1588 lines
69 KiB
Plaintext
1588 lines
69 KiB
Plaintext
|
|
*****************
|
|
* O R C A *
|
|
*****************
|
|
|
|
#,
|
|
###
|
|
####
|
|
#####
|
|
######
|
|
########,
|
|
,,################,,,,,
|
|
,,#################################,,
|
|
,,##########################################,,
|
|
,#########################################, ''#####,
|
|
,#############################################,, '####,
|
|
,##################################################,,,,####,
|
|
,###########'''' ''''###############################
|
|
,#####'' ,,,,##########,,,, '''####''' '####
|
|
,##' ,,,,###########################,,, '##
|
|
' ,,###'''' '''############,,,
|
|
,,##'' '''############,,,, ,,,,,,###''
|
|
,#'' '''#######################'''
|
|
' ''''####''''
|
|
,#######, #######, ,#######, ##
|
|
,#' '#, ## ## ,#' '#, #''# ,####, ,#,
|
|
## ## ## ,#' ## #' '# #' ,# #
|
|
## ## ####### ## ,######, #####, #
|
|
'#, ,#' ## ## '#, ,#' ,# #, #, # #
|
|
'#######' ## ## '#######' #' '# '####' # #
|
|
|
|
|
|
|
|
#########################################################
|
|
# -***- #
|
|
# Department of theory and spectroscopy #
|
|
# #
|
|
# Frank Neese #
|
|
# #
|
|
# Directorship, Architecture, Infrastructure #
|
|
# SHARK, DRIVERS #
|
|
# Core code/Algorithms in most modules #
|
|
# #
|
|
# Max Planck Institute fuer Kohlenforschung #
|
|
# Kaiser Wilhelm Platz 1 #
|
|
# D-45470 Muelheim/Ruhr #
|
|
# Germany #
|
|
# #
|
|
# All rights reserved #
|
|
# -***- #
|
|
#########################################################
|
|
|
|
|
|
Program Version 6.1.0 - RELEASE -
|
|
(GIT: $679e74b$)
|
|
($2025-06-10 18:02:51 +0200$)
|
|
|
|
|
|
With contributions from (in alphabetic order):
|
|
[Max-Planck-Institut fuer Kohlenforschung]
|
|
Daniel Aravena : Magnetic Suceptibility
|
|
Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation)
|
|
Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum
|
|
Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC
|
|
Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD
|
|
Dmytro Bykov : pre 5.0 version of the SCF Hessian
|
|
Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD
|
|
Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE
|
|
Pauline Colinet : FMM embedding
|
|
Dipayan Datta : RHF DLPNO-CCSD density
|
|
Achintya Kumar Dutta : EOM-CC, STEOM-CC
|
|
Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements
|
|
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
|
|
Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme
|
|
Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS
|
|
Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization
|
|
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
|
|
Ingolf Harden : AUTO-CI MPn and infrastructure
|
|
Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT
|
|
Lee Huntington : MR-EOM, pCC
|
|
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM
|
|
Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT
|
|
Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4
|
|
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2
|
|
Axel Koslowski : Symmetry handling
|
|
Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0)
|
|
Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC
|
|
Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC
|
|
Spencer Leger : CASSCF response
|
|
Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON
|
|
Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file
|
|
Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding
|
|
Dimitrios Pantazis : SARC Basis sets
|
|
Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients
|
|
Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS
|
|
Petra Pikulova : Analytic Raman intensities
|
|
Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient
|
|
Shashank Vittal Rao : ES-AILFT, MagRelax
|
|
Christoph Reimann : Effective Core Potentials
|
|
Marius Retegan : Local ZFS, SOC
|
|
Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples
|
|
Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients
|
|
Masaaki Saitow : Open-shell DLPNO-CCSD energy and density
|
|
Barbara Sandhoefer : DKH picture change effects
|
|
Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path
|
|
Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants
|
|
Bernardo de Souza : ESD, SOC TD-DFT
|
|
Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C
|
|
Van Anh Tran : RI-MP2 g-tensors
|
|
Willem Van den Heuvel : Paramagnetic NMR
|
|
Zikuan Wang : NOTCH, Electric field optimization
|
|
Frank Wennmohs : Technical directorship and infrastructure
|
|
Hang Xu : AUTO-CI-Response properties
|
|
|
|
[FACCTs GmbH]
|
|
Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos,
|
|
Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev
|
|
|
|
APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel,
|
|
DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids,
|
|
MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM,
|
|
Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR
|
|
|
|
[Other institutions]
|
|
V. Asgeirsson : NEB
|
|
Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3
|
|
Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED
|
|
Martin Brehm : Molecular dynamics
|
|
Ronald Cardenas : ETS/NOCV
|
|
Martina Colucci : COVALED
|
|
Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets
|
|
Marvin Friede : D4 for Fr, Ra, Ac-Lr
|
|
Lars Goerigk : TD-DFT with DH, B97 family of functionals
|
|
Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF
|
|
Waldemar Hujo : DFT-NL
|
|
H. Jonsson : NEB
|
|
Holger Kruse : gCP
|
|
Marcel Mueller : wB97X-3c, vDZP basis set
|
|
Hagen Neugebauer : wr2SCAN, Native XTB
|
|
Gianluca Regni : ADLD/ADEX
|
|
Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis
|
|
Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN
|
|
|
|
We gratefully acknowledge several colleagues who have allowed us to
|
|
interface, adapt or use parts of their codes:
|
|
Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods
|
|
Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG
|
|
Ulf Ekstrom : XCFun DFT Library
|
|
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
|
|
Frank Weinhold : gennbo (NPA and NBO analysis)
|
|
Simon Mueller : openCOSMO-RS
|
|
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
|
|
S Lehtola, MJT Oliveira, MAL Marques : LibXC Library
|
|
Liviu Ungur et al : ANISO software
|
|
|
|
|
|
Your calculation uses the libint2 library for the computation of 2-el integrals
|
|
For citations please refer to: http://libint.valeyev.net
|
|
|
|
Your ORCA version has been built with support for libXC version: 7.0.0
|
|
For citations please refer to: https://libxc.gitlab.io
|
|
|
|
This ORCA versions uses:
|
|
CBLAS interface : Fast vector & matrix operations
|
|
LAPACKE interface : Fast linear algebra routines
|
|
SCALAPACK package : Parallel linear algebra routines
|
|
Shared memory : Shared parallel matrices
|
|
BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SapphireRapids SINGLE_THREADED
|
|
Core in use : SapphireRapids
|
|
Copyright (c) 2011-2014, The OpenBLAS Project
|
|
|
|
|
|
***********************************
|
|
* Starting time: Thu Aug 27 11:20:43 2026
|
|
* Host name: algochem-pc1
|
|
* Process ID: 13082
|
|
* Working dir.: /home/kilian/NMRProject/Butadien/p_{0,0}
|
|
***********************************
|
|
|
|
|
|
|
|
***************************************
|
|
The coordinates will be read from file: orca_opt.xyz
|
|
***************************************
|
|
|
|
|
|
|
|
Information: The global flag for NMR shieldings has been found
|
|
==>> will calculate the shieldings for all atoms in the system
|
|
|
|
================================================================================
|
|
|
|
----- Orbital basis set information -----
|
|
Your calculation utilizes the basis: pcSseg-3
|
|
F. Jensen, J. Chem. Theory Comput. 11, 132 (2015).
|
|
|
|
----- AuxJ basis set information -----
|
|
Your calculation utilizes the AutoAux generation procedure.
|
|
G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017)
|
|
|
|
----- AuxC basis set information -----
|
|
Your calculation utilizes the AutoAux generation procedure.
|
|
G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017)
|
|
|
|
----- AuxJK basis set information -----
|
|
Your calculation utilizes the AutoAux generation procedure.
|
|
G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017)
|
|
|
|
----- AuxX basis set information -----
|
|
Your calculation utilizes the AutoAux generation procedure.
|
|
G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017)
|
|
|
|
================================================================================
|
|
WARNINGS
|
|
Please study these warnings very carefully!
|
|
================================================================================
|
|
|
|
NOTE: Magnetic properties with GIAOs requested for meta-GGA functional
|
|
=> Setting %eprnmr tau = Dobson
|
|
|
|
================================================================================
|
|
INPUT FILE
|
|
================================================================================
|
|
NAME = orca_nmr.inp
|
|
| 1> !TPSS pcSseg-3 autoaux tightscf NMR
|
|
| 2>
|
|
| 3> %PAL NPROCS 10 END
|
|
| 4>
|
|
| 5> *xyzfile 0 1 orca_opt.xyz
|
|
| 6>
|
|
| 7> ****END OF INPUT****
|
|
================================================================================
|
|
|
|
****************************
|
|
* Single Point Calculation *
|
|
****************************
|
|
|
|
---------------------------------
|
|
CARTESIAN COORDINATES (ANGSTROEM)
|
|
---------------------------------
|
|
C 0.669546 -0.025845 -0.014868
|
|
C -0.669828 0.025287 0.014881
|
|
H 1.213458 -0.984808 -0.017445
|
|
H 1.284394 0.888921 -0.038086
|
|
H -1.211962 0.985303 0.017406
|
|
H -1.285608 -0.888858 0.038113
|
|
|
|
----------------------------
|
|
CARTESIAN COORDINATES (A.U.)
|
|
----------------------------
|
|
NO LB ZA FRAG MASS X Y Z
|
|
0 C 6.0000 0 12.011 1.265259 -0.048840 -0.028096
|
|
1 C 6.0000 0 12.011 -1.265791 0.047786 0.028121
|
|
2 H 1.0000 0 1.008 2.293103 -1.861017 -0.032966
|
|
3 H 1.0000 0 1.008 2.427153 1.679817 -0.071972
|
|
4 H 1.0000 0 1.008 -2.290276 1.861953 0.032893
|
|
5 H 1.0000 0 1.008 -2.429447 -1.679698 0.072023
|
|
|
|
--------------------------------
|
|
INTERNAL COORDINATES (ANGSTROEM)
|
|
--------------------------------
|
|
C 0 0 0 0.000000000000 0.00000000 0.00000000
|
|
C 1 0 0 1.340679751582 0.00000000 0.00000000
|
|
H 1 2 0 1.102477636980 121.74230675 0.00000000
|
|
H 1 2 3 1.102440008973 121.73514641 179.99650350
|
|
H 2 1 3 1.102518194787 121.63490351 180.00007043
|
|
H 2 1 3 1.102445379712 121.79335541 0.00000000
|
|
|
|
---------------------------
|
|
INTERNAL COORDINATES (A.U.)
|
|
---------------------------
|
|
C 0 0 0 0.000000000000 0.00000000 0.00000000
|
|
C 1 0 0 2.533517563783 0.00000000 0.00000000
|
|
H 1 2 0 2.083380802666 121.74230675 0.00000000
|
|
H 1 2 3 2.083309696036 121.73514641 179.99650350
|
|
H 2 1 3 2.083457445813 121.63490351 180.00007043
|
|
H 2 1 3 2.083319845263 121.79335541 0.00000000
|
|
|
|
---------------------
|
|
BASIS SET INFORMATION
|
|
---------------------
|
|
There are 2 groups of distinct atoms
|
|
|
|
Group 1 Type C : 15s10p4d2f1g contracted to 5s8p4d2f1g pattern {93111/31111111/1111/11/1}
|
|
Group 2 Type H : 9s5p2d1f contracted to 4s4p2d1f pattern {6111/2111/11/1}
|
|
|
|
Atom 0C basis set group => 1
|
|
Atom 1C basis set group => 1
|
|
Atom 2H basis set group => 2
|
|
Atom 3H basis set group => 2
|
|
Atom 4H basis set group => 2
|
|
Atom 5H basis set group => 2
|
|
---------------------------------
|
|
AUXILIARY/J BASIS SET INFORMATION
|
|
---------------------------------
|
|
There are 2 groups of distinct atoms
|
|
|
|
Group 1 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111}
|
|
Group 2 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111}
|
|
|
|
Atom 0C basis set group => 1
|
|
Atom 1C basis set group => 1
|
|
Atom 2H basis set group => 2
|
|
Atom 3H basis set group => 2
|
|
Atom 4H basis set group => 2
|
|
Atom 5H basis set group => 2
|
|
---------------------------------
|
|
AUXILIARY/C BASIS SET INFORMATION
|
|
---------------------------------
|
|
There are 2 groups of distinct atoms
|
|
|
|
Group 1 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111}
|
|
Group 2 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111}
|
|
|
|
Atom 0C basis set group => 1
|
|
Atom 1C basis set group => 1
|
|
Atom 2H basis set group => 2
|
|
Atom 3H basis set group => 2
|
|
Atom 4H basis set group => 2
|
|
Atom 5H basis set group => 2
|
|
----------------------------------
|
|
AUXILIARY/JK BASIS SET INFORMATION
|
|
----------------------------------
|
|
There are 2 groups of distinct atoms
|
|
|
|
Group 1 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111}
|
|
Group 2 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111}
|
|
|
|
Atom 0C basis set group => 1
|
|
Atom 1C basis set group => 1
|
|
Atom 2H basis set group => 2
|
|
Atom 3H basis set group => 2
|
|
Atom 4H basis set group => 2
|
|
Atom 5H basis set group => 2
|
|
---------------------------------
|
|
AUXILIARY/X BASIS SET INFORMATION
|
|
---------------------------------
|
|
There are 2 groups of distinct atoms
|
|
|
|
Group 1 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111}
|
|
Group 2 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111}
|
|
|
|
Atom 0C basis set group => 1
|
|
Atom 1C basis set group => 1
|
|
Atom 2H basis set group => 2
|
|
Atom 3H basis set group => 2
|
|
Atom 4H basis set group => 2
|
|
Atom 5H basis set group => 2
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
------------------------------------------------------------------------------
|
|
ORCA STARTUP CALCULATIONS
|
|
-- RI-GTO INTEGRALS CHOSEN --
|
|
------------------------------------------------------------------------------
|
|
------------------------------------------------------------------------------
|
|
___
|
|
/ \ - P O W E R E D B Y -
|
|
/ \
|
|
| | | _ _ __ _____ __ __
|
|
| | | | | | | / \ | _ \ | | / |
|
|
\ \/ | | | | / \ | | | | | | / /
|
|
/ \ \ | |__| | / /\ \ | |_| | | |/ /
|
|
| | | | __ | / /__\ \ | / | \
|
|
| | | | | | | | __ | | \ | |\ \
|
|
\ / | | | | | | | | | |\ \ | | \ \
|
|
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
|
|
|
|
- O R C A' S B I G F R I E N D -
|
|
&
|
|
- I N T E G R A L F E E D E R -
|
|
|
|
v1 FN, 2020, v2 2021, v3 2022-2024
|
|
------------------------------------------------------------------------------
|
|
|
|
|
|
----------------------
|
|
SHARK INTEGRAL PACKAGE
|
|
----------------------
|
|
|
|
Number of atoms ... 6
|
|
Number of basis functions ... 276
|
|
Number of shells ... 84
|
|
Maximum angular momentum ... 4
|
|
Integral batch strategy ... SHARK/LIBINT Hybrid
|
|
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
|
|
Printlevel ... 1
|
|
Contraction scheme used ... SEGMENTED contraction
|
|
Prescreening option ... SCHWARTZ
|
|
Thresh ... 2.500e-11
|
|
Tcut ... 2.500e-12
|
|
Tpresel ... 2.500e-12
|
|
Coulomb Range Separation ... NOT USED
|
|
Exchange Range Separation ... NOT USED
|
|
Multipole approximations ... NOT USED
|
|
Finite Nucleus Model ... NOT USED
|
|
CABS basis ... NOT available
|
|
Auxiliary Coulomb fitting basis ... AVAILABLE
|
|
# of basis functions in Aux-J ... 1200
|
|
# of shells in Aux-J ... 288
|
|
Maximum angular momentum in Aux-J ... 5
|
|
Auxiliary J/K fitting basis ... AVAILABLE
|
|
# of basis functions in Aux-JK ... 1200
|
|
# of shells in Aux-JK ... 288
|
|
Maximum angular momentum in Aux-JK ... 5
|
|
Auxiliary Correlation fitting basis ... AVAILABLE
|
|
# of basis functions in Aux-C ... 1200
|
|
# of shells in Aux-C ... 288
|
|
Maximum angular momentum in Aux-C ... 5
|
|
Auxiliary 'external' fitting basis ... NOT available
|
|
|
|
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 84
|
|
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
|
|
Shell pair information
|
|
Shell pair cut-off parameter TPreSel ... 2.5e-12
|
|
Total number of shell pairs ... 3570
|
|
Shell pairs after pre-screening ... 3503
|
|
Total number of primitive shell pairs ... 8926
|
|
Primitive shell pairs kept ... 7459
|
|
la=0 lb=0: 350 shell pairs
|
|
la=1 lb=0: 824 shell pairs
|
|
la=1 lb=1: 502 shell pairs
|
|
la=2 lb=0: 416 shell pairs
|
|
la=2 lb=1: 500 shell pairs
|
|
la=2 lb=2: 134 shell pairs
|
|
la=3 lb=0: 208 shell pairs
|
|
la=3 lb=1: 244 shell pairs
|
|
la=3 lb=2: 124 shell pairs
|
|
la=3 lb=3: 34 shell pairs
|
|
la=4 lb=0: 52 shell pairs
|
|
la=4 lb=1: 64 shell pairs
|
|
la=4 lb=2: 32 shell pairs
|
|
la=4 lb=3: 16 shell pairs
|
|
la=4 lb=4: 3 shell pairs
|
|
|
|
Checking whether 4 symmetric matrices of dimension 276 fit in memory
|
|
:Max Core in MB = 4096.00
|
|
MB in use = 11.09
|
|
MB left = 4084.91
|
|
MB needed = 1.17
|
|
Data fit in memory = YES
|
|
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec)
|
|
Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 0.0 sec)
|
|
Calculating RI/C V-Matrix + Cholesky decomp.... done ( 0.1 sec)
|
|
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 32.998199432698 Eh
|
|
|
|
Diagonalization of the overlap matrix:
|
|
Smallest eigenvalue ... 6.271e-05
|
|
Time for diagonalization ... 0.013 sec
|
|
Threshold for overlap eigenvalues ... 1.000e-07
|
|
Number of eigenvalues below threshold ... 0
|
|
Time for construction of square roots ... 0.015 sec
|
|
Total time needed ... 0.033 sec
|
|
|
|
-------------------
|
|
DFT GRID GENERATION
|
|
-------------------
|
|
|
|
General Integration Accuracy IntAcc ... 4.388
|
|
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
|
|
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
|
|
Angular grid pruning method GridPruning ... 4 (adaptive)
|
|
Weight generation scheme WeightScheme... mBecke (2022)
|
|
Basis function cutoff BFCut ... 1.0000e-11
|
|
Integration weight cutoff WCut ... 1.0000e-14
|
|
Partially contracted basis set ... off
|
|
Rotationally invariant grid construction ... off
|
|
Angular grids for H and He will be reduced by one unit
|
|
Diffuse basis detected: some atoms will have their outermost
|
|
angular grid increased by 1.
|
|
|
|
Total number of grid points ... 26781
|
|
Total number of batches ... 422
|
|
Average number of points per batch ... 63
|
|
Average number of grid points per atom ... 4464
|
|
Grids setup in 0.2 sec
|
|
Initializing property integral containers ... done ( 0.0 sec)
|
|
|
|
SHARK setup successfully completed in 0.6 seconds
|
|
|
|
Maximum memory used throughout the entire STARTUP-calculation: 32.5 MB
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
-------------------------------------------------------------------------------
|
|
ORCA GUESS
|
|
Start orbitals & Density for SCF / CASSCF
|
|
-------------------------------------------------------------------------------
|
|
|
|
------------
|
|
SCF SETTINGS
|
|
------------
|
|
Hamiltonian:
|
|
Density Functional Method .... DFT(GTOs)
|
|
Exchange Functional Exchange .... TPSS
|
|
Correlation Functional Correlation .... TPSS
|
|
LDA part of GGA corr. LDAOpt .... PW91-LDA
|
|
Gradients option PostSCFGGA .... off
|
|
NL short-range parameter .... 5.000000
|
|
RI-approximation to the Coulomb term is turned on
|
|
Number of AuxJ basis functions .... 1200
|
|
|
|
|
|
General Settings:
|
|
Integral files IntName .... orca_nmr
|
|
Hartree-Fock type HFTyp .... RHF
|
|
Total Charge Charge .... 0
|
|
Multiplicity Mult .... 1
|
|
Number of Electrons NEL .... 16
|
|
Basis Dimension Dim .... 276
|
|
Nuclear Repulsion ENuc .... 32.9981994327 Eh
|
|
|
|
Convergence Acceleration:
|
|
AO-DIIS CNVDIIS .... on
|
|
Start iteration DIISMaxIt .... 12
|
|
Startup error DIISStart .... 0.200000
|
|
# of expansion vecs DIISMaxEq .... 5
|
|
Bias factor DIISBfac .... 1.050
|
|
Max. coefficient DIISMaxC .... 10.000
|
|
MO-DIIS CNVKDIIS .... off
|
|
Trust-Rad. Augm. Hess. CNVTRAH .... auto
|
|
Auto Start mean grad. ratio tolernc. .... 1.125000
|
|
Auto Start start iteration .... 50
|
|
Auto Start num. interpolation iter. .... 10
|
|
Max. Number of Micro iterations .... 24
|
|
Max. Number of Macro iterations .... Maxiter - #DIIS iter
|
|
Number of Davidson start vectors .... 2
|
|
Converg. threshold (grad. norm) .... 1.000e-05
|
|
Grad. Scal. Fac. for Micro threshold .... 0.100
|
|
Minimum threshold for Micro iter. .... 1.000e-02
|
|
NR start threshold (gradient norm) .... 1.000e-04
|
|
Initial trust radius .... 0.400
|
|
Minimum AH scaling param. (alpha) .... 1.000
|
|
Maximum AH scaling param. (alpha) .... 1000.000
|
|
Quad. conv. algorithm .... NR
|
|
White noise on init. David. guess .... on
|
|
Maximum white noise .... 0.010
|
|
Pseudo random numbers .... off
|
|
Inactive MOs .... canonical
|
|
Orbital update algorithm .... Taylor
|
|
Preconditioner .... Diag
|
|
Full preconditioner red. dimension .... 250
|
|
SOSCF CNVSOSCF .... on
|
|
Start iteration SOSCFMaxIt .... 150
|
|
Startup grad/error SOSCFStart .... 0.003300
|
|
Hessian update SOSCFHessUp .... L-BFGS
|
|
Autom. constraints SOSCFAutoConstrain .... off
|
|
Level Shifting CNVShift .... on
|
|
Level shift para. LevelShift .... 0.2500
|
|
Turn off err/grad. ShiftErr .... 0.0010
|
|
Zerner damping CNVZerner .... off
|
|
Static damping CNVDamp .... on
|
|
Fraction old density DampFac .... 0.7000
|
|
Max. Damping (<1) DampMax .... 0.9800
|
|
Min. Damping (>=0) DampMin .... 0.0000
|
|
Turn off err/grad. DampErr .... 0.1000
|
|
|
|
SCF Procedure:
|
|
Maximum # iterations MaxIter .... 125
|
|
SCF integral mode SCFMode .... Direct
|
|
Integral package .... SHARK and LIBINT hybrid scheme
|
|
Reset frequency DirectResetFreq .... 20
|
|
Integral Threshold Thresh .... 2.500e-11 Eh
|
|
Primitive CutOff TCut .... 2.500e-12 Eh
|
|
|
|
Convergence Tolerance:
|
|
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
|
|
Convergence forced ConvForced .... 0
|
|
Energy Change TolE .... 1.000e-08 Eh
|
|
1-El. energy change .... 1.000e-05 Eh
|
|
Orbital Gradient TolG .... 1.000e-05
|
|
Orbital Rotation angle TolX .... 1.000e-05
|
|
DIIS Error TolErr .... 5.000e-07
|
|
|
|
------------------------------
|
|
INITIAL GUESS: MODEL POTENTIAL
|
|
------------------------------
|
|
Loading Hartree-Fock densities ... done
|
|
Calculating cut-offs ... done
|
|
Initializing the effective Hamiltonian ... done
|
|
Setting up the integral package (SHARK) ... done
|
|
Starting the Coulomb interaction ... done ( 0.0 sec)
|
|
Making the grid ... done ( 0.1 sec)
|
|
Mapping shells ... done
|
|
Starting the XC term evaluation ... done ( 0.0 sec)
|
|
promolecular density results
|
|
# of electrons = 15.998999959
|
|
EX = -11.338964877
|
|
EC = -0.486834323
|
|
EX+EC = -11.825799200
|
|
Transforming the Hamiltonian ... done ( 0.0 sec)
|
|
Diagonalizing the Hamiltonian ... done ( 0.0 sec)
|
|
Back transforming the eigenvectors ... done ( 0.0 sec)
|
|
Now organizing SCF variables ... done
|
|
------------------
|
|
INITIAL GUESS DONE ( 0.1 sec)
|
|
------------------
|
|
**** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) ****
|
|
Finished Guess after 0.7 sec
|
|
Maximum memory used throughout the entire GUESS-calculation: 18.3 MB
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
|
|
-------------------------------------------------------------------------------------------
|
|
ORCA LEAN-SCF
|
|
memory conserving SCF solver
|
|
-------------------------------------------------------------------------------------------
|
|
|
|
----------------------------------------D-I-I-S--------------------------------------------
|
|
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
|
|
-------------------------------------------------------------------------------------------
|
|
*** Starting incremental Fock matrix formation ***
|
|
1 -78.5619191309586427 0.00e+00 1.40e-03 2.00e-02 1.69e-01 0.700 0.2
|
|
2 -78.5990228499399564 -3.71e-02 1.00e-03 1.11e-02 8.34e-02 0.700 0.2
|
|
***Turning on AO-DIIS***
|
|
3 -78.6130639909585085 -1.40e-02 6.29e-04 7.93e-03 2.70e-02 0.700 0.3
|
|
4 -78.6209276142108990 -7.86e-03 1.47e-03 2.36e-02 1.43e-02 0.000 0.6
|
|
5 -78.6383784176178295 -1.75e-02 1.56e-04 1.51e-03 6.45e-03 0.000 0.5
|
|
*** Initializing SOSCF ***
|
|
---------------------------------------S-O-S-C-F--------------------------------------
|
|
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
|
|
--------------------------------------------------------------------------------------
|
|
6 -78.6385451250164067 -1.67e-04 5.83e-05 7.18e-04 1.70e-03 0.2
|
|
*** Restarting incremental Fock matrix formation ***
|
|
7 -78.6385563249090609 -1.12e-05 4.85e-05 4.46e-04 4.44e-04 0.2
|
|
8 -78.6385571457755503 -8.21e-07 1.33e-05 1.41e-04 1.92e-04 0.3
|
|
9 -78.6385577149265202 -5.69e-07 9.19e-06 7.29e-05 5.73e-05 0.3
|
|
10 -78.6385577781730092 -6.32e-08 1.36e-06 1.23e-05 1.17e-05 0.3
|
|
11 -78.6385577749046405 3.27e-09 4.12e-07 5.30e-06 4.63e-06 0.3
|
|
**** Energy Check signals convergence ****
|
|
|
|
*****************************************************
|
|
* SUCCESS *
|
|
* SCF CONVERGED AFTER 11 CYCLES *
|
|
*****************************************************
|
|
|
|
**** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) ****
|
|
|
|
----------------
|
|
TOTAL SCF ENERGY
|
|
----------------
|
|
|
|
Total Energy : -78.63855777432781 Eh -2139.86395 eV
|
|
|
|
Components:
|
|
Nuclear Repulsion : 32.99819943269802 Eh 897.92666 eV
|
|
Electronic Energy : -111.63675720702582 Eh -3037.79060 eV
|
|
One Electron Energy: -169.63547946570617 Eh -4616.01607 eV
|
|
Two Electron Energy: 57.99872225868035 Eh 1578.22547 eV
|
|
|
|
Virial components:
|
|
Potential Energy : -156.77409535531751 Eh -4266.04002 eV
|
|
Kinetic Energy : 78.13553758098972 Eh 2126.17607 eV
|
|
Virial Ratio : 2.00643779013892
|
|
|
|
DFT components:
|
|
N(Alpha) : 8.000002540377 electrons
|
|
N(Beta) : 8.000002540377 electrons
|
|
N(Total) : 16.000005080754 electrons
|
|
E(X) : -11.798475588494 Eh
|
|
E(C) : -0.494032060997 Eh
|
|
E(XC) : -12.292507649492 Eh
|
|
|
|
---------------
|
|
SCF CONVERGENCE
|
|
---------------
|
|
|
|
Last Energy change ... -3.2684e-09 Tolerance : 1.0000e-08
|
|
Last MAX-Density change ... 5.2970e-06 Tolerance : 1.0000e-07
|
|
Last RMS-Density change ... 4.1228e-07 Tolerance : 5.0000e-09
|
|
Last DIIS Error ... 1.7007e-03 Tolerance : 5.0000e-07
|
|
Last Orbital Gradient ... 4.6284e-06 Tolerance : 1.0000e-05
|
|
Last Orbital Rotation ... 1.7673e-05 Tolerance : 1.0000e-05
|
|
|
|
|
|
----------------
|
|
ORBITAL ENERGIES
|
|
----------------
|
|
|
|
NO OCC E(Eh) E(eV)
|
|
0 2.0000 -9.994733 -271.9705
|
|
1 2.0000 -9.994088 -271.9530
|
|
2 2.0000 -0.703480 -19.1427
|
|
3 2.0000 -0.533932 -14.5290
|
|
4 2.0000 -0.425873 -11.5886
|
|
5 2.0000 -0.378510 -10.2998
|
|
6 2.0000 -0.320686 -8.7263
|
|
7 2.0000 -0.247083 -6.7235
|
|
8 0.0000 -0.033318 -0.9066
|
|
9 0.0000 0.008972 0.2441
|
|
10 0.0000 0.027758 0.7553
|
|
11 0.0000 0.029899 0.8136
|
|
12 0.0000 0.069117 1.8808
|
|
13 0.0000 0.072724 1.9789
|
|
14 0.0000 0.083071 2.2605
|
|
15 0.0000 0.126445 3.4408
|
|
16 0.0000 0.133911 3.6439
|
|
17 0.0000 0.135335 3.6827
|
|
18 0.0000 0.148346 4.0367
|
|
*Only the first 10 virtual orbitals were printed.
|
|
|
|
********************************
|
|
* MULLIKEN POPULATION ANALYSIS *
|
|
********************************
|
|
|
|
-----------------------
|
|
MULLIKEN ATOMIC CHARGES
|
|
-----------------------
|
|
0 C : -0.206533
|
|
1 C : -0.206633
|
|
2 H : 0.102959
|
|
3 H : 0.103598
|
|
4 H : 0.103074
|
|
5 H : 0.103535
|
|
Sum of atomic charges: 0.0000000
|
|
|
|
--------------------------------
|
|
MULLIKEN REDUCED ORBITAL CHARGES
|
|
--------------------------------
|
|
0 C s : 3.199714 s : 3.199714
|
|
pz : 0.948968 p : 2.938866
|
|
px : 0.947906
|
|
py : 1.041991
|
|
dz2 : 0.003795 d : 0.061960
|
|
dxz : 0.013433
|
|
dyz : 0.000038
|
|
dx2y2 : 0.013750
|
|
dxy : 0.030943
|
|
f0 : 0.000598 f : 0.005513
|
|
f+1 : 0.000750
|
|
f-1 : 0.000802
|
|
f+2 : 0.000780
|
|
f-2 : 0.000007
|
|
f+3 : 0.001009
|
|
f-3 : 0.001567
|
|
g0 : 0.000016 g : 0.000481
|
|
g+1 : 0.000064
|
|
g-1 : 0.000000
|
|
g+2 : 0.000047
|
|
g-2 : 0.000026
|
|
g+3 : 0.000065
|
|
g-3 : 0.000001
|
|
g+4 : 0.000123
|
|
g-4 : 0.000140
|
|
|
|
1 C s : 3.199774 s : 3.199774
|
|
pz : 0.949043 p : 2.938913
|
|
px : 0.947907
|
|
py : 1.041963
|
|
dz2 : 0.003793 d : 0.061949
|
|
dxz : 0.013433
|
|
dyz : 0.000037
|
|
dx2y2 : 0.013775
|
|
dxy : 0.030911
|
|
f0 : 0.000598 f : 0.005514
|
|
f+1 : 0.000749
|
|
f-1 : 0.000802
|
|
f+2 : 0.000780
|
|
f-2 : 0.000007
|
|
f+3 : 0.001009
|
|
f-3 : 0.001568
|
|
g0 : 0.000016 g : 0.000481
|
|
g+1 : 0.000064
|
|
g-1 : 0.000000
|
|
g+2 : 0.000047
|
|
g-2 : 0.000026
|
|
g+3 : 0.000065
|
|
g-3 : 0.000001
|
|
g+4 : 0.000123
|
|
g-4 : 0.000140
|
|
|
|
2 H s : 0.847344 s : 0.847344
|
|
pz : 0.016733 p : 0.045128
|
|
px : 0.012319
|
|
py : 0.016076
|
|
dz2 : 0.000522 d : 0.004485
|
|
dxz : 0.000405
|
|
dyz : 0.000869
|
|
dx2y2 : 0.001445
|
|
dxy : 0.001244
|
|
f0 : 0.000001 f : 0.000084
|
|
f+1 : 0.000008
|
|
f-1 : 0.000025
|
|
f+2 : -0.000000
|
|
f-2 : 0.000000
|
|
f+3 : 0.000055
|
|
f-3 : -0.000005
|
|
|
|
3 H s : 0.846786 s : 0.846786
|
|
pz : 0.016740 p : 0.045052
|
|
px : 0.012817
|
|
py : 0.015495
|
|
dz2 : 0.000521 d : 0.004480
|
|
dxz : 0.000497
|
|
dyz : 0.000777
|
|
dx2y2 : 0.001467
|
|
dxy : 0.001217
|
|
f0 : 0.000001 f : 0.000084
|
|
f+1 : 0.000010
|
|
f-1 : 0.000023
|
|
f+2 : -0.000000
|
|
f-2 : 0.000000
|
|
f+3 : 0.000053
|
|
f-3 : -0.000003
|
|
|
|
4 H s : 0.847236 s : 0.847236
|
|
pz : 0.016742 p : 0.045122
|
|
px : 0.012302
|
|
py : 0.016078
|
|
dz2 : 0.000521 d : 0.004484
|
|
dxz : 0.000403
|
|
dyz : 0.000871
|
|
dx2y2 : 0.001446
|
|
dxy : 0.001243
|
|
f0 : 0.000001 f : 0.000084
|
|
f+1 : 0.000008
|
|
f-1 : 0.000025
|
|
f+2 : -0.000000
|
|
f-2 : 0.000000
|
|
f+3 : 0.000055
|
|
f-3 : -0.000005
|
|
|
|
5 H s : 0.846835 s : 0.846835
|
|
pz : 0.016737 p : 0.045065
|
|
px : 0.012835
|
|
py : 0.015493
|
|
dz2 : 0.000522 d : 0.004481
|
|
dxz : 0.000498
|
|
dyz : 0.000776
|
|
dx2y2 : 0.001466
|
|
dxy : 0.001219
|
|
f0 : 0.000001 f : 0.000084
|
|
f+1 : 0.000010
|
|
f-1 : 0.000023
|
|
f+2 : -0.000000
|
|
f-2 : 0.000000
|
|
f+3 : 0.000053
|
|
f-3 : -0.000003
|
|
|
|
|
|
|
|
*******************************
|
|
* LOEWDIN POPULATION ANALYSIS *
|
|
*******************************
|
|
|
|
----------------------
|
|
LOEWDIN ATOMIC CHARGES
|
|
----------------------
|
|
0 C : 0.201640
|
|
1 C : 0.201634
|
|
2 H : -0.100854
|
|
3 H : -0.100791
|
|
4 H : -0.100811
|
|
5 H : -0.100817
|
|
|
|
-------------------------------
|
|
LOEWDIN REDUCED ORBITAL CHARGES
|
|
-------------------------------
|
|
0 C s : 2.586294 s : 2.586294
|
|
pz : 0.780547 p : 2.798166
|
|
px : 1.033012
|
|
py : 0.984607
|
|
dz2 : 0.029402 d : 0.374894
|
|
dxz : 0.047858
|
|
dyz : 0.000181
|
|
dx2y2 : 0.093286
|
|
dxy : 0.204167
|
|
f0 : 0.000745 f : 0.036677
|
|
f+1 : 0.004364
|
|
f-1 : 0.003407
|
|
f+2 : 0.005974
|
|
f-2 : 0.000055
|
|
f+3 : 0.010530
|
|
f-3 : 0.011603
|
|
g0 : 0.000133 g : 0.002328
|
|
g+1 : 0.000462
|
|
g-1 : 0.000002
|
|
g+2 : 0.000379
|
|
g-2 : 0.000484
|
|
g+3 : 0.000027
|
|
g-3 : 0.000002
|
|
g+4 : 0.000285
|
|
g-4 : 0.000554
|
|
|
|
1 C s : 2.586313 s : 2.586313
|
|
pz : 0.780607 p : 2.798236
|
|
px : 1.033005
|
|
py : 0.984625
|
|
dz2 : 0.029392 d : 0.374811
|
|
dxz : 0.047843
|
|
dyz : 0.000182
|
|
dx2y2 : 0.093371
|
|
dxy : 0.204023
|
|
f0 : 0.000745 f : 0.036679
|
|
f+1 : 0.004362
|
|
f-1 : 0.003409
|
|
f+2 : 0.005976
|
|
f-2 : 0.000055
|
|
f+3 : 0.010524
|
|
f-3 : 0.011608
|
|
g0 : 0.000133 g : 0.002327
|
|
g+1 : 0.000462
|
|
g-1 : 0.000002
|
|
g+2 : 0.000380
|
|
g-2 : 0.000483
|
|
g+3 : 0.000027
|
|
g-3 : 0.000002
|
|
g+4 : 0.000284
|
|
g-4 : 0.000555
|
|
|
|
2 H s : 0.797681 s : 0.797681
|
|
pz : 0.063374 p : 0.240310
|
|
px : 0.068279
|
|
py : 0.108657
|
|
dz2 : 0.005202 d : 0.061254
|
|
dxz : 0.005103
|
|
dyz : 0.013229
|
|
dx2y2 : 0.019553
|
|
dxy : 0.018167
|
|
f0 : 0.000190 f : 0.001610
|
|
f+1 : 0.000073
|
|
f-1 : 0.000147
|
|
f+2 : 0.000056
|
|
f-2 : 0.000263
|
|
f+3 : 0.000344
|
|
f-3 : 0.000536
|
|
|
|
3 H s : 0.797619 s : 0.797619
|
|
pz : 0.063417 p : 0.240301
|
|
px : 0.072467
|
|
py : 0.104418
|
|
dz2 : 0.005213 d : 0.061261
|
|
dxz : 0.006398
|
|
dyz : 0.011940
|
|
dx2y2 : 0.020374
|
|
dxy : 0.017336
|
|
f0 : 0.000190 f : 0.001611
|
|
f+1 : 0.000084
|
|
f-1 : 0.000137
|
|
f+2 : 0.000025
|
|
f-2 : 0.000295
|
|
f+3 : 0.000344
|
|
f-3 : 0.000536
|
|
|
|
4 H s : 0.797596 s : 0.797596
|
|
pz : 0.063401 p : 0.240337
|
|
px : 0.068209
|
|
py : 0.108726
|
|
dz2 : 0.005203 d : 0.061269
|
|
dxz : 0.005077
|
|
dyz : 0.013263
|
|
dx2y2 : 0.019533
|
|
dxy : 0.018193
|
|
f0 : 0.000191 f : 0.001610
|
|
f+1 : 0.000073
|
|
f-1 : 0.000147
|
|
f+2 : 0.000057
|
|
f-2 : 0.000262
|
|
f+3 : 0.000345
|
|
f-3 : 0.000536
|
|
|
|
5 H s : 0.797702 s : 0.797702
|
|
pz : 0.063407 p : 0.240259
|
|
px : 0.072515
|
|
py : 0.104337
|
|
dz2 : 0.005212 d : 0.061245
|
|
dxz : 0.006414
|
|
dyz : 0.011923
|
|
dx2y2 : 0.020376
|
|
dxy : 0.017320
|
|
f0 : 0.000190 f : 0.001610
|
|
f+1 : 0.000084
|
|
f-1 : 0.000137
|
|
f+2 : 0.000025
|
|
f-2 : 0.000295
|
|
f+3 : 0.000344
|
|
f-3 : 0.000535
|
|
|
|
|
|
|
|
*****************************
|
|
* MAYER POPULATION ANALYSIS *
|
|
*****************************
|
|
|
|
NA - Mulliken gross atomic population
|
|
ZA - Total nuclear charge
|
|
QA - Mulliken gross atomic charge
|
|
VA - Mayer's total valence
|
|
BVA - Mayer's bonded valence
|
|
FA - Mayer's free valence
|
|
|
|
ATOM NA ZA QA VA BVA FA
|
|
0 C 6.2065 6.0000 -0.2065 3.9140 3.9140 -0.0000
|
|
1 C 6.2066 6.0000 -0.2066 3.9140 3.9140 0.0000
|
|
2 H 0.8970 1.0000 0.1030 1.0362 1.0362 -0.0000
|
|
3 H 0.8964 1.0000 0.1036 1.0359 1.0359 -0.0000
|
|
4 H 0.8969 1.0000 0.1031 1.0361 1.0361 0.0000
|
|
5 H 0.8965 1.0000 0.1035 1.0359 1.0359 0.0000
|
|
|
|
Mayer bond orders larger than 0.100000
|
|
B( 0-C , 1-C ) : 1.8845 B( 0-C , 2-H ) : 1.0027 B( 0-C , 3-H ) : 1.0025
|
|
B( 1-C , 4-H ) : 1.0027 B( 1-C , 5-H ) : 1.0025
|
|
|
|
-------
|
|
TIMINGS
|
|
-------
|
|
|
|
Total SCF time: 0 days 0 hours 0 min 4 sec
|
|
|
|
Total time .... 4.144 sec
|
|
Sum of individual times .... 3.909 sec ( 94.3%)
|
|
|
|
SCF preparation .... 0.480 sec ( 11.6%)
|
|
Fock matrix formation .... 2.856 sec ( 68.9%)
|
|
Startup .... 0.004 sec ( 0.1% of F)
|
|
Split-RI-J .... 1.303 sec ( 45.6% of F)
|
|
XC integration .... 1.698 sec ( 59.5% of F)
|
|
XC Preparation .... 0.000 sec ( 0.0% of XC)
|
|
Basis function eval. .... 0.146 sec ( 8.6% of XC)
|
|
Density eval. .... 0.387 sec ( 22.8% of XC)
|
|
XC-Functional eval. .... 0.028 sec ( 1.7% of XC)
|
|
XC-Potential eval. .... 0.635 sec ( 37.4% of XC)
|
|
Diagonalization .... 0.000 sec ( 0.0%)
|
|
Density matrix formation .... 0.040 sec ( 1.0%)
|
|
Total Energy calculation .... 0.122 sec ( 3.0%)
|
|
Population analysis .... 0.032 sec ( 0.8%)
|
|
Orbital Transformation .... 0.046 sec ( 1.1%)
|
|
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
|
|
DIIS solution .... 0.173 sec ( 4.2%)
|
|
SOSCF solution .... 0.159 sec ( 3.8%)
|
|
Finished LeanSCF after 4.2 sec
|
|
|
|
Maximum memory used throughout the entire LEANSCF-calculation: 17.8 MB
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
|
|
------------------------------------------------------------------------------
|
|
ORCA PROPERTY INTEGRAL CALCULATIONS
|
|
------------------------------------------------------------------------------
|
|
|
|
GBWName ... orca_nmr.gbw
|
|
Number of atoms ... 6
|
|
Number of basis functions ... 276
|
|
Max core memory ... 4096 MB
|
|
|
|
Dipole integrals ... YES
|
|
Quadrupole integrals ... NO
|
|
Linear momentum integrals ... NO
|
|
Angular momentum integrals ... NO
|
|
Higher moments length integrals ... NO
|
|
Higher moments velocity integrals ... NO
|
|
Kinetic energy integrals ... NO
|
|
GIAO right hand sides ... YES
|
|
GIAO dipole derivative integrals ... NO
|
|
SOC integrals ... NO
|
|
EPR diamagnetic integrals (GIAO) ... NO
|
|
EPR gauge integrals ... NO
|
|
Field gradient integrals ... NO ( 0 nuclei)
|
|
Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei)
|
|
Contact density integrals ... NO ( 0 nuclei)
|
|
Nucleus-orbit integrals ... NO ( 0 nuclei)
|
|
Geometric perturbations ... NO ( 6 nuclei)
|
|
|
|
Tau option for meta-GGA DFT with GIAOs ... Dobson
|
|
Choice of electric origin ... Center of mass
|
|
Position of electric origin ... ( -0.0002, -0.0004, 0.0000)
|
|
Choice of magnetic origin ... GIAO
|
|
Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000)
|
|
|
|
Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec)
|
|
|
|
Calculating integrals ... GIAO Right Hand Sides
|
|
-> RI used in SCF. Same chosen for GIAO calculation.
|
|
One-electron GIAO integrals (SHARK) ... done ( 0.0 sec)
|
|
Calculating G(B)[P] ... (RI-J: SHARK-ok) (copy J to G-ok) => dG/dB done ( 1.0 sec)
|
|
DFT XC-terms ... done ( 2.6 sec)
|
|
Extracting occupied and virtual blocks ...
|
|
Operator 0 NO= 8 NV= 268
|
|
Transforming and RHS contribution ... done
|
|
Adding eps_i * S(B)_ai terms ... done
|
|
Projecting overlap derivatives ... done ( 0.0 sec)
|
|
Recalculating density on grid ... done ( 0.1 sec)
|
|
Calculating the xc-kernel ... done ( 0.1 sec)
|
|
Building VXC[dS/dB_ij] ... done ( 0.9 sec)
|
|
Transforming to MO basis ... done
|
|
Summing VXC[dS/dB_ij] into RHS contribs.... done
|
|
GIAO Right hand sides done ( 4.8 sec)
|
|
|
|
|
|
Property integrals calculated in 4.8 sec
|
|
|
|
Maximum memory used throughout the entire PROPINT-calculation: 31.8 MB
|
|
|
|
------------------------- --------------------
|
|
FINAL SINGLE POINT ENERGY -78.638557774328
|
|
------------------------- --------------------
|
|
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
------------------------------------------------------------------------------
|
|
ORCA SCF RESPONSE CALCULATION
|
|
------------------------------------------------------------------------------
|
|
|
|
GBWName ... orca_nmr.gbw
|
|
Number of atoms ... 6
|
|
Number of basis functions ... 276
|
|
Max core memory ... 4096 MB
|
|
|
|
Electric field perturbation ... NO
|
|
Quadrupolar field perturbation ... NO
|
|
Magnetic field perturbation (no GIAO) ... NO
|
|
Magnetic field perturbation (with GIAO) ... YES
|
|
Linear momentum (velocity) perturbation ... NO
|
|
Spin-orbit coupling perturbation ... NO
|
|
Choice of electric origin ... Center of mass
|
|
Position of electric origin ... -0.000209 -0.000414 0.000010
|
|
Choice of magnetic origin ... GIAO
|
|
Position of magnetic origin ... 0.000000 0.000000 0.000000
|
|
Nuclear geometric perturbations ... NO ( 18 perturbations)
|
|
Nucleus-orbit perturbations ... NO ( 0 perturbations)
|
|
Spin-dipole/Fermi contact perturbations ... NO ( 0 perturbations)
|
|
|
|
Total number of real perturbations ... 0
|
|
Total number of imaginary perturbations ... 3
|
|
Total number of triplet perturbations ... 0
|
|
Total number of SOC perturbations ... 0
|
|
|
|
Using XC Grid ... (orca_nmr.grid_cpscf.tmp)
|
|
Recalculating density on grid ... (orca_nmr.grho_cpscf0.tmp) done
|
|
Calculating the xc-kernel ... (orca_nmr.fxc_cpscf0.tmp) done
|
|
|
|
***************************
|
|
* IMAGINARY PERTURBATIONS *
|
|
***************************
|
|
|
|
|
|
|
|
-------------------
|
|
SHARK CP-SCF DRIVER
|
|
-------------------
|
|
|
|
Dimension of the orbital basis ... 276
|
|
Dimension of the CPSCF-problem ... 2144
|
|
Number of operators ... 1
|
|
Max. number of iterations ... 128
|
|
Convergence Tolerance ... 1.0e-04
|
|
Number of perturbations ... 3
|
|
Perturbation type ... IMAGINARY
|
|
|
|
----------------------------
|
|
POPLE LINEAR EQUATION SOLVER
|
|
----------------------------
|
|
|
|
ITERATION 0: ||err||_max = 3.6291e-02 ( 0.4 sec 0/ 3 done)
|
|
ITERATION 1: ||err||_max = 3.1637e-04 ( 0.4 sec 0/ 3 done)
|
|
ITERATION 2: ||err||_max = 5.4937e-06 ( 0.5 sec 3/ 3 done)
|
|
|
|
CP-SCF equations solved in 1.3 sec
|
|
Response densities calculated in 0.0 sec
|
|
|
|
Maximum memory used throughout the entire SCFRESP-calculation: 21.4 MB
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
|
|
------------------------------------------------------------------------------
|
|
ORCA PROPERTY CALCULATIONS
|
|
------------------------------------------------------------------------------
|
|
|
|
GBWName ... orca_nmr.gbw
|
|
Number of atoms ... 6
|
|
Number of basis functions ... 276
|
|
Max core memory ... 4096 MB
|
|
|
|
Electric properties:
|
|
Dipole moment ... YES
|
|
Quadrupole moment ... NO
|
|
Static polarizability (Dipole/Dipole) ... NO
|
|
Static polarizability (Dipole/Quad.) ... NO
|
|
Static polarizability (Quad./Quad.) ... NO
|
|
Static polarizability (Velocity) ... NO
|
|
Static hyperpolarizability ... NO
|
|
|
|
Atomic electric properties:
|
|
Dipole moment ... NO
|
|
Quadrupole moment ... NO
|
|
Static polarizability ... NO
|
|
|
|
Choice of electric origin ... Center of mass
|
|
Position of electric origin ... -0.000209 -0.000414 0.000010
|
|
|
|
General magnetic properties:
|
|
Magnetizability ... NO
|
|
|
|
EPR properties:
|
|
g-Tensor (aka g-matrix) ... NO
|
|
Zero-Field splitting spin-orbit ... NO
|
|
Zero-field splitting spin-spin ... NO
|
|
Hyperfine couplings ... NO ( 0 nuclei)
|
|
Quadrupole couplings ... NO ( 0 nuclei)
|
|
Contact density ... NO ( 0 nuclei)
|
|
|
|
NMR properties:
|
|
Chemical shifts ... YES ( 6 nuclei)
|
|
Spin-rotation constants ... NO ( 0 nuclei)
|
|
Spin-spin couplings ... NO ( 0 nuclei, 0 pairs)
|
|
|
|
Choice of magnetic origin ... GIAO
|
|
Position of magnetic origin ... 0.000000 0.000000 0.000000
|
|
|
|
Properties with geometric perturbations:
|
|
SCF Hessian ... NO
|
|
IR spectrum ... NO
|
|
VCD spectrum ... NO
|
|
X-ray spectroscopy properties:
|
|
SCF XES/XAS/RIXS spectra ... NO
|
|
|
|
SCF SOC stabilization energy ... NO
|
|
Diagonal Born-Oppenheimer correction ... NO
|
|
|
|
-------------
|
|
DIPOLE MOMENT
|
|
-------------
|
|
|
|
Method : SCF
|
|
Type of density : Electron Density
|
|
Multiplicity : 1
|
|
Irrep : 0
|
|
Energy : -78.6385577743278077 Eh
|
|
Basis : AO
|
|
X Y Z
|
|
Electronic contribution: -0.000526703 -0.001337326 0.000026510
|
|
Nuclear contribution : 0.000679625 0.001344790 -0.000030527
|
|
-----------------------------------------
|
|
Total Dipole Moment : 0.000152921 0.000007464 -0.000004016
|
|
-----------------------------------------
|
|
Magnitude (a.u.) : 0.000153156
|
|
Magnitude (Debye) : 0.000389292
|
|
|
|
|
|
|
|
--------------------
|
|
Rotational spectrum
|
|
--------------------
|
|
|
|
Rotational constants in cm-1: 4.754707 0.986096 0.816715
|
|
Rotational constants in MHz : 142542.516885 29562.420478 24484.491180
|
|
|
|
Dipole components along the rotational axes:
|
|
x,y,z [a.u.] : 0.000153 -0.000013 -0.000000
|
|
x,y,z [Debye]: 0.000388 -0.000034 -0.000001
|
|
|
|
|
|
|
|
Dipole moment calculation done in 0.0 sec
|
|
GIAO: Analytic para- and diamagnetic shielding integrals (SHARK) ... done ( 0.2 sec)
|
|
-------------------
|
|
CHEMICAL SHIELDINGS (ppm)
|
|
-------------------
|
|
|
|
Method : SCF
|
|
Type of density : Electron Density
|
|
Type of derivative : Magnetic Field (with GIAOs) (Direction=X)
|
|
Multiplicity : 1
|
|
Irrep : 0
|
|
Basis : AO
|
|
--------------
|
|
Nucleus 0C :
|
|
--------------
|
|
|
|
Diamagnetic contribution to the shielding tensor (ppm) :
|
|
268.713 -0.470 -0.612
|
|
-0.469 256.733 -0.145
|
|
-0.606 -0.149 241.440
|
|
|
|
Paramagnetic contribution to the shielding tensor (ppm):
|
|
-207.994 -4.604 2.939
|
|
-4.446 -324.518 2.583
|
|
2.932 2.591 -80.220
|
|
|
|
Total shielding tensor (ppm):
|
|
60.719 -5.074 2.327
|
|
-4.914 -67.784 2.438
|
|
2.325 2.441 161.220
|
|
|
|
|
|
Diagonalized sT*s matrix:
|
|
|
|
sDSO 268.744 256.718 241.425 iso= 255.629
|
|
sPSO -207.896 -324.708 -80.128 iso= -204.244
|
|
--------------- --------------- ---------------
|
|
Total 60.848 -67.990 161.298 iso= 51.385
|
|
|
|
Orientation:
|
|
X 0.9993575 -0.0278065 0.0226146
|
|
Y -0.0280417 -0.9995552 0.0101506
|
|
Z -0.0223223 0.0107782 0.9996927
|
|
|
|
--------------
|
|
Nucleus 1C :
|
|
--------------
|
|
|
|
Diamagnetic contribution to the shielding tensor (ppm) :
|
|
268.715 -0.470 -0.612
|
|
-0.478 256.731 -0.145
|
|
-0.606 -0.149 241.447
|
|
|
|
Paramagnetic contribution to the shielding tensor (ppm):
|
|
-207.932 -4.467 2.936
|
|
-4.551 -324.517 2.586
|
|
2.931 2.588 -80.225
|
|
|
|
Total shielding tensor (ppm):
|
|
60.783 -4.937 2.324
|
|
-5.029 -67.786 2.441
|
|
2.325 2.438 161.222
|
|
|
|
|
|
Diagonalized sT*s matrix:
|
|
|
|
sDSO 268.746 256.715 241.432 iso= 255.631
|
|
sPSO -207.825 -324.716 -80.132 iso= -204.225
|
|
--------------- --------------- ---------------
|
|
Total 60.921 -68.002 161.299 iso= 51.406
|
|
|
|
Orientation:
|
|
X 0.9987134 -0.0453898 0.0226144
|
|
Y -0.0456284 -0.9989069 0.0101505
|
|
Z -0.0221289 0.0111693 0.9996927
|
|
|
|
--------------
|
|
Nucleus 2H :
|
|
--------------
|
|
|
|
Diamagnetic contribution to the shielding tensor (ppm) :
|
|
31.343 -6.855 -0.109
|
|
-7.136 35.977 0.035
|
|
-0.104 0.027 23.469
|
|
|
|
Paramagnetic contribution to the shielding tensor (ppm):
|
|
-2.944 5.480 0.056
|
|
7.629 -12.881 -0.022
|
|
0.033 0.028 2.006
|
|
|
|
Total shielding tensor (ppm):
|
|
28.399 -1.375 -0.052
|
|
0.494 23.095 0.013
|
|
-0.071 0.055 25.476
|
|
|
|
|
|
Diagonalized sT*s matrix:
|
|
|
|
sDSO 34.534 23.467 32.787 iso= 30.263
|
|
sPSO -11.474 2.007 -4.352 iso= -4.606
|
|
--------------- --------------- ---------------
|
|
Total 23.061 25.475 28.435 iso= 25.657
|
|
|
|
Orientation:
|
|
X 0.1000994 -0.0226291 -0.9947201
|
|
Y 0.9949002 -0.0101774 0.1003491
|
|
Z -0.0123945 -0.9996921 0.0214949
|
|
|
|
--------------
|
|
Nucleus 3H :
|
|
--------------
|
|
|
|
Diamagnetic contribution to the shielding tensor (ppm) :
|
|
32.418 7.123 -0.275
|
|
7.400 34.886 -0.284
|
|
-0.278 -0.277 23.476
|
|
|
|
Paramagnetic contribution to the shielding tensor (ppm):
|
|
-3.995 -6.171 0.198
|
|
-8.302 -11.831 0.329
|
|
0.221 0.280 1.992
|
|
|
|
Total shielding tensor (ppm):
|
|
28.423 0.952 -0.077
|
|
-0.903 23.055 0.045
|
|
-0.057 0.003 25.468
|
|
|
|
|
|
Diagonalized sT*s matrix:
|
|
|
|
sDSO 34.559 23.467 32.754 iso= 30.260
|
|
sPSO -11.503 2.000 -4.331 iso= -4.611
|
|
--------------- --------------- ---------------
|
|
Total 23.056 25.467 28.423 iso= 25.649
|
|
|
|
Orientation:
|
|
X -0.0227367 -0.0225642 -0.9994868
|
|
Y 0.9996961 -0.0100408 -0.0225148
|
|
Z -0.0095276 -0.9996950 0.0227856
|
|
|
|
--------------
|
|
Nucleus 4H :
|
|
--------------
|
|
|
|
Diamagnetic contribution to the shielding tensor (ppm) :
|
|
31.325 -6.849 -0.108
|
|
-7.129 35.997 0.034
|
|
-0.104 0.027 23.471
|
|
|
|
Paramagnetic contribution to the shielding tensor (ppm):
|
|
-2.918 5.472 0.056
|
|
7.612 -12.904 -0.021
|
|
0.033 0.029 1.997
|
|
|
|
Total shielding tensor (ppm):
|
|
28.407 -1.377 -0.053
|
|
0.483 23.093 0.013
|
|
-0.071 0.055 25.468
|
|
|
|
|
|
Diagonalized sT*s matrix:
|
|
|
|
sDSO 34.541 23.469 32.782 iso= 30.264
|
|
sPSO -11.485 1.998 -4.338 iso= -4.608
|
|
--------------- --------------- ---------------
|
|
Total 23.057 25.467 28.444 iso= 25.656
|
|
|
|
Orientation:
|
|
X 0.1010546 -0.0226285 -0.9946235
|
|
Y 0.9948034 -0.0101763 0.1013044
|
|
Z -0.0124139 -0.9996921 0.0214825
|
|
|
|
--------------
|
|
Nucleus 5H :
|
|
--------------
|
|
|
|
Diamagnetic contribution to the shielding tensor (ppm) :
|
|
32.427 7.124 -0.275
|
|
7.402 34.869 -0.284
|
|
-0.278 -0.277 23.468
|
|
|
|
Paramagnetic contribution to the shielding tensor (ppm):
|
|
-4.010 -6.165 0.199
|
|
-8.311 -11.818 0.329
|
|
0.221 0.280 2.003
|
|
|
|
Total shielding tensor (ppm):
|
|
28.417 0.959 -0.077
|
|
-0.909 23.051 0.045
|
|
-0.057 0.002 25.470
|
|
|
|
|
|
Diagonalized sT*s matrix:
|
|
|
|
sDSO 34.540 23.458 32.765 iso= 30.254
|
|
sPSO -11.488 2.011 -4.349 iso= -4.608
|
|
--------------- --------------- ---------------
|
|
Total 23.052 25.469 28.417 iso= 25.646
|
|
|
|
Orientation:
|
|
X -0.0228903 -0.0225628 -0.9994833
|
|
Y 0.9996926 -0.0100414 -0.0226685
|
|
Z -0.0095247 -0.9996950 0.0227857
|
|
|
|
|
|
|
|
--------------------------------
|
|
CHEMICAL SHIELDING SUMMARY (ppm)
|
|
--------------------------------
|
|
|
|
|
|
Nucleus Element Isotropic Anisotropy
|
|
------- ------- ------------ ------------
|
|
0 C 51.385 164.869
|
|
1 C 51.406 164.840
|
|
2 H 25.657 4.168
|
|
3 H 25.649 4.162
|
|
4 H 25.656 4.182
|
|
5 H 25.646 4.156
|
|
|
|
|
|
NMR shielding tensor and spin rotation calculation done in 0.2 sec
|
|
|
|
Maximum memory used throughout the entire PROP-calculation: 20.3 MB
|
|
|
|
--------------------------------
|
|
SUGGESTED CITATIONS FOR THIS RUN
|
|
--------------------------------
|
|
|
|
Below you find a list of papers that are relevant to this ORCA run
|
|
We neither can nor want to force you to cite these papers, but we appreciate if you do
|
|
You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free
|
|
The only thing we kindly ask in return is that you cite our papers,
|
|
We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference.
|
|
|
|
Please note that relegating all ORCA citations to the supporting information does *not* help us.
|
|
SI sections are not indexed - citations you put there will not count into any citation statistics
|
|
But we need these citations in order to attract the funding resources that allow us to do what we are doing
|
|
|
|
Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper
|
|
|
|
In addition to the list printed below, the program has created the file orca_nmr.bibtex that contains the list in bibtex format
|
|
You can import this file easily into all common literature databanks and citation aid programs
|
|
|
|
|
|
List of essential papers. We consider these as the minimum necessary citations
|
|
|
|
1. Neese, F.
|
|
Software update: the ORCA program system, version 6.0
|
|
WIRES Comput. Molec. Sci. 2025 15(1), e70019
|
|
doi.org/10.1002/wcms.7019
|
|
|
|
List of papers to cite with high priority. The work reported in these papers was absolutely
|
|
necessary for this run to complete.
|
|
Our perspective: the developers of density functionals and basis sets usually get cited in chemistry papers
|
|
Good! But without the algorithms to do something with them, the functionals or basis sets would not do anything.
|
|
Hence, in our opinion, the algorithm design and method developments papers are equally worthy of getting cited
|
|
|
|
1. Neese, F.
|
|
An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix
|
|
J. Comp. Chem. 2003 24(14), 1740-1747
|
|
doi.org/10.1002/jcc.10318
|
|
2. Stoychev, G.L.; Auer, A.A.; Neese, F.
|
|
Automatic Generation of Auxiliary Basis Sets
|
|
J. Theo. Comp. Chem. 2017 13 , 554-562
|
|
doi.org/10.1021/acs.jctc.6b01041
|
|
3. Stoychev, G.L.; Auer, A.A.; Izsak, R.; Neese, F.
|
|
Self-Consistent Field Calculation of Nuclear Magnetic Resonance Chemical Shielding Constants Using Gauge-Including Atomic Orbitals and Approximate Two-Electron Integrals
|
|
J. Chem. Theory Comput. 2018 14(2), 619-637
|
|
doi.org/10.1021/acs.jctc.7b01006
|
|
4. Neese, F.
|
|
The SHARK Integral Generation and Digestion System
|
|
J. Comp. Chem. 2022 44(3), 381
|
|
doi.org/10.1002/jcc.26942
|
|
|
|
List of suggested additional citations. These are papers that are important in the 'surrounding' of
|
|
of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation.
|
|
|
|
1. Neese, F.
|
|
The ORCA program system
|
|
WIRES Comput. Molec. Sci. 2012 2(1), 73-78
|
|
doi.org/10.1002/wcms.81
|
|
2. Neese, F.
|
|
Software update: the ORCA program system, version 4.0
|
|
WIRES Comput. Molec. Sci. 2018 8(1), 1-6
|
|
doi.org/10.1002/wcms.1327
|
|
3. Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C.
|
|
The ORCA quantum chemistry program package
|
|
J. Chem. Phys. 2020 152(22), 224108
|
|
doi.org/10.1063/5.0004608
|
|
4. Neese, F.
|
|
Software update: The ORCA program system—Version 5.0
|
|
WIRES Comput. Molec. Sci. 2022 12(1), e1606
|
|
doi.org/10.1002/wcms.1606
|
|
|
|
List of optional additional citations
|
|
|
|
1. Neese, F.
|
|
Approximate second-order SCF convergence for spin unrestricted wavefunctions
|
|
Chem. Phys. Lett. 2000 325(1-3), 93-98
|
|
doi.org/10.1016/s0009-2614(00)00662-x
|
|
|
|
Timings for individual modules:
|
|
|
|
Sum of individual times ... 15.044 sec (= 0.251 min)
|
|
Startup calculation ... 1.207 sec (= 0.020 min) 8.0 %
|
|
SCF iterations ... 5.239 sec (= 0.087 min) 34.8 %
|
|
Property integrals ... 5.562 sec (= 0.093 min) 37.0 %
|
|
SCF Response ... 2.072 sec (= 0.035 min) 13.8 %
|
|
Property calculations ... 0.963 sec (= 0.016 min) 6.4 %
|
|
****ORCA TERMINATED NORMALLY****
|
|
TOTAL RUN TIME: 0 days 0 hours 0 minutes 15 seconds 797 msec
|