************************************************************************ *************** 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 Oct 9 14:39:21 2019 Host name : nazare087.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/CO/DZ-FC 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 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=6.0 Atoms=1 C 0.0000000 0.0000000000 0.000 Charge=8.0 Atoms=1 O 0.00000000 0.0000000000 1.600 ******************************************************************* *********** 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: 6.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 6 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" Atomic type no. 2 -------------------- Nuclear charge: 8.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 8 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" 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 ---------------------------- 8 : 0.00000000 0.00000000 0.68583884 Isotope 1 6 : 0.00000000 0.00000000 -0.91416116 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 --------------- C 12.000000 O 15.994915 Total mass: 27.994915 amu Natural abundance: 98.663 % 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-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- C 1 6.0000 27 15 [9s4p1d|3s2p1d] O 1 8.0000 27 15 [9s4p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 14.0000 54 30 ---------------------------------------------------------------------- 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 C : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.9141611611 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.6858388389 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 C z 3 2 O z 6 Symmetry B1 ( 2) 3 C x 1 4 O x 4 Symmetry B2 ( 3) 5 C y 2 6 O y 5 Interatomic separations (in Angstrom): -------------------------------------- C O ------ ------ C : 0.000000 O : 0.846684 0.000000 Max interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: O C 0.846684 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 4.915031 0.000000 1.000000 0.000000 IC 4.915031 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 102823.16 MHz ( 3.429811 cm-1) @ Nuclear repulsion energy : 30.000000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 16 6 6 2 Symmetry A1 ( 1) 1 C s 1 2 C s 2 3 C s 3 4 C pz 6 5 C pz 9 6 C dxx 10 7 C dyy 13 8 C dzz 15 9 O s 16 10 O s 17 11 O s 18 12 O pz 21 13 O pz 24 14 O dxx 25 15 O dyy 28 16 O dzz 30 Symmetry B1 ( 2) 17 C px 4 18 C px 7 19 C dxz 12 20 O px 19 21 O px 22 22 O dxz 27 Symmetry B2 ( 3) 23 C py 5 24 C py 8 25 C dyz 14 26 O py 20 27 O py 23 28 O dyz 29 Symmetry A2 ( 4) 29 C dxy 11 30 O dxy 26 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z 0.00174375 0.00443216 0.01478409 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 28697 ( 26.5% ) HERMIT - Megabytes written: 0.330 Total CPU time used in HERMIT: 0.10 seconds Total wall time used in HERMIT: 0.05 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: 6 2 2 0 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 -20.694945 -11.381309 -1.685329 -0.783329 -0.390735 -0.069253 Huckel EWMO eigenvalues for symmetry : 2 -0.784347 -0.238753 Huckel EWMO eigenvalues for symmetry : 3 -0.784347 -0.238753 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 14:39:21 2019 Host name : nazare087.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 14 @ 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 30 | 16 6 6 2 @ Number of basis functions 30 | 16 6 6 2 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 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 -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 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 ) @ 1 -111.819787017 3.30D+00 -1.12D+02 5 1 1 0 Virial theorem: -V/T = 1.991915 @ MULPOP C -0.09; O 0.09; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -112.352214777 8.87D-01 -5.32D-01 5 1 1 0 Virial theorem: -V/T = 1.963921 @ MULPOP C -0.06; O 0.06; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -112.381722989 2.02D-01 -2.95D-02 5 1 1 0 Virial theorem: -V/T = 1.974965 @ MULPOP C -0.22; O 0.22; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -112.384385430 7.63D-02 -2.66D-03 5 1 1 0 Virial theorem: -V/T = 1.973945 @ MULPOP C -0.18; O 0.18; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -112.384693045 1.15D-02 -3.08D-04 5 1 1 0 Virial theorem: -V/T = 1.974459 @ MULPOP C -0.21; O 0.21; ----------------------------------------------------------------------------- @ 6 -112.384703295 1.12D-03 -1.03D-05 5 1 1 0 Virial theorem: -V/T = 1.974396 @ MULPOP C -0.21; O 0.21; ----------------------------------------------------------------------------- @ 7 -112.384703415 1.35D-04 -1.20D-07 5 1 1 0 Virial theorem: -V/T = 1.974404 @ MULPOP C -0.22; O 0.22; ----------------------------------------------------------------------------- @ 8 -112.384703417 1.31D-05 -1.36D-09 5 1 1 0 Virial theorem: -V/T = 1.974403 @ MULPOP C -0.22; O 0.22; ----------------------------------------------------------------------------- @ 9 -112.384703417 1.83D-06 -1.22D-11 5 1 1 0 Virial theorem: -V/T = 1.974403 @ MULPOP C -0.22; O 0.22; ----------------------------------------------------------------------------- @ 10 -112.384703417 3.24D-07 -2.56D-13 5 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -112.384703416706 3.24D-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 : 14 Orbital occupations : 5 1 1 0 Sym Hartree-Fock orbital energies 1 A1 -20.65539090 -11.27225787 -1.71169577 -0.82103160 -0.50201721 0.39278728 0.65772856 1.00136154 1.34454107 1.53332846 1.96369918 2.79031183 3.03393465 3.27914145 4.43327227 6.36114434 2 B1 -0.79059945 0.27783696 0.69310822 1.18542364 1.88125303 3.74718322 3 B2 -0.79059945 0.27783696 0.69310822 1.18542364 1.88125303 3.74718322 4 A2 1.34454107 3.03393465 E(LUMO) : 0.27783696 au (symmetry 2) - E(HOMO) : -0.50201721 au (symmetry 1) ------------------------------------------ gap : 0.77985417 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.036 0.009 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -112.384703416706 @ Nuclear repulsion: 30.000000000000 @ Electronic energy: -142.384703416706 @ Final gradient norm: 0.000000324457 Date and time (Linux) : Wed Oct 9 14:39:21 2019 Host name : nazare087.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :s -0.0011 1.0005 -0.0697 -0.0308 -0.0043 0.0111 -0.2561 2 C :s -0.0042 0.0129 0.4801 0.3427 0.6105 -0.0110 -1.2819 3 C :s 0.0030 -0.0007 -0.2070 -0.2052 0.2867 2.0831 2.6138 4 C :pz -0.0025 0.0102 0.4200 0.2877 -0.6466 0.1340 0.9441 5 C :pz 0.0016 -0.0034 -0.1777 -0.1552 0.1208 1.7119 -0.9704 6 C :dxx 0.0004 -0.0019 -0.0032 0.0016 0.0044 -0.0394 -0.1535 7 C :dyy 0.0004 -0.0019 -0.0032 0.0016 0.0044 -0.0394 -0.1535 8 C :dzz -0.0003 0.0009 0.0391 0.0193 -0.0252 -0.0018 -0.1802 9 O :s 1.0016 -0.0038 -0.0307 -0.0064 0.0069 0.0742 0.0650 10 O :s 0.0104 0.0045 0.8012 -0.4302 -0.1647 -0.1441 0.1758 11 O :s -0.0047 -0.0097 -0.2903 -0.2163 0.0158 -2.2859 -0.6589 12 O :pz -0.0053 -0.0067 -0.3660 -0.8690 0.1843 -0.0633 -0.2342 13 O :pz 0.0027 0.0058 0.1851 0.1488 -0.0590 0.3193 0.6669 14 O :dxx -0.0012 -0.0009 -0.0093 -0.0105 0.0084 0.0351 0.0141 15 O :dyy -0.0012 -0.0009 -0.0093 -0.0105 0.0084 0.0351 0.0141 16 O :dzz 0.0000 0.0016 0.0282 0.0213 -0.0145 -0.0010 -0.0381 Orbital 8 9 10 11 12 13 14 1 C :s 0.7602 -0.0000 0.2262 -0.5532 0.1080 0.0000 0.2328 2 C :s 2.8785 -0.0000 0.9473 -2.2205 -1.6274 -0.0000 0.1017 3 C :s -1.5766 0.0000 -1.7431 -0.7859 0.0007 -0.0000 0.3136 4 C :pz 0.2373 -0.0000 0.5009 -0.7131 0.7640 0.0000 -1.2702 5 C :pz 0.0276 -0.0000 -1.1830 -0.8552 0.0983 -0.0000 0.5940 6 C :dxx 0.0367 -0.4803 0.3496 -0.0234 0.8126 0.2087 0.3334 7 C :dyy 0.0367 0.4803 0.3496 -0.0234 0.8126 -0.2087 0.3334 8 C :dzz 0.1509 0.0000 -0.5501 0.0534 1.0503 0.0000 -0.6837 9 O :s -0.0332 -0.0000 -0.0198 -0.7502 -0.0992 -0.0000 1.0199 10 O :s -0.2554 -0.0000 -0.5188 -2.7784 -0.2892 -0.0000 3.7990 11 O :s -0.9895 0.0000 1.7620 6.4116 -1.5863 0.0000 -3.6381 12 O :pz -0.7118 -0.0000 0.1900 -0.6743 -0.0704 0.0000 -1.1146 13 O :pz 2.1119 -0.0000 0.2945 -0.6285 0.8589 -0.0000 1.4843 14 O :dxx -0.0313 -0.0565 -0.0506 -0.0583 -0.0412 -0.5206 0.2316 15 O :dyy -0.0313 0.0565 -0.0506 -0.0583 -0.0412 0.5206 0.2316 16 O :dzz 0.0134 -0.0000 0.0121 -0.2886 0.1563 -0.0000 -0.3108 Orbital 15 1 C :s 1.6673 2 C :s 5.7538 3 C :s -2.1427 4 C :pz 3.0466 5 C :pz -0.9557 6 C :dxx -0.2098 7 C :dyy -0.2098 8 C :dzz 0.3443 9 O :s -0.3456 10 O :s -1.5074 11 O :s -2.4865 12 O :pz 1.6274 13 O :pz 0.7004 14 O :dxx 0.3780 15 O :dyy 0.3780 16 O :dzz -0.6479 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :px 0.5306 -0.4146 1.5587 -0.2271 0.2476 1.2553 2 C :px -0.1713 -0.9204 -1.4187 1.0603 0.1244 -0.2921 3 C :dxz 0.0654 -0.0079 -0.0142 0.5155 1.1511 0.9031 4 O :px 0.8092 0.4941 -0.0490 1.1078 -1.0507 -0.4550 5 O :px -0.1061 0.4656 -0.3570 -2.1494 0.2344 -0.5958 6 O :dxz -0.0468 -0.0048 -0.0790 0.0391 -0.0933 1.2923 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :py 0.5306 -0.4146 1.5587 -0.2271 0.2476 1.2553 2 C :py -0.1713 -0.9204 -1.4187 1.0603 0.1244 -0.2921 3 C :dyz 0.0654 -0.0079 -0.0142 0.5155 1.1511 0.9031 4 O :py 0.8092 0.4941 -0.0490 1.1078 -1.0507 -0.4550 5 O :py -0.1061 0.4656 -0.3570 -2.1494 0.2344 -0.5958 6 O :dyz -0.0468 -0.0048 -0.0790 0.0391 -0.0933 1.2923 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 C :dxy -0.9605 -0.4174 2 O :dxy -0.1131 1.0412 Total CPU time used in SIRIUS : 0.07 seconds Total wall time used in SIRIUS : 0.02 seconds Date and time (Linux) : Wed Oct 9 14:39:21 2019 Host name : nazare087.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -20.6554 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.2723 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster MP2 energy : -112.6299478995685206 Iter. 1: Coupled cluster CC2 energy : -112.6298978025222652 Iter. 2: Coupled cluster CC2 energy : -112.6314120216845964 Iter. 3: Coupled cluster CC2 energy : -112.6316263105948536 Iter. 4: Coupled cluster CC2 energy : -112.6316017614152400 Iter. 5: Coupled cluster CC2 energy : -112.6316013326165262 Iter. 6: Coupled cluster CC2 energy : -112.6316018005040576 Iter. 7: Coupled cluster CC2 energy : -112.6316017586000982 Iter. 8: Coupled cluster CC2 energy : -112.6316017530876081 CC2 energy converged to within 0.10D-07 is -112.631601753088 Final 2-norm of the CC vector function: 8.11570209D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.3847034167 Total MP2 energy: -112.6299478996 Total CC2 energy: -112.6316017531 +--------------------------------------------+ ! 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: 1937 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 39 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5793480580 15.7648625966 2 0.6603735549 17.9696785252 3 0.7708535866 20.9759931150 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.052253695121394 @@ 1 2 -111.971228198162152 @@ 1 3 -111.860748166473769 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0892 % Double Excitation Contribution : 2.9108 % ||T1||/||T2|| : 5.7754 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.977388 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.091422 | | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.046497 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.057211 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.046497 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.057211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.197068 Printed all double excitations greater than 0.034122 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9247 % Double Excitation Contribution : 2.0753 % ||T1||/||T2|| : 6.8693 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.683520 | | 3 3 | 1 1 | 39 | | -0.683520 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.042973 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.042973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.197914 Printed all double excitations greater than 0.028811 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0962 % Double Excitation Contribution : 2.9038 % ||T1||/||T2|| : 5.7825 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 12 | | -0.532958 | | 1 1 | 2 3 | 24 | | -0.358285 | | 2 2 | 1 1 | 34 | | 0.514462 | | 3 3 | 1 1 | 39 | | 0.514462 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | -0.036324 | | 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | -0.036324 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.037189 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | 0.060446 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.037189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.197075 Printed all double excitations greater than 0.034081 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3831 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 39 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5496062174 14.9555459454 2 0.5848174054 15.9136911097 3 0.6201443558 16.8749863320 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.081995535703200 @@ 1 2 -112.046784347737159 @@ 1 3 -112.011457397264024 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2508 % Double Excitation Contribution (+/-): 0.2016 % / 0.5475 % ||T1||/||T2|| : 11.5101 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.978119 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.033104 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.020493 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (+) 618 | 0.019992 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.027441 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.020493 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (+) 803 | 0.019992 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.027441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.199249 Printed all double excitations greater than 0.017311 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4120 % Double Excitation Contribution (+/-): 0.2256 % / 0.3624 % ||T1||/||T2|| : 13.0027 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.662992 | | 3 3 | 1 1 | 39 | | 0.662992 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | 0.027146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9380 Printed all single excitations greater than 0.199411 Printed all double excitations greater than 0.015336 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3747 % Double Excitation Contribution (+/-): 0.1592 % / 0.4661 % ||T1||/||T2|| : 12.6066 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | -0.679411 | | 3 3 | 1 1 | 39 | | 0.679411 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.032872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.199374 Printed all double excitations greater than 0.015815 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4460237459 12.1369235173 2 0.6647017295 18.0874541457 3 0.7720928533 21.0097152782 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.185578007158256 @@ 2 2 -111.966900023613718 @@ 2 3 -111.859508899739794 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2387 % Double Excitation Contribution : 2.7613 % ||T1||/||T2|| : 5.9342 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.967820 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.036986 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.061533 | | 2 1 1 1 | 4 6 2 2 | 9 17 | 457 | -0.037540 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.058520 | | 1 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.038279 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.042297 | | 1 1 2 1 | 7 6 1 2 | 22 17 | 470 | 0.036898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.197219 Printed all double excitations greater than 0.033235 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8315 % Double Excitation Contribution : 4.1685 % ||T1||/||T2|| : 4.7947 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.952798 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 2 1 | 8 9 | 232 | 0.043050 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.084574 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.102202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.195787 Printed all double excitations greater than 0.040834 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0482 % Double Excitation Contribution : 1.9518 % ||T1||/||T2|| : 7.0877 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.976958 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.084945 | | 2 1 1 1 | 3 8 2 2 | 8 19 | 512 | -0.028776 | | 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.031667 | | 1 1 2 1 | 9 7 1 2 | 24 18 | 500 | -0.033495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.198039 Printed all double excitations greater than 0.027941 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3449362145 9.3861918604 2 0.6178565544 16.8127320898 3 0.7310354750 19.8924871827 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.286665538596708 @@ 2 2 -112.013745198638574 @@ 2 3 -111.900566278038340 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5215 % Double Excitation Contribution (+/-): 0.1128 % / 0.3658 % ||T1||/||T2|| : 14.4210 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.969160 | | 2 1 | 2 3 | 12 | | -0.208885 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.021331 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.014404 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.019788 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.016289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.199521 Printed all double excitations greater than 0.013835 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7840 % Double Excitation Contribution (+/-): 0.3684 % / 0.8476 % ||T1||/||T2|| : 9.0130 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.961079 | | 2 1 | 2 2 | 7 | | -0.218641 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | -0.022391 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.032759 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.041026 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.034537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.198780 Printed all double excitations greater than 0.022055 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5788 % Double Excitation Contribution (+/-): 0.1074 % / 0.3138 % ||T1||/||T2|| : 15.3764 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.208756 | | 2 1 | 2 3 | 12 | | 0.965078 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 8 2 2 | 8 19 | (-) 512 | 0.013289 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (+) 465 | 0.016970 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.022921 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.013279 | | 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | 0.015545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.199578 Printed all double excitations greater than 0.012980 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4460237459 12.1369235173 2 0.6647017295 18.0874541457 3 0.7720928533 21.0097152782 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.185578007158256 @@ 3 2 -111.966900023613718 @@ 3 3 -111.859508899739794 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2387 % Double Excitation Contribution : 2.7613 % ||T1||/||T2|| : 5.9342 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.967820 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.036986 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.061533 | | 3 1 1 1 | 4 6 2 2 | 9 17 | 457 | -0.037540 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.042297 | | 4 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.036898 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.058520 | | 1 1 3 1 | 5 6 1 2 | 22 17 | 470 | 0.038279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.197219 Printed all double excitations greater than 0.033235 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8315 % Double Excitation Contribution : 4.1685 % ||T1||/||T2|| : 4.7947 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.952798 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 2 1 | 8 9 | 232 | 0.043050 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.102202 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.084574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.195787 Printed all double excitations greater than 0.040834 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0482 % Double Excitation Contribution : 1.9518 % ||T1||/||T2|| : 7.0877 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.976958 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.084945 | | 3 1 1 1 | 3 8 1 2 | 3 19 | 507 | -0.028776 | | 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.031667 | | 1 1 3 1 | 7 7 1 2 | 24 18 | 500 | -0.033495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.198039 Printed all double excitations greater than 0.027941 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3449362145 9.3861918604 2 0.6178565544 16.8127320898 3 0.7310354750 19.8924871827 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.286665538596708 @@ 3 2 -112.013745198638574 @@ 3 3 -111.900566278038326 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5215 % Double Excitation Contribution (+/-): 0.1128 % / 0.3658 % ||T1||/||T2|| : 14.4210 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.969160 | | 3 1 | 2 3 | 12 | | -0.208885 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.021331 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.019788 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.016289 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.014404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.199521 Printed all double excitations greater than 0.013835 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7840 % Double Excitation Contribution (+/-): 0.3684 % / 0.8476 % ||T1||/||T2|| : 9.0130 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.961079 | | 3 1 | 2 2 | 7 | | -0.218641 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | -0.022391 | | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.034537 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.041026 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.032759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.198780 Printed all double excitations greater than 0.022055 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5788 % Double Excitation Contribution (+/-): 0.1074 % / 0.3138 % ||T1||/||T2|| : 15.3764 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.208756 | | 3 1 | 2 3 | 12 | | 0.965078 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 8 1 2 | 3 19 | (-) 507 | 0.013289 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.013279 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (+) 470 | 0.016970 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.022921 | | 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | 0.015545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.199578 Printed all double excitations greater than 0.012980 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1488 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6518397361 17.7374615032 2 0.6603738414 17.9696863193 3 1.0258572717 27.9149963647 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -111.979762016956286 @@ 4 2 -111.971227911733905 @@ 4 3 -111.605744481390900 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.7375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8157 % Double Excitation Contribution : 2.1843 % ||T1||/||T2|| : 6.6918 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.679980 | | 3 2 | 1 1 | 7 | | 0.679985 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.038111 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.038111 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.038109 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.038109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.197804 Printed all double excitations greater than 0.029559 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3673 % Double Excitation Contribution : 2.6327 % ||T1||/||T2|| : 6.0815 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.681588 | | 3 2 | 1 1 | 7 | | 0.681555 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.042474 | | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.045108 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.040589 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.040589 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.045109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.197350 Printed all double excitations greater than 0.032451 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.9150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6551 % Double Excitation Contribution : 3.3449 % ||T1||/||T2|| : 5.3755 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 13 | | 0.683249 | | 3 2 | 2 1 | 8 | | 0.683047 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 11 2 2 | 4 22 | 1124 | 0.046610 | | 2 1 3 1 | 4 10 1 2 | 15 21 | 1119 | 0.049191 | | 4 2 1 2 | 2 2 3 1 | 6 35 | 1334 | 0.046622 | | 3 2 2 2 | 5 2 1 1 | 11 35 | 1339 | 0.049206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.196627 Printed all double excitations greater than 0.036578 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2960 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6201429091 16.8749469646 2 0.6499304009 17.6855058499 3 1.0081682049 27.4336523711 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.011458843989203 @@ 4 2 -111.981671352140282 @@ 4 3 -111.623433548215118 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3747 % Double Excitation Contribution (+/-): 0.1592 % / 0.4662 % ||T1||/||T2|| : 12.6061 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.679410 | | 3 2 | 1 1 | 7 | | 0.679411 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.017568 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.017568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.199374 Printed all double excitations greater than 0.015816 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1972 % Double Excitation Contribution (+/-): 0.1870 % / 0.6158 % ||T1||/||T2|| : 11.1157 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.684558 | | 3 2 | 1 1 | 7 | | 0.684558 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.020782 | | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.021430 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.021430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.199196 Printed all double excitations greater than 0.017920 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.4337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0711 % Double Excitation Contribution (+/-): 0.2001 % / 0.7288 % ||T1||/||T2|| : 10.3276 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 13 | | 0.685720 | | 3 2 | 2 1 | 8 | | 0.685683 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 11 2 2 | 4 22 | (-) 1124 | -0.021639 | | 2 1 3 1 | 4 10 1 2 | 15 21 | (-) 1119 | -0.022929 | | 4 2 1 2 | 2 2 3 1 | 6 35 | (-) 1334 | -0.021639 | | 3 2 2 2 | 5 2 1 1 | 11 35 | (-) 1339 | -0.022929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.199069 Printed all double excitations greater than 0.019275 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster RSTAR energy : -112.6316017530876081 Iter. 1: Coupled cluster CCSD energy : -112.6386546297766671 Iter. 2: Coupled cluster CCSD energy : -112.6434649948972719 Iter. 3: Coupled cluster CCSD energy : -112.6434145612807214 Iter. 4: Coupled cluster CCSD energy : -112.6434447751168904 Iter. 5: Coupled cluster CCSD energy : -112.6434505862848425 Iter. 6: Coupled cluster CCSD energy : -112.6434495671185232 Iter. 7: Coupled cluster CCSD energy : -112.6434497868082190 Iter. 8: Coupled cluster CCSD energy : -112.6434497980016829 Iter. 9: Coupled cluster CCSD energy : -112.6434497852758625 Iter. 10: Coupled cluster CCSD energy : -112.6434497803223280 CCSD energy converged to within 0.10D-07 is -112.643449780322 Final 2-norm of the CC vector function: 1.24913834D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.3847034167 Total RSTAR energy: -112.6316017531 Total CCSD energy: -112.6434497803 +--------------------------------------------+ ! 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: 1937 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 0.5746353718 15.6366238830 2 0.6503440072 17.6967606479 3 0.7682146543 20.9041841144 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.068814408510278 @@ 1 2 -111.993105773146823 @@ 1 3 -111.875235126001897 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1457 % Double Excitation Contribution : 4.8543 % ||T1||/||T2|| : 4.4272 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.967631 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.116946 | | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.058948 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.072318 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.058948 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.072318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.195085 Printed all double excitations greater than 0.044065 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8274 % Double Excitation Contribution : 4.1726 % ||T1||/||T2|| : 4.7923 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.674540 | | 3 3 | 1 1 | 39 | | -0.674540 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.053427 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.053427 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.065768 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.043616 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.065768 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.043616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.195783 Printed all double excitations greater than 0.040854 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4612 % Double Excitation Contribution : 4.5388 % ||T1||/||T2|| : 4.5861 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 12 | | -0.512277 | | 1 1 | 2 3 | 24 | | -0.383778 | | 2 2 | 1 1 | 34 | | 0.506154 | | 3 3 | 1 1 | 39 | | 0.506154 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | 0.054940 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.043174 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.062486 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.043174 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.062486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.195409 Printed all double excitations greater than 0.042609 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3831 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 0.5467976271 14.8791203166 2 0.5786238266 15.7451552583 3 0.6159587478 16.7610901433 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.096652153206065 @@ 1 2 -112.064825953734072 @@ 1 3 -112.027491032544518 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8439 % Double Excitation Contribution (+/-): 0.1892 % / 0.9668 % ||T1||/||T2|| : 9.2465 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.981199 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.043952 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.027850 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.035809 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.027850 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.035809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.198841 Printed all double excitations greater than 0.021504 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2333 % Double Excitation Contribution (+/-): 0.2478 % / 0.5189 % ||T1||/||T2|| : 11.3767 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.664250 | | 3 3 | 1 1 | 39 | | 0.664250 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | 0.029025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9398 Printed all single excitations greater than 0.199232 Printed all double excitations greater than 0.017512 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1897 % Double Excitation Contribution (+/-): 0.1446 % / 0.6657 % ||T1||/||T2|| : 11.0638 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | -0.677864 | | 3 3 | 1 1 | 39 | | 0.677864 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.037636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.199188 Printed all double excitations greater than 0.018004 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 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 0.4409384010 11.9985442434 2 0.6649913651 18.0953355308 3 0.7657134454 20.8361227563 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.202511379291181 @@ 2 2 -111.978458415266559 @@ 2 3 -111.877736334965462 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1870 % Double Excitation Contribution : 4.8130 % ||T1||/||T2|| : 4.4471 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.958960 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.044790 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.083211 | | 2 1 1 1 | 4 6 2 2 | 9 17 | 457 | -0.049295 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.092130 | | 1 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.049375 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.054208 | | 1 1 2 1 | 7 6 1 2 | 22 17 | 470 | 0.045136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.195128 Printed all double excitations greater than 0.043877 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5642 % Double Excitation Contribution : 5.4358 % ||T1||/||T2|| : 4.1709 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.944967 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.083674 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.115728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.194488 Printed all double excitations greater than 0.046630 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4971 % Double Excitation Contribution : 4.5029 % ||T1||/||T2|| : 4.6052 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.964067 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.148259 | | 2 1 1 1 | 3 8 2 2 | 8 19 | 512 | -0.045237 | | 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.053231 | | 1 1 2 1 | 9 7 1 2 | 24 18 | 500 | -0.048186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.195445 Printed all double excitations greater than 0.042440 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 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 0.3451023232 9.3907119090 2 0.6184350469 16.8284736703 3 0.7263507034 19.7650080622 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.298347457099922 @@ 2 2 -112.025014733416157 @@ 2 3 -111.917099076890878 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2645 % Double Excitation Contribution (+/-): 0.1096 % / 0.6259 % ||T1||/||T2|| : 11.6172 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.968312 | | 2 1 | 2 3 | 12 | | -0.206746 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.029965 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.028992 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.021616 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.019786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.199263 Printed all double excitations greater than 0.017152 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6578 % Double Excitation Contribution (+/-): 0.3010 % / 1.0412 % ||T1||/||T2|| : 8.5736 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.957279 | | 2 1 | 2 2 | 7 | | -0.229558 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | -0.023447 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.029287 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.043729 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.033399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.198653 Printed all double excitations greater than 0.023170 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0791 % Double Excitation Contribution (+/-): 0.1456 % / 0.7754 % ||T1||/||T2|| : 10.3723 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.204420 | | 2 1 | 2 3 | 12 | | 0.965384 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 8 2 2 | 8 19 | (-) 512 | 0.020140 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (+) 465 | 0.020548 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.043464 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.020386 | | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.021087 | | 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | 0.026575 | | 3 1 2 3 | 5 5 1 1 | 11 22 | (-) 1551 | 0.022856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.199077 Printed all double excitations greater than 0.019193 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 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 0.4409384010 11.9985442434 2 0.6649913651 18.0953355308 3 0.7657134454 20.8361227563 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.202511379291181 @@ 3 2 -111.978458415266559 @@ 3 3 -111.877736334965462 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1870 % Double Excitation Contribution : 4.8130 % ||T1||/||T2|| : 4.4471 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.958960 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.044790 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.083211 | | 3 1 1 1 | 4 6 2 2 | 9 17 | 457 | -0.049295 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.054208 | | 4 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.045136 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.092130 | | 1 1 3 1 | 5 6 1 2 | 22 17 | 470 | 0.049375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.195128 Printed all double excitations greater than 0.043877 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5642 % Double Excitation Contribution : 5.4358 % ||T1||/||T2|| : 4.1709 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.944967 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.115728 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.083674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.194488 Printed all double excitations greater than 0.046630 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4971 % Double Excitation Contribution : 4.5029 % ||T1||/||T2|| : 4.6052 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.964067 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.148259 | | 3 1 1 1 | 3 8 1 2 | 3 19 | 507 | -0.045237 | | 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.053231 | | 1 1 3 1 | 7 7 1 2 | 24 18 | 500 | -0.048186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.195445 Printed all double excitations greater than 0.042440 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 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 0.3451023232 9.3907119090 2 0.6184350469 16.8284736703 3 0.7263507034 19.7650080622 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.298347457099908 @@ 3 2 -112.025014733416157 @@ 3 3 -111.917099076890878 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2645 % Double Excitation Contribution (+/-): 0.1096 % / 0.6259 % ||T1||/||T2|| : 11.6172 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.968312 | | 3 1 | 2 3 | 12 | | -0.206746 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.029965 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.028992 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.021616 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.019786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.199263 Printed all double excitations greater than 0.017152 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6578 % Double Excitation Contribution (+/-): 0.3010 % / 1.0412 % ||T1||/||T2|| : 8.5736 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.957279 | | 3 1 | 2 2 | 7 | | -0.229558 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | -0.023447 | | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.033399 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.043729 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.029287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.198653 Printed all double excitations greater than 0.023170 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0791 % Double Excitation Contribution (+/-): 0.1456 % / 0.7754 % ||T1||/||T2|| : 10.3723 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.204420 | | 3 1 | 2 3 | 12 | | 0.965384 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 8 1 2 | 3 19 | (-) 507 | 0.020140 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.020386 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (+) 470 | 0.020548 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.043464 | | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.021087 | | 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | 0.026575 | | 2 2 3 1 | 4 3 1 3 | 15 13 | (-) 1411 | 0.022856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.199077 Printed all double excitations greater than 0.019193 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1488 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 0.6480768209 17.6350673707 2 0.6503433010 17.6967414309 3 0.9965157346 27.1165725255 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -111.995372959435059 @@ 4 2 -111.993106479358801 @@ 4 3 -111.646934045721309 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9077 % Double Excitation Contribution : 3.0923 % ||T1||/||T2|| : 5.5981 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.675815 | | 3 2 | 1 1 | 7 | | 0.675815 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.045335 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.045335 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.045335 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.045335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.196883 Printed all double excitations greater than 0.035170 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3296 % Double Excitation Contribution : 5.6704 % ||T1||/||T2|| : 4.0787 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.669248 | | 3 2 | 1 1 | 7 | | 0.669248 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.130510 | | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.057013 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.049005 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.049005 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.057013 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.194247 Printed all double excitations greater than 0.047625 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.1166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.9203 % Double Excitation Contribution : 95.0797 % ||T1||/||T2|| : 0.2275 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.094488 | | 3 2 | 1 1 | 7 | | 0.094488 | | 4 1 | 1 3 | 5 | | 0.167914 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 11 6 | 151 | -0.207537 | | 3 2 1 1 | 1 1 2 3 | 6 11 | 286 | -0.207536 | | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.836925 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.239171 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.239171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.044363 Printed all double excitations greater than 0.195018 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2960 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 0.6159580187 16.7610703032 2 0.6391505147 17.3921702235 3 0.9654481801 26.2711813647 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.027491761654417 @@ 4 2 -112.004299265622748 @@ 4 3 -111.678001600179456 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1897 % Double Excitation Contribution (+/-): 0.1446 % / 0.6657 % ||T1||/||T2|| : 11.0640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.677861 | | 3 2 | 1 1 | 7 | | 0.677861 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.021652 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.021652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.199188 Printed all double excitations greater than 0.018003 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3813 % Double Excitation Contribution (+/-): 0.1711 % / 1.4477 % ||T1||/||T2|| : 7.7959 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.680354 | | 3 2 | 1 1 | 7 | | 0.680354 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.069089 | | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.027615 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.027615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.198375 Printed all double excitations greater than 0.025446 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.2712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.6460 % Double Excitation Contribution (+/-): 5.7686 % / 88.5854 % ||T1||/||T2|| : 0.2446 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.153591 | | 2 3 | 2 1 | 13 | | 0.061756 | | 3 2 | 1 1 | 7 | | 0.153591 | | 3 2 | 2 1 | 8 | | -0.061756 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 11 6 | (-) 151 | 0.265925 | | 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | -0.208206 | | 3 2 1 1 | 1 1 2 3 | 6 11 | (-) 286 | 0.265924 | | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.769796 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.214799 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.214799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.047523 Printed all double excitations greater than 0.194272 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster RSTAR energy : -112.6434497803223280 Iter. 1: Coupled cluster CC3 energy : -112.6491021940650370 Iter. 2: Coupled cluster CC3 energy : -112.6491350155775564 Iter. 3: Coupled cluster CC3 energy : -112.6492991789325515 Iter. 4: Coupled cluster CC3 energy : -112.6493172186071945 Iter. 5: Coupled cluster CC3 energy : -112.6493152535504834 Iter. 6: Coupled cluster CC3 energy : -112.6493154520003941 Iter. 7: Coupled cluster CC3 energy : -112.6493154310152534 Iter. 8: Coupled cluster CC3 energy : -112.6493154313714484 CC3 energy converged to within 0.10D-07 is -112.649315431371 Final 2-norm of the CC vector function: 4.09216944D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.3847034167 Total RSTAR energy: -112.6434497803 Total CC3 energy: -112.6493154314 +--------------------------------------------+ ! 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: 1937 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= 0.768215 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5725247130 15.5791899359 2 0.6478371327 17.6285451223 3 0.7664782391 20.8569338529 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.076790718344597 @@ 1 2 -112.001478298711859 @@ 1 3 -111.882837192264347 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4127 % Double Excitation Contribution : 5.5873 % ||T1||/||T2|| : 4.1107 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.964069 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.123683 | | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.065262 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.077729 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.065262 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.077729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.194332 Printed all double excitations greater than 0.047275 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8745 % Double Excitation Contribution : 5.1255 % ||T1||/||T2|| : 4.3023 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.671239 | | 3 3 | 1 1 | 39 | | -0.671239 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.058385 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.058385 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.082025 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.050185 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.082025 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.050185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.194807 Printed all double excitations greater than 0.045279 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2516 % Double Excitation Contribution : 5.7484 % ||T1||/||T2|| : 4.0492 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 12 | | -0.478192 | | 1 1 | 2 3 | 24 | | -0.380180 | | 2 2 | 1 1 | 34 | | 0.518055 | | 3 3 | 1 1 | 39 | | 0.518055 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | 0.065452 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.059728 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.071940 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.059728 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.071940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.194167 Printed all double excitations greater than 0.047952 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= 0.766478 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.572527 15.579242 2 0.647839 17.628585 3 0.766477 20.856899 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -111.882838482710952 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4127 % Double Excitation Contribution : 5.5873 % ||T1||/||T2|| : 4.1107 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.964069 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.123683 | | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.065262 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.077729 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.065262 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.077729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.194332 Printed all double excitations greater than 0.047275 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8745 % Double Excitation Contribution : 5.1255 % ||T1||/||T2|| : 4.3023 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.671239 | | 3 3 | 1 1 | 39 | | -0.671239 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.058385 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.058385 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.082025 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.050185 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.082025 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.050185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.194807 Printed all double excitations greater than 0.045279 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2516 % Double Excitation Contribution : 5.7484 % ||T1||/||T2|| : 4.0492 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 12 | | -0.478192 | | 1 1 | 2 3 | 24 | | -0.380180 | | 2 2 | 1 1 | 34 | | 0.518056 | | 3 3 | 1 1 | 39 | | 0.518056 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | 0.065452 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.059727 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.071940 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.059727 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.071940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.194167 Printed all double excitations greater than 0.047952 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= 0.647839 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.572693 15.583765 2 0.648028 17.633732 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= 0.648028 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.572693 15.583760 2 0.648028 17.633728 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.001287821111433 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4395 % Double Excitation Contribution : 5.5605 % ||T1||/||T2|| : 4.1212 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.964204 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.123382 | | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.065068 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.077544 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.065068 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.077544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.194360 Printed all double excitations greater than 0.047161 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9222 % Double Excitation Contribution : 5.0778 % ||T1||/||T2|| : 4.3236 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.671410 | | 3 3 | 1 1 | 39 | | -0.671410 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.058164 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.058164 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.081190 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.049882 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.081190 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.049882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.194856 Printed all double excitations greater than 0.045068 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.572693 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.572791 15.586434 Converged root to diff. -0.000098 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.076524498726940 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4562 % Double Excitation Contribution : 5.5438 % ||T1||/||T2|| : 4.1277 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.964285 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.123220 | | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.064936 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.077432 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.064936 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.077432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.194377 Printed all double excitations greater than 0.047091 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3831 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= 0.615959 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5449882509 14.8298846843 2 0.5793185353 15.7640592453 3 0.6161542156 16.7664090922 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.104327180502679 @@ 1 2 -112.069996896023696 @@ 1 3 -112.033161215809784 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6726 % Double Excitation Contribution (+/-): 0.2114 % / 1.1161 % ||T1||/||T2|| : 8.6217 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.982827 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.046117 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.030938 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.038401 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.030938 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.038401 | | 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | 0.023938 | | 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | 0.023938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.198668 Printed all double excitations greater than 0.023043 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1507 % Double Excitation Contribution (+/-): 0.2912 % / 0.5581 % ||T1||/||T2|| : 10.8048 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.666410 | | 3 3 | 1 1 | 39 | | 0.666410 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | 0.032981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9430 Printed all single excitations greater than 0.199149 Printed all double excitations greater than 0.018432 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0871 % Double Excitation Contribution (+/-): 0.1605 % / 0.7524 % ||T1||/||T2|| : 10.4180 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | -0.677684 | | 3 3 | 1 1 | 39 | | 0.677684 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.042275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.199085 Printed all double excitations greater than 0.019110 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= 0.616154 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.544988 14.829882 2 0.579319 15.764062 3 0.616154 16.766411 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.033161149497261 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6726 % Double Excitation Contribution (+/-): 0.2114 % / 1.1161 % ||T1||/||T2|| : 8.6217 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.982827 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.046117 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.030938 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.038401 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.030938 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.038401 | | 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | 0.023938 | | 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | 0.023938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.198668 Printed all double excitations greater than 0.023043 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1507 % Double Excitation Contribution (+/-): 0.2912 % / 0.5581 % ||T1||/||T2|| : 10.8048 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.666411 | | 3 3 | 1 1 | 39 | | 0.666411 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | 0.032981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9430 Printed all single excitations greater than 0.199149 Printed all double excitations greater than 0.018432 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0871 % Double Excitation Contribution (+/-): 0.1605 % / 0.7524 % ||T1||/||T2|| : 10.4180 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | -0.677684 | | 3 3 | 1 1 | 39 | | 0.677684 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.042275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.199085 Printed all double excitations greater than 0.019110 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= 0.579319 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.545033 14.831099 2 0.579326 15.764258 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 -112.069989585417517 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6741 % Double Excitation Contribution (+/-): 0.2112 % / 1.1147 % ||T1||/||T2|| : 8.6267 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.982809 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.046092 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.030921 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.038378 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.030921 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.038378 | | 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | 0.023912 | | 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | 0.023912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.198670 Printed all double excitations greater than 0.023030 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1515 % Double Excitation Contribution (+/-): 0.2907 % / 0.5577 % ||T1||/||T2|| : 10.8103 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.666395 | | 3 3 | 1 1 | 39 | | 0.666395 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | 0.032943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9430 Printed all single excitations greater than 0.199150 Printed all double excitations greater than 0.018422 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.545033 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.545049 14.831540 Converged root to diff. -0.000016 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.104266333413747 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6741 % Double Excitation Contribution (+/-): 0.2112 % / 1.1147 % ||T1||/||T2|| : 8.6267 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.982809 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.046092 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.030921 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.038378 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.030921 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.038378 | | 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | 0.023912 | | 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | 0.023912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.198670 Printed all double excitations greater than 0.023030 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 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= 0.765713 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4389524728 11.9445043873 2 0.6651582034 18.0998754331 3 0.7630471994 20.7635705132 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.210362958572190 @@ 2 2 -111.984157227972275 @@ 2 3 -111.886268231972537 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5128 % Double Excitation Contribution : 5.4872 % ||T1||/||T2|| : 4.1502 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.956101 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.051790 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.086957 | | 2 1 1 1 | 4 6 2 2 | 9 17 | 457 | -0.050760 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.101785 | | 1 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.053524 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.060389 | | 1 1 2 1 | 7 6 1 2 | 22 17 | 470 | 0.049235 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | -0.047129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.194435 Printed all double excitations greater than 0.046850 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0083 % Double Excitation Contribution : 6.9917 % ||T1||/||T2|| : 3.6473 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.936966 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.102336 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.137640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9525 Printed all single excitations greater than 0.192882 Printed all double excitations greater than 0.052884 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7658 % Double Excitation Contribution : 5.2342 % ||T1||/||T2|| : 4.2550 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.961162 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.162308 | | 2 1 1 1 | 3 8 2 2 | 8 19 | 512 | -0.050663 | | 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.056891 | | 1 1 2 1 | 9 7 1 2 | 24 18 | 500 | -0.049217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.194695 Printed all double excitations greater than 0.045757 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= 0.763047 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.438956 11.944604 2 0.665156 18.099812 3 0.763051 20.763668 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -111.886264632710777 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5128 % Double Excitation Contribution : 5.4872 % ||T1||/||T2|| : 4.1502 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.956101 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.051789 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.086957 | | 2 1 1 1 | 4 6 2 2 | 9 17 | 457 | -0.050760 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.101785 | | 1 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.053524 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.060389 | | 1 1 2 1 | 7 6 1 2 | 22 17 | 470 | 0.049235 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | -0.047129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.194435 Printed all double excitations greater than 0.046850 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0083 % Double Excitation Contribution : 6.9917 % ||T1||/||T2|| : 3.6473 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.936965 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.102336 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.137640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9525 Printed all single excitations greater than 0.192882 Printed all double excitations greater than 0.052884 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7658 % Double Excitation Contribution : 5.2342 % ||T1||/||T2|| : 4.2550 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.961162 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.162307 | | 2 1 1 1 | 3 8 2 2 | 8 19 | 512 | -0.050663 | | 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.056891 | | 1 1 2 1 | 9 7 1 2 | 24 18 | 500 | -0.049217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.194695 Printed all double excitations greater than 0.045757 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= 0.665156 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.439098 11.948464 2 0.665144 18.099487 Converged root to diff. 0.000012 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -111.984171511940374 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5316 % Double Excitation Contribution : 5.4684 % ||T1||/||T2|| : 4.1577 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.956181 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.051504 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.086838 | | 2 1 1 1 | 4 6 2 2 | 9 17 | 457 | -0.050728 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.101562 | | 1 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.053429 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.060241 | | 1 1 2 1 | 7 6 1 2 | 22 17 | 470 | 0.049129 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | -0.047009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.194455 Printed all double excitations greater than 0.046769 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0664 % Double Excitation Contribution : 6.9336 % ||T1||/||T2|| : 3.6637 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.937251 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.101598 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.136826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9526 Printed all single excitations greater than 0.192942 Printed all double excitations greater than 0.052664 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.439098 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.439395 11.956549 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.439395 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.439395 11.956540 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.209920670023493 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5716 % Double Excitation Contribution : 5.4284 % ||T1||/||T2|| : 4.1739 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.956356 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.050964 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.086627 | | 2 1 1 1 | 4 6 2 2 | 9 17 | 457 | -0.050668 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.101045 | | 1 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.053219 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.059925 | | 1 1 2 1 | 7 6 1 2 | 22 17 | 470 | 0.048915 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | -0.046704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.194496 Printed all double excitations greater than 0.046598 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 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= 0.726351 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3436673016 9.3516629853 2 0.6196512030 16.8615669613 3 0.7239588298 19.6999218705 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.305648129730642 @@ 2 2 -112.029664228360332 @@ 2 3 -111.925356601547961 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1743 % Double Excitation Contribution (+/-): 0.1212 % / 0.7045 % ||T1||/||T2|| : 10.9592 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.968211 | | 2 1 | 2 3 | 12 | | -0.205549 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.031276 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.032415 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.023574 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.022335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.199173 Printed all double excitations greater than 0.018174 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3058 % Double Excitation Contribution (+/-): 0.3842 % / 1.3100 % ||T1||/||T2|| : 7.6174 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.954999 | | 2 1 | 2 2 | 7 | | -0.229921 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | -0.027590 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.036199 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.052891 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.039990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198299 Printed all double excitations greater than 0.026032 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9466 % Double Excitation Contribution (+/-): 0.1698 % / 0.8836 % ||T1||/||T2|| : 9.6916 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.204800 | | 2 1 | 2 3 | 12 | | 0.964993 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 8 2 2 | 8 19 | (-) 512 | 0.022311 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (+) 465 | 0.022084 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.047348 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.021876 | | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.022979 | | 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | 0.027139 | | 3 1 2 3 | 5 5 1 1 | 11 22 | (-) 1551 | 0.025252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.198944 Printed all double excitations greater than 0.020527 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= 0.723959 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.343670 9.351726 2 0.619644 16.861383 3 0.723961 19.699979 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -111.925354495860134 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1743 % Double Excitation Contribution (+/-): 0.1212 % / 0.7045 % ||T1||/||T2|| : 10.9592 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.968211 | | 2 1 | 2 3 | 12 | | -0.205549 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.031276 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.032415 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.023574 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.022335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.199173 Printed all double excitations greater than 0.018174 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3058 % Double Excitation Contribution (+/-): 0.3842 % / 1.3100 % ||T1||/||T2|| : 7.6174 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.954999 | | 2 1 | 2 2 | 7 | | -0.229921 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | -0.027590 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.036199 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.052891 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.039990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198299 Printed all double excitations greater than 0.026032 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9466 % Double Excitation Contribution (+/-): 0.1698 % / 0.8836 % ||T1||/||T2|| : 9.6916 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.204798 | | 2 1 | 2 3 | 12 | | 0.964994 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 8 2 2 | 8 19 | (-) 512 | 0.022311 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (+) 465 | 0.022084 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.047348 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.021876 | | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.022979 | | 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | 0.027139 | | 3 1 2 3 | 5 5 1 1 | 11 22 | (-) 1551 | 0.025252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.198944 Printed all double excitations greater than 0.020527 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= 0.619644 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.343808 9.355482 2 0.619598 16.860126 Converged root to diff. 0.000046 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.029717201030351 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1763 % Double Excitation Contribution (+/-): 0.1209 % / 0.7028 % ||T1||/||T2|| : 10.9728 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.968220 | | 2 1 | 2 3 | 12 | | -0.205550 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.031241 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.032354 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.023533 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.022301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.199175 Printed all double excitations greater than 0.018152 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3196 % Double Excitation Contribution (+/-): 0.3808 % / 1.2996 % ||T1||/||T2|| : 7.6492 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.955091 | | 2 1 | 2 2 | 7 | | -0.229875 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | -0.027421 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.035903 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.052535 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.039716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198312 Printed all double excitations greater than 0.025926 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.343808 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.344131 9.364269 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.344131 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.344130 9.364263 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 -112.305185098004898 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1824 % Double Excitation Contribution (+/-): 0.1203 % / 0.6973 % ||T1||/||T2|| : 11.0139 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.968230 | | 2 1 | 2 3 | 12 | | -0.205620 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.031138 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.032140 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.023409 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.022130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.199181 Printed all double excitations greater than 0.018085 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 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= 0.765713 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4389524728 11.9445043873 2 0.6651582034 18.0998754331 3 0.7630471994 20.7635705132 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.210362958572190 @@ 3 2 -111.984157227972275 @@ 3 3 -111.886268231972537 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5128 % Double Excitation Contribution : 5.4872 % ||T1||/||T2|| : 4.1502 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.956101 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.051790 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.086957 | | 3 1 1 1 | 4 6 2 2 | 9 17 | 457 | -0.050760 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.060389 | | 4 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.049235 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.101785 | | 1 1 3 1 | 5 6 1 2 | 22 17 | 470 | 0.053524 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.047129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.194435 Printed all double excitations greater than 0.046850 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0083 % Double Excitation Contribution : 6.9917 % ||T1||/||T2|| : 3.6473 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.936966 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.137640 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.102336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9525 Printed all single excitations greater than 0.192882 Printed all double excitations greater than 0.052884 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7658 % Double Excitation Contribution : 5.2342 % ||T1||/||T2|| : 4.2550 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.961162 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.162308 | | 3 1 1 1 | 3 8 1 2 | 3 19 | 507 | -0.050663 | | 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.056891 | | 1 1 3 1 | 7 7 1 2 | 24 18 | 500 | -0.049217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.194695 Printed all double excitations greater than 0.045757 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= 0.763047 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.438956 11.944604 2 0.665156 18.099812 3 0.763051 20.763668 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -111.886264632710777 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5128 % Double Excitation Contribution : 5.4872 % ||T1||/||T2|| : 4.1502 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.956101 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.051789 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.086957 | | 3 1 1 1 | 4 6 2 2 | 9 17 | 457 | -0.050760 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.060389 | | 4 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.049235 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.101785 | | 1 1 3 1 | 5 6 1 2 | 22 17 | 470 | 0.053524 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.047129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.194435 Printed all double excitations greater than 0.046850 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0083 % Double Excitation Contribution : 6.9917 % ||T1||/||T2|| : 3.6473 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.936965 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.137640 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.102336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9525 Printed all single excitations greater than 0.192882 Printed all double excitations greater than 0.052884 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7658 % Double Excitation Contribution : 5.2342 % ||T1||/||T2|| : 4.2550 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.961162 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.162307 | | 3 1 1 1 | 3 8 1 2 | 3 19 | 507 | -0.050663 | | 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.056891 | | 1 1 3 1 | 7 7 1 2 | 24 18 | 500 | -0.049217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.194695 Printed all double excitations greater than 0.045757 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= 0.665156 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.439098 11.948464 2 0.665144 18.099487 Converged root to diff. 0.000012 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -111.984171511940374 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5316 % Double Excitation Contribution : 5.4684 % ||T1||/||T2|| : 4.1577 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.956181 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.051504 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.086838 | | 3 1 1 1 | 4 6 2 2 | 9 17 | 457 | -0.050728 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.060241 | | 4 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.049129 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.101562 | | 1 1 3 1 | 5 6 1 2 | 22 17 | 470 | 0.053429 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.047009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.194455 Printed all double excitations greater than 0.046769 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0664 % Double Excitation Contribution : 6.9336 % ||T1||/||T2|| : 3.6637 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.937251 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.136826 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.101598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9526 Printed all single excitations greater than 0.192942 Printed all double excitations greater than 0.052664 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.439098 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.439395 11.956549 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.439395 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.439395 11.956540 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.209920670023493 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5716 % Double Excitation Contribution : 5.4284 % ||T1||/||T2|| : 4.1739 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.956356 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.050964 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.086627 | | 3 1 1 1 | 4 6 2 2 | 9 17 | 457 | -0.050668 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.059925 | | 4 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.048915 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.101045 | | 1 1 3 1 | 5 6 1 2 | 22 17 | 470 | 0.053219 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.046704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.194496 Printed all double excitations greater than 0.046598 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 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= 0.726351 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3436673016 9.3516629853 2 0.6196512030 16.8615669613 3 0.7239588298 19.6999218705 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.305648129730628 @@ 3 2 -112.029664228360332 @@ 3 3 -111.925356601547961 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1743 % Double Excitation Contribution (+/-): 0.1212 % / 0.7045 % ||T1||/||T2|| : 10.9592 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.968211 | | 3 1 | 2 3 | 12 | | -0.205549 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.031276 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.032415 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.023574 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.022335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.199173 Printed all double excitations greater than 0.018174 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3058 % Double Excitation Contribution (+/-): 0.3842 % / 1.3100 % ||T1||/||T2|| : 7.6174 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.954999 | | 3 1 | 2 2 | 7 | | -0.229921 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | -0.027590 | | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.039990 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.052891 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.036199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198299 Printed all double excitations greater than 0.026032 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9466 % Double Excitation Contribution (+/-): 0.1698 % / 0.8836 % ||T1||/||T2|| : 9.6916 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.204800 | | 3 1 | 2 3 | 12 | | 0.964993 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 8 1 2 | 3 19 | (-) 507 | 0.022311 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.021876 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (+) 470 | 0.022084 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.047348 | | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.022979 | | 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | 0.027139 | | 2 2 3 1 | 4 3 1 3 | 15 13 | (-) 1411 | 0.025252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.198944 Printed all double excitations greater than 0.020527 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= 0.723959 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.343670 9.351726 2 0.619644 16.861383 3 0.723961 19.699979 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -111.925354495860134 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1743 % Double Excitation Contribution (+/-): 0.1212 % / 0.7045 % ||T1||/||T2|| : 10.9592 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.968211 | | 3 1 | 2 3 | 12 | | -0.205549 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.031276 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.032415 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.023574 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.022335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.199173 Printed all double excitations greater than 0.018174 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3058 % Double Excitation Contribution (+/-): 0.3842 % / 1.3100 % ||T1||/||T2|| : 7.6174 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.954999 | | 3 1 | 2 2 | 7 | | -0.229921 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | -0.027590 | | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.039990 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.052891 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.036199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198299 Printed all double excitations greater than 0.026032 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9466 % Double Excitation Contribution (+/-): 0.1698 % / 0.8836 % ||T1||/||T2|| : 9.6916 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.204798 | | 3 1 | 2 3 | 12 | | 0.964994 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 8 1 2 | 3 19 | (-) 507 | 0.022311 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.021876 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (+) 470 | 0.022084 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.047348 | | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.022979 | | 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | 0.027139 | | 2 2 3 1 | 4 3 1 3 | 15 13 | (-) 1411 | 0.025252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.198944 Printed all double excitations greater than 0.020527 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= 0.619644 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.343808 9.355482 2 0.619598 16.860126 Converged root to diff. 0.000046 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.029717201030351 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1763 % Double Excitation Contribution (+/-): 0.1209 % / 0.7028 % ||T1||/||T2|| : 10.9728 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.968220 | | 3 1 | 2 3 | 12 | | -0.205550 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.031241 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.032354 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.023533 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.022301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.199175 Printed all double excitations greater than 0.018152 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3196 % Double Excitation Contribution (+/-): 0.3808 % / 1.2996 % ||T1||/||T2|| : 7.6492 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.955091 | | 3 1 | 2 2 | 7 | | -0.229875 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | -0.027421 | | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.039716 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.052535 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.035903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198312 Printed all double excitations greater than 0.025926 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.343808 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.344131 9.364269 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.344131 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.344130 9.364263 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 -112.305185098004884 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1824 % Double Excitation Contribution (+/-): 0.1203 % / 0.6973 % ||T1||/||T2|| : 11.0139 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.968230 | | 3 1 | 2 3 | 12 | | -0.205620 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.031138 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.032140 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.023409 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.022130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.199181 Printed all double excitations greater than 0.018085 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1488 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= 0.996516 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6471503082 17.6098556791 2 0.6474170551 17.6171142315 3 0.9174093840 24.9639792269 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.002165123131419 @@ 4 2 -112.001898376231196 @@ 4 3 -111.731906047334405 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4325 % Double Excitation Contribution : 3.5675 % ||T1||/||T2|| : 5.1991 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.674217 | | 3 2 | 1 1 | 7 | | 0.674217 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.051615 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.051615 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.051615 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.051615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.196400 Printed all double excitations greater than 0.037776 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6643 % Double Excitation Contribution : 7.3357 % ||T1||/||T2|| : 3.5542 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.663374 | | 3 2 | 1 1 | 7 | | 0.663374 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.165925 | | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.063060 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.063060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.192525 Printed all double excitations greater than 0.054169 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.9640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.6030 % Double Excitation Contribution : 95.3970 % ||T1||/||T2|| : 0.2197 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.115120 | | 3 2 | 1 1 | 7 | | 0.115120 | | 4 1 | 1 3 | 5 | | 0.131440 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 11 6 | 151 | -0.233367 | | 3 2 1 1 | 1 1 2 3 | 6 11 | 286 | -0.233367 | | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.839936 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.212028 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.212028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.042909 Printed all double excitations greater than 0.195343 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= 0.917409 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.647202 17.611271 2 0.647572 17.621341 3 0.919516 25.021304 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= 0.919516 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.647201 17.611243 2 0.647569 17.621245 3 0.919461 25.019817 Converged root to diff. 0.000055 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -111.729854035516666 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4463 % Double Excitation Contribution : 3.5537 % ||T1||/||T2|| : 5.2096 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.674273 | | 3 2 | 1 1 | 7 | | 0.674273 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.051420 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.051420 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.051420 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.051420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.196414 Printed all double excitations greater than 0.037703 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7268 % Double Excitation Contribution : 7.2732 % ||T1||/||T2|| : 3.5706 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.663597 | | 3 2 | 1 1 | 7 | | 0.663597 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.164612 | | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.062854 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.062854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.192590 Printed all double excitations greater than 0.053938 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.0198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.5623 % Double Excitation Contribution : 95.4377 % ||T1||/||T2|| : 0.2186 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.113858 | | 3 2 | 1 1 | 7 | | 0.113858 | | 4 1 | 1 3 | 5 | | 0.132197 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 11 6 | 151 | -0.233520 | | 3 2 1 1 | 1 1 2 3 | 6 11 | 286 | -0.233520 | | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.839532 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.212940 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.212940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.042719 Printed all double excitations greater than 0.195384 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= 0.647569 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.647373 17.615927 2 0.648027 17.633717 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= 0.648027 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.647373 17.615921 2 0.648027 17.633700 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.001288854410461 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4888 % Double Excitation Contribution : 3.5112 % ||T1||/||T2|| : 5.2421 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.674427 | | 3 2 | 1 1 | 7 | | 0.674427 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.050839 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.050839 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.050839 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.050839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.196457 Printed all double excitations greater than 0.037477 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9129 % Double Excitation Contribution : 7.0871 % ||T1||/||T2|| : 3.6208 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.664266 | | 3 2 | 1 1 | 7 | | 0.664266 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.160648 | | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.062245 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.062245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.192783 Printed all double excitations greater than 0.053243 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.647373 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.647373 17.615929 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 -112.001941937576873 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4888 % Double Excitation Contribution : 3.5112 % ||T1||/||T2|| : 5.2421 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.674427 | | 3 2 | 1 1 | 7 | | 0.674427 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.050839 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.050839 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.050839 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.050839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.196457 Printed all double excitations greater than 0.037477 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2960 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= 0.965448 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6160395273 16.7632882645 2 0.6359796518 17.3058866541 3 0.8836711830 24.0459160751 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.033275904121183 @@ 4 2 -112.013335779599004 @@ 4 3 -111.765644248398914 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0735 % Double Excitation Contribution (+/-): 0.1625 % / 0.7640 % ||T1||/||T2|| : 10.3409 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.677644 | | 3 2 | 1 1 | 7 | | 0.677644 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.024619 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.024619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.199071 Printed all double excitations greater than 0.019251 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8389 % Double Excitation Contribution (+/-): 0.1971 % / 1.9640 % ||T1||/||T2|| : 6.7285 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.678596 | | 3 2 | 1 1 | 7 | | 0.678596 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.090268 | | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.030982 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.030982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.197827 Printed all double excitations greater than 0.029401 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.4963 % Double Excitation Contribution (+/-): 6.4592 % / 84.0445 % ||T1||/||T2|| : 0.3239 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.205778 | | 2 3 | 2 1 | 13 | | 0.064906 | | 3 2 | 1 1 | 7 | | 0.205778 | | 3 2 | 2 1 | 8 | | -0.064906 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 11 6 | (-) 151 | 0.289173 | | 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | -0.222988 | | 3 2 1 1 | 1 1 2 3 | 6 11 | (-) 286 | 0.289173 | | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.739358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9256 Printed all single excitations greater than 0.061632 Printed all double excitations greater than 0.190267 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= 0.883671 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.616068 16.764050 2 0.636147 17.310446 3 0.885827 24.104574 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= 0.885827 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.616068 16.764075 2 0.636145 17.310398 3 0.885772 24.103073 Converged root to diff. 0.000055 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -111.763543777087591 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0766 % Double Excitation Contribution (+/-): 0.1620 % / 0.7615 % ||T1||/||T2|| : 10.3581 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.677662 | | 3 2 | 1 1 | 7 | | 0.677662 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.024543 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.024543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.199074 Printed all double excitations greater than 0.019219 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8597 % Double Excitation Contribution (+/-): 0.1962 % / 1.9441 % ||T1||/||T2|| : 6.7618 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.678664 | | 3 2 | 1 1 | 7 | | 0.678664 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.089485 | | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.030854 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.030854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.197848 Printed all double excitations greater than 0.029260 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.2847 % Double Excitation Contribution (+/-): 6.4724 % / 84.2429 % ||T1||/||T2|| : 0.3199 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.203408 | | 2 3 | 2 1 | 13 | | 0.064329 | | 3 2 | 1 1 | 7 | | 0.203408 | | 3 2 | 2 1 | 8 | | -0.064329 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 11 6 | (-) 151 | 0.289468 | | 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | -0.223180 | | 3 2 1 1 | 1 1 2 3 | 6 11 | (-) 286 | 0.289468 | | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.739759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9250 Printed all single excitations greater than 0.060942 Printed all double excitations greater than 0.190489 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= 0.636145 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.616144 16.766121 2 0.636595 17.322642 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= 0.636595 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.616144 16.766125 2 0.636595 17.322640 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.012720113561016 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0862 % Double Excitation Contribution (+/-): 0.1607 % / 0.7531 % ||T1||/||T2|| : 10.4134 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.677693 | | 3 2 | 1 1 | 7 | | 0.677693 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.024271 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.024271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.199084 Printed all double excitations greater than 0.019118 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3226 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9169 % Double Excitation Contribution (+/-): 0.1942 % / 1.8889 % ||T1||/||T2|| : 6.8560 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.678853 | | 3 2 | 1 1 | 7 | | 0.678853 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.087272 | | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.030538 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.030538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.197906 Printed all double excitations greater than 0.028866 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.616144 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.616155 16.766423 Converged root to diff. -0.000011 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.033160702487066 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0869 % Double Excitation Contribution (+/-): 0.1605 % / 0.7525 % ||T1||/||T2|| : 10.4173 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.677694 | | 3 2 | 1 1 | 7 | | 0.677694 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.024257 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.024257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.199085 Printed all double excitations greater than 0.019111 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -112.3847034167 Total MP2 energy: -112.6299478996 Total CC2 energy: -112.6316017531 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5793481 | 15.76486 | 127152.200 | 97.09 | | ^1A1 | 2 | 0.6603736 | 17.96968 | 144935.241 | 97.92 | | ^1A1 | 3 | 0.7708536 | 20.97599 | 169182.805 | 97.10 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5496062 | 14.95555 | 120624.621 | 99.25 | | ^3A1 | 2 | 0.5848174 | 15.91369 | 128352.583 | 99.41 | | ^3A1 | 3 | 0.6201444 | 16.87499 | 136105.953 | 99.37 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4460237 | 12.13692 | 97890.896 | 97.24 | | ^1B1 | 2 | 0.6647017 | 18.08745 | 145885.166 | 95.83 | | ^1B1 | 3 | 0.7720929 | 21.00972 | 169454.793 | 98.05 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3449362 | 9.38619 | 75704.748 | 99.52 | | ^3B1 | 2 | 0.6178566 | 16.81273 | 135603.838 | 98.78 | | ^3B1 | 3 | 0.7310355 | 19.89249 | 160443.740 | 99.58 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4460237 | 12.13692 | 97890.896 | 97.24 | | ^1B2 | 2 | 0.6647017 | 18.08745 | 145885.166 | 95.83 | | ^1B2 | 3 | 0.7720929 | 21.00972 | 169454.793 | 98.05 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3449362 | 9.38619 | 75704.748 | 99.52 | | ^3B2 | 2 | 0.6178566 | 16.81273 | 135603.838 | 98.78 | | ^3B2 | 3 | 0.7310355 | 19.89249 | 160443.740 | 99.58 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6518397 | 17.73746 | 143062.284 | 97.82 | | ^1A2 | 2 | 0.6603738 | 17.96969 | 144935.304 | 97.37 | | ^1A2 | 3 | 1.0258573 | 27.91500 | 225149.644 | 96.66 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.6201429 | 16.87495 | 136105.635 | 99.37 | | ^3A2 | 2 | 0.6499304 | 17.68551 | 142643.234 | 99.20 | | ^3A2 | 3 | 1.0081682 | 27.43365 | 221267.343 | 99.07 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.0522536951 2 ^1A1 -111.9712281982 3 ^1A1 -111.8607481665 1 ^3A1 -112.0819955357 2 ^3A1 -112.0467843477 3 ^3A1 -112.0114573973 1 ^1B1 -112.1855780072 2 ^1B1 -111.9669000236 3 ^1B1 -111.8595088997 1 ^3B1 -112.2866655386 2 ^3B1 -112.0137451986 3 ^3B1 -111.9005662780 1 ^1B2 -112.1855780072 2 ^1B2 -111.9669000236 3 ^1B2 -111.8595088997 1 ^3B2 -112.2866655386 2 ^3B2 -112.0137451986 3 ^3B2 -111.9005662780 1 ^1A2 -111.9797620170 2 ^1A2 -111.9712279117 3 ^1A2 -111.6057444814 1 ^3A2 -112.0114588440 2 ^3A2 -111.9816713521 3 ^3A2 -111.6234335482 Total SCF energy: -112.3847034167 Total RSTAR energy: -112.6316017531 Total CCSD energy: -112.6434497803 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5746354 | 15.63662 | 126117.885 | 95.15 | | ^1A1 | 2 | 0.6503440 | 17.69676 | 142734.010 | 95.83 | | ^1A1 | 3 | 0.7682147 | 20.90418 | 168603.627 | 95.46 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5467976 | 14.87912 | 120008.207 | 98.84 | | ^3A1 | 2 | 0.5786238 | 15.74516 | 126993.250 | 99.23 | | ^3A1 | 3 | 0.6159587 | 16.76109 | 135187.318 | 99.19 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4409384 | 11.99854 | 96774.792 | 95.19 | | ^1B1 | 2 | 0.6649914 | 18.09534 | 145948.733 | 94.56 | | ^1B1 | 3 | 0.7657134 | 20.83612 | 168054.675 | 95.50 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3451023 | 9.39071 | 75741.204 | 99.26 | | ^3B1 | 2 | 0.6184350 | 16.82847 | 135730.803 | 98.66 | | ^3B1 | 3 | 0.7263507 | 19.76501 | 159415.551 | 99.08 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4409384 | 11.99854 | 96774.792 | 95.19 | | ^1B2 | 2 | 0.6649914 | 18.09534 | 145948.733 | 94.56 | | ^1B2 | 3 | 0.7657134 | 20.83612 | 168054.675 | 95.50 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3451023 | 9.39071 | 75741.204 | 99.26 | | ^3B2 | 2 | 0.6184350 | 16.82847 | 135730.803 | 98.66 | | ^3B2 | 3 | 0.7263507 | 19.76501 | 159415.551 | 99.08 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6480768 | 17.63507 | 142236.420 | 96.91 | | ^1A2 | 2 | 0.6503433 | 17.69674 | 142733.855 | 94.33 | | ^1A2 | 3 | 0.9965157 | 27.11657 | 218709.921 | 4.92 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.6159580 | 16.76107 | 135187.158 | 99.19 | | ^3A2 | 2 | 0.6391505 | 17.39217 | 140277.322 | 98.38 | | ^3A2 | 3 | 0.9654482 | 26.27118 | 211891.381 | 5.65 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.0688144085 2 ^1A1 -111.9931057731 3 ^1A1 -111.8752351260 1 ^3A1 -112.0966521532 2 ^3A1 -112.0648259537 3 ^3A1 -112.0274910325 1 ^1B1 -112.2025113793 2 ^1B1 -111.9784584153 3 ^1B1 -111.8777363350 1 ^3B1 -112.2983474571 2 ^3B1 -112.0250147334 3 ^3B1 -111.9170990769 1 ^1B2 -112.2025113793 2 ^1B2 -111.9784584153 3 ^1B2 -111.8777363350 1 ^3B2 -112.2983474571 2 ^3B2 -112.0250147334 3 ^3B2 -111.9170990769 1 ^1A2 -111.9953729594 2 ^1A2 -111.9931064794 3 ^1A2 -111.6469340457 1 ^3A2 -112.0274917617 2 ^3A2 -112.0042992656 3 ^3A2 -111.6780016002 Total SCF energy: -112.3847034167 Total RSTAR energy: -112.6434497803 Total CC3 energy: -112.6493154314 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5727909 | 15.58643 | 125713.078 | 94.46 | | ^1A1 | 2 | 0.6480276 | 17.63373 | 142225.620 | 94.92 | | ^1A1 | 3 | 0.7664769 | 20.85690 | 168222.244 | 94.25 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5450491 | 14.83154 | 119624.449 | 98.67 | | ^3A1 | 2 | 0.5793258 | 15.76426 | 127147.325 | 99.15 | | ^3A1 | 3 | 0.6161543 | 16.76641 | 135230.233 | 99.09 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4393948 | 11.95654 | 96436.002 | 94.57 | | ^1B1 | 2 | 0.6651439 | 18.09949 | 145982.215 | 93.07 | | ^1B1 | 3 | 0.7630508 | 20.76367 | 167470.291 | 94.77 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3441303 | 9.36426 | 75527.877 | 99.18 | | ^3B1 | 2 | 0.6195982 | 16.86013 | 135986.092 | 98.32 | | ^3B1 | 3 | 0.7239609 | 19.69998 | 158891.058 | 98.95 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4393948 | 11.95654 | 96436.002 | 94.57 | | ^1B2 | 2 | 0.6651439 | 18.09949 | 145982.215 | 93.07 | | ^1B2 | 3 | 0.7630508 | 20.76367 | 167470.291 | 94.77 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3441303 | 9.36426 | 75527.877 | 99.18 | | ^3B2 | 2 | 0.6195982 | 16.86013 | 135986.092 | 98.32 | | ^3B2 | 3 | 0.7239609 | 19.69998 | 158891.058 | 98.95 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6473735 | 17.61593 | 142082.058 | 96.49 | | ^1A2 | 2 | 0.6480266 | 17.63370 | 142225.393 | 92.91 | | ^1A2 | 3 | 0.9194614 | 25.01982 | 201798.449 | 4.56 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.6161547 | 16.76642 | 135230.331 | 99.09 | | ^3A2 | 2 | 0.6365953 | 17.32264 | 139716.521 | 97.92 | | ^3A2 | 3 | 0.8857717 | 24.10307 | 194404.406 | 9.28 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.0765244987 2 ^1A1 -112.0012878211 3 ^1A1 -111.8828384827 1 ^3A1 -112.1042663334 2 ^3A1 -112.0699895854 3 ^3A1 -112.0331611495 1 ^1B1 -112.2099206700 2 ^1B1 -111.9841715119 3 ^1B1 -111.8862646327 1 ^3B1 -112.3051850980 2 ^3B1 -112.0297172010 3 ^3B1 -111.9253544959 1 ^1B2 -112.2099206700 2 ^1B2 -111.9841715119 3 ^1B2 -111.8862646327 1 ^3B2 -112.3051850980 2 ^3B2 -112.0297172010 3 ^3B2 -111.9253544959 1 ^1A2 -112.0019419376 2 ^1A2 -112.0012888544 3 ^1A2 -111.7298540355 1 ^3A2 -112.0331607025 2 ^3A2 -112.0127201136 3 ^3A2 -111.7635437771 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 673.496 103.044 Date and time (Linux) : Wed Oct 9 14:41:04 2019 Host name : nazare087.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 11 minutes 14 seconds Total wall time used in DALTON: 1 minute 43 seconds Date and time (Linux) : Wed Oct 9 14:41:04 2019 Host name : nazare087.cluster