031 0.0075 0.0068 0.0058 0.0345 -0.1549 6 H :fxxy -0.0000 0.0012 -0.0262 -0.1715 -0.2289 -0.0518 0.1902 7 H :fyyy -0.0000 0.0012 -0.0262 -0.1715 -0.2289 -0.0518 0.1902 8 H :fyzz -0.0000 0.0014 -0.0242 -0.1714 -0.2339 -0.0473 0.1860 9 Cl :py 1.0020 -0.0067 1.2280 -0.2196 -0.1126 3.2700 0.2654 10 Cl :py 0.0025 0.9545 4.7212 -0.7747 -0.3794 10.4883 0.8984 11 Cl :py -0.0052 0.0271 -5.3310 0.9137 0.4861 -15.8092 -1.1590 12 Cl :py -0.0040 -0.0278 8.4342 -1.3734 -0.7828 26.1031 1.7194 13 Cl :py -0.0009 0.0356 -3.2325 0.7401 0.6063 -4.8323 -0.3921 14 Cl :dyz -0.0028 -0.0021 0.0066 0.1082 -0.1220 -0.0086 0.7325 15 Cl :dyz 0.0079 0.0009 0.0052 0.0157 -0.0726 0.0164 -1.3043 16 Cl :dyz -0.0001 -0.0068 0.0442 0.5292 -0.9329 0.0054 -0.8955 17 Cl :fxxy 0.0005 -0.0008 -0.0167 0.0033 0.0023 -0.0659 -0.0087 18 Cl :fyyy 0.0005 -0.0008 -0.0167 0.0033 0.0023 -0.0659 -0.0087 19 Cl :fyzz 0.0007 0.0004 -0.0153 -0.0036 -0.0028 -0.0671 0.0193 20 Cl :fxxy 0.0003 0.0032 -1.1389 0.1825 0.1004 -3.5895 -0.1691 21 Cl :fyyy 0.0003 0.0032 -1.1389 0.1825 0.1004 -3.5895 -0.1691 22 Cl :fyzz 0.0001 0.0080 -1.1394 0.1975 0.1050 -3.5839 -0.5511 23 Cl :g500 -0.0008 -0.0001 -0.0013 -0.0026 0.0128 -0.0040 0.2431 24 Cl :g500 -0.0008 -0.0001 -0.0013 -0.0026 0.0128 -0.0040 0.2431 25 Cl :g500 -0.0008 -0.0002 -0.0007 -0.0010 0.0091 -0.0029 0.2452 Orbital 8 9 10 11 12 1 H :py 0.0000 -0.5857 -2.1694 -0.0387 0.3248 2 H :py -0.0000 2.2484 8.2624 0.1303 -1.2459 3 H :py -0.0000 -0.9160 -1.6497 -0.0943 0.8598 4 H :dyz 0.0000 -0.0231 0.0090 0.0086 -0.1335 5 H :dyz -0.0000 0.1752 -0.0904 -0.0879 1.2251 6 H :fxxy 0.0023 -0.2166 -0.8253 -0.0160 0.1227 7 H :fyyy -0.0008 -0.2166 -0.8253 -0.0160 0.1227 8 H :fyzz 0.0000 -0.2381 -0.8204 -0.0109 0.1105 9 Cl :py 0.0000 -0.2017 -0.3013 1.0234 -0.3581 10 Cl :py 0.0000 -0.7097 -0.9848 4.7233 -1.0824 11 Cl :py -0.0000 1.0293 1.4095 -11.4803 0.7550 12 Cl :py 0.0000 -1.8462 -2.2311 30.8963 0.4820 13 Cl :py -0.0000 0.5309 0.6349 -2.7444 0.1567 14 Cl :dyz -0.0000 0.5857 0.0897 0.0144 -0.0310 15 Cl :dyz 0.0000 -1.0000 -0.1119 -0.0474 0.1909 16 Cl :dyz -0.0000 -0.8181 -0.1693 -0.0800 0.7193 17 Cl :fxxy -0.0649 0.0156 -0.0000 -0.1834 -0.0212 18 Cl :fyyy 0.0216 0.0156 -0.0000 -0.1834 -0.0212 19 Cl :fyzz 0.0000 -0.0317 0.0271 -0.1836 0.0155 20 Cl :fxxy 0.6501 0.1290 0.3656 -4.2237 0.0556 21 Cl :fyyy -0.2167 0.1290 0.3656 -4.2237 0.0556 22 Cl :fyzz -0.0000 0.7468 0.0813 -4.1538 -0.5375 23 Cl :g500 -0.0015 0.1850 0.0276 0.0066 -0.0128 24 Cl :g500 0.0005 0.1850 0.0276 0.0066 -0.0128 25 Cl :g500 -0.0000 0.1870 0.0061 0.0115 -0.0874 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :dxy -0.0025 -0.0161 0.0357 -0.1376 0.0007 -0.0000 0.0003 2 H :dxy 0.0155 0.1051 -0.2384 1.0547 -0.1349 0.0000 0.0473 3 H :fxyz -0.0006 -0.0027 -0.0067 -0.0093 0.1061 0.0000 -0.0053 4 Cl :dxy 0.1369 -0.9004 -0.2055 0.0858 -0.0730 0.0000 -0.3755 5 Cl :dxy 0.1063 1.5674 0.3723 -0.1567 -0.4015 -0.0000 -2.4391 6 Cl :dxy 0.9729 0.9795 0.2633 -0.2055 -0.0856 0.0000 -0.6139 7 Cl :fxyz 0.0003 0.0231 -0.0982 -0.0089 -0.0760 0.0000 0.0565 8 Cl :fxyz -0.0070 -0.1946 0.9746 0.3913 0.0281 -0.0000 -0.0216 9 Cl :g500 -0.0168 -0.2909 -0.0678 0.0232 -0.0370 -0.2887 0.4417 10 Cl :g500 -0.0168 -0.2909 -0.0678 0.0232 -0.0370 0.2887 0.4417 11 Cl :g500 -0.0142 -0.2913 -0.0750 0.0685 0.7054 0.0000 0.3143 Orbital 8 9 10 1 H :dxy -0.0013 0.0282 -1.2308 2 H :dxy -0.1053 0.0420 0.6276 3 H :fxyz 0.0501 1.0005 0.0369 4 Cl :dxy 0.0188 0.0426 0.0144 5 Cl :dxy 0.0715 -0.0989 -0.0629 6 Cl :dxy 0.0352 -0.0468 -0.0625 7 Cl :fxyz 1.2614 -0.1154 -0.0505 8 Cl :fxyz -0.7086 0.1656 0.0929 9 Cl :g500 -0.0208 0.0299 0.0169 10 Cl :g500 -0.0208 0.0299 0.0169 11 Cl :g500 0.0244 -0.1054 -0.0267 Total CPU time used in SIRIUS : 1.83 seconds Total wall time used in SIRIUS : 0.53 seconds Date and time (Linux) : Wed Jan 22 19:35:55 2020 Host name : nazare095.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 307 Number of t2 amplitudes : 108108 Total number of amplitudes in ccsd : 108415 Iter. 1: Coupled cluster MP2 energy : -460.4007771429068612 Iter. 1: Coupled cluster CC2 energy : -460.4007309935034300 Iter. 2: Coupled cluster CC2 energy : -460.4025299186932330 Iter. 3: Coupled cluster CC2 energy : -460.4027597878677511 Iter. 4: Coupled cluster CC2 energy : -460.4027156122689348 Iter. 5: Coupled cluster CC2 energy : -460.4027137404946757 Iter. 6: Coupled cluster CC2 energy : -460.4027167736186357 Iter. 7: Coupled cluster CC2 energy : -460.4027167449013405 Iter. 8: Coupled cluster CC2 energy : -460.4027166292643756 Iter. 9: Coupled cluster CC2 energy : -460.4027166414105068 Iter. 10: Coupled cluster CC2 energy : -460.4027166411750045 CC2 energy converged to within 0.10D-07 is -460.402716641175 Final 2-norm of the CC vector function: 2.28055034D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0397433343 Total MP2 energy: -460.4007771429 Total CC2 energy: -460.4027166412 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108415 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.173 Start vector guessed from diagonal ... selected element no.174 Start vector guessed from diagonal ... selected element no.239 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3344713216 9.1014276396 2 0.4944023122 13.4533712712 3 0.5181740247 14.1002324745 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.068245319561129 @@ 1 2 -459.908314328989150 @@ 1 3 -459.884542616445458 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7746 % Double Excitation Contribution : 3.2254 % ||T1||/||T2|| : 5.4776 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 | | 0.945942 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.065981 | | 1 1 1 1 | 6 1 5 5 | 178 173 | 15926 | -0.048956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9495 Printed all single excitations greater than 0.196748 Printed all double excitations greater than 0.035919 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5817 % Double Excitation Contribution : 3.4183 % ||T1||/||T2|| : 5.3155 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 | | 0.673350 | | 3 3 | 1 2 | 285 | | -0.673345 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.055603 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.055597 | | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.046985 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.046987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.196552 Printed all double excitations greater than 0.036977 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2278 % Double Excitation Contribution : 3.7722 % ||T1||/||T2|| : 5.0507 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 174 | | 0.759305 | | 1 1 | 3 5 | 175 | | -0.316392 | | 2 2 | 1 2 | 239 | | 0.309448 | | 3 3 | 1 2 | 285 | | 0.309452 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.041836 | | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.050593 | | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.045152 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.045153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9362 Printed all single excitations greater than 0.196192 Printed all double excitations greater than 0.038844 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216523 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.173 Start vector guessed from diagonal ... selected element no.174 Start vector guessed from diagonal ... selected element no.239 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1701921291 4.6311634146 2 0.4620295840 12.5724645277 3 0.4809847997 13.0882621833 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.232524512068153 @@ 1 2 -459.940687057134596 @@ 1 3 -459.921731841491635 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5069 % Double Excitation Contribution (+/-): 0.1315 % / 0.3616 % ||T1||/||T2|| : 14.2060 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 | | 0.946868 | | 1 1 | 2 5 | 174 | | 0.249112 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.014782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.199506 Printed all double excitations greater than 0.014044 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0019 % Double Excitation Contribution (+/-): 0.3828 % / 0.6153 % ||T1||/||T2|| : 9.9595 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 | | 0.662349 | | 3 3 | 1 2 | 285 | | 0.662360 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.020117 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.027380 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.020118 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.027381 | | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.029027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9384 Printed all single excitations greater than 0.198999 Printed all double excitations greater than 0.019981 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8373 % Double Excitation Contribution (+/-): 0.3433 % / 0.8194 % ||T1||/||T2|| : 9.2200 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 | | 0.668999 | | 2 2 | 2 2 | 240 | | 0.199370 | | 3 3 | 1 2 | 285 | | -0.669021 | | 3 3 | 2 2 | 286 | | -0.199312 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.022091 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.027163 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | 0.022102 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.027169 | | 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.035311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198834 Printed all double excitations greater than 0.021566 ******************************************************************************* -------------------------- 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 0.1644248491 4.4742277423 2 0.4233079004 11.5187939163 3 0.4611738277 12.5491782119 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.238291792081839 @@ 2 2 -459.979408740796998 @@ 2 3 -459.941542813520584 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7817 % Double Excitation Contribution : 5.2183 % ||T1||/||T2|| : 4.2619 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 | | 0.950182 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.138610 | | 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | -0.056335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.194712 Printed all double excitations greater than 0.045687 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1705 % Double Excitation Contribution : 4.8295 % ||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 2 | 2 2 | 160 | | 0.920526 | | 1 2 | 3 2 | 161 | | -0.247478 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.055566 | | 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.111703 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.078373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 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 : 12.5492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5068 % Double Excitation Contribution : 4.4932 % ||T1||/||T2|| : 4.6104 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 | | 0.215101 | | 1 2 | 3 2 | 161 | | 0.942388 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 10 7 1 1 | 10 222 | 49293 | -0.075052 | | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.072716 | | 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.064001 | | 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | 0.056187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.195455 Printed all double excitations greater than 0.042395 ******************************************************************************* -------------------------- 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 0.1469483271 3.9986673877 2 0.4085981405 11.1185209879 3 0.4529032265 12.3241237073 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.255768314075340 @@ 2 2 -459.994118500702371 @@ 2 3 -459.949813414635571 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7273 % Double Excitation Contribution (+/-): 0.2272 % / 1.0455 % ||T1||/||T2|| : 8.8077 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 | | 0.963618 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.057649 | | 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.026380 | | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.025509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.198723 Printed all double excitations greater than 0.022563 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6097 % Double Excitation Contribution (+/-): 0.4263 % / 0.9640 % ||T1||/||T2|| : 8.4219 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 | | 0.892998 | | 1 2 | 3 2 | 161 | | -0.351828 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.025999 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.042332 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.050232 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.025987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.198605 Printed all double excitations greater than 0.023582 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3861 % Double Excitation Contribution (+/-): 0.5190 % / 1.0950 % ||T1||/||T2|| : 7.8078 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 | | 0.308008 | | 1 2 | 3 2 | 161 | | 0.920992 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | -0.031366 | | 2 2 1 2 | 10 7 1 1 | 10 222 | (-) 49293 | 0.037670 | | 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.031452 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.036726 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.036247 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | -0.027268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.198380 Printed all double excitations greater than 0.025408 ******************************************************************************* -------------------------- 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 0.1644248491 4.4742277423 2 0.4233079004 11.5187939163 3 0.4611738277 12.5491782119 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.238291792081839 @@ 3 2 -459.979408740796998 @@ 3 3 -459.941542813520527 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7817 % Double Excitation Contribution : 5.2183 % ||T1||/||T2|| : 4.2619 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 | | 0.950182 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.138610 | | 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | -0.056335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.194712 Printed all double excitations greater than 0.045687 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1705 % Double Excitation Contribution : 4.8295 % ||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 3 | 2 2 | 182 | | 0.920526 | | 1 3 | 3 2 | 183 | | -0.247478 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.055566 | | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.078373 | | 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.111703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 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 : 12.5492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5068 % Double Excitation Contribution : 4.4932 % ||T1||/||T2|| : 4.6104 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 | | 0.215101 | | 1 3 | 3 2 | 183 | | 0.942388 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 5 14 4 2 | 74 252 | 56047 | -0.075052 | | 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.064001 | | 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | 0.056187 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.072716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.195455 Printed all double excitations greater than 0.042395 ******************************************************************************* -------------------------- 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 0.1469483271 3.9986673877 2 0.4085981405 11.1185209879 3 0.4529032265 12.3241237073 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.255768314075283 @@ 3 2 -459.994118500702371 @@ 3 3 -459.949813414635514 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7273 % Double Excitation Contribution (+/-): 0.2272 % / 1.0455 % ||T1||/||T2|| : 8.8077 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 | | 0.963618 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.025509 | | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.057649 | | 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.026380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.198723 Printed all double excitations greater than 0.022563 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6097 % Double Excitation Contribution (+/-): 0.4263 % / 0.9640 % ||T1||/||T2|| : 8.4219 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 | | 0.892998 | | 1 3 | 3 2 | 183 | | -0.351828 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.025999 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.025987 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.042332 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.050232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.198605 Printed all double excitations greater than 0.023582 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3861 % Double Excitation Contribution (+/-): 0.5190 % / 1.0950 % ||T1||/||T2|| : 7.8078 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 | | 0.308008 | | 1 3 | 3 2 | 183 | | 0.920992 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | -0.031366 | | 3 2 1 2 | 5 14 4 2 | 74 252 | (-) 56047 | 0.037670 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.036726 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.036247 | | 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | -0.027268 | | 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.031452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.198380 Printed all double excitations greater than 0.025408 ******************************************************************************* -------------------------- 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 0.4944022999 13.4533709370 2 0.4965307619 13.5112893343 3 0.5487916752 14.9333811263 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.908314341271080 @@ 4 2 -459.906185879268605 @@ 4 3 -459.853924965932379 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0889 % Double Excitation Contribution : 3.9111 % ||T1||/||T2|| : 4.9566 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 | | 0.671639 | | 3 2 | 1 2 | 79 | | 0.671617 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.055453 | | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.050222 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.043513 | | 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | -0.055456 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.043513 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.050223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.196050 Printed all double excitations greater than 0.039553 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2151 % Double Excitation Contribution : 3.7849 % ||T1||/||T2|| : 5.0419 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 | | -0.664619 | | 3 2 | 1 2 | 79 | | 0.664621 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.055479 | | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.041037 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.041037 | | 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | 0.055478 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.041037 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.041037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9467 Printed all single excitations greater than 0.196179 Printed all double excitations greater than 0.038910 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5296 % Double Excitation Contribution : 3.4704 % ||T1||/||T2|| : 5.2740 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 | | 0.656344 | | 3 2 | 2 2 | 80 | | -0.656391 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | 0.047465 | | 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | -0.047461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9307 Printed all single excitations greater than 0.196499 Printed all double excitations greater than 0.037258 ******************************************************************************* -------------------------- 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 0.4809857580 13.0882882600 2 0.4980704849 13.5531873292 3 0.5282113727 14.3733626065 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.921730883190662 @@ 4 2 -459.904646156241256 @@ 4 3 -459.874505268478003 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8374 % Double Excitation Contribution (+/-): 0.3433 % / 0.8193 % ||T1||/||T2|| : 9.2202 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 | | 0.669012 | | 2 3 | 2 2 | 126 | | 0.199321 | | 3 2 | 1 2 | 79 | | 0.669016 | | 3 2 | 2 2 | 80 | | 0.199331 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | (+) 73848 | -0.022094 | | 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | 0.027163 | | 4 2 1 2 | 10 23 2 2 | 21 261 | (+) 87970 | -0.022096 | | 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.027165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.198834 Printed all double excitations greater than 0.021565 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6855 % Double Excitation Contribution (+/-): 0.3661 % / 0.9484 % ||T1||/||T2|| : 8.6645 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 | | 0.675992 | | 3 2 | 1 2 | 79 | | -0.675990 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | -0.028189 | | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.024308 | | 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.028190 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.024307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.198681 Printed all double excitations greater than 0.022930 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0011 % Double Excitation Contribution (+/-): 0.2878 % / 0.7111 % ||T1||/||T2|| : 9.9553 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 | | -0.199279 | | 2 3 | 2 2 | 126 | | 0.653681 | | 3 2 | 1 2 | 79 | | -0.199301 | | 3 2 | 2 2 | 80 | | 0.653733 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | -0.022143 | | 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | 0.021874 | | 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | -0.022145 | | 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | 0.021877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.198999 Printed all double excitations greater than 0.019989 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 307 Number of t2 amplitudes : 108108 Total number of amplitudes in ccsd : 108415 Iter. 1: Coupled cluster RSTAR energy : -460.4027166411750045 Iter. 1: Coupled cluster CCSD energy : -460.4115138724453686 Iter. 2: Coupled cluster CCSD energy : -460.4183466119851573 Iter. 3: Coupled cluster CCSD energy : -460.4182227484328678 Iter. 4: Coupled cluster CCSD energy : -460.4182212677229700 Iter. 5: Coupled cluster CCSD energy : -460.4182485016459623 Iter. 6: Coupled cluster CCSD energy : -460.4182531250240800 Iter. 7: Coupled cluster CCSD energy : -460.4182519200378465 Iter. 8: Coupled cluster CCSD energy : -460.4182527731976506 Iter. 9: Coupled cluster CCSD energy : -460.4182526910231559 Iter. 10: Coupled cluster CCSD energy : -460.4182526386445033 Iter. 11: Coupled cluster CCSD energy : -460.4182526421413968 CCSD energy converged to within 0.10D-07 is -460.418252642141 Final 2-norm of the CC vector function: 9.25187160D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0397433343 Total RSTAR energy: -460.4027166412 Total CCSD energy: -460.4182526421 +--------------------------------------------+ ! 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 0.3323743058 9.0443649365 2 0.4923585355 13.3977572775 3 0.5148835517 14.0106941494 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.085878336346809 @@ 1 2 -459.925894106680232 @@ 1 3 -459.903369090415310 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0869 % Double Excitation Contribution : 5.9131 % ||T1||/||T2|| : 3.9889 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 | | 0.926730 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.131093 | | 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.063515 | | 1 1 1 1 | 6 1 5 5 | 178 173 | 15926 | -0.058218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9399 Printed all single excitations greater than 0.193997 Printed all double excitations greater than 0.048634 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4892 % Double Excitation Contribution : 4.5108 % ||T1||/||T2|| : 4.6010 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 | | 0.670114 | | 3 3 | 1 2 | 285 | | -0.670114 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.060488 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.060488 | | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.049553 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.049553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.195437 Printed all double excitations greater than 0.042477 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5469 % Double Excitation Contribution : 7.4531 % ||T1||/||T2|| : 3.5238 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 174 | | 0.786297 | | 1 1 | 3 5 | 175 | | -0.308487 | | 2 2 | 1 2 | 239 | | 0.237740 | | 3 3 | 1 2 | 285 | | 0.237740 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.103396 | | 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.103946 | | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.086112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9249 Printed all single excitations greater than 0.192403 Printed all double excitations greater than 0.054601 -------------------------- 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 0.1700304328 4.6267634332 2 0.4606211246 12.5341383966 3 0.4794319322 13.0460065084 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.248222209382618 @@ 1 2 -459.957631517546417 @@ 1 3 -459.938820709987397 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3539 % Double Excitation Contribution (+/-): 0.1359 % / 0.5102 % ||T1||/||T2|| : 12.4010 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 | | 0.945592 | | 1 1 | 2 5 | 174 | | 0.250911 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.016487 | | 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.016949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.199353 Printed all double excitations greater than 0.016076 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8363 % Double Excitation Contribution (+/-): 0.3442 % / 0.8195 % ||T1||/||T2|| : 9.2159 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 | | 0.659098 | | 2 2 | 2 2 | 240 | | 0.204518 | | 3 3 | 1 2 | 285 | | 0.659098 | | 3 3 | 2 2 | 286 | | 0.204516 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.031523 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.031523 | | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.027777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.198833 Printed all double excitations greater than 0.021575 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6673 % Double Excitation Contribution (+/-): 0.2608 % / 1.0718 % ||T1||/||T2|| : 8.6045 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 | | 0.668560 | | 3 3 | 1 2 | 285 | | -0.668558 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.031425 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.031425 | | 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.035137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9472 Printed all single excitations greater than 0.198663 Printed all double excitations greater than 0.023088 ******************************************************************************* -------------------------- 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 0.1571101386 4.2751843435 2 0.4234652216 11.5230748433 3 0.4634553183 12.6112607305 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.261142503586825 @@ 2 2 -459.994787420585112 @@ 2 3 -459.954797323836885 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0440 % Double Excitation Contribution : 9.9560 % ||T1||/||T2|| : 3.0074 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 | | 0.922728 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.222505 | | 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | -0.082399 | | 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.064470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.189783 Printed all double excitations greater than 0.063106 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8817 % Double Excitation Contribution : 6.1183 % ||T1||/||T2|| : 3.9172 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 | | 0.883582 | | 1 2 | 3 2 | 161 | | -0.326756 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.118600 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.073698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9524 Printed all single excitations greater than 0.193785 Printed all double excitations greater than 0.049470 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8247 % Double Excitation Contribution : 5.1753 % ||T1||/||T2|| : 4.2805 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 | | 0.280470 | | 1 2 | 3 2 | 161 | | 0.913922 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 10 7 1 1 | 10 222 | 49293 | -0.071945 | | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.070984 | | 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.074851 | | 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | 0.050157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.194756 Printed all double excitations greater than 0.045499 ******************************************************************************* -------------------------- 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 0.1425793949 3.8797826947 2 0.4076458046 11.0926066112 3 0.4558985274 12.4056299906 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.275673247255440 @@ 2 2 -460.010606837518765 @@ 2 3 -459.962354114712525 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7439 % Double Excitation Contribution (+/-): 0.1576 % / 2.0985 % ||T1||/||T2|| : 6.5822 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 | | 0.955989 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.098563 | | 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.041067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.197731 Printed all double excitations greater than 0.030040 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0926 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2801 % Double Excitation Contribution (+/-): 0.3271 % / 1.3928 % ||T1||/||T2|| : 7.5593 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 | | 0.860968 | | 1 2 | 3 2 | 161 | | -0.413197 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.035693 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.033184 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.059285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.198273 Printed all double excitations greater than 0.026229 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4047 % Double Excitation Contribution (+/-): 0.3490 % / 1.2463 % ||T1||/||T2|| : 7.8540 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 | | 0.355533 | | 1 2 | 3 2 | 161 | | 0.892440 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 10 7 1 1 | 10 222 | (-) 49293 | 0.036044 | | 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.030803 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.029471 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.041332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.198398 Printed all double excitations greater than 0.025261 ******************************************************************************* -------------------------- 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 0.1571101386 4.2751843435 2 0.4234652216 11.5230748433 3 0.4634553183 12.6112607305 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.261142503587052 @@ 3 2 -459.994787420585283 @@ 3 3 -459.954797323837056 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0440 % Double Excitation Contribution : 9.9560 % ||T1||/||T2|| : 3.0074 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 | | 0.922728 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.222505 | | 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | -0.082399 | | 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.064470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.189783 Printed all double excitations greater than 0.063106 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8817 % Double Excitation Contribution : 6.1183 % ||T1||/||T2|| : 3.9172 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 | | 0.883582 | | 1 3 | 3 2 | 183 | | -0.326756 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.073698 | | 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.118600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9524 Printed all single excitations greater than 0.193785 Printed all double excitations greater than 0.049470 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8247 % Double Excitation Contribution : 5.1753 % ||T1||/||T2|| : 4.2805 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 | | 0.280470 | | 1 3 | 3 2 | 183 | | 0.913922 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 5 14 4 2 | 74 252 | 56047 | -0.071945 | | 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.074851 | | 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | 0.050157 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.070984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.194756 Printed all double excitations greater than 0.045499 ******************************************************************************* -------------------------- 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 0.1425793949 3.8797826947 2 0.4076458046 11.0926066112 3 0.4558985274 12.4056299906 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.275673247255554 @@ 3 2 -460.010606837518992 @@ 3 3 -459.962354114712696 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7439 % Double Excitation Contribution (+/-): 0.1576 % / 2.0985 % ||T1||/||T2|| : 6.5822 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 | | 0.955989 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.098563 | | 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.041067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.197731 Printed all double excitations greater than 0.030040 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0926 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2801 % Double Excitation Contribution (+/-): 0.3271 % / 1.3928 % ||T1||/||T2|| : 7.5593 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 | | 0.860968 | | 1 3 | 3 2 | 183 | | -0.413197 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.035693 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.033184 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.059285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.198273 Printed all double excitations greater than 0.026229 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4047 % Double Excitation Contribution (+/-): 0.3490 % / 1.2463 % ||T1||/||T2|| : 7.8540 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 | | 0.355533 | | 1 3 | 3 2 | 183 | | 0.892440 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 5 14 4 2 | 74 252 | (-) 56047 | 0.036044 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.029471 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.041332 | | 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.030803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.198398 Printed all double excitations greater than 0.025261 ******************************************************************************* -------------------------- 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 0.4923574587 13.3977279775 2 0.4942716557 13.4498159280 3 0.5450984085 14.8328822266 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.925895183436808 @@ 4 2 -459.923980986419053 @@ 4 3 -459.873154233617697 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9519 % Double Excitation Contribution : 5.0481 % ||T1||/||T2|| : 4.3370 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 | | 0.668238 | | 3 2 | 1 2 | 79 | | 0.668238 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.060322 | | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.054656 | | 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | -0.060322 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.054656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.194887 Printed all double excitations greater than 0.044936 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1077 % Double Excitation Contribution : 4.8923 % ||T1||/||T2|| : 4.4091 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 | | -0.661155 | | 3 2 | 1 2 | 79 | | 0.661155 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.060635 | | 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | 0.060635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9389 Printed all single excitations greater than 0.195046 Printed all double excitations greater than 0.044237 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2865 % Double Excitation Contribution : 4.7135 % ||T1||/||T2|| : 4.4962 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 | | 0.649476 | | 3 2 | 2 2 | 80 | | -0.649496 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | 0.043719 | | 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | -0.043717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9206 Printed all single excitations greater than 0.195230 Printed all double excitations greater than 0.043421 ******************************************************************************* -------------------------- 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 0.4794324838 13.0460215185 2 0.4956480792 13.4872703172 3 0.5252683060 14.2932776891 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.938820158376870 @@ 4 2 -459.922604562898300 @@ 4 3 -459.892984336095310 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6674 % Double Excitation Contribution (+/-): 0.2609 % / 1.0717 % ||T1||/||T2|| : 8.6049 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 | | 0.668626 | | 3 2 | 1 2 | 79 | | 0.668626 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | 0.031422 | | 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.031422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9466 Printed all single excitations greater than 0.198663 Printed all double excitations greater than 0.023087 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4868 % Double Excitation Contribution (+/-): 0.2677 % / 1.2454 % ||T1||/||T2|| : 8.0677 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 | | 0.677040 | | 3 2 | 1 2 | 79 | | -0.677039 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | -0.031401 | | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.026376 | | 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.031401 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.026376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.198481 Printed all double excitations greater than 0.024602 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7411 % Double Excitation Contribution (+/-): 0.2048 % / 1.0541 % ||T1||/||T2|| : 8.8564 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 | | 0.650811 | | 3 2 | 2 2 | 80 | | 0.650811 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | 0.005076 | | 3 2 1 1 | 3 2 5 4 | 95 71 | (-) 15705 | -0.005629 | | 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | 0.004850 | | 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | -0.005076 | | 3 2 1 1 | 2 3 4 5 | 71 95 | (-) 21033 | 0.005629 | | 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | -0.004850 | | 1 2 3 1 | 22 1 1 4 | 159 70 | (-) 15546 | -0.004653 | | 1 2 3 1 | 22 2 1 4 | 159 71 | (-) 15769 | 0.005364 | | 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.009639 | | 1 2 3 1 | 33 2 1 4 | 170 71 | (-) 15780 | 0.006558 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.005844 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.016369 | | 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.007893 | | 1 2 3 1 | 33 3 2 4 | 213 72 | (-) 16046 | 0.005536 | | 1 2 3 1 | 22 1 1 5 | 159 93 | (-) 20675 | -0.006456 | | 1 2 3 1 | 22 2 1 5 | 159 94 | (-) 20898 | 0.016744 | | 1 2 3 1 | 25 2 1 5 | 162 94 | (-) 20901 | -0.004610 | | 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.007559 | | 1 2 3 1 | 22 3 1 5 | 159 95 | (-) 21121 | -0.013980 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.005844 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.016369 | | 3 1 1 2 | 3 12 4 1 | 72 127 | (-) 28170 | -0.005536 | | 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.007893 | | 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.007559 | | 3 1 1 2 | 1 23 4 2 | 70 181 | (-) 40210 | 0.004653 | | 3 1 1 2 | 2 23 4 2 | 71 181 | (-) 40211 | -0.005364 | | 3 1 1 2 | 1 23 5 2 | 93 181 | (-) 40233 | 0.006456 | | 3 1 1 2 | 2 23 5 2 | 94 181 | (-) 40234 | -0.016744 | | 3 1 1 2 | 3 23 5 2 | 95 181 | (-) 40235 | 0.013980 | | 3 1 1 2 | 2 26 5 2 | 94 184 | (-) 40903 | 0.004610 | | 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.009639 | | 3 1 1 2 | 2 34 4 2 | 71 192 | (-) 42664 | 0.006558 | | 1 1 3 2 | 22 12 1 1 | 159 127 | (-) 28257 | -0.004543 | | 1 1 3 2 | 34 12 1 1 | 171 127 | (-) 28269 | 0.005072 | | 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | -0.018654 | | 1 1 3 2 | 33 23 1 2 | 170 181 | (-) 40310 | -0.006225 | | 1 1 3 2 | 33 23 2 2 | 213 181 | (-) 40353 | 0.004543 | | 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | -0.005711 | | 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | 0.005557 | | 1 1 3 2 | 22 27 1 2 | 159 185 | (+) 41191 | -0.004721 | | 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | -0.018654 | | 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | -0.006321 | | 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | -0.005711 | | 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | 0.005557 | | 1 1 3 2 | 32 27 1 2 | 169 185 | (-) 41201 | 0.005298 | | 1 1 3 2 | 26 33 1 2 | 163 191 | (-) 42533 | 0.005298 | | 1 1 3 2 | 22 34 1 2 | 159 192 | (-) 42752 | -0.006225 | | 1 1 3 2 | 33 35 2 2 | 213 193 | (-) 43029 | 0.005072 | | 4 1 1 1 | 2 36 2 4 | 13 165 | (+) 73850 | -0.004491 | | 4 1 1 1 | 2 36 2 4 | 13 165 | (-) 73850 | 0.005486 | | 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | -0.017085 | | 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | 0.021263 | | 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | -0.005520 | | 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | 0.008569 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | 0.006190 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | -0.008842 | | 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | 0.005457 | | 4 1 1 1 | 3 38 4 4 | 36 167 | (-) 74167 | 0.005016 | | 4 1 1 1 | 4 40 4 4 | 37 169 | (+) 74462 | -0.004887 | | 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | 0.013751 | | 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | 0.004771 | | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.007112 | | 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.017322 | | 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | 0.008138 | | 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | 0.005521 | | 3 1 2 1 | 11 5 2 5 | 89 177 | (-) 75690 | -0.005584 | | 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | 0.006064 | | 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.005703 | | 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | 0.007629 | | 2 1 3 1 | 6 37 2 4 | 130 166 | (-) 74114 | 0.006185 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | 0.006152 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.010834 | | 2 1 3 1 | 9 37 2 4 | 133 166 | (-) 74117 | -0.005675 | | 2 1 3 1 | 10 37 2 4 | 134 166 | (-) 74118 | -0.004558 | | 2 1 3 1 | 15 37 2 4 | 139 166 | (-) 74123 | 0.005622 | | 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.011177 | | 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | 0.006732 | | 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | -0.007743 | | 2 1 3 1 | 21 39 2 4 | 145 168 | (-) 74423 | -0.004583 | | 4 2 1 2 | 1 23 3 2 | 23 261 | (+) 87972 | -0.004491 | | 4 2 1 2 | 1 23 3 2 | 23 261 | (-) 87972 | 0.005486 | | 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | 0.006064 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.007112 | | 4 3 1 3 | 2 2 1 1 | 2 263 | (-) 88245 | -0.005622 | | 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | -0.017085 | | 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | 0.021263 | | 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | -0.005520 | | 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | 0.008569 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | 0.006190 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | -0.008842 | | 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | 0.005457 | | 4 3 1 3 | 2 2 5 1 | 46 263 | (-) 88289 | -0.005016 | | 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | 0.008138 | | 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | 0.005521 | | 4 3 1 3 | 8 4 1 1 | 8 265 | (-) 88545 | 0.004583 | | 4 3 1 3 | 3 4 5 1 | 47 265 | (+) 88584 | -0.004887 | | 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | 0.013751 | | 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | 0.004771 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.005703 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.011177 | | 3 3 2 3 | 21 12 2 1 | 99 273 | (-) 89812 | -0.005584 | | 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | 0.007629 | | 2 3 3 3 | 16 1 2 1 | 140 262 | (-) 88236 | 0.006185 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | -0.006152 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.010834 | | 2 3 3 3 | 19 1 2 1 | 143 262 | (-) 88239 | -0.005675 | | 2 3 3 3 | 20 1 2 1 | 144 262 | (-) 88240 | -0.004558 | | 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | 0.006732 | | 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | -0.007743 | | 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.017322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9250 Printed all single excitations greater than 0.198737 Printed all double excitations greater than 0.004488 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 307 Number of t2 amplitudes : 108108 Total number of amplitudes in ccsd : 108415 Iter. 1: Coupled cluster RSTAR energy : -460.4182526421413968 Iter. 1: Coupled cluster CC3 energy : -460.4308137653937365 Iter. 2: Coupled cluster CC3 energy : -460.4312310801596482 Iter. 3: Coupled cluster CC3 energy : -460.4316554197969822 Iter. 4: Coupled cluster CC3 energy : -460.4316941609112632 Iter. 5: Coupled cluster CC3 energy : -460.4316819285855331 Iter. 6: Coupled cluster CC3 energy : -460.4316827010069915 Iter. 7: Coupled cluster CC3 energy : -460.4316836127600823 Iter. 8: Coupled cluster CC3 energy : -460.4316832847902674 Iter. 9: Coupled cluster CC3 energy : -460.4316832340904853 Iter. 10: Coupled cluster CC3 energy : -460.4316832109867619 Iter. 11: Coupled cluster CC3 energy : -460.4316832071236831 CC3 energy converged to within 0.10D-07 is -460.431683207124 Final 2-norm of the CC vector function: 3.15171255D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0397433343 Total RSTAR energy: -460.4182526421 Total CC3 energy: -460.4316832071 +--------------------------------------------+ ! 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= 0.514884 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3263861318 8.8814184325 2 0.4896620613 13.3243824820 3 0.5024984372 13.6736780409 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.105297075351473 @@ 1 2 -459.942021145862270 @@ 1 3 -459.929184769873871 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4968 % Double Excitation Contribution : 7.5032 % ||T1||/||T2|| : 3.5111 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 | | 0.922396 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.160199 | | 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.077626 | | 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | 0.055030 | | 1 1 1 1 | 6 1 5 5 | 178 173 | 15926 | -0.057493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9428 Printed all single excitations greater than 0.192351 Printed all double excitations greater than 0.054784 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8227 % Double Excitation Contribution : 6.1773 % ||T1||/||T2|| : 3.8972 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 | | 0.663996 | | 3 3 | 1 2 | 285 | | -0.663996 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.078955 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.078955 | | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.056961 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.056961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9491 Printed all single excitations greater than 0.193724 Printed all double excitations greater than 0.049708 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 62.4894 % Double Excitation Contribution : 37.5106 % ||T1||/||T2|| : 1.2907 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 130 | | -0.303011 | | 1 1 | 1 5 | 173 | | -0.192219 | | 1 1 | 2 5 | 174 | | 0.613760 | | 1 1 | 3 5 | 175 | | -0.190579 | | 2 2 | 2 2 | 240 | | 0.171605 | | 3 3 | 2 2 | 286 | | 0.171605 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.331410 | | 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.214184 | | 1 1 2 2 | 1 1 2 2 | 159 159 | 59998 | 0.220820 | | 1 1 3 3 | 1 1 2 2 | 181 181 | 88725 | 0.220820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9241 Printed all single excitations greater than 0.158101 Printed all double excitations greater than 0.122492 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= 0.502498 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.326440 8.882887 2 0.489677 13.324795 3 0.502721 13.679741 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= 0.502721 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.326439 8.882865 2 0.489677 13.324798 3 0.502718 13.679666 Converged root to diff. 0.000003 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.928964726498862 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5035 % Double Excitation Contribution : 7.4965 % ||T1||/||T2|| : 3.5128 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 | | 0.922413 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.160097 | | 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.077580 | | 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | 0.055013 | | 1 1 1 1 | 6 1 5 5 | 178 173 | 15926 | -0.057501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9428 Printed all single excitations greater than 0.192357 Printed all double excitations greater than 0.054759 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8403 % Double Excitation Contribution : 6.1597 % ||T1||/||T2|| : 3.9031 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 | | 0.664073 | | 3 3 | 1 2 | 285 | | -0.664073 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.078830 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.078830 | | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.056913 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.056913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9492 Printed all single excitations greater than 0.193742 Printed all double excitations greater than 0.049638 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 63.0021 % Double Excitation Contribution : 36.9979 % ||T1||/||T2|| : 1.3049 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 130 | | -0.300378 | | 1 1 | 1 5 | 173 | | -0.192196 | | 1 1 | 2 5 | 174 | | 0.618173 | | 1 1 | 3 5 | 175 | | -0.192200 | | 2 2 | 2 2 | 240 | | 0.172464 | | 3 3 | 2 2 | 286 | | 0.172464 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.329517 | | 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.213704 | | 1 1 2 2 | 1 1 2 2 | 159 159 | 59998 | 0.218076 | | 1 1 3 3 | 1 1 2 2 | 181 181 | 88725 | 0.218076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9247 Printed all single excitations greater than 0.158748 Printed all double excitations greater than 0.121652 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= 0.489677 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.326495 8.884394 2 0.489695 13.325267 Converged root to diff. -0.000017 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.941988644143066 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5092 % Double Excitation Contribution : 7.4908 % ||T1||/||T2|| : 3.5142 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 | | 0.922419 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.160020 | | 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.077556 | | 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | 0.054998 | | 1 1 1 1 | 6 1 5 5 | 178 173 | 15926 | -0.057496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9428 Printed all single excitations greater than 0.192363 Printed all double excitations greater than 0.054739 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8602 % Double Excitation Contribution : 6.1398 % ||T1||/||T2|| : 3.9099 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 | | 0.664126 | | 3 3 | 1 2 | 285 | | -0.664126 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.078688 | | 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.078688 | | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.056857 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.056857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9492 Printed all single excitations greater than 0.193763 Printed all double excitations greater than 0.049557 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.326495 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.327158 8.902433 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.327158 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.327156 8.902377 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -460.104526863368619 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6068 % Double Excitation Contribution : 7.3932 % ||T1||/||T2|| : 3.5392 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 | | 0.922624 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.158323 | | 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.076751 | | 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | 0.054588 | | 1 1 1 1 | 6 1 5 5 | 178 173 | 15926 | -0.057674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9426 Printed all single excitations greater than 0.192465 Printed all double excitations greater than 0.054381 -------------------------- 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= 0.479432 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1720855102 4.6826849340 2 0.4593749616 12.5002285757 3 0.4775217324 12.9940273295 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.259597696961180 @@ 1 2 -459.972308245553563 @@ 1 3 -459.954161474703881 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2437 % Double Excitation Contribution (+/-): 0.1613 % / 0.5950 % ||T1||/||T2|| : 11.4554 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 | | 0.945657 | | 1 1 | 2 5 | 174 | | 0.249795 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.018821 | | 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.018879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.199242 Printed all double excitations greater than 0.017393 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4251 % Double Excitation Contribution (+/-): 0.4801 % / 1.0948 % ||T1||/||T2|| : 7.9054 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 | | 0.657455 | | 2 2 | 2 2 | 240 | | 0.206181 | | 3 3 | 1 2 | 285 | | 0.657455 | | 3 3 | 2 2 | 286 | | 0.206181 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.040162 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.040162 | | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.033244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198419 Printed all double excitations greater than 0.025099 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1858 % Double Excitation Contribution (+/-): 0.3631 % / 1.4511 % ||T1||/||T2|| : 7.3567 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 | | 0.667174 | | 3 3 | 1 2 | 285 | | -0.667174 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.040698 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.040698 | | 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.042042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9462 Printed all single excitations greater than 0.198178 Printed all double excitations greater than 0.026938 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= 0.477522 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.172085 4.682684 2 0.459371 12.500123 3 0.477518 12.993912 Converged root to diff. 0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.954165699410112 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2437 % Double Excitation Contribution (+/-): 0.1613 % / 0.5950 % ||T1||/||T2|| : 11.4554 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 | | 0.945657 | | 1 1 | 2 5 | 174 | | 0.249795 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.018821 | | 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.018879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.199242 Printed all double excitations greater than 0.017393 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4251 % Double Excitation Contribution (+/-): 0.4801 % / 1.0948 % ||T1||/||T2|| : 7.9054 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 | | 0.657455 | | 2 2 | 2 2 | 240 | | 0.206181 | | 3 3 | 1 2 | 285 | | 0.657455 | | 3 3 | 2 2 | 286 | | 0.206181 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.040162 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.040162 | | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.033244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198419 Printed all double excitations greater than 0.025099 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1858 % Double Excitation Contribution (+/-): 0.3631 % / 1.4511 % ||T1||/||T2|| : 7.3567 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 | | 0.667174 | | 3 3 | 1 2 | 285 | | -0.667174 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.040698 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.040698 | | 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.042042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9462 Printed all single excitations greater than 0.198178 Printed all double excitations greater than 0.026938 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= 0.459371 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.172099 4.683052 2 0.459378 12.500310 Converged root to diff. -0.000007 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.972305251778891 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2444 % Double Excitation Contribution (+/-): 0.1611 % / 0.5945 % ||T1||/||T2|| : 11.4607 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 | | 0.945661 | | 1 1 | 2 5 | 174 | | 0.249804 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.018804 | | 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.018867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.199243 Printed all double excitations greater than 0.017385 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4286 % Double Excitation Contribution (+/-): 0.4787 % / 1.0927 % ||T1||/||T2|| : 7.9143 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 | | 0.657461 | | 2 2 | 2 2 | 240 | | 0.206217 | | 3 3 | 1 2 | 285 | | 0.657461 | | 3 3 | 2 2 | 286 | | 0.206217 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.040096 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.040096 | | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.033196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198422 Printed all double excitations greater than 0.025071 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.172099 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.172303 4.688602 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.172303 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.172303 4.688601 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -460.259380267368101 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2552 % Double Excitation Contribution (+/-): 0.1583 % / 0.5865 % ||T1||/||T2|| : 11.5441 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 | | 0.945662 | | 1 1 | 2 5 | 174 | | 0.249915 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.018523 | | 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.018677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.199254 Printed all double excitations greater than 0.017260 ******************************************************************************* -------------------------- 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= 0.463455 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1482261506 4.0334387336 2 0.4191388420 11.4053480678 3 0.4596451103 12.5075796959 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.283457056537770 @@ 2 2 -460.012544365093277 @@ 2 3 -459.972038096848621 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.4942 % Double Excitation Contribution : 13.5058 % ||T1||/||T2|| : 2.5307 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 | | 0.903000 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.273250 | | 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | -0.094991 | | 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.074089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9511 Printed all single excitations greater than 0.186005 Printed all double excitations greater than 0.073500 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3033 % Double Excitation Contribution : 8.6967 % ||T1||/||T2|| : 3.2401 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 | | 0.876730 | | 1 2 | 3 2 | 161 | | -0.297203 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.067945 | | 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.159884 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.088500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9460 Printed all single excitations greater than 0.191105 Printed all double excitations greater than 0.058980 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9082 % Double Excitation Contribution : 7.0918 % ||T1||/||T2|| : 3.6195 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 | | 0.250003 | | 1 2 | 3 2 | 161 | | 0.915683 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 10 7 1 1 | 10 222 | 49293 | -0.095635 | | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.084425 | | 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.096650 | | 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | 0.062425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.192778 Printed all double excitations greater than 0.053261 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= 0.459645 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148243 4.033895 2 0.419137 11.405290 3 0.459642 12.507496 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.972041162905839 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.4945 % Double Excitation Contribution : 13.5055 % ||T1||/||T2|| : 2.5307 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 | | 0.903007 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.273248 | | 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | -0.094989 | | 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.074083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9511 Printed all single excitations greater than 0.186005 Printed all double excitations greater than 0.073500 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3028 % Double Excitation Contribution : 8.6972 % ||T1||/||T2|| : 3.2401 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 | | 0.876748 | | 1 2 | 3 2 | 161 | | -0.297158 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.067953 | | 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.159892 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.088501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9460 Printed all single excitations greater than 0.191105 Printed all double excitations greater than 0.058982 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9085 % Double Excitation Contribution : 7.0915 % ||T1||/||T2|| : 3.6196 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 | | 0.249911 | | 1 2 | 3 2 | 161 | | 0.915715 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 10 7 1 1 | 10 222 | 49293 | -0.095633 | | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.084428 | | 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.096634 | | 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | 0.062427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.192778 Printed all double excitations greater than 0.053260 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= 0.419137 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148438 4.039207 2 0.419203 11.407099 Converged root to diff. -0.000066 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -460.012480024426907 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.5709 % Double Excitation Contribution : 13.4291 % ||T1||/||T2|| : 2.5390 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 | | 0.903448 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.272195 | | 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | -0.094772 | | 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.073966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.186087 Printed all double excitations greater than 0.073291 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4071 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3667 % Double Excitation Contribution : 8.6333 % ||T1||/||T2|| : 3.2532 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 | | 0.877081 | | 1 2 | 3 2 | 161 | | -0.297411 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.067620 | | 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.158824 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.088110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9462 Printed all single excitations greater than 0.191172 Printed all double excitations greater than 0.058765 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.148438 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.149616 4.071272 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.149616 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.149612 4.071157 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -460.282070950742309 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.9688 % Double Excitation Contribution : 13.0312 % ||T1||/||T2|| : 2.5834 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 | | 0.905740 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.266678 | | 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | -0.093644 | | 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.073277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.186514 Printed all double excitations greater than 0.072197 ******************************************************************************* -------------------------- 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= 0.455899 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1363410203 3.7100278856 2 0.4039512117 10.9920716223 3 0.4524365323 12.3114243106 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.295342186872688 @@ 2 2 -460.027731995473005 @@ 2 3 -459.979246674841363 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9038 % Double Excitation Contribution (+/-): 0.1957 % / 2.9005 % ||T1||/||T2|| : 5.5944 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 | | 0.950872 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.123169 | | 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.047797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.196879 Printed all double excitations greater than 0.035192 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0956 % Double Excitation Contribution (+/-): 0.5428 % / 2.3616 % ||T1||/||T2|| : 5.7819 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 | | 0.859495 | | 1 2 | 3 2 | 161 | | -0.396510 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.068610 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.049883 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.082618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.197074 Printed all double excitations greater than 0.034085 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5888 % Double Excitation Contribution (+/-): 0.5430 % / 1.8682 % ||T1||/||T2|| : 6.3619 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 | | 0.349494 | | 1 2 | 3 2 | 161 | | 0.893746 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.043128 | | 2 2 1 2 | 10 7 1 1 | 10 222 | (-) 49293 | 0.046442 | | 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.036918 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.040499 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.052083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.197574 Printed all double excitations greater than 0.031056 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= 0.452437 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136341 3.710038 2 0.403942 10.991811 3 0.452423 12.311062 Converged root to diff. 0.000013 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.979260005035599 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9038 % Double Excitation Contribution (+/-): 0.1957 % / 2.9005 % ||T1||/||T2|| : 5.5945 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 | | 0.950875 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.123168 | | 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.047797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.196879 Printed all double excitations greater than 0.035192 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0954 % Double Excitation Contribution (+/-): 0.5429 % / 2.3617 % ||T1||/||T2|| : 5.7818 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 | | 0.859544 | | 1 2 | 3 2 | 161 | | -0.396400 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.068607 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.049888 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.082625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.197074 Printed all double excitations greater than 0.034085 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5890 % Double Excitation Contribution (+/-): 0.5429 % / 1.8681 % ||T1||/||T2|| : 6.3621 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 | | 0.349358 | | 1 2 | 3 2 | 161 | | 0.893809 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.043137 | | 2 2 1 2 | 10 7 1 1 | 10 222 | (-) 49293 | 0.046441 | | 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.036920 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.040491 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.052070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.197574 Printed all double excitations greater than 0.031055 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= 0.403942 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136530 3.715175 2 0.404029 10.994191 Converged root to diff. -0.000087 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -460.027654094810657 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9267 % Double Excitation Contribution (+/-): 0.1946 % / 2.8787 % ||T1||/||T2|| : 5.6159 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 | | 0.951034 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.122525 | | 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.047664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.196903 Printed all double excitations greater than 0.035061 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1389 % Double Excitation Contribution (+/-): 0.5344 % / 2.3267 % ||T1||/||T2|| : 5.8268 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 | | 0.859830 | | 1 2 | 3 2 | 161 | | -0.396534 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.067523 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.049268 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.081919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.197118 Printed all double excitations greater than 0.033830 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.136530 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.137426 3.739553 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.137426 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.137426 3.739544 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -460.294257503435290 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0252 % Double Excitation Contribution (+/-): 0.1896 % / 2.7852 % ||T1||/||T2|| : 5.7110 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 | | 0.951706 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.119755 | | 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.047045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.197003 Printed all double excitations greater than 0.034495 ******************************************************************************* -------------------------- 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= 0.463455 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1482261506 4.0334387336 2 0.4191388420 11.4053480678 3 0.4596451103 12.5075796959 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.283457056537884 @@ 3 2 -460.012544365093675 @@ 3 3 -459.972038096848905 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.4942 % Double Excitation Contribution : 13.5058 % ||T1||/||T2|| : 2.5307 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 | | 0.903000 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.273250 | | 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | -0.094991 | | 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.074089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9511 Printed all single excitations greater than 0.186005 Printed all double excitations greater than 0.073500 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3033 % Double Excitation Contribution : 8.6967 % ||T1||/||T2|| : 3.2401 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 | | 0.876730 | | 1 3 | 3 2 | 183 | | -0.297203 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.088500 | | 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.067945 | | 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.159884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9460 Printed all single excitations greater than 0.191105 Printed all double excitations greater than 0.058980 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9082 % Double Excitation Contribution : 7.0918 % ||T1||/||T2|| : 3.6195 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 | | 0.250003 | | 1 3 | 3 2 | 183 | | 0.915683 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 5 14 4 2 | 74 252 | 56047 | -0.095635 | | 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.096650 | | 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | 0.062425 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.084425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.192778 Printed all double excitations greater than 0.053261 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= 0.459645 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148243 4.033895 2 0.419137 11.405290 3 0.459642 12.507496 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.972041162906180 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.4945 % Double Excitation Contribution : 13.5055 % ||T1||/||T2|| : 2.5307 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 | | 0.903007 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.273248 | | 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | -0.094989 | | 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.074083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9511 Printed all single excitations greater than 0.186005 Printed all double excitations greater than 0.073500 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3028 % Double Excitation Contribution : 8.6972 % ||T1||/||T2|| : 3.2401 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 | | 0.876748 | | 1 3 | 3 2 | 183 | | -0.297158 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.088501 | | 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.067953 | | 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.159892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9460 Printed all single excitations greater than 0.191105 Printed all double excitations greater than 0.058982 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9085 % Double Excitation Contribution : 7.0915 % ||T1||/||T2|| : 3.6196 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 | | 0.249911 | | 1 3 | 3 2 | 183 | | 0.915715 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 5 14 4 2 | 74 252 | 56047 | -0.095633 | | 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.096634 | | 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | 0.062427 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.084428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.192778 Printed all double excitations greater than 0.053260 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= 0.419137 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148438 4.039207 2 0.419203 11.407099 Converged root to diff. -0.000066 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -460.012480024427418 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.5709 % Double Excitation Contribution : 13.4291 % ||T1||/||T2|| : 2.5390 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 | | 0.903448 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.272195 | | 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | -0.094772 | | 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.073966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.186087 Printed all double excitations greater than 0.073291 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4071 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3667 % Double Excitation Contribution : 8.6333 % ||T1||/||T2|| : 3.2532 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 | | 0.877081 | | 1 3 | 3 2 | 183 | | -0.297411 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.088110 | | 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.067620 | | 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.158824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9462 Printed all single excitations greater than 0.191172 Printed all double excitations greater than 0.058765 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.148438 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.149616 4.071272 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.149616 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.149612 4.071157 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -460.282070950742593 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.9688 % Double Excitation Contribution : 13.0312 % ||T1||/||T2|| : 2.5834 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 | | 0.905740 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.266678 | | 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | -0.093644 | | 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.073277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.186514 Printed all double excitations greater than 0.072197 ******************************************************************************* -------------------------- 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= 0.455899 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1363410203 3.7100278856 2 0.4039512117 10.9920716223 3 0.4524365323 12.3114243105 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.295342186873029 @@ 3 2 -460.027731995473346 @@ 3 3 -459.979246674841704 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9038 % Double Excitation Contribution (+/-): 0.1957 % / 2.9005 % ||T1||/||T2|| : 5.5944 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 | | 0.950872 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.123169 | | 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.047797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.196879 Printed all double excitations greater than 0.035192 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0956 % Double Excitation Contribution (+/-): 0.5428 % / 2.3616 % ||T1||/||T2|| : 5.7819 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 | | 0.859495 | | 1 3 | 3 2 | 183 | | -0.396510 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.068610 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.049883 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.082618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.197074 Printed all double excitations greater than 0.034085 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5888 % Double Excitation Contribution (+/-): 0.5430 % / 1.8682 % ||T1||/||T2|| : 6.3619 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 | | 0.349494 | | 1 3 | 3 2 | 183 | | 0.893746 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 5 14 4 2 | 74 252 | (-) 56047 | 0.046442 | | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.043128 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.040499 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.052083 | | 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.036918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.197574 Printed all double excitations greater than 0.031056 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= 0.452437 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136341 3.710038 2 0.403942 10.991811 3 0.452423 12.311062 Converged root to diff. 0.000013 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.979260005035940 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9038 % Double Excitation Contribution (+/-): 0.1957 % / 2.9005 % ||T1||/||T2|| : 5.5945 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 | | 0.950875 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.123168 | | 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.047797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.196879 Printed all double excitations greater than 0.035192 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0954 % Double Excitation Contribution (+/-): 0.5429 % / 2.3617 % ||T1||/||T2|| : 5.7818 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 | | 0.859544 | | 1 3 | 3 2 | 183 | | -0.396400 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.068607 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.049888 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.082625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.197074 Printed all double excitations greater than 0.034085 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5890 % Double Excitation Contribution (+/-): 0.5429 % / 1.8681 % ||T1||/||T2|| : 6.3621 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 | | 0.349358 | | 1 3 | 3 2 | 183 | | 0.893809 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 5 14 4 2 | 74 252 | (-) 56047 | 0.046441 | | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.043137 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.040491 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.052070 | | 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.036920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.197574 Printed all double excitations greater than 0.031055 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= 0.403942 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136530 3.715175 2 0.404029 10.994191 Converged root to diff. -0.000087 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -460.027654094810941 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9267 % Double Excitation Contribution (+/-): 0.1946 % / 2.8787 % ||T1||/||T2|| : 5.6159 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 | | 0.951034 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.122525 | | 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.047664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.196903 Printed all double excitations greater than 0.035061 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1389 % Double Excitation Contribution (+/-): 0.5344 % / 2.3267 % ||T1||/||T2|| : 5.8268 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 | | 0.859830 | | 1 3 | 3 2 | 183 | | -0.396534 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.067523 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.049268 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.081919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.197118 Printed all double excitations greater than 0.033830 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.136530 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.137426 3.739553 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.137426 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.137426 3.739544 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -460.294257503435574 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0252 % Double Excitation Contribution (+/-): 0.1896 % / 2.7852 % ||T1||/||T2|| : 5.7110 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 | | 0.951706 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.119755 | | 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.047045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.197003 Printed all double excitations greater than 0.034495 ******************************************************************************* -------------------------- 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= 0.545098 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4896247270 13.3233665657 2 0.4916038948 13.3772224603 3 0.5157239908 14.0335636589 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.942058480100798 @@ 4 2 -459.940079312331420 @@ 4 3 -459.915959216361273 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9511 % Double Excitation Contribution : 7.0489 % ||T1||/||T2|| : 3.6313 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 | | 0.660948 | | 3 2 | 1 2 | 79 | | 0.660948 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.078906 | | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.061111 | | 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | -0.078906 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.061111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9453 Printed all single excitations greater than 0.192822 Printed all double excitations greater than 0.053099 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4015 % Double Excitation Contribution : 6.5985 % ||T1||/||T2|| : 3.7623 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 | | -0.653905 | | 3 2 | 1 2 | 79 | | 0.653905 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.079564 | | 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | 0.079564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9316 Printed all single excitations greater than 0.193289 Printed all double excitations greater than 0.051375 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.4713 % Double Excitation Contribution : 95.5287 % ||T1||/||T2|| : 0.2163 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 | | 0.146488 | | 3 2 | 2 2 | 80 | | 0.146488 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 22 23 1 2 | 159 181 | 40299 | 0.900368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9239 Printed all single excitations greater than 0.042291 Printed all double excitations greater than 0.195478 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= 0.515724 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.489662 13.324372 2 0.491629 13.377907 3 0.517400 14.079175 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= 0.517400 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.489662 13.324369 2 0.491630 13.377920 3 0.517307 14.076631 Converged root to diff. 0.000093 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.914376523087697 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0185 % Double Excitation Contribution : 6.9815 % ||T1||/||T2|| : 3.6502 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 | | 0.661155 | | 3 2 | 1 2 | 79 | | 0.661155 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.078619 | | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.060999 | | 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | -0.078619 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.060999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9455 Printed all single excitations greater than 0.192892 Printed all double excitations greater than 0.052845 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4292 % Double Excitation Contribution : 6.5708 % ||T1||/||T2|| : 3.7708 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 | | -0.654008 | | 3 2 | 1 2 | 79 | | 0.654008 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.079242 | | 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | 0.079242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9317 Printed all single excitations greater than 0.193318 Printed all double excitations greater than 0.051267 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.9445 % Double Excitation Contribution : 95.0555 % ||T1||/||T2|| : 0.2281 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 | | 0.154144 | | 3 2 | 2 2 | 80 | | 0.154144 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 22 23 1 2 | 159 181 | 40299 | 0.897353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9235 Printed all single excitations greater than 0.044472 Printed all double excitations greater than 0.194993 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= 0.491630 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.489690 13.325145 2 0.491652 13.378543 Converged root to diff. -0.000023 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.940030786304419 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0710 % Double Excitation Contribution : 6.9290 % ||T1||/||T2|| : 3.6650 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 | | 0.661349 | | 3 2 | 1 2 | 79 | | 0.661349 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.078405 | | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.060907 | | 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | -0.078405 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.060907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9458 Printed all single excitations greater than 0.192947 Printed all double excitations greater than 0.052646 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4516 % Double Excitation Contribution : 6.5484 % ||T1||/||T2|| : 3.7777 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 | | -0.654104 | | 3 2 | 1 2 | 79 | | 0.654104 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.078973 | | 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | 0.078973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9318 Printed all single excitations greater than 0.193341 Printed all double excitations greater than 0.051179 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.489690 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.489690 13.325149 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.941992969703449 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0710 % Double Excitation Contribution : 6.9290 % ||T1||/||T2|| : 3.6650 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 | | 0.661349 | | 3 2 | 1 2 | 79 | | 0.661349 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.078405 | | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.060907 | | 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | -0.078405 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.060907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9458 Printed all single excitations greater than 0.192947 Printed all double excitations greater than 0.052646 ******************************************************************************* -------------------------- 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= 0.525268 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4673051080 12.7160188376 2 0.4774903465 12.9931732759 3 0.4934899554 13.4285447807 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.964378099105147 @@ 4 2 -459.954192860596720 @@ 4 3 -459.938193251701932 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.6300 % Double Excitation Contribution (+/-): 0.2687 % / 96.1013 % ||T1||/||T2|| : 0.1941 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 | | -0.112046 | | 2 3 | 2 2 | 126 | | 0.066970 | | 3 2 | 1 2 | 79 | | 0.112046 | | 3 2 | 2 2 | 80 | | -0.066970 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 22 23 1 2 | 159 181 | (-) 40299 | -0.906004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9246 Printed all single excitations greater than 0.038105 Printed all double excitations greater than 0.196336 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1726 % Double Excitation Contribution (+/-): 0.3664 % / 1.4610 % ||T1||/||T2|| : 7.3295 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 | | 0.667031 | | 3 2 | 1 2 | 79 | | 0.667031 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | 0.040948 | | 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.040948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9451 Printed all single excitations greater than 0.198164 Printed all double excitations greater than 0.027036 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8297 % Double Excitation Contribution (+/-): 0.3907 % / 1.7796 % ||T1||/||T2|| : 6.7138 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 | | 0.672273 | | 3 2 | 1 2 | 79 | | -0.672273 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | -0.041960 | | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.029850 | | 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.041960 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.029850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.197818 Printed all double excitations greater than 0.029464 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= 0.493490 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.469204 12.767677 2 0.477510 12.993700 3 0.493530 13.429639 Converged root to diff. -0.000040 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.938153057209206 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.0899 % Double Excitation Contribution (+/-): 0.2701 % / 95.6400 % ||T1||/||T2|| : 0.2065 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 | | -0.121721 | | 2 3 | 2 2 | 126 | | 0.066940 | | 3 2 | 1 2 | 79 | | 0.121721 | | 3 2 | 2 2 | 80 | | -0.066940 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 22 23 1 2 | 159 181 | (-) 40299 | -0.903170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9243 Printed all single excitations greater than 0.040447 Printed all double excitations greater than 0.195867 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1812 % Double Excitation Contribution (+/-): 0.3640 % / 1.4547 % ||T1||/||T2|| : 7.3473 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 | | 0.667058 | | 3 2 | 1 2 | 79 | | 0.667058 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | 0.040800 | | 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.040800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9451 Printed all single excitations greater than 0.198173 Printed all double excitations greater than 0.026972 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8275 % Double Excitation Contribution (+/-): 0.3882 % / 1.7843 % ||T1||/||T2|| : 6.7105 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 | | 0.672197 | | 3 2 | 1 2 | 79 | | -0.672197 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 22 23 1 2 | 159 181 | (-) 40299 | -0.030285 | | 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | -0.041808 | | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.029766 | | 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.041808 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.029766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.197816 Printed all double excitations greater than 0.029479 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= 0.477510 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.470131 12.792917 2 0.477525 12.994103 Converged root to diff. -0.000015 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.954158683197704 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.3519 % Double Excitation Contribution (+/-): 0.2706 % / 95.3775 % ||T1||/||T2|| : 0.2133 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 | | -0.126892 | | 2 3 | 2 2 | 126 | | 0.066951 | | 3 2 | 1 2 | 79 | | 0.126892 | | 3 2 | 2 2 | 80 | | -0.066951 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 22 23 1 2 | 159 181 | (-) 40299 | -0.901591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9241 Printed all single excitations greater than 0.041722 Printed all double excitations greater than 0.195600 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1861 % Double Excitation Contribution (+/-): 0.3628 % / 1.4512 % ||T1||/||T2|| : 7.3572 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 | | 0.667078 | | 3 2 | 1 2 | 79 | | 0.667078 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | 0.040708 | | 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.040708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9451 Printed all single excitations greater than 0.198178 Printed all double excitations greater than 0.026937 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.470131 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.470553 12.804409 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.470553 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.470530 12.803785 Converged root to diff. 0.000023 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.961152754051568 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.4799 % Double Excitation Contribution (+/-): 0.2709 % / 95.2492 % ||T1||/||T2|| : 0.2166 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 | | -0.129322 | | 2 3 | 2 2 | 126 | | 0.066994 | | 3 2 | 1 2 | 79 | | 0.129322 | | 3 2 | 2 2 | 80 | | -0.066994 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 22 23 1 2 | 159 181 | (-) 40299 | -0.900840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9241 Printed all single excitations greater than 0.042332 Printed all double excitations greater than 0.195469 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -460.0397433343 Total MP2 energy: -460.4007771429 Total CC2 energy: -460.4027166412 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3344713 | 9.10143 | 73407.969 | 96.77 | | ^1A1 | 2 | 0.4944023 | 13.45337 | 108508.764 | 96.58 | | ^1A1 | 3 | 0.5181740 | 14.10023 | 113726.052 | 96.23 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1701921 | 4.63116 | 37352.854 | 99.51 | | ^3A1 | 2 | 0.4620296 | 12.57246 | 101403.772 | 99.00 | | ^3A1 | 3 | 0.4809848 | 13.08826 | 105563.961 | 98.84 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1644248 | 4.47423 | 36087.083 | 94.78 | | ^1B1 | 2 | 0.4233079 | 11.51879 | 92905.345 | 95.17 | | ^1B1 | 3 | 0.4611738 | 12.54918 | 101215.955 | 95.51 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1469483 | 3.99867 | 32251.430 | 98.73 | | ^3B1 | 2 | 0.4085981 | 11.11852 | 89676.925 | 98.61 | | ^3B1 | 3 | 0.4529032 | 12.32412 | 99400.768 | 98.39 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1644248 | 4.47423 | 36087.083 | 94.78 | | ^1B2 | 2 | 0.4233079 | 11.51879 | 92905.345 | 95.17 | | ^1B2 | 3 | 0.4611738 | 12.54918 | 101215.955 | 95.51 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1469483 | 3.99867 | 32251.430 | 98.73 | | ^3B2 | 2 | 0.4085981 | 11.11852 | 89676.925 | 98.61 | | ^3B2 | 3 | 0.4529032 | 12.32412 | 99400.768 | 98.39 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4944023 | 13.45337 | 108508.762 | 96.09 | | ^1A2 | 2 | 0.4965308 | 13.51129 | 108975.905 | 96.22 | | ^1A2 | 3 | 0.5487917 | 14.93338 | 120445.850 | 96.53 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4809858 | 13.08829 | 105564.171 | 98.84 | | ^3A2 | 2 | 0.4980705 | 13.55319 | 109313.835 | 98.69 | | ^3A2 | 3 | 0.5282114 | 14.37336 | 115928.995 | 99.00 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -460.0682453196 2 ^1A1 -459.9083143290 3 ^1A1 -459.8845426164 1 ^3A1 -460.2325245121 2 ^3A1 -459.9406870571 3 ^3A1 -459.9217318415 1 ^1B1 -460.2382917921 2 ^1B1 -459.9794087408 3 ^1B1 -459.9415428135 1 ^3B1 -460.2557683141 2 ^3B1 -459.9941185007 3 ^3B1 -459.9498134146 1 ^1B2 -460.2382917921 2 ^1B2 -459.9794087408 3 ^1B2 -459.9415428135 1 ^3B2 -460.2557683141 2 ^3B2 -459.9941185007 3 ^3B2 -459.9498134146 1 ^1A2 -459.9083143413 2 ^1A2 -459.9061858793 3 ^1A2 -459.8539249659 1 ^3A2 -459.9217308832 2 ^3A2 -459.9046461562 3 ^3A2 -459.8745052685 Total SCF energy: -460.0397433343 Total RSTAR energy: -460.4027166412 Total CCSD energy: -460.4182526421 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3323743 | 9.04436 | 72947.728 | 94.09 | | ^1A1 | 2 | 0.4923585 | 13.39776 | 108060.207 | 95.49 | | ^1A1 | 3 | 0.5148836 | 14.01069 | 113003.877 | 92.55 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1700304 | 4.62676 | 37317.366 | 99.35 | | ^3A1 | 2 | 0.4606211 | 12.53414 | 101094.651 | 98.84 | | ^3A1 | 3 | 0.4794319 | 13.04601 | 105223.146 | 98.67 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1571101 | 4.27518 | 34481.689 | 90.04 | | ^1B1 | 2 | 0.4234652 | 11.52307 | 92939.873 | 93.88 | | ^1B1 | 3 | 0.4634553 | 12.61126 | 101716.684 | 94.82 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1425794 | 3.87978 | 31292.560 | 97.74 | | ^3B1 | 2 | 0.4076458 | 11.09261 | 89467.912 | 98.28 | | ^3B1 | 3 | 0.4558985 | 12.40563 | 100058.160 | 98.40 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1571101 | 4.27518 | 34481.689 | 90.04 | | ^1B2 | 2 | 0.4234652 | 11.52307 | 92939.873 | 93.88 | | ^1B2 | 3 | 0.4634553 | 12.61126 | 101716.684 | 94.82 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1425794 | 3.87978 | 31292.560 | 97.74 | | ^3B2 | 2 | 0.4076458 | 11.09261 | 89467.912 | 98.28 | | ^3B2 | 3 | 0.4558985 | 12.40563 | 100058.160 | 98.40 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4923575 | 13.39773 | 108059.971 | 94.95 | | ^1A2 | 2 | 0.4942717 | 13.44982 | 108480.088 | 95.11 | | ^1A2 | 3 | 0.5450984 | 14.83288 | 119635.271 | 95.29 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4794325 | 13.04602 | 105223.267 | 98.67 | | ^3A2 | 2 | 0.4956481 | 13.48727 | 108782.178 | 98.49 | | ^3A2 | 3 | 0.5252683 | 14.29328 | 115283.067 | 98.74 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -460.0858783363 2 ^1A1 -459.9258941067 3 ^1A1 -459.9033690904 1 ^3A1 -460.2482222094 2 ^3A1 -459.9576315175 3 ^3A1 -459.9388207100 1 ^1B1 -460.2611425036 2 ^1B1 -459.9947874206 3 ^1B1 -459.9547973238 1 ^3B1 -460.2756732473 2 ^3B1 -460.0106068375 3 ^3B1 -459.9623541147 1 ^1B2 -460.2611425036 2 ^1B2 -459.9947874206 3 ^1B2 -459.9547973238 1 ^3B2 -460.2756732473 2 ^3B2 -460.0106068375 3 ^3B2 -459.9623541147 1 ^1A2 -459.9258951834 2 ^1A2 -459.9239809864 3 ^1A2 -459.8731542336 1 ^3A2 -459.9388201584 2 ^3A2 -459.9226045629 3 ^3A2 -459.8929843361 Total SCF energy: -460.0397433343 Total RSTAR energy: -460.4182526421 Total CC3 energy: -460.4316832071 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3271563 | 8.90238 | 71802.517 | 92.61 | | ^1A1 | 2 | 0.4896946 | 13.32527 | 107475.533 | 93.86 | | ^1A1 | 3 | 0.5027185 | 13.67967 | 110333.952 | 63.00 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1723029 | 4.68860 | 37816.124 | 99.26 | | ^3A1 | 2 | 0.4593780 | 12.50031 | 100821.806 | 98.43 | | ^3A1 | 3 | 0.4775175 | 12.99391 | 104802.978 | 98.19 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1496123 | 4.07116 | 32836.095 | 86.97 | | ^1B1 | 2 | 0.4192032 | 11.40710 | 92004.463 | 91.37 | | ^1B1 | 3 | 0.4596420 | 12.50750 | 100879.767 | 92.91 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1374257 | 3.73954 | 30161.455 | 97.03 | | ^3B1 | 2 | 0.4040291 | 10.99419 | 88674.140 | 97.14 | | ^3B1 | 3 | 0.4524232 | 12.31106 | 99295.415 | 97.59 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1496123 | 4.07116 | 32836.095 | 86.97 | | ^1B2 | 2 | 0.4192032 | 11.40710 | 92004.463 | 91.37 | | ^1B2 | 3 | 0.4596420 | 12.50750 | 100879.767 | 92.91 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1374257 | 3.73954 | 30161.455 | 97.03 | | ^3B2 | 2 | 0.4040291 | 10.99419 | 88674.140 | 97.14 | | ^3B2 | 3 | 0.4524232 | 12.31106 | 99295.415 | 97.59 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4896902 | 13.32515 | 107474.583 | 93.07 | | ^1A2 | 2 | 0.4916524 | 13.37854 | 107905.233 | 93.45 | | ^1A2 | 3 | 0.5173067 | 14.07663 | 113535.693 | 4.94 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4705305 | 12.80378 | 103269.497 | 4.48 | | ^3A2 | 2 | 0.4775245 | 12.99410 | 104804.518 | 98.19 | | ^3A2 | 3 | 0.4935301 | 13.42964 | 108317.347 | 97.83 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -460.1045268634 2 ^1A1 -459.9419886441 3 ^1A1 -459.9289647265 1 ^3A1 -460.2593802674 2 ^3A1 -459.9723052518 3 ^3A1 -459.9541656994 1 ^1B1 -460.2820709507 2 ^1B1 -460.0124800244 3 ^1B1 -459.9720411629 1 ^3B1 -460.2942575034 2 ^3B1 -460.0276540948 3 ^3B1 -459.9792600050 1 ^1B2 -460.2820709507 2 ^1B2 -460.0124800244 3 ^1B2 -459.9720411629 1 ^3B2 -460.2942575034 2 ^3B2 -460.0276540948 3 ^3B2 -459.9792600050 1 ^1A2 -459.9419929697 2 ^1A2 -459.9400307863 3 ^1A2 -459.9143765231 1 ^3A2 -459.9611527541 2 ^3A2 -459.9541586832 3 ^3A2 -459.9381530572 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 97062.523 24329.485 Date and time (Linux) : Thu Jan 23 02:21:25 2020 Host name : nazare095.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 26 hours 57 minutes 48 seconds Total wall time used in DALTON: 6 hours 45 minutes 31 seconds Date and time (Linux) : Thu Jan 23 02:21:25 2020 Host name : nazare095.cluster