************************************************************************ *************** 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) : Sun Jan 26 08:40:51 2020 Host name : nazare088.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/CO/QZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .MAX IT 100 *CCEXCI .NCCEXCI 1 1 1 1 1 1 1 1 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=6.0 Atoms=1 C 0.0000000 0.0000000000 0.000 Charge=8.0 Atoms=1 O 0.00000000 0.0000000000 3.300 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 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-pVQZ" 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-pVQZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 8 : 0.00000000 0.00000000 1.41454261 Isotope 1 6 : 0.00000000 0.00000000 -1.88545739 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-pVQZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- C 1 6.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] O 1 8.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] ---------------------------------------------------------------------- total: 2 14.0000 166 140 ---------------------------------------------------------------------- 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 -1.8854573947 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.4145426053 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 : 1.746285 0.000000 Max interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: O C 1.746285 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 20.908081 0.000000 1.000000 0.000000 IC 20.908081 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 24171.47 MHz ( 0.806273 cm-1) @ Nuclear repulsion energy : 14.545454545455 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 60 32 32 16 Symmetry A1 ( 1) 1 C s 1 2 C s 2 3 C s 3 4 C s 4 5 C s 5 6 C pz 8 7 C pz 11 8 C pz 14 9 C pz 17 10 C dxx 18 11 C dyy 21 12 C dzz 23 13 C dxx 24 14 C dyy 27 15 C dzz 29 16 C dxx 30 17 C dyy 33 18 C dzz 35 19 C fxxz 38 20 C fyyz 43 21 C fzzz 45 22 C fxxz 48 23 C fyyz 53 24 C fzzz 55 25 C g500 56 26 C g500 59 27 C g500 61 28 C g500 66 29 C g500 68 30 C g500 70 31 O s 71 32 O s 72 33 O s 73 34 O s 74 35 O s 75 36 O pz 78 37 O pz 81 38 O pz 84 39 O pz 87 40 O dxx 88 41 O dyy 91 42 O dzz 93 43 O dxx 94 44 O dyy 97 45 O dzz 99 46 O dxx 100 47 O dyy 103 48 O dzz 105 49 O fxxz 108 50 O fyyz 113 51 O fzzz 115 52 O fxxz 118 53 O fyyz 123 54 O fzzz 125 55 O g500 126 56 O g500 129 57 O g500 131 58 O g500 136 59 O g500 138 60 O g500 140 Symmetry B1 ( 2) 61 C px 6 62 C px 9 63 C px 12 64 C px 15 65 C dxz 20 66 C dxz 26 67 C dxz 32 68 C fxxx 36 69 C fxyy 39 70 C fxzz 41 71 C fxxx 46 72 C fxyy 49 73 C fxzz 51 74 C g500 58 75 C g500 63 76 C g500 65 77 O px 76 78 O px 79 79 O px 82 80 O px 85 81 O dxz 90 82 O dxz 96 83 O dxz 102 84 O fxxx 106 85 O fxyy 109 86 O fxzz 111 87 O fxxx 116 88 O fxyy 119 89 O fxzz 121 90 O g500 128 91 O g500 133 92 O g500 135 Symmetry B2 ( 3) 93 C py 7 94 C py 10 95 C py 13 96 C py 16 97 C dyz 22 98 C dyz 28 99 C dyz 34 100 C fxxy 37 101 C fyyy 42 102 C fyzz 44 103 C fxxy 47 104 C fyyy 52 105 C fyzz 54 106 C g500 60 107 C g500 67 108 C g500 69 109 O py 77 110 O py 80 111 O py 83 112 O py 86 113 O dyz 92 114 O dyz 98 115 O dyz 104 116 O fxxy 107 117 O fyyy 112 118 O fyzz 114 119 O fxxy 117 120 O fyyy 122 121 O fyzz 124 122 O g500 130 123 O g500 137 124 O g500 139 Symmetry A2 ( 4) 125 C dxy 19 126 C dxy 25 127 C dxy 31 128 C fxyz 40 129 C fxyz 50 130 C g500 57 131 C g500 62 132 C g500 64 133 O dxy 89 134 O dxy 95 135 O dxy 101 136 O fxyz 110 137 O fxyz 120 138 O g500 127 139 O g500 132 140 O g500 134 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 0.00359647 0.00914133 0.03049218 Time used in DERHAM is 0.13 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 11673104 ( 24.0% ) HERMIT - Megabytes written: 133.668 Time used in TWOINT is 4.62 seconds Total CPU time used in HERMIT: 4.96 seconds Total wall time used in HERMIT: 1.25 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 1 1 1 1 NCCEXCI for triplet: 1 1 1 1 *** 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 -20.681446 -11.339105 -1.351310 -0.799255 -0.539995 -0.293788 Huckel EWMO eigenvalues for symmetry : 2 -0.641560 -0.381540 Huckel EWMO eigenvalues for symmetry : 3 -0.641560 -0.381540 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Sun Jan 26 08:40:53 2020 Host name : nazare088.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 140 | 60 32 32 16 @ Number of basis functions 140 | 60 32 32 16 ** 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 -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 ) CPU time used in FORMSUP is 1.19 seconds WALL time used in FORMSUP is 0.61 seconds @ 1 -112.141295897 2.37D+00 -1.12D+02 5 1 1 0 Virial theorem: -V/T = 1.991209 @ MULPOP C 1.15; O -1.15; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -111.821082604 3.52D+00 3.20D-01 5 1 1 0 Virial theorem: -V/T = 2.026516 @ MULPOP C -0.74; O 0.74; 2 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 3 -112.417069186 6.04D-01 -5.96D-01 5 1 1 0 Virial theorem: -V/T = 2.012969 @ MULPOP C 0.21; O -0.21; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -112.443023306 1.09D-01 -2.60D-02 5 1 1 0 Virial theorem: -V/T = 2.008487 @ MULPOP C 0.45; O -0.45; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -112.446527713 9.74D-02 -3.50D-03 5 1 1 0 Virial theorem: -V/T = 2.008368 @ MULPOP C 0.46; O -0.46; 5 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 6 -112.452097547 5.22D-02 -5.57D-03 5 1 1 0 Virial theorem: -V/T = 2.008249 @ MULPOP C 0.45; O -0.45; 6 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 7 -112.454298122 1.68D-02 -2.20D-03 5 1 1 0 Virial theorem: -V/T = 2.007597 @ MULPOP C 0.45; O -0.45; ----------------------------------------------------------------------------- @ 8 -112.454531086 7.85D-03 -2.33D-04 5 1 1 0 Virial theorem: -V/T = 2.007343 @ MULPOP C 0.45; O -0.45; ----------------------------------------------------------------------------- @ 9 -112.454532228 5.45D-03 -1.14D-06 5 1 1 0 Virial theorem: -V/T = 2.007336 @ MULPOP C 0.45; O -0.45; ----------------------------------------------------------------------------- @ 10 -112.454536350 1.15D-03 -4.12D-06 5 1 1 0 Virial theorem: -V/T = 2.007308 @ MULPOP C 0.45; O -0.45; ----------------------------------------------------------------------------- @ 11 -112.454536492 3.44D-04 -1.42D-07 5 1 1 0 Virial theorem: -V/T = 2.007310 @ MULPOP C 0.45; O -0.45; ----------------------------------------------------------------------------- @ 12 -112.454536508 3.82D-05 -1.61D-08 5 1 1 0 Virial theorem: -V/T = 2.007311 @ MULPOP C 0.45; O -0.45; ----------------------------------------------------------------------------- @ 13 -112.454536509 3.43D-06 -2.16D-10 5 1 1 0 Virial theorem: -V/T = 2.007311 @ MULPOP C 0.45; O -0.45; ----------------------------------------------------------------------------- @ 14 -112.454536509 3.99D-07 -2.16D-12 5 1 1 0 @ *** DIIS converged in 14 iterations ! @ Converged SCF energy, gradient: -112.454536508519 3.99D-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 -20.62455974 -11.53388580 -1.22996536 -0.81188981 -0.49304738 0.13855742 0.18051769 0.29065568 0.48016498 0.53955767 0.70879700 0.77825583 0.84303422 1.14513785 1.27887674 1.57302040 1.67268766 1.86435765 1.91213750 1.93004846 2.03563491 2.21705861 2.40243463 3.22053615 3.50643440 2 B1 -0.47733258 -0.02150692 0.27321461 0.56021836 0.66657638 0.94786984 1.44954863 1.72969191 1.81283289 1.96356425 2.22640168 2.35697238 3.47632651 3.63519822 3.91412786 4.15675281 4.48691677 4.99539473 5.63177059 6.07776311 6.12277250 3 B2 -0.47733258 -0.02150692 0.27321461 0.56021836 0.66657638 0.94786984 1.44954863 1.72969191 1.81283289 1.96356425 2.22640168 2.35697238 3.47632651 3.63519822 3.91412786 4.15675281 4.48691677 4.99539473 5.63177059 6.07776311 6.12277250 4 A2 0.53955767 1.27887674 1.67268766 1.91213750 3.50643440 3.73927357 4.19076497 4.96061628 5.14084885 6.16798165 7.30882305 9.38771995 9.40298663 11.56125652 12.17576937 21.36732467 E(LUMO) : -0.02150692 au (symmetry 3) - E(HOMO) : -0.47733258 au (symmetry 3) ------------------------------------------ gap : 0.45582566 au --- Writing SIRIFC interface file CPU and wall time for SCF : 3.017 1.066 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -112.454536508519 @ Nuclear repulsion: 14.545454545455 @ Electronic energy: -126.999991053974 @ Final gradient norm: 0.000000399286 Date and time (Linux) : Sun Jan 26 08:40:54 2020 Host name : nazare088.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 26Jan20 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 0.0001 1.0019 -0.0033 0.0036 0.0025 0.0023 0.0115 2 C :s 0.0002 0.0048 0.2197 -0.9632 0.1674 -0.3580 -0.2211 3 C :s 0.0005 0.0062 -0.0069 -0.0146 -0.0143 -0.2927 -1.3121 4 C :s -0.0015 -0.0152 0.0022 -0.0323 0.0137 -0.0848 -0.1779 5 C :s -0.0000 -0.0054 -0.0191 0.1087 0.1209 0.6456 6.0700 6 C :pz 0.0001 0.0140 0.1179 0.0776 -0.7632 -0.4856 0.2905 7 C :pz 0.0003 -0.0078 0.0061 -0.0069 0.0055 -0.1853 -0.1562 8 C :pz -0.0017 -0.0081 -0.0325 0.0030 0.0058 0.8362 0.7854 9 C :pz -0.0000 -0.0034 -0.0165 0.0021 0.0716 -1.1149 0.1689 10 C :dxx -0.0001 -0.0008 0.0007 -0.0029 0.0011 0.0064 0.0226 11 C :dyy -0.0001 -0.0008 0.0007 -0.0029 0.0011 0.0064 0.0226 12 C :dzz 0.0001 -0.0015 0.0015 -0.0043 -0.0003 -0.0025 0.0205 13 C :dxx 0.0005 0.0040 -0.0086 0.0092 0.0021 -0.0928 -0.2749 14 C :dyy 0.0005 0.0040 -0.0086 0.0092 0.0021 -0.0928 -0.2749 15 C :dzz -0.0006 0.0072 0.0059 0.0100 -0.0222 0.0129 -0.2928 16 C :dxx 0.0000 0.0014 -0.0052 -0.0041 -0.0093 -0.1853 -0.9170 17 C :dyy 0.0000 0.0014 -0.0052 -0.0041 -0.0093 -0.1853 -0.9170 18 C :dzz -0.0002 0.0016 0.0025 -0.0071 -0.0163 -0.2737 -0.8750 22 C :fxxz 0.0002 0.0003 0.0020 -0.0002 -0.0001 -0.0929 -0.0755 23 C :fyyz 0.0002 0.0003 0.0020 -0.0002 -0.0001 -0.0929 -0.0755 24 C :fzzz 0.0000 0.0006 0.0044 -0.0011 0.0014 -0.0996 -0.0711 26 C :g500 -0.0001 -0.0006 0.0010 -0.0018 -0.0003 0.0064 0.0115 27 C :g500 0.0000 -0.0008 0.0002 -0.0019 0.0007 0.0006 0.0111 29 C :g500 0.0000 -0.0008 0.0002 -0.0019 0.0007 0.0006 0.0111 31 O :s 1.0016 0.0000 -0.0068 -0.0001 0.0025 0.0082 -0.0076 32 O :s 0.0053 0.0003 0.9072 0.2885 0.1669 0.2420 -0.1753 33 O :s 0.0004 -0.0000 0.0053 0.0056 -0.0034 -0.0790 0.0821 34 O :s -0.0033 -0.0003 -0.0099 -0.0011 -0.0027 -0.2163 0.2043 35 O :s -0.0020 -0.0002 -0.0054 0.0400 0.1119 1.3979 -1.2732 36 O :pz -0.0086 0.0001 -0.0282 0.2109 0.5522 -0.5609 0.1315 37 O :pz 0.0056 -0.0013 0.0029 -0.0041 0.0017 -0.1043 0.1350 38 O :pz 0.0017 0.0036 -0.0170 -0.0000 -0.0325 0.4334 -0.5472 39 O :pz 0.0018 0.0002 0.0032 -0.0083 0.0313 -0.6718 0.4608 46 O :dxx 0.0002 -0.0000 0.0022 0.0024 -0.0035 -0.1098 0.1092 47 O :dyy 0.0002 -0.0000 0.0022 0.0024 -0.0035 -0.1098 0.1092 48 O :dzz 0.0007 -0.0006 0.0049 -0.0076 -0.0223 -0.0707 0.0732 52 O :fxxz 0.0002 -0.0004 0.0019 -0.0008 0.0025 -0.0476 0.0568 53 O :fyyz 0.0002 -0.0004 0.0019 -0.0008 0.0025 -0.0476 0.0568 54 O :fzzz 0.0001 -0.0003 0.0006 0.0013 0.0069 -0.0531 0.0657 Orbital 8 9 10 11 12 13 14 1 C :s -0.0008 -0.0100 0.0000 -0.0276 0.0583 0.0221 0.0244 2 C :s -0.1940 -0.0352 0.0000 -0.2541 0.8197 0.2626 0.2264 3 C :s -0.1971 -0.1674 0.0000 0.5678 -3.1970 -1.0749 -1.2196 4 C :s -0.3943 0.9689 -0.0000 -0.2619 2.7065 1.6829 1.4341 5 C :s 2.2381 -0.3729 -0.0000 1.0752 8.4195 -0.7097 0.0062 6 C :pz -0.6303 -0.0123 0.0000 -0.0632 -0.0816 -0.8116 0.7686 7 C :pz 0.7576 -0.5553 -0.0000 -0.7663 -0.2400 -1.1077 3.9005 8 C :pz -3.4245 2.4728 -0.0000 3.7095 1.2167 4.7541 -16.1525 9 C :pz 2.4731 -0.1176 -0.0000 1.0821 1.0945 -2.2105 -0.0462 10 C :dxx -0.0119 -0.0152 -0.1998 0.0310 0.0131 0.1091 0.1088 11 C :dyy -0.0119 -0.0152 0.1998 0.0310 0.0131 0.1091 0.1088 12 C :dzz 0.0210 0.0578 -0.0000 -0.0612 0.1144 -0.1655 -0.2191 13 C :dxx 0.0368 0.0676 1.0315 -0.0666 -0.4762 -0.6994 -0.7555 14 C :dyy 0.0368 0.0676 -1.0315 -0.0666 -0.4762 -0.6994 -0.7555 15 C :dzz -0.1534 -0.3150 0.0000 0.3704 -1.0063 0.7159 0.9962 16 C :dxx -0.2764 -0.0679 -0.6512 0.3977 -2.0946 -0.0331 -0.2158 17 C :dyy -0.2764 -0.0679 0.6512 0.3977 -2.0946 -0.0331 -0.2158 18 C :dzz 0.0183 0.6665 -0.0000 0.5531 -1.3522 -1.5967 -1.9830 19 C :fxxz 0.0199 -0.0071 -0.0004 -0.0156 -0.0060 -0.0324 0.0760 20 C :fyyz 0.0199 -0.0071 0.0004 -0.0156 -0.0060 -0.0324 0.0760 21 C :fzzz 0.0172 -0.0155 -0.0000 -0.0227 -0.0094 -0.0238 0.0709 22 C :fxxz 0.3487 -0.2542 0.0002 -0.3502 -0.1197 -0.5252 1.6589 23 C :fyyz 0.3487 -0.2542 -0.0002 -0.3502 -0.1197 -0.5252 1.6589 24 C :fzzz 0.3763 -0.1732 0.0000 -0.3046 -0.0956 -0.5657 1.7122 25 C :g500 -0.0060 -0.0086 -0.0962 0.0156 -0.0046 0.0473 0.0492 26 C :g500 -0.0121 -0.0173 -0.0000 0.0313 -0.0091 0.0946 0.0985 27 C :g500 0.0030 0.0134 -0.0955 -0.0154 0.0365 -0.0316 -0.0570 28 C :g500 -0.0060 -0.0086 0.0962 0.0156 -0.0046 0.0473 0.0492 29 C :g500 0.0030 0.0134 0.0955 -0.0154 0.0365 -0.0316 -0.0570 30 C :g500 0.0115 0.0301 -0.0000 -0.0245 0.0443 -0.0815 -0.1038 31 O :s -0.0237 0.0715 -0.0000 -0.0959 -0.0491 0.0484 0.0208 32 O :s -0.0667 0.0421 -0.0000 -0.1212 -0.0508 0.1370 0.1155 33 O :s 0.2691 -0.7557 0.0000 1.0805 0.5960 -0.5616 -0.1667 34 O :s 0.4580 0.0271 -0.0000 1.5368 0.9515 -1.0529 -0.8934 35 O :s -2.9575 1.9807 0.0000 -8.9142 -5.4092 6.4459 5.5446 36 O :pz -0.3839 -0.3642 -0.0000 -0.3861 0.0334 -0.2990 -0.3042 37 O :pz 0.0858 0.4782 0.0000 0.8419 0.0896 0.3294 0.5339 38 O :pz -0.3630 -2.0742 -0.0000 -3.2687 -0.4105 -1.1832 -2.0116 39 O :pz 0.5133 1.8277 0.0000 3.1858 0.8954 -1.0159 -1.7649 40 O :dxx 0.0101 -0.0270 -0.0033 0.0374 0.0186 -0.0180 -0.0049 41 O :dyy 0.0101 -0.0270 0.0033 0.0374 0.0186 -0.0180 -0.0049 42 O :dzz 0.0065 -0.0260 0.0000 0.0386 0.0234 -0.0212 -0.0154 43 O :dxx 0.0183 -0.0589 0.0085 0.0673 0.0428 -0.0368 -0.0147 44 O :dyy 0.0183 -0.0589 -0.0085 0.0673 0.0428 -0.0368 -0.0147 45 O :dzz 0.0229 -0.0476 0.0000 0.0914 0.0384 -0.0427 0.0131 46 O :dxx 0.2963 -0.4790 -0.0205 1.0984 0.6122 -0.6194 -0.3268 47 O :dyy 0.2963 -0.4790 0.0205 1.0984 0.6122 -0.6194 -0.3268 48 O :dzz 0.2099 -0.6980 0.0000 0.9484 0.5456 -0.5119 -0.2831 49 O :fxxz 0.0024 0.0162 0.0007 0.0152 0.0045 0.0019 0.0051 50 O :fyyz 0.0024 0.0162 -0.0007 0.0152 0.0045 0.0019 0.0051 51 O :fzzz 0.0008 0.0115 0.0000 0.0118 0.0009 0.0040 0.0035 52 O :fxxz 0.0308 0.2310 -0.0016 0.3444 0.0377 0.1269 0.1830 53 O :fyyz 0.0308 0.2310 0.0016 0.3444 0.0377 0.1269 0.1830 54 O :fzzz 0.0460 0.2503 0.0000 0.3590 0.0537 0.1174 0.2164 55 O :g500 0.0033 -0.0098 -0.0009 0.0118 0.0062 -0.0059 -0.0003 56 O :g500 0.0065 -0.0195 0.0000 0.0237 0.0124 -0.0118 -0.0005 57 O :g500 0.0062 -0.0148 -0.0010 0.0267 0.0151 -0.0140 -0.0085 58 O :g500 0.0033 -0.0098 0.0009 0.0118 0.0062 -0.0059 -0.0003 59 O :g500 0.0062 -0.0148 0.0010 0.0267 0.0151 -0.0140 -0.0085 60 O :g500 0.0022 -0.0064 0.0000 0.0141 0.0083 -0.0081 -0.0091 Orbital 15 13 C :dxx -0.0147 14 C :dyy 0.0147 16 C :dxx 0.1085 17 C :dyy -0.1085 19 C :fxxz 0.0127 20 C :fyyz -0.0127 22 C :fxxz -0.1042 23 C :fyyz 0.1042 40 O :dxx -0.0410 41 O :dyy 0.0410 43 O :dxx 0.1303 44 O :dyy -0.1303 46 O :dxx -0.5092 47 O :dyy 0.5092 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :px -0.2483 -0.8114 0.5365 0.0959 -0.0583 -1.2301 -0.0273 2 C :px -0.0035 -0.0681 -1.0278 0.1181 0.0784 -2.8810 0.5245 3 C :px 0.0359 0.3523 4.7412 -0.5738 -0.3583 12.2113 -2.1055 4 C :px -0.0200 -0.3346 -2.0114 -0.2791 0.6647 -1.3178 0.0063 5 C :dxz -0.0027 0.0057 0.0195 0.1738 0.3629 0.0053 -0.4058 6 C :dxz -0.0103 -0.0242 -0.0920 -0.8810 -1.8587 -0.0403 2.4108 7 C :dxz -0.0291 0.0255 0.0452 0.5184 1.4322 -0.0168 -1.0184 8 C :fxxx -0.0005 -0.0030 -0.0262 0.0033 0.0020 -0.0654 0.0139 9 C :fxyy -0.0005 -0.0030 -0.0262 0.0033 0.0020 -0.0654 0.0139 10 C :fxzz -0.0006 -0.0015 -0.0271 0.0072 -0.0013 -0.0612 -0.0019 11 C :fxxx -0.0035 -0.0397 -0.4859 0.0668 0.0308 -1.3133 0.1878 12 C :fxyy -0.0035 -0.0397 -0.4859 0.0668 0.0308 -1.3133 0.1878 13 C :fxzz -0.0094 -0.0339 -0.4871 0.0526 0.0450 -1.3257 0.3864 14 C :g500 0.0000 0.0027 0.0090 0.0829 0.1716 0.0039 -0.2004 15 C :g500 0.0000 0.0027 0.0090 0.0829 0.1716 0.0039 -0.2004 16 C :g500 -0.0006 0.0026 0.0092 0.0834 0.1717 0.0037 -0.2104 17 O :px -0.8808 0.3485 0.0242 -0.6476 0.1911 -0.1331 -0.1858 18 O :px -0.0048 0.0486 0.0384 1.1579 -0.6724 0.1190 -0.2255 19 O :px 0.0520 -0.1923 -0.1383 -4.4305 2.5516 -0.4557 0.8277 20 O :px -0.0650 0.1480 0.1543 1.6781 -1.5775 0.2500 0.5292 21 O :dxz 0.0019 0.0005 -0.0024 0.0003 -0.0067 -0.0041 -0.0590 22 O :dxz 0.0029 0.0037 0.0068 -0.0010 -0.0038 0.0068 0.1497 23 O :dxz 0.0160 0.0081 -0.0060 0.0133 0.0113 -0.0084 -1.0056 24 O :fxxx -0.0004 0.0009 0.0002 0.0191 -0.0110 0.0011 -0.0045 25 O :fxyy -0.0004 0.0009 0.0002 0.0191 -0.0110 0.0011 -0.0045 26 O :fxzz -0.0011 0.0010 0.0005 0.0183 -0.0083 0.0013 -0.0019 27 O :fxxx -0.0052 0.0215 0.0136 0.4897 -0.2784 0.0448 -0.0985 28 O :fxyy -0.0052 0.0215 0.0136 0.4897 -0.2784 0.0448 -0.0985 29 O :fxzz -0.0091 0.0208 0.0157 0.4918 -0.2851 0.0458 -0.1086 Orbital 8 9 10 11 1 C :px -0.0021 0.0000 0.0762 1.0322 2 C :px 0.1610 0.0000 0.0324 -2.5384 3 C :px -0.7543 -0.0000 0.0570 11.7424 4 C :px 0.0446 0.0000 0.4159 -1.3361 5 C :dxz 0.9543 -0.0000 0.5243 -0.0282 6 C :dxz -5.8042 0.0000 -3.2405 0.2049 7 C :dxz 0.9793 -0.0000 0.8861 -0.0606 8 C :fxxx 0.0054 -0.0228 0.0013 -0.0964 9 C :fxyy 0.0054 0.0685 0.0013 -0.0964 10 C :fxzz 0.0029 0.0000 -0.0302 -0.1005 11 C :fxxx 0.0797 0.2153 -0.0900 -1.6956 12 C :fxyy 0.0797 -0.6458 -0.0900 -1.6956 13 C :fxzz 0.1160 0.0000 0.1739 -1.6775 14 C :g500 0.4915 0.0001 0.2669 -0.0155 15 C :g500 0.4915 -0.0003 0.2669 -0.0155 16 C :g500 0.4949 -0.0000 0.2653 -0.0174 17 O :px 0.2840 -0.0000 -0.5556 0.0528 18 O :px 1.5510 0.0000 -3.4567 0.3776 19 O :px -5.7602 0.0000 12.7217 -1.3608 20 O :px 0.4692 0.0000 -1.7229 0.2199 21 O :dxz -0.0332 -0.0000 -0.0014 -0.0066 22 O :dxz 0.1063 0.0000 0.0384 0.0355 23 O :dxz -0.4383 0.0000 0.2706 -0.0454 24 O :fxxx 0.0237 -0.0007 -0.0545 0.0036 25 O :fxyy 0.0237 0.0022 -0.0545 0.0036 26 O :fxzz 0.0283 -0.0000 -0.0498 0.0050 27 O :fxxx 0.6673 0.0053 -1.4485 0.1486 28 O :fxyy 0.6673 -0.0159 -1.4485 0.1486 29 O :fxzz 0.6310 -0.0000 -1.4860 0.1262 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :py -0.2483 -0.8114 0.5365 0.0959 -0.0583 -1.2301 -0.0273 2 C :py -0.0035 -0.0681 -1.0278 0.1181 0.0784 -2.8810 0.5245 3 C :py 0.0359 0.3523 4.7412 -0.5738 -0.3583 12.2113 -2.1055 4 C :py -0.0200 -0.3346 -2.0114 -0.2791 0.6647 -1.3178 0.0063 5 C :dyz -0.0027 0.0057 0.0195 0.1738 0.3629 0.0053 -0.4058 6 C :dyz -0.0103 -0.0242 -0.0920 -0.8810 -1.8587 -0.0403 2.4108 7 C :dyz -0.0291 0.0255 0.0452 0.5184 1.4322 -0.0168 -1.0184 8 C :fxxy -0.0005 -0.0030 -0.0262 0.0033 0.0020 -0.0654 0.0139 9 C :fyyy -0.0005 -0.0030 -0.0262 0.0033 0.0020 -0.0654 0.0139 10 C :fyzz -0.0006 -0.0015 -0.0271 0.0072 -0.0013 -0.0612 -0.0019 11 C :fxxy -0.0035 -0.0397 -0.4859 0.0668 0.0308 -1.3133 0.1878 12 C :fyyy -0.0035 -0.0397 -0.4859 0.0668 0.0308 -1.3133 0.1878 13 C :fyzz -0.0094 -0.0339 -0.4871 0.0526 0.0450 -1.3257 0.3864 14 C :g500 0.0000 0.0027 0.0090 0.0829 0.1716 0.0039 -0.2004 15 C :g500 0.0000 0.0027 0.0090 0.0829 0.1716 0.0039 -0.2004 16 C :g500 -0.0006 0.0026 0.0092 0.0834 0.1717 0.0037 -0.2104 17 O :py -0.8808 0.3485 0.0242 -0.6476 0.1911 -0.1331 -0.1858 18 O :py -0.0048 0.0486 0.0384 1.1579 -0.6724 0.1190 -0.2255 19 O :py 0.0520 -0.1923 -0.1383 -4.4305 2.5516 -0.4557 0.8277 20 O :py -0.0650 0.1480 0.1543 1.6781 -1.5775 0.2500 0.5292 21 O :dyz 0.0019 0.0005 -0.0024 0.0003 -0.0067 -0.0041 -0.0590 22 O :dyz 0.0029 0.0037 0.0068 -0.0010 -0.0038 0.0068 0.1497 23 O :dyz 0.0160 0.0081 -0.0060 0.0133 0.0113 -0.0084 -1.0056 24 O :fxxy -0.0004 0.0009 0.0002 0.0191 -0.0110 0.0011 -0.0045 25 O :fyyy -0.0004 0.0009 0.0002 0.0191 -0.0110 0.0011 -0.0045 26 O :fyzz -0.0011 0.0010 0.0005 0.0183 -0.0083 0.0013 -0.0019 27 O :fxxy -0.0052 0.0215 0.0136 0.4897 -0.2784 0.0448 -0.0985 28 O :fyyy -0.0052 0.0215 0.0136 0.4897 -0.2784 0.0448 -0.0985 29 O :fyzz -0.0091 0.0208 0.0157 0.4918 -0.2851 0.0458 -0.1086 Orbital 8 9 10 11 1 C :py -0.0021 -0.0000 0.0762 1.0322 2 C :py 0.1610 0.0000 0.0324 -2.5384 3 C :py -0.7543 -0.0000 0.0570 11.7424 4 C :py 0.0446 0.0000 0.4159 -1.3361 5 C :dyz 0.9543 0.0000 0.5243 -0.0282 6 C :dyz -5.8042 -0.0000 -3.2405 0.2049 7 C :dyz 0.9793 -0.0000 0.8861 -0.0606 8 C :fxxy 0.0054 0.0685 0.0013 -0.0964 9 C :fyyy 0.0054 -0.0228 0.0013 -0.0964 10 C :fyzz 0.0029 0.0000 -0.0302 -0.1005 11 C :fxxy 0.0797 -0.6458 -0.0900 -1.6956 12 C :fyyy 0.0797 0.2153 -0.0900 -1.6956 13 C :fyzz 0.1160 0.0000 0.1739 -1.6775 14 C :g500 0.4915 -0.0003 0.2669 -0.0155 15 C :g500 0.4915 0.0001 0.2669 -0.0155 16 C :g500 0.4949 0.0000 0.2653 -0.0174 17 O :py 0.2840 0.0000 -0.5556 0.0528 18 O :py 1.5510 -0.0000 -3.4567 0.3776 19 O :py -5.7602 -0.0000 12.7217 -1.3608 20 O :py 0.4692 0.0000 -1.7229 0.2199 21 O :dyz -0.0332 -0.0000 -0.0014 -0.0066 22 O :dyz 0.1063 0.0000 0.0384 0.0355 23 O :dyz -0.4383 0.0000 0.2706 -0.0454 24 O :fxxy 0.0237 0.0022 -0.0545 0.0036 25 O :fyyy 0.0237 -0.0007 -0.0545 0.0036 26 O :fyzz 0.0283 0.0000 -0.0498 0.0050 27 O :fxxy 0.6673 -0.0159 -1.4485 0.1486 28 O :fyyy 0.6673 0.0053 -1.4485 0.1486 29 O :fyzz 0.6310 -0.0000 -1.4860 0.1262 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :dxy -0.3996 -0.0120 -1.1494 0.1337 -0.7432 2.5737 0.2424 2 C :dxy 2.0630 0.0294 6.9473 -0.8005 3.3536 -11.6835 -1.1114 3 C :dxy -1.3024 -0.2169 -1.2383 0.2142 -0.3741 1.0268 0.2034 4 C :fxyz -0.0008 -0.0254 -0.0092 -0.1036 -0.0062 -0.0006 0.0161 5 C :fxyz 0.0005 0.2085 0.0972 1.0282 -0.2330 -0.0769 0.0955 6 C :g500 -0.1923 -0.0036 -0.5919 0.0686 -0.3729 1.2248 0.1200 7 C :g500 -0.1923 -0.0036 -0.5919 0.0686 -0.3729 1.2248 0.1200 8 C :g500 -0.1911 0.0010 -0.5951 0.0657 -0.2551 1.2684 0.0629 9 O :dxy -0.0066 0.0821 -0.0012 -0.0174 -0.0142 0.0059 0.0106 10 O :dxy 0.0169 -0.2607 0.0111 0.0293 0.1548 -0.0662 0.9995 11 O :dxy -0.0409 1.0183 0.0534 -0.4055 -0.0131 0.0216 -0.7596 12 O :fxyz 0.0014 0.0003 0.0032 0.0087 0.0868 0.0289 -0.0076 13 O :fxyz -0.0032 -0.0084 -0.0267 -0.0797 -0.9688 -0.3299 0.0716 14 O :g500 -0.0018 0.0161 -0.0013 -0.0005 -0.0042 0.0016 0.0332 15 O :g500 -0.0018 0.0161 -0.0013 -0.0005 -0.0042 0.0016 0.0332 16 O :g500 -0.0021 0.0169 -0.0005 0.0005 -0.0012 0.0005 0.0360 Orbital 8 9 10 1 C :dxy -0.0000 -0.0091 -0.0170 2 C :dxy 0.0000 0.0440 0.1426 3 C :dxy -0.0000 0.0475 -0.0453 4 C :fxyz 0.0000 0.0903 1.1856 5 C :fxyz -0.0000 0.0418 -0.5891 6 C :g500 -0.2887 -0.1129 -0.0056 7 C :g500 0.2887 -0.1129 -0.0056 8 C :g500 0.0000 0.6396 -0.0712 9 O :dxy -0.0000 -0.0022 -0.0253 10 O :dxy 0.0000 0.1102 0.0509 11 O :dxy 0.0000 -0.1679 0.1235 13 O :fxyz 0.0000 0.2766 -0.1162 14 O :g500 -0.0003 -0.0030 -0.0106 15 O :g500 0.0003 -0.0030 -0.0106 16 O :g500 0.0000 0.0318 -0.0273 Total CPU time used in SIRIUS : 3.12 seconds Total wall time used in SIRIUS : 1.09 seconds Date and time (Linux) : Sun Jan 26 08:40:54 2020 Host name : nazare088.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 337 Number of t2 amplitudes : 118408 Total number of amplitudes in ccsd : 118745 Iter. 1: Coupled cluster MP2 energy : -112.9643397589174043 Iter. 1: Coupled cluster CC2 energy : -112.9592000796929341 Iter. 2: Coupled cluster CC2 energy : -113.0031489237611595 Iter. 3: Coupled cluster CC2 energy : -113.0419279716271888 Iter. 4: Coupled cluster CC2 energy : -113.1297047806767608 Iter. 5: Coupled cluster CC2 energy : -113.0227426086990477 Iter. 6: Coupled cluster CC2 energy : -113.1180955109683453 Iter. 7: Coupled cluster CC2 energy : -113.1334190454227411 Iter. 8: Coupled cluster CC2 energy : -113.1293765844608998 Iter. 9: Coupled cluster CC2 energy : -113.1292170291464316 Iter. 10: Coupled cluster CC2 energy : -113.1289421094483743 Iter. 11: Coupled cluster CC2 energy : -113.1290798327510316 Iter. 12: Coupled cluster CC2 energy : -113.1290472841743480 Iter. 13: Coupled cluster CC2 energy : -113.1290573550046332 Iter. 14: Coupled cluster CC2 energy : -113.1290597958334843 Iter. 15: Coupled cluster CC2 energy : -113.1290698935027592 Iter. 16: Coupled cluster CC2 energy : -113.1290708579576290 Iter. 17: Coupled cluster CC2 energy : -113.1290708184779277 Iter. 18: Coupled cluster CC2 energy : -113.1290711536447589 Iter. 19: Coupled cluster CC2 energy : -113.1290711782242511 Iter. 20: Coupled cluster CC2 energy : -113.1290714182502910 Iter. 21: Coupled cluster CC2 energy : -113.1290714766726069 Iter. 22: Coupled cluster CC2 energy : -113.1290715009061074 Iter. 23: Coupled cluster CC2 energy : -113.1290714991025652 CC2 energy converged to within 0.10D-07 is -113.129071499103 Final 2-norm of the CC vector function: 9.03510210D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.4545365085 Total MP2 energy: -112.9643397589 Total CC2 energy: -113.1290714991 +--------------------------------------------+ ! 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: 118745 Converging for 1 roots. Start vector guessed from diagonal ... selected element no.307 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1821368200 4.9561949876 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.946934679110470 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.0530 % Double Excitation Contribution : 23.9470 % ||T1||/||T2|| : 1.7821 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 | 276 | | 0.589563 | | 3 3 | 1 1 | 307 | | 0.589714 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.178351 | | 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.300466 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.178403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9216 Printed all single excitations greater than 0.174417 Printed all double excitations greater than 0.097871 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 237153 Converging for 1 roots. Start vector guessed from diagonal ... selected element no.307 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1409116083 3.8343999125 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.988159890822715 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3378 % Double Excitation Contribution (+/-): 2.7631 % / 0.8992 % ||T1||/||T2|| : 5.1289 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 | 276 | | 0.674607 | | 3 3 | 1 1 | 307 | | 0.674414 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.132974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.196304 Printed all double excitations greater than 0.038274 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 1 roots. Start vector guessed from diagonal ... selected element no.125 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2206848289 6.0051396679 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.908386670225838 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.8590 % Double Excitation Contribution : 12.1410 % ||T1||/||T2|| : 2.6901 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.910960 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 30 5 3 | 148 140 | 31562 | -0.074986 | | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.128309 | | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.109002 | | 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.095666 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | -0.151827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9466 Printed all single excitations greater than 0.187466 Printed all double excitations greater than 0.069688 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 1 roots. Start vector guessed from diagonal ... selected element no.125 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1829706657 4.9788850839 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.946100833386623 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7857 % Double Excitation Contribution (+/-): 0.9080 % / 2.3063 % ||T1||/||T2|| : 5.4873 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | -0.242612 | | 2 1 | 1 5 | 125 | | 0.925685 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | -0.052100 | | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.068139 | | 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.040409 | | 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | 0.051017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.196759 Printed all double excitations greater than 0.035857 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 1 roots. Start vector guessed from diagonal ... selected element no.125 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2206848289 6.0051396679 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.908386670225838 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.8590 % Double Excitation Contribution : 12.1410 % ||T1||/||T2|| : 2.6901 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.910960 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 30 5 3 | 148 140 | 31562 | -0.074986 | | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.151827 | | 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.095666 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.109002 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | -0.128309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9466 Printed all single excitations greater than 0.187466 Printed all double excitations greater than 0.069688 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 1 roots. Start vector guessed from diagonal ... selected element no.125 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1829706657 4.9788850839 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.946100833386637 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7857 % Double Excitation Contribution (+/-): 0.9080 % / 2.3063 % ||T1||/||T2|| : 5.4873 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | -0.242612 | | 3 1 | 1 5 | 125 | | 0.925685 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.051017 | | 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.040409 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | 0.068139 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | 0.052100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.196759 Printed all double excitations greater than 0.035857 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 99072 Converging for 1 roots. Start vector guessed from diagonal ... selected element no. 81 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1876147137 5.1052560584 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.941456785386947 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.8298 % Double Excitation Contribution : 17.1702 % ||T1||/||T2|| : 2.1964 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 | 112 | | -0.628184 | | 3 2 | 1 1 | 81 | | 0.628167 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.165009 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.165013 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.165013 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.165008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9477 Printed all single excitations greater than 0.182022 Printed all double excitations greater than 0.082874 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 198002 Converging for 1 roots. Start vector guessed from diagonal ... selected element no. 81 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1670997835 4.5470164115 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.961971715555151 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4692 % Double Excitation Contribution (+/-): 0.5994 % / 3.9313 % ||T1||/||T2|| : 4.5904 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 | 112 | | 0.674457 | | 3 2 | 1 1 | 81 | | 0.674464 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.073918 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.073913 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.080915 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.080924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.195417 Printed all double excitations greater than 0.042571 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 337 Number of t2 amplitudes : 118408 Total number of amplitudes in ccsd : 118745 Iter. 1: Coupled cluster RSTAR energy : -113.1290714991025652 Iter. 1: Coupled cluster CCSD energy : -112.7988017604929070 Iter. 2: Coupled cluster CCSD energy : -112.9600923851560879 Iter. 3: Coupled cluster CCSD energy : -112.9920902124655697 Iter. 4: Coupled cluster CCSD energy : -112.9839861252582693 Iter. 5: Coupled cluster CCSD energy : -112.9756520360186585 Iter. 6: Coupled cluster CCSD energy : -112.9723966272806592 Iter. 7: Coupled cluster CCSD energy : -112.9709748488015748 Iter. 8: Coupled cluster CCSD energy : -112.9707806619419586 Iter. 9: Coupled cluster CCSD energy : -112.9707186858675811 Iter. 10: Coupled cluster CCSD energy : -112.9707691966742118 Iter. 11: Coupled cluster CCSD energy : -112.9707416446486405 Iter. 12: Coupled cluster CCSD energy : -112.9707442811694591 Iter. 13: Coupled cluster CCSD energy : -112.9707509151207461 Iter. 14: Coupled cluster CCSD energy : -112.9707526744308268 Iter. 15: Coupled cluster CCSD energy : -112.9707553426999738 Iter. 16: Coupled cluster CCSD energy : -112.9707564086263289 Iter. 17: Coupled cluster CCSD energy : -112.9707563841018754 Iter. 18: Coupled cluster CCSD energy : -112.9707563499706424 Iter. 19: Coupled cluster CCSD energy : -112.9707564076182962 Iter. 20: Coupled cluster CCSD energy : -112.9707563802323023 Iter. 21: Coupled cluster CCSD energy : -112.9707563786755742 CCSD energy converged to within 0.10D-07 is -112.970756378676 Final 2-norm of the CC vector function: 6.81218337D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.4545365085 Total RSTAR energy: -113.1290714991 Total CCSD energy: -112.9707563787 +--------------------------------------------+ ! 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: 118745 Converging for 1 roots. Vector nr. 1 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 0.0922364934 2.5098826591 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.878519885310652 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8607 % Double Excitation Contribution : 10.1393 % ||T1||/||T2|| : 2.9770 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 | 276 | | 0.657511 | | 3 3 | 1 1 | 307 | | -0.657488 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 276 221 | 38171 | -0.071585 | | 3 1 3 1 | 1 1 1 5 | 307 221 | 47192 | 0.071584 | | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.149429 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.149426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.189590 Printed all double excitations greater than 0.063684 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 237153 Converging for 1 roots. Vector nr. 2 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 0.0504524073 1.3728798402 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.920303971343643 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.3729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6946 % Double Excitation Contribution (+/-): 1.1705 % / 1.1349 % ||T1||/||T2|| : 6.5097 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 | 276 | | 0.680551 | | 3 3 | 1 1 | 307 | | 0.680438 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 276 221 | (+) 38171 | -0.035273 | | 2 1 2 1 | 1 1 1 5 | 276 221 | (-) 38171 | 0.038732 | | 3 1 3 1 | 1 1 1 5 | 307 221 | (+) 47192 | -0.035268 | | 3 1 3 1 | 1 1 1 5 | 307 221 | (-) 47192 | 0.038725 | | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.073210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.197681 Printed all double excitations greater than 0.030367 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 1 roots. Vector nr. 3 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 0.1349754491 3.6728688050 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.835780929552328 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1788 % Double Excitation Contribution : 8.8212 % ||T1||/||T2|| : 3.2150 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.930008 | | 2 1 | 2 5 | 126 | | -0.198444 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 30 5 3 | 148 140 | 31562 | -0.070782 | | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.155901 | | 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.091592 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.068138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.190975 Printed all double excitations greater than 0.059401 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 1 roots. Vector nr. 4 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 0.0982446319 2.6733724244 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.872511746804008 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1462 % Double Excitation Contribution (+/-): 0.2891 % / 1.5647 % ||T1||/||T2|| : 7.2762 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.948308 | | 2 1 | 2 5 | 126 | | -0.208504 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.027618 | | 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.058905 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.043737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.198138 Printed all double excitations greater than 0.027231 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 1 roots. Vector nr. 5 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 0.1349754491 3.6728688050 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.835780929552328 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1788 % Double Excitation Contribution : 8.8212 % ||T1||/||T2|| : 3.2150 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.930008 | | 3 1 | 2 5 | 126 | | -0.198444 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 30 5 3 | 148 140 | 31562 | -0.070782 | | 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.091592 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.155901 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.068138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.190975 Printed all double excitations greater than 0.059401 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 1 roots. Vector nr. 6 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 0.0982446319 2.6733724244 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.872511746804008 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1462 % Double Excitation Contribution (+/-): 0.2891 % / 1.5647 % ||T1||/||T2|| : 7.2762 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.948308 | | 3 1 | 2 5 | 126 | | -0.208504 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.043737 | | 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.058905 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | 0.027618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.198138 Printed all double excitations greater than 0.027231 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 99072 Converging for 1 roots. Vector nr. 7 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 0.0892560534 2.4287807608 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.881500325323685 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6969 % Double Excitation Contribution : 11.3031 % ||T1||/||T2|| : 2.8013 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 | 112 | | -0.653342 | | 3 2 | 1 1 | 81 | | 0.653339 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 27 4 4 | 59 192 | 78257 | -0.073399 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.124698 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.124699 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.124699 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.124698 | | 2 1 3 1 | 29 45 1 5 | 140 265 | 88704 | 0.073399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.188358 Printed all double excitations greater than 0.067240 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 198002 Converging for 1 roots. Vector nr. 8 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 0.0727500248 1.9796288749 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.898006353921161 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.9796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1720 % Double Excitation Contribution (+/-): 0.4023 % / 2.4257 % ||T1||/||T2|| : 5.8618 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 | 112 | | 0.683495 | | 3 2 | 1 1 | 81 | | 0.683506 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 27 4 4 | 59 192 | (-) 78257 | 0.042136 | | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.045603 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.045602 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.057060 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.057062 | | 2 1 3 1 | 29 45 1 5 | 140 265 | (-) 88704 | 0.042136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.197152 Printed all double excitations greater than 0.033633 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 337 Number of t2 amplitudes : 118408 Total number of amplitudes in ccsd : 118745 Iter. 1: Coupled cluster RSTAR energy : -112.9707563786755742 Iter. 1: Coupled cluster CC3 energy : -113.0553076968829629 Iter. 2: Coupled cluster CC3 energy : -113.0477241826634440 Iter. 3: Coupled cluster CC3 energy : -113.0717345776221521 Iter. 4: Coupled cluster CC3 energy : -113.0872501150066398 Iter. 5: Coupled cluster CC3 energy : -113.0852747432056304 Iter. 6: Coupled cluster CC3 energy : -113.0857953270059113 Iter. 7: Coupled cluster CC3 energy : -113.0859046541760904 Iter. 8: Coupled cluster CC3 energy : -113.0859193253475752 Iter. 9: Coupled cluster CC3 energy : -113.0859145919876312 Iter. 10: Coupled cluster CC3 energy : -113.0859215335002546 Iter. 11: Coupled cluster CC3 energy : -113.0859253191651561 Iter. 12: Coupled cluster CC3 energy : -113.0859311023956622 Iter. 13: Coupled cluster CC3 energy : -113.0859347306035403 Iter. 14: Coupled cluster CC3 energy : -113.0859361024944008 Iter. 15: Coupled cluster CC3 energy : -113.0859362834489019 Iter. 16: Coupled cluster CC3 energy : -113.0859362008193330 Iter. 17: Coupled cluster CC3 energy : -113.0859362177648251 Iter. 18: Coupled cluster CC3 energy : -113.0859362079474835 CC3 energy converged to within 0.10D-07 is -113.085936207947 Final 2-norm of the CC vector function: 7.41437293D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.4545365085 Total RSTAR energy: -112.9707563787 Total CC3 energy: -113.0859362079 +--------------------------------------------+ ! 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: 118745 Converging for 1 roots. Vector nr. 1 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= 0.092236 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1506157923 4.0984641912 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.935320415689972 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.5271 % Double Excitation Contribution : 18.4729 % ||T1||/||T2|| : 2.1008 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 | 276 | | 0.625795 | | 3 3 | 1 1 | 307 | | -0.625792 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.228881 | | 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.115487 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.228876 | | 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.115485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.180585 Printed all double excitations greater than 0.085960 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.150616 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148900 4.051769 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.148900 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148953 4.053204 Converged root to diff. -0.000053 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.936983695025489 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.3185 % Double Excitation Contribution : 19.6815 % ||T1||/||T2|| : 2.0201 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 | 276 | | 0.620912 | | 3 3 | 1 1 | 307 | | -0.620912 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.239262 | | 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.120243 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.239261 | | 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.120243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.179241 Printed all double excitations greater than 0.088728 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 237153 Converging for 1 roots. Vector nr. 2 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= 0.050452 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1119478885 3.0462570061 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.973988319423285 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2329 % Double Excitation Contribution (+/-): 2.4727 % / 1.2944 % ||T1||/||T2|| : 5.0543 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 | 276 | | 0.672441 | | 3 3 | 1 1 | 307 | | 0.672393 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 276 221 | (-) 38171 | 0.039773 | | 3 1 3 1 | 1 1 1 5 | 307 221 | (-) 47192 | 0.039770 | | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.122864 | | 3 2 3 2 | 2 1 1 1 | 308 276 | (+) 47554 | 0.040247 | | 3 2 3 2 | 1 2 1 1 | 307 277 | (+) 47248 | 0.040248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.196197 Printed all double excitations greater than 0.038818 Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.111948 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.112256 3.054652 Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.112256 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.112261 3.054771 Converged root to diff. -0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.973675425630262 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8205 % Double Excitation Contribution (+/-): 2.8908 % / 1.2887 % ||T1||/||T2|| : 4.7882 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 | 276 | | 0.670818 | | 3 3 | 1 1 | 307 | | 0.670785 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.136390 | | 3 2 3 2 | 2 1 1 1 | 308 276 | (+) 47554 | 0.043426 | | 3 2 3 2 | 1 2 1 1 | 307 277 | (+) 47248 | 0.043426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.195776 Printed all double excitations greater than 0.040887 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 1 roots. Vector nr. 3 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= 0.134975 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1716976202 4.6721299111 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.914238587749693 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3193 % Double Excitation Contribution : 10.6807 % ||T1||/||T2|| : 2.8918 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.926024 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 30 5 3 | 148 140 | 31562 | -0.077736 | | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.078499 | | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.145362 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | -0.092025 | | 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | -0.082070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.189018 Printed all double excitations greater than 0.065363 Vector nr. 3 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.171698 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171188 4.658252 Vector nr. 3 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.171188 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171198 4.658548 Converged root to diff. -0.000011 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.914737724570472 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1178 % Double Excitation Contribution : 10.8822 % ||T1||/||T2|| : 2.8617 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.924993 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 30 5 3 | 148 140 | 31562 | -0.077829 | | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.079916 | | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.148073 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | -0.093611 | | 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | -0.082523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.188805 Printed all double excitations greater than 0.065976 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 1 roots. Vector nr. 4 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= 0.098245 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1331494096 3.6231797428 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.952786798316197 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9492 % Double Excitation Contribution (+/-): 0.6719 % / 2.3789 % ||T1||/||T2|| : 5.6372 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | -0.247179 | | 2 1 | 1 5 | 125 | | 0.931859 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | -0.052074 | | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.068828 | | 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.051201 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.035591 | | 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | 0.051473 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.037108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.196926 Printed all double excitations greater than 0.034933 Vector nr. 4 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.133149 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.132535 3.606454 Vector nr. 4 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.132535 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.132543 3.606666 Converged root to diff. -0.000008 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.953393664449550 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8859 % Double Excitation Contribution (+/-): 0.6855 % / 2.4286 % ||T1||/||T2|| : 5.5779 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | -0.249293 | | 2 1 | 1 5 | 125 | | 0.931124 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | -0.052903 | | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.069844 | | 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.052230 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.035835 | | 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | 0.052139 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.037992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.196861 Printed all double excitations greater than 0.035293 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 1 roots. Vector nr. 5 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= 0.134975 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1716976202 4.6721299111 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.914238587749708 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3193 % Double Excitation Contribution : 10.6807 % ||T1||/||T2|| : 2.8918 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.926024 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 30 5 3 | 148 140 | 31562 | -0.077736 | | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.092025 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.145362 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | -0.078499 | | 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | -0.082070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.189018 Printed all double excitations greater than 0.065363 Vector nr. 5 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.171698 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171188 4.658252 Vector nr. 5 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.171188 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171198 4.658548 Converged root to diff. -0.000011 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.914737724570472 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1178 % Double Excitation Contribution : 10.8822 % ||T1||/||T2|| : 2.8617 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.924993 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 30 5 3 | 148 140 | 31562 | -0.077829 | | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.093611 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.148073 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | -0.079916 | | 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | -0.082523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.188805 Printed all double excitations greater than 0.065976 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 1 roots. Vector nr. 6 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= 0.098245 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1331494096 3.6231797428 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.952786798316197 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9492 % Double Excitation Contribution (+/-): 0.6719 % / 2.3789 % ||T1||/||T2|| : 5.6372 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | -0.247179 | | 3 1 | 1 5 | 125 | | 0.931859 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.051201 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | 0.068828 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.035591 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.037108 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | 0.052074 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | 0.051473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.196926 Printed all double excitations greater than 0.034933 Vector nr. 6 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.133149 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.132535 3.606454 Vector nr. 6 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.132535 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.132543 3.606666 Converged root to diff. -0.000008 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.953393664449550 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8859 % Double Excitation Contribution (+/-): 0.6855 % / 2.4286 % ||T1||/||T2|| : 5.5779 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | -0.249293 | | 3 1 | 1 5 | 125 | | 0.931124 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.052230 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | 0.069844 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.035835 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.037992 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | 0.052903 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | 0.052139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.196861 Printed all double excitations greater than 0.035293 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 99072 Converging for 1 roots. Vector nr. 7 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= 0.089256 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1484939850 4.0407268791 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.937442222932432 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0407 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.2314 % Double Excitation Contribution : 22.7686 % ||T1||/||T2|| : 1.8417 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 | 112 | | -0.609193 | | 3 2 | 1 1 | 81 | | 0.609191 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.198404 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.198405 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.198405 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.198404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9485 Printed all single excitations greater than 0.175763 Printed all double excitations greater than 0.095433 Vector nr. 7 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.148494 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147293 4.008052 Vector nr. 7 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.147293 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147326 4.008936 Converged root to diff. -0.000032 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.938610532882663 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.3460 % Double Excitation Contribution : 24.6540 % ||T1||/||T2|| : 1.7482 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 | 112 | | -0.601501 | | 3 2 | 1 1 | 81 | | 0.601499 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.208918 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.208919 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.208919 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.208918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9477 Printed all single excitations greater than 0.173604 Printed all double excitations greater than 0.099306 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 198002 Converging for 1 roots. Vector nr. 8 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= 0.072750 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1349922302 3.6733254427 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.950943977697733 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5139 % Double Excitation Contribution (+/-): 0.3404 % / 5.1458 % ||T1||/||T2|| : 4.1506 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 | 112 | | 0.673785 | | 3 2 | 1 1 | 81 | | 0.673793 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.076716 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.076714 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.098936 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.098937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.194436 Printed all double excitations greater than 0.046845 Vector nr. 8 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.134992 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134564 3.661674 Vector nr. 8 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.134564 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134559 3.661539 Converged root to diff. 0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.951377107847563 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8710 % Double Excitation Contribution (+/-): 0.3376 % / 5.7914 % ||T1||/||T2|| : 3.9135 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 | 112 | | 0.671289 | | 3 2 | 1 1 | 81 | | 0.671297 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.084387 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.084386 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.106483 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.106484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.193774 Printed all double excitations greater than 0.049514 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -112.4545365085 Total MP2 energy: -112.9643397589 Total CC2 energy: -113.1290714991 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1821368 | 4.95619 | 39974.411 | 76.05 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1409116 | 3.83440 | 30926.523 | 96.34 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2206848 | 6.00514 | 48434.721 | 87.86 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1829707 | 4.97889 | 40157.419 | 96.79 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2206848 | 6.00514 | 48434.721 | 87.86 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1829707 | 4.97889 | 40157.419 | 96.79 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.1876147 | 5.10526 | 41176.670 | 82.83 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.1670998 | 4.54702 | 36674.163 | 95.47 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.9469346791 1 ^3A1 -112.9881598908 1 ^1B1 -112.9083866702 1 ^3B1 -112.9461008334 1 ^1B2 -112.9083866702 1 ^3B2 -112.9461008334 1 ^1A2 -112.9414567854 1 ^3A2 -112.9619717156 Total SCF energy: -112.4545365085 Total RSTAR energy: -113.1290714991 Total CCSD energy: -112.9707563787 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.0922365 | 2.50988 | 20243.570 | 89.86 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0504524 | 1.37288 | 11073.023 | 97.69 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1349754 | 3.67287 | 29623.687 | 91.18 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.0982446 | 2.67337 | 21562.204 | 98.15 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1349754 | 3.67287 | 29623.687 | 91.18 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.0982446 | 2.67337 | 21562.204 | 98.15 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.0892561 | 2.42878 | 19589.439 | 88.70 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.0727500 | 1.97963 | 15966.785 | 97.17 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.8785198853 1 ^3A1 -112.9203039713 1 ^1B1 -112.8357809296 1 ^3B1 -112.8725117468 1 ^1B2 -112.8357809296 1 ^3B2 -112.8725117468 1 ^1A2 -112.8815003253 1 ^3A2 -112.8980063539 Total SCF energy: -112.4545365085 Total RSTAR energy: -112.9707563787 Total CC3 energy: -113.0859362079 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1489525 | 4.05320 | 32691.298 | 80.32 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1122608 | 3.05477 | 24638.394 | 95.82 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1711985 | 4.65855 | 37573.724 | 89.12 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1325425 | 3.60667 | 29089.726 | 96.89 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1711985 | 4.65855 | 37573.724 | 89.12 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1325425 | 3.60667 | 29089.726 | 96.89 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.1473257 | 4.00894 | 32334.248 | 75.35 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.1345591 | 3.66154 | 29532.309 | 93.87 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.9369836950 1 ^3A1 -112.9736754256 1 ^1B1 -112.9147377246 1 ^3B1 -112.9533936644 1 ^1B2 -112.9147377246 1 ^3B2 -112.9533936644 1 ^1A2 -112.9386105329 1 ^3A2 -112.9513771078 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 30221.560 7599.384 Date and time (Linux) : Sun Jan 26 10:47:33 2020 Host name : nazare088.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 8 hours 23 minutes 50 seconds Total wall time used in DALTON: 2 hours 6 minutes 42 seconds Date and time (Linux) : Sun Jan 26 10:47:33 2020 Host name : nazare088.cluster