############################################################################## Environment setting ############################################################################## Job setting: Call arguments are --scratch=/scratch/novotnyj/98.ivavik-pbs.ncbr.muni.cz --np=24 --cs --inp RS_4c Input file name is RS_4c.inp Binary directory is /software/ncbr/softrepo/ncbr/respect/5.2.0-beta.PCM+Mar22/m64-centos7/para Work directory is /scratch/novotnyj/job_98.ivavik-pbs.ncbr.muni.cz/main/ Scratch directory is /scratch/novotnyj/98.ivavik-pbs.ncbr.muni.cz/tmp44146.sexhp8jn.novotnyj Machine name is banf MPI parallel job with 24 unbound processes Output file will be /scratch/novotnyj/job_98.ivavik-pbs.ncbr.muni.cz/main/RS_4c.out_cs System setting: real-time non-blocking time (microseconds, -R) unlimited core file size (blocks, -c) 0 data seg size (kbytes, -d) unlimited scheduling priority (-e) 0 file size (blocks, -f) unlimited pending signals (-i) 513760 max locked memory (kbytes, -l) unlimited max memory size (kbytes, -m) 125829120 open files (-n) 1024 pipe size (512 bytes, -p) 8 POSIX message queues (bytes, -q) 819200 real-time priority (-r) 0 stack size (kbytes, -s) unlimited cpu time (seconds, -t) unlimited max user processes (-u) 513760 virtual memory (kbytes, -v) unlimited file locks (-x) unlimited omp_thread_limit: omp_stacksize: ############################################################################## Program ReSpect ############################################################################## :: Version: 5.2.0 (2021) Released: beta (in testing period) Branch: Commit hash: Commit author: Commit date: Webpage: http://www.respectprogram.org Copyright: ReSpect is distributed as proprietary software at no cost and is currently available as OpenMP parallel static binaries for Linux OS and x86_64 architecture at the program webpage. The program is limited to non-commercial, academic, and non-profit private use and its further copy and redistribution is not permitted. The specific terms of use are available at: http://www.respectprogram.org/download.html. The program is distributed AS IS in a hope it becomes useful. The experimental nature of the program means that authors accept no responsibility for the correctness of results nor fitness for a particular purpose. Reference(s): If results obtained with ReSpect are published in the scientific literature or publicly accessible reports, the users shall reference the program as: ReSpect: Relativistic Spectroscopy DFT Program Package M. Repisky, S. Komorovsky, M. Kadek, L. Konecny, U. Ekstrom, E. Malkin, M. Kaupp, K. Ruud, O. L. Malkina, and V. G. Malkin, J. Chem. Phys. 152, 184101 (2020) [DOI: https://doi.org/10.1063/5.0005094] Version: 5.2.0 (2021), Program webpage: http://www.respectprogram.org Using specific theoretical methods included in ReSpect may require citing additional articles, as described in this output file as "REQUIRED REFERENCES". ------- Authors ------- Repisky Michal Komorovsky Stanislav -------- Founders -------- Ruud Kenneth Kaupp Martin Malkina Olga L. Malkin Vladimir G. ------------ Contributors ------------ Bast Radovan - AutoCMake library Di Remigio Roberto - PCMSolver library Ekstrom Ulf - XCFun library Joosten Marc - NQCC/EFG library Kadek Marius - real-time TDDFT library - solid-state pSCF library Knecht Stefan - pilot MPI parallelization Konecny Lukas - real-time TDDFT (RT-TDDFT) library - damped-response TDDFT (DR-TDDFT) library Malkin Elena - one-component molecular properties - finite size nucleus and magnetic moment models Malkin-Ondik Irina - Douglas-Kroll-Hess (DKH) Hamiltonians ############################################################################## Configuration, build, and runtime info ############################################################################## :: ----------------------------------- Configuration and build information ----------------------------------- Who compiled | respect Compiled on server | softrepo Operating system | Linux-5.4.0-65-generic CMake version | 3.20.3 CMake generator | Unix Makefiles CMake build type | release Configuration time | 2022-03-11 15:53:45.579940 Python version | 2.7.5 Fortran compiler | /software/ncbr/softrepo/devel/openmpi/3.1.5-intel/x86_64/para/bin/mpif90 Fortran compiler flags | -w -fpp -assume byterecl -O2 -xW -ip C compiler | /software/ncbr/softrepo/devel/openmpi/3.1.5-intel/x86_64/para/bin/mpicc C compiler flags | -g -wd981 -wd279 -wd383 -wd1572 -wd1777 -restrict -DRESTRICT=restrict -O2 -ip C++ compiler | /software/ncbr/softrepo/devel/openmpi/3.1.5-intel/x86_64/para/bin/mpicxx C++ compiler flags | -Wno-unknown-pragmas -fno-exceptions -O3 Static linking | False MPI parallelization | True OMP parallelization | False Math libraries | -Wl,--start-group;/software/intelcdk/2019-u3/compilers_and_libraries_2019.3.199/linux/mkl/lib/intel64/libmkl_lapack95_lp64.a;/software/intelcdk/2019-u3/compilers_and_libraries_2019.3.199/linux/mkl/lib/intel64/libmkl_intel_lp64.so;-qopenmp;-Wl,--end-group;-Wl,--start-group;/software/intelcdk/2019-u3/compilers_and_libraries_2019.3.199/linux/mkl/lib/intel64/libmkl_intel_lp64.so;/software/intelcdk/2019-u3/compilers_and_libraries_2019.3.199/linux/mkl/lib/intel64/libmkl_sequential.so;/software/intelcdk/2019-u3/compilers_and_libraries_2019.3.199/linux/mkl/lib/intel64/libmkl_core.so;/lib64/libpthread.so;/lib64/libm.so;-qopenmp;-Wl,--end-group Explicit libraries | unknown ------------ Runtime info ------------ Parallelization model: MPI Master process on "banf" has rank 0 of total 24 Slave process on "banf" has rank 1 of total 24 Slave process on "banf" has rank 2 of total 24 Slave process on "banf" has rank 3 of total 24 Slave process on "banf" has rank 4 of total 24 Slave process on "banf" has rank 5 of total 24 Slave process on "banf" has rank 6 of total 24 Slave process on "banf" has rank 7 of total 24 Slave process on "banf" has rank 8 of total 24 Slave process on "banf" has rank 9 of total 24 Slave process on "banf" has rank 10 of total 24 Slave process on "banf" has rank 11 of total 24 Slave process on "banf" has rank 12 of total 24 Slave process on "banf" has rank 13 of total 24 Slave process on "banf" has rank 14 of total 24 Slave process on "banf" has rank 15 of total 24 Slave process on "banf" has rank 16 of total 24 Slave process on "banf" has rank 17 of total 24 Slave process on "banf" has rank 18 of total 24 Slave process on "banf" has rank 19 of total 24 Slave process on "banf" has rank 20 of total 24 Slave process on "banf" has rank 21 of total 24 Slave process on "banf" has rank 22 of total 24 Slave process on "banf" has rank 23 of total 24 Initial time: 11:19:58, 31 May, 2024 ############################################################################## Input processing info ############################################################################## :: ---------- Input file ---------- cs: maxiterations: 50 gauge: giao convergence: 1.0e-5 active-atoms: 3, 4, 6, 7, 9, 10, 12, 13, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 XC: XALDA ---------------- Input processing ---------------- ... maximum number of iterations: 50 ... reading in gauge origin position ... convergence criterion: 1.00E-05 ... reading in NMR atoms: 3, 4, 6, 7, 9, 10, 12, 13, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 ... use XALDA approximation for XC kernel with 0.2% of Hartree-Fock exchange ############################################################################## REQUIRED REFERENCES ############################################################################## Four-component DFT method for the calculation of NMR shielding tensors using the concept of the restricted magnetically balanced basis was presented for the first time in Ref [1]. The theoretical details of inclusion of London atomic orbitals is described in Ref [2]. [1] S. Komorovsky, M. Repisky, O.L. Malkina, V.G. Malkin, I.M. Ondik, and M. Kaupp, J. Chem. Phys. 128, 104101 (2008). [DOI: https://doi.org/10.1063/1.2837472] [2] S. Komorovsky, M. Repisky, O.L. Malkina, and V.G. Malkin, J. Chem. Phys. 132, 154101 (2010). [DOI: https://doi.org/10.1063/1.3359849] First results obtained with hybrid DFT functionals have been discussed in Ref [3]. [3] J. Novotny, J. Vicha, P. L. Bora, M. Repisky, M. Straka, S. Komorovsky, and R. Marek, J. Chem. Theory Comput. 13, 3586-3601 (2017). [DOI: https://doi.org/10.1021/acs.jctc.7b00444] Theory of the full non-collinear GGA DFT kernel for properties with time-reversal anti-symmetric perturbation is discussed in Ref [4]. [4] S. Komorovsky, M. Repisky, E. Malkin, T. B. Demissie, and K. Ruud, J. Chem. Theory Comput. 11, 3729-3739 (2015). [DOI: https://doi.org/10.1021/acs.jctc.5b00276] Overview of available relativistic methods for the calculation of nuclear magnetic resonance parameters and their application in gas phase NMR studies can be found in the book chapter.[5] [5] M. Repisky, S. Komorovsky, R. Bast, and K. Ruud, "Relativistic calculations of nuclear magnetic resonance parameters" in "New Developments in NMR", pp. 267-303, eds. K. Jackowski and M. Jaszunski, 2016. [DOI: https://doi.org/10.1039/9781782623816-00267] XCFun: a library of DFT exchange-correlation functionals [6] U. Ekström, et al., J. Chem. Theory Comput. 6, 1971-1980 (2010) [DOI: https://doi.org/10.1021/ct100117s] ############################################################################## Initialization ############################################################################## :: Initialize modules necessary for calculation of your property. Rho to grid setting ------------------- number atoms: 61 matrix dimension: 2488 number GTO shells: 962 DFT functional ID: 1 screening threshold: 1.0000E-12 inverse fine-structure constant: 137.03599907 speed of light (units): 137.03599907 HF global exchange scaling factor: 0.25000000 HF range-separated scaling factor: 0.00000000 HF range-separated erf w-argument: 0.00000000 DFT setting ----------- number atoms: 61 number matrices: 2 matrix dimension: 2488 number GTO shells: 962 DFT functional ID: 1 DFT noncollinearity ID: 1 DFT screening threshold: 1.0000E-12 DFT regularization cutoff: 1.0000E-30 inverse fine-structure constant: 137.03599907 HF global exchange scaling factor: 0.25000000 HF range-separated scaling factor: 0.00000000 HF range-separated erf w-argument: 0.00000000 DFT kernel setting ------------------ number atoms: 61 closed(1) or open(2) -shell: 1 matrix dimension: 2488 number GTO shells: 962 DFT functional ID: 1 DFT noncollinearity ID: 1 DFT screening threshold: 1.0000E-12 DFT regularization cutoff: 1.0000E-30 inverse fine-structure constant: 137.03599907 HF global exchange scaling factor: 0.25000000 HF range-separated scaling factor: 0.00000000 HF range-separated erf w-argument: 0.00000000 DFT potential setting (for rmb basis) ------------------------------------- number atoms: 61 number matrices: 2 matrix dimension: 2488 number GTO shells: 962 DFT functional ID: 1 DFT screening threshold: 1.0000E-12 inverse fine-structure constant: 137.03599907 HF global exchange scaling factor: 0.25000000 HF range-separated scaling factor: 0.00000000 HF range-separated erf w-argument: 0.00000000 TwoFock setting (ERI) --------------------- number atoms: 61 matrix dimension: 2488 number GTO shells: 962 ERI classes (up to): SSSS (one-center approximation) ERI screening threshold: 1.0000E-10 inverse fine-structure constant: 137.03599907 -------------------------------------------------------- initialize diis module DIIS scheme is turned ON Print level = 0 Unit for err vector = 17 Unit for sol vector = 61 Unit for dbg file = 20 First DIIS iteration = 1 Start DIIS interpolation using 3 matrices Maximum number of interpolated vectors = 30 Mixing parameter = 1.000 -------------------------------------------------------- ============= Input setting ============= :: Gauge Including Atomic Orbital (GIAO) method Hamiltonian mDKS (no fitting): RMB with W operator and with magnetic part of the density Coupled perturbation theory: DIIS condition: derivative of Brillouin's theorem Maximum number of scf cycles = 50 Convergence criterion = 1.0E-05 HF exchange kernel is calculated analytically DFT kernel is calculated analytically using XALDA functional and v2005 noncollinear definition Model of charge distribution of nucleus --> POINT Model of magnetic moment dist. of nucleus --> POINT Normal user output Grid : Total number of grid points for kernel : 587376 Atomic orbital basis -------------------- :: atom label prim cont orbital basis set details --------------------------------------------------------------- Hg 1 272 272 [30s24p15d11f2g] dyall-vtz N 2 48 48 [10s7p2d1f] upcS-2 H 3 20 20 [6s3p1d] upcS-2 H 4 20 20 [6s3p1d] upcS-2 N 5 48 48 [10s7p2d1f] upcS-2 H 6 20 20 [6s3p1d] upcS-2 H 7 20 20 [6s3p1d] upcS-2 N 8 48 48 [10s7p2d1f] upcS-2 H 9 20 20 [6s3p1d] upcS-2 H 10 20 20 [6s3p1d] upcS-2 N 11 48 48 [10s7p2d1f] upcS-2 H 12 20 20 [6s3p1d] upcS-2 H 13 20 20 [6s3p1d] upcS-2 N 14 48 48 [10s7p2d1f] upcS-2 N 15 48 48 [10s7p2d1f] upcS-2 N 16 48 48 [10s7p2d1f] upcS-2 O 17 48 48 [10s7p2d1f] upcS-2 O 18 48 48 [10s7p2d1f] upcS-2 O 19 48 48 [10s7p2d1f] upcS-2 N 20 48 48 [10s7p2d1f] upcS-2 O 21 48 48 [10s7p2d1f] upcS-2 C 22 48 48 [10s7p2d1f] upcS-2 H 23 20 20 [6s3p1d] upcS-2 H 24 20 20 [6s3p1d] upcS-2 C 25 48 48 [10s7p2d1f] upcS-2 H 26 20 20 [6s3p1d] upcS-2 H 27 20 20 [6s3p1d] upcS-2 C 28 48 48 [10s7p2d1f] upcS-2 H 29 20 20 [6s3p1d] upcS-2 H 30 20 20 [6s3p1d] upcS-2 C 31 48 48 [10s7p2d1f] upcS-2 H 32 20 20 [6s3p1d] upcS-2 H 33 20 20 [6s3p1d] upcS-2 C 34 48 48 [10s7p2d1f] upcS-2 H 35 20 20 [6s3p1d] upcS-2 H 36 20 20 [6s3p1d] upcS-2 C 37 48 48 [10s7p2d1f] upcS-2 H 38 20 20 [6s3p1d] upcS-2 H 39 20 20 [6s3p1d] upcS-2 C 40 48 48 [10s7p2d1f] upcS-2 C 41 48 48 [10s7p2d1f] upcS-2 H 42 20 20 [6s3p1d] upcS-2 H 43 20 20 [6s3p1d] upcS-2 C 44 48 48 [10s7p2d1f] upcS-2 H 45 20 20 [6s3p1d] upcS-2 H 46 20 20 [6s3p1d] upcS-2 C 47 48 48 [10s7p2d1f] upcS-2 C 48 48 48 [10s7p2d1f] upcS-2 H 49 20 20 [6s3p1d] upcS-2 H 50 20 20 [6s3p1d] upcS-2 C 51 48 48 [10s7p2d1f] upcS-2 H 52 20 20 [6s3p1d] upcS-2 H 53 20 20 [6s3p1d] upcS-2 C 54 48 48 [10s7p2d1f] upcS-2 C 55 48 48 [10s7p2d1f] upcS-2 C 56 48 48 [10s7p2d1f] upcS-2 H 57 20 20 [6s3p1d] upcS-2 H 58 20 20 [6s3p1d] upcS-2 C 59 48 48 [10s7p2d1f] upcS-2 H 60 20 20 [6s3p1d] upcS-2 H 61 20 20 [6s3p1d] upcS-2 Total number of GTO shells = 962 Total number of spherical GTO functions = 2256 Total number of cartesian GTO functions = 2488 Molecular geometry [A] ---------------------- :: atom label cartesian coordinates -------------------------------------------------------------- Hg 1 4.993774 3.843415 4.141608 N 2 8.589165 0.900019 5.132075 H 3 9.163243 1.215796 5.910844 H 4 8.678046 -0.070661 4.827575 N 5 3.273972 1.761510 7.655743 H 6 3.951237 1.759218 8.423370 H 7 2.313856 1.469599 7.842959 N 8 8.391575 6.718661 4.221508 H 9 8.459928 7.139280 5.159197 H 10 9.049378 6.989707 3.473966 N 11 2.333756 7.364893 5.962595 H 12 2.223663 7.319377 6.991034 H 13 2.192442 8.244914 5.469854 N 14 6.057145 4.777080 2.125341 N 15 3.242171 5.288185 3.137213 N 16 3.044975 2.383812 4.046607 O 17 7.555704 2.913881 4.879913 O 18 6.438315 5.739867 4.780955 O 19 3.374677 5.339415 5.913189 N 20 5.846511 1.838382 2.888716 O 21 4.808802 2.650323 6.262257 C 22 2.110067 3.025566 3.100561 H 23 1.101070 2.589370 3.198494 H 24 2.441188 2.781293 2.082825 C 25 6.656926 2.344991 1.762052 H 26 6.696756 1.594894 0.952203 H 27 7.689119 2.460076 2.119037 C 28 7.351188 5.307707 2.545073 H 29 7.761194 6.036784 1.824067 H 30 8.077294 4.483578 2.590374 C 31 6.167051 3.658569 1.163755 H 32 6.855599 3.923884 0.343350 H 33 5.179300 3.520990 0.704293 C 34 4.592533 1.189501 2.454764 H 35 4.793888 0.177679 2.065526 H 36 4.193742 1.754714 1.603132 C 37 2.535898 2.291911 5.411212 H 38 1.895687 1.401340 5.537733 H 39 1.924110 3.177294 5.641089 C 40 7.351616 5.951366 3.932695 C 41 1.975483 4.538550 3.260655 H 42 1.252805 4.887455 2.504756 H 43 1.546304 4.757770 4.246137 C 44 6.640637 0.964091 3.741814 H 45 7.178944 0.200863 3.150554 H 46 5.976889 0.417467 4.428368 C 47 7.640704 1.694273 4.624380 C 48 3.540357 1.080401 3.553279 H 49 2.700115 0.483118 3.157884 H 50 3.943175 0.527540 4.413414 C 51 3.172655 6.565528 3.844878 H 52 2.374218 7.201524 3.429838 H 53 4.111494 7.118971 3.713079 C 54 3.641720 2.241942 6.468678 C 55 2.975123 6.376493 5.338056 C 56 3.669585 5.477852 1.739915 H 57 3.088531 6.282726 1.259195 H 58 3.441669 4.561543 1.179882 C 59 5.151310 5.827777 1.613248 H 60 5.357366 6.019815 0.546106 H 61 5.373341 6.764375 2.141907 Atom info --------- :: atom label Z isotope spin g-factor atomic mass active -------------------------------------------------------------------------- Hg 1 80 199 0.50 1.01177100 198.96827990 F N 2 7 14 1.00 0.40376100 14.00307400 F H 3 1 1 0.50 5.58569468 1.00782503 T H 4 1 1 0.50 5.58569468 1.00782503 T N 5 7 14 1.00 0.40376100 14.00307400 F H 6 1 1 0.50 5.58569468 1.00782503 T H 7 1 1 0.50 5.58569468 1.00782503 T N 8 7 14 1.00 0.40376100 14.00307400 F H 9 1 1 0.50 5.58569468 1.00782503 T H 10 1 1 0.50 5.58569468 1.00782503 T N 11 7 14 1.00 0.40376100 14.00307400 F H 12 1 1 0.50 5.58569468 1.00782503 T H 13 1 1 0.50 5.58569468 1.00782503 T N 14 7 14 1.00 0.40376100 14.00307400 F N 15 7 14 1.00 0.40376100 14.00307400 F N 16 7 14 1.00 0.40376100 14.00307400 F O 17 8 17 2.50 -0.75751600 16.99913170 F O 18 8 17 2.50 -0.75751600 16.99913170 F O 19 8 17 2.50 -0.75751600 16.99913170 F N 20 7 14 1.00 0.40376100 14.00307400 F O 21 8 17 2.50 -0.75751600 16.99913170 F C 22 6 13 0.50 1.40482360 13.00335484 T H 23 1 1 0.50 5.58569468 1.00782503 T H 24 1 1 0.50 5.58569468 1.00782503 T C 25 6 13 0.50 1.40482360 13.00335484 T H 26 1 1 0.50 5.58569468 1.00782503 T H 27 1 1 0.50 5.58569468 1.00782503 T C 28 6 13 0.50 1.40482360 13.00335484 T H 29 1 1 0.50 5.58569468 1.00782503 T H 30 1 1 0.50 5.58569468 1.00782503 T C 31 6 13 0.50 1.40482360 13.00335484 T H 32 1 1 0.50 5.58569468 1.00782503 T H 33 1 1 0.50 5.58569468 1.00782503 T C 34 6 13 0.50 1.40482360 13.00335484 T H 35 1 1 0.50 5.58569468 1.00782503 T H 36 1 1 0.50 5.58569468 1.00782503 T C 37 6 13 0.50 1.40482360 13.00335484 T H 38 1 1 0.50 5.58569468 1.00782503 T H 39 1 1 0.50 5.58569468 1.00782503 T C 40 6 13 0.50 1.40482360 13.00335484 T C 41 6 13 0.50 1.40482360 13.00335484 T H 42 1 1 0.50 5.58569468 1.00782503 T H 43 1 1 0.50 5.58569468 1.00782503 T C 44 6 13 0.50 1.40482360 13.00335484 T H 45 1 1 0.50 5.58569468 1.00782503 T H 46 1 1 0.50 5.58569468 1.00782503 T C 47 6 13 0.50 1.40482360 13.00335484 T C 48 6 13 0.50 1.40482360 13.00335484 T H 49 1 1 0.50 5.58569468 1.00782503 T H 50 1 1 0.50 5.58569468 1.00782503 T C 51 6 13 0.50 1.40482360 13.00335484 T H 52 1 1 0.50 5.58569468 1.00782503 T H 53 1 1 0.50 5.58569468 1.00782503 T C 54 6 13 0.50 1.40482360 13.00335484 T C 55 6 13 0.50 1.40482360 13.00335484 T C 56 6 13 0.50 1.40482360 13.00335484 T H 57 1 1 0.50 5.58569468 1.00782503 T H 58 1 1 0.50 5.58569468 1.00782503 T C 59 6 13 0.50 1.40482360 13.00335484 T H 60 1 1 0.50 5.58569468 1.00782503 T H 61 1 1 0.50 5.58569468 1.00782503 T -------------------------------------------------------------------------- (F) This atom will be omitted in this calculation. There are two possible reasons to skip the atom. --> it was omitted on input (using keyword active-atoms) --> or it has zero g-factor Use g-factor keyword to force the program calculate it. nmr: g-factor: At: 1.0e0 -------------------------------------------------------------------------- ############################################################################## Nuclear Magnetic Resonance Shielding Tensor ############################################################################## :: ===================================================== SCF procedure of the 1. component of the perturbation ===================================================== :: L+sigma L sigma x: -3.38126 -3.38053 -0.00073 y: 1.74700 1.74712 -0.00012 z: 1.05047 1.05042 0.00005 Cycle: 1 max[F,D]' = 0.00D+00 max(dBETA) = 0.38D-02 L+sigma L sigma x: -5.06473 -5.06397 -0.00076 y: 2.64575 2.64586 -0.00012 z: 1.70789 1.70784 0.00005 Cycle: 2 max[F,D]' = 0.29D-03 max(dBETA) = 0.97D-03 L+sigma L sigma x: -5.36070 -5.35994 -0.00076 y: 2.80254 2.80266 -0.00012 z: 1.82817 1.82812 0.00005 Cycle: 3 max[F,D]' = 0.72D-04 max(dBETA) = 0.24D-03 L+sigma L sigma x: -5.41285 -5.41209 -0.00077 y: 2.82970 2.82981 -0.00012 z: 1.85036 1.85031 0.00005 Cycle: 4 max[F,D]' = 0.19D-04 max(dBETA) = 0.83D-04 L+sigma L sigma x: -5.42476 -5.42400 -0.00077 y: 2.83570 2.83582 -0.00012 z: 1.85575 1.85570 0.00005 Cycle: 5 max[F,D]' = 0.65D-06 max(dBETA) = 0.29D-05 Happy end ===================================================== SCF procedure of the 2. component of the perturbation ===================================================== :: L+sigma L sigma x: 1.78157 1.78165 -0.00008 y: -3.76083 -3.76010 -0.00073 z: 1.18115 1.18131 -0.00016 Cycle: 1 max[F,D]' = 0.00D+00 max(dBETA) = 0.46D-02 L+sigma L sigma x: 2.67033 2.67041 -0.00008 y: -5.71132 -5.71056 -0.00076 z: 1.84896 1.84912 -0.00016 Cycle: 2 max[F,D]' = 0.34D-03 max(dBETA) = 0.11D-02 L+sigma L sigma x: 2.82500 2.82508 -0.00008 y: -6.05438 -6.05361 -0.00077 z: 1.96781 1.96797 -0.00016 Cycle: 3 max[F,D]' = 0.82D-04 max(dBETA) = 0.28D-03 L+sigma L sigma x: 2.85174 2.85182 -0.00008 y: -6.11477 -6.11400 -0.00077 z: 1.98901 1.98917 -0.00016 Cycle: 4 max[F,D]' = 0.20D-04 max(dBETA) = 0.87D-04 L+sigma L sigma x: 2.85765 2.85773 -0.00008 y: -6.12858 -6.12781 -0.00077 z: 1.99395 1.99411 -0.00016 Cycle: 5 max[F,D]' = 0.91D-06 max(dBETA) = 0.44D-05 Happy end ===================================================== SCF procedure of the 3. component of the perturbation ===================================================== :: L+sigma L sigma x: 1.10467 1.10488 -0.00021 y: 1.20137 1.20143 -0.00006 z: -2.86797 -2.86704 -0.00093 Cycle: 1 max[F,D]' = 0.00D+00 max(dBETA) = 0.48D-02 L+sigma L sigma x: 1.77751 1.77772 -0.00021 y: 1.85212 1.85219 -0.00006 z: -4.69983 -4.69886 -0.00096 Cycle: 2 max[F,D]' = 0.35D-03 max(dBETA) = 0.12D-02 L+sigma L sigma x: 1.90047 1.90068 -0.00021 y: 1.96817 1.96823 -0.00006 z: -5.02619 -5.02523 -0.00097 Cycle: 3 max[F,D]' = 0.86D-04 max(dBETA) = 0.29D-03 L+sigma L sigma x: 1.92311 1.92332 -0.00021 y: 1.98896 1.98902 -0.00006 z: -5.08423 -5.08326 -0.00097 Cycle: 4 max[F,D]' = 0.21D-04 max(dBETA) = 0.90D-04 L+sigma L sigma x: 1.92857 1.92878 -0.00021 y: 1.99380 1.99386 -0.00006 z: -5.09755 -5.09658 -0.00097 [1717396799.428261] [banf:44370:0] sock.c:243 UCX ERROR recv(fd=47) failed: Connection reset by peer Cycle: 5 max[F,D]' = 0.40D-06 max(dBETA) = 0.17D-05 Happy end ============================================= CHEMICAL SHIELDING FOR NUCLEUS # 3 = Hydrogen ============================================= :: Atomic mass = 1.007825 Atomic mass number = 1 POSITION OF THE NUCLEUS (A) r_x r_y r_z 9.1632430 1.2157960 5.9108440 [1717398553.883034] [banf:44378:0] sock.c:243 UCX ERROR recv(fd=25) failed: Connection reset by peer Sigma(mu,B): 28.3804373069 -1.1832928827 2.9966000613 0.0964878050 24.0491164404 -0.0203947922 4.6742716377 -2.6616335387 30.6896137715 Principal values of the NMR shielding tensor [ppm] ================================================== Component Value Principal Axes ---------------------------------------------------------------------- SIGMA_11 23.772958 -0.0783 0.9697 0.2314 SIGMA_22 25.603084 -0.8070 -0.1979 0.5564 SIGMA_33 33.743126 0.5853 -0.1432 0.7981 ---------------------------------------------------------------------- iso x y z ---------------------------------------------------------------------- DIA 16.571 11.074 -6.398 45.036 PARA 11.135 12.698 32.001 -11.293 SUM 27.706 23.773 25.603 33.743 ---------------------------------------------------------------------- ============================================= CHEMICAL SHIELDING FOR NUCLEUS # 4 = Hydrogen ============================================= :: Atomic mass = 1.007825 Atomic mass number = 1 POSITION OF THE NUCLEUS (A) r_x r_y r_z 8.6780460 -0.0706610 4.8275750 Sigma(mu,B): 23.9390587843 -1.4098713908 2.1857724036 -6.6364534046 30.9731265038 -0.7548879764 0.9938978653 0.7585738822 21.8467262231 Principal values of the NMR shielding tensor [ppm] ================================================== Component Value Principal Axes ---------------------------------------------------------------------- SIGMA_11 20.505922 0.6256 0.2406 -0.7421 SIGMA_22 23.413369 -0.6574 -0.3497 -0.6675 SIGMA_33 32.839621 -0.4201 0.9055 -0.0606 ---------------------------------------------------------------------- iso x y z ---------------------------------------------------------------------- DIA 23.957 9.089 28.506 34.276 PARA 1.629 11.417 -5.093 -1.437 SUM 25.586 20.506 23.413 32.840 ---------------------------------------------------------------------- ============================================= CHEMICAL SHIELDING FOR NUCLEUS # 6 = Hydrogen ============================================= :: Atomic mass = 1.007825 Atomic mass number = 1 POSITION OF THE NUCLEUS (A) r_x r_y r_z 3.9512370 1.7592180 8.4233700 Sigma(mu,B): 22.9010962172 -0.2849606128 3.9374599824 -0.3480671424 24.2522248683 -3.6829263849 0.6198470758 -1.5726191635 30.7326173253 Principal values of the NMR shielding tensor [ppm] ================================================== Component Value Principal Axes ---------------------------------------------------------------------- SIGMA_11 22.178087 0.9051 -0.2739 -0.3252 SIGMA_22 23.496762 -0.3538 -0.9094 -0.2188 SIGMA_33 32.211090 0.2358 -0.3131 0.9200 ---------------------------------------------------------------------- iso x y z ---------------------------------------------------------------------- DIA 22.262 12.388 6.821 47.578 PARA 3.700 9.790 16.676 -15.366 SUM 25.962 22.178 23.497 32.211 ---------------------------------------------------------------------- ============================================= CHEMICAL SHIELDING FOR NUCLEUS # 7 = Hydrogen ============================================= :: Atomic mass = 1.007825 Atomic mass number = 1 POSITION OF THE NUCLEUS (A) r_x r_y r_z 2.3138560 1.4695990 7.8429590 Sigma(mu,B): 26.4042143851 3.8954814354 -6.1438026347 5.7584203882 21.5294582937 -5.5356573823 -1.3006082733 -2.5873298664 24.8696658670 Principal values of the NMR shielding tensor [ppm] ================================================== Component Value Principal Axes ---------------------------------------------------------------------- SIGMA_11 18.037036 0.3608 -0.8748 -0.3235 SIGMA_22 21.838254 0.6431 -0.0179 0.7656 SIGMA_33 32.928049 -0.6755 -0.4842 0.5561 ---------------------------------------------------------------------- iso x y z ---------------------------------------------------------------------- DIA 31.370 23.292 33.953 36.866 PARA -7.102 -5.255 -12.114 -3.938 SUM 24.268 18.037 21.838 32.928 ---------------------------------------------------------------------- ============================================= CHEMICAL SHIELDING FOR NUCLEUS # 9 = Hydrogen ============================================= :: Atomic mass = 1.007825 Atomic mass number = 1 POSITION OF THE NUCLEUS (A) r_x r_y r_z 8.4599280 7.1392800 5.1591970 Sigma(mu,B): 24.9143726251 0.0216288344 1.0639618266 1.4857157553 28.5606203793 1.7142889299 5.3160895268 4.0396468712 30.1653613388 Principal values of the NMR shielding tensor [ppm] ================================================== Component Value Principal Axes ---------------------------------------------------------------------- SIGMA_11 23.337149 0.8765 0.1290 -0.4638 SIGMA_22 26.867879 0.3409 -0.8466 0.4088 SIGMA_33 33.435326 0.3399 0.5164 0.7860 ---------------------------------------------------------------------- iso x y z ---------------------------------------------------------------------- DIA 12.463 11.288 -14.475 40.576 PARA 15.417 12.049 41.342 -7.141 SUM 27.880 23.337 26.868 33.435 ---------------------------------------------------------------------- ============================================== CHEMICAL SHIELDING FOR NUCLEUS # 10 = Hydrogen ============================================== :: Atomic mass = 1.007825 Atomic mass number = 1 POSITION OF THE NUCLEUS (A) r_x r_y r_z 9.0493780 6.9897070 3.4739660 Sigma(mu,B): 29.0258783774 3.3660789306 -0.9705176481 2.1299965264 28.0491038296 -0.3900929379 -2.6173588370 -3.8253544513 26.7648281061 Principal values of the NMR shielding tensor [ppm] ================================================== Component Value Principal Axes ---------------------------------------------------------------------- SIGMA_11 25.177200 0.1341 -0.6665 -0.7334 SIGMA_22 26.053166 -0.7254 0.4382 -0.5308 SIGMA_33 32.609444 -0.6751 -0.6031 0.4247 ---------------------------------------------------------------------- iso x y z ---------------------------------------------------------------------- DIA 10.405 3.484 -9.497 37.229 PARA 17.542 21.693 35.551 -4.619 SUM 27.947 25.177 26.053 32.609 ---------------------------------------------------------------------- ============================================== CHEMICAL SHIELDING FOR NUCLEUS # 12 = Hydrogen ============================================== :: Atomic mass = 1.007825 Atomic mass number = 1 POSITION OF THE NUCLEUS (A) r_x r_y r_z 2.2236630 7.3193770 6.9910340 Sigma(mu,B): 26.1552618165 -3.2959680659 -5.5390262198 1.0695121576 22.2629216666 -0.8995761194 -2.9680554481 5.7851937335 31.1574003048 Principal values of the NMR shielding tensor [ppm] ================================================== Component Value Principal Axes ---------------------------------------------------------------------- SIGMA_11 21.636011 0.0081 0.9695 -0.2451 SIGMA_22 23.749472 -0.8772 -0.1108 -0.4672 SIGMA_33 34.190101 -0.4800 0.2188 0.8495 ---------------------------------------------------------------------- iso x y z ---------------------------------------------------------------------- DIA 21.226 21.903 6.673 35.103 PARA 5.299 -0.267 17.076 -0.913 SUM 26.525 21.636 23.749 34.190 ---------------------------------------------------------------------- ============================================== CHEMICAL SHIELDING FOR NUCLEUS # 13 = Hydrogen ============================================== :: Atomic mass = 1.007825 Atomic mass number = 1 POSITION OF THE NUCLEUS (A) r_x r_y r_z 2.1924420 8.2449140 5.4698540 Sigma(mu,B): 27.3570368656 -8.5257586478 -0.1292474018 -1.5387618127 28.8113265661 1.2866284881 -0.5469501836 -2.4386727779 25.6124839819 Principal values of the NMR shielding tensor [ppm] ================================================== Component Value Principal Axes ---------------------------------------------------------------------- SIGMA_11 22.854308 0.7337 0.6415 0.2239 SIGMA_22 25.751738 -0.1877 -0.1253 0.9742 SIGMA_33 33.174801 -0.6530 0.7568 -0.0285 ---------------------------------------------------------------------- iso x y z ---------------------------------------------------------------------- DIA 21.084 13.499 20.756 28.998 PARA 6.176 9.355 4.995 4.177 SUM 27.260 22.854 25.752 33.175 ---------------------------------------------------------------------- ============================================ CHEMICAL SHIELDING FOR NUCLEUS # 22 = Carbon ============================================ :: Atomic mass = 13.003355 Atomic mass number = 13 POSITION OF THE NUCLEUS (A) r_x r_y r_z 2.1100670 3.0255660 3.1005610 Sigma(mu,B): 137.7473924433 -8.1050088023 27.9622230186 -8.0876395726 134.1761192596 -9.1677393436 37.4860755840 -11.9401381436 124.8206847975 Principal values of the NMR shielding tensor [ppm] ================================================== Component Value Principal Axes ---------------------------------------------------------------------- SIGMA_11 97.660719 -0.6192 0.0882 0.7803 SIGMA_22 129.663216 -0.3236 -0.9340 -0.1511 SIGMA_33 169.420261 0.7155 -0.3461 0.6069 ---------------------------------------------------------------------- iso x y z ---------------------------------------------------------------------- DIA 270.191 268.717 269.405 272.450 PARA -137.943 -171.056 -139.741 -103.030 SUM 132.248 97.661 129.663 169.420 ---------------------------------------------------------------------- ============================================== CHEMICAL SHIELDING FOR NUCLEUS # 23 = Hydrogen ============================================== :: Atomic mass = 1.007825 Atomic mass number = 1 POSITION OF THE NUCLEUS (A) r_x r_y r_z 1.1010700 2.5893700 3.1984940 Sigma(mu,B): 31.6763267658 3.4889091669 4.8197142332 7.2853967178 21.6268643691 0.8590313021 7.6987051699 -0.9804238658 18.5414201643 Principal values of the NMR shielding tensor [ppm] ================================================== Component Value Principal Axes ---------------------------------------------------------------------- SIGMA_11 15.207984 -0.4336 0.3717 0.8209 SIGMA_22 20.697151 -0.1549 0.8667 -0.4742 SIGMA_33 35.939477 -0.8877 -0.3328 -0.3182 ---------------------------------------------------------------------- iso x y z ---------------------------------------------------------------------- DIA 52.507 51.142 54.979 51.401 PARA -28.559 -35.934 -34.282 -15.462 SUM 23.948 15.208 20.697 35.939 ---------------------------------------------------------------------- ============================================== CHEMICAL SHIELDING FOR NUCLEUS # 24 = Hydrogen ============================================== :: Atomic mass = 1.007825 Atomic mass number = 1 POSITION OF THE NUCLEUS (A) r_x r_y r_z 2.4411880 2.7812930 2.0828250 Sigma(mu,B): 21.1358085589 0.5879876623 6.4190184064 2.2552207819 20.3506375748 3.1478593084 7.4310526125 1.1065064027 24.6373786923 Principal values of the NMR shielding tensor [ppm] ================================================== Component Value Principal Axes ---------------------------------------------------------------------- SIGMA_11 15.735424 0.7833 0.0445 -0.6200 SIGMA_22 19.727198 0.1831 -0.9697 0.1618 SIGMA_33 30.661202 0.5940 0.2403 0.7677 ---------------------------------------------------------------------- iso x y z ---------------------------------------------------------------------- DIA 52.214 56.138 54.918 45.586 PARA -30.173 -40.402 -35.191 -14.925 SUM 22.041 15.735 19.727 30.661 ---------------------------------------------------------------------- ============================================ CHEMICAL SHIELDING FOR NUCLEUS # 25 = Carbon ============================================ :: Atomic mass = 13.003355 Atomic mass number = 13 POSITION OF THE NUCLEUS (A) r_x r_y r_z 6.6569260 2.3449910 1.7620520 Sigma(mu,B): 122.3057504999 4.6616632763 -24.4332579953 1.4579114068 125.4664441591 -18.5261667528 -28.6267225492 -9.8033738075 145.2866606890 Principal values of the NMR shielding tensor [ppm] ================================================== Component Value Principal Axes ---------------------------------------------------------------------- SIGMA_11 103.447218 0.7712 0.2652 0.5788 SIGMA_22 122.471444 0.3946 -0.9125 -0.1077 SIGMA_33 167.140194 -0.4996 -0.3114 0.8083 ---------------------------------------------------------------------- iso x y z ---------------------------------------------------------------------- DIA 252.147 232.863 243.003 280.575 PARA -121.128 -129.416 -120.532 -113.435 SUM 131.020 103.447 122.471 167.140 ---------------------------------------------------------------------- ============================================== CHEMICAL SHIELDING FOR NUCLEUS # 26 = Hydrogen ============================================== :: Atomic mass = 1.007825 Atomic mass number = 1 POSITION OF THE NUCLEUS (A) r_x r_y r_z 6.6967560 1.5948940 0.9522030 Sigma(mu,B): 20.0246609345 -0.5442857649 1.4324454716 -4.4163510380 28.8905294411 6.8591942806 -6.6378909852 4.7653188562 31.8760017745 Principal values of the NMR shielding tensor [ppm] ================================================== Component Value Principal Axes ---------------------------------------------------------------------- SIGMA_11 19.252000 0.9765 0.1798 0.1185 SIGMA_22 24.406790 -0.0668 0.7760 -0.6271 SIGMA_33 37.132401 -0.2048 0.6045 0.7698 ---------------------------------------------------------------------- iso x y z ---------------------------------------------------------------------- DIA 37.323 40.858 32.006 39.104 PARA -10.393 -21.606 -7.599 -1.972 SUM 26.930 19.252 24.407 37.132 ---------------------------------------------------------------------- ============================================== CHEMICAL SHIELDING FOR NUCLEUS # 27 = Hydrogen ============================================== :: Atomic mass = 1.007825 Atomic mass number = 1 POSITION OF THE NUCLEUS (A) r_x r_y r_z 7.6891190 2.4600760 2.1190370 Sigma(mu,B): 28.4150980671 0.9005053115 -0.3963653274 -4.3349689100 29.9719339195 0.3346260558 -6.9396819714 0.7797149110 29.5666386603 Principal values of the NMR shielding tensor [ppm] ================================================== Component Value Principal Axes ---------------------------------------------------------------------- SIGMA_11 25.083702 -0.7702 -0.2016 -0.6051 SIGMA_22 29.455137 0.1209 0.8854 -0.4488 SIGMA_33 33.414832 -0.6263 0.4188 0.6576 ---------------------------------------------------------------------- iso x y z ---------------------------------------------------------------------- DIA 34.216 38.253 28.162 36.234 PARA -4.898 -13.169 1.293 -2.819 SUM 29.318 25.084 29.455 33.415 ---------------------------------------------------------------------- ============================================ CHEMICAL SHIELDING FOR NUCLEUS # 28 = Carbon ============================================ :: Atomic mass = 13.003355 Atomic mass number = 13 POSITION OF THE NUCLEUS (A) r_x r_y r_z 7.3511880 5.3077070 2.5450730 Sigma(mu,B): 146.7801335952 16.9097702635 18.3105762424 15.0708769535 116.9502116474 9.7269779756 7.2715766880 9.6495557168 137.0573653669 Principal values of the NMR shielding tensor [ppm] ================================================== Component Value Principal Axes ---------------------------------------------------------------------- SIGMA_11 109.353905 0.3383 -0.9260 0.1676 SIGMA_22 128.285579 0.5412 0.0457 -0.8397 SIGMA_33 163.148227 0.7698 0.3748 0.5166 ---------------------------------------------------------------------- iso x y z ---------------------------------------------------------------------- DIA 224.727 200.825 213.680 259.676 PARA -91.131 -91.471 -85.395 -96.528 SUM 133.596 109.354 128.286 163.148 ---------------------------------------------------------------------- ============================================== CHEMICAL SHIELDING FOR NUCLEUS # 29 = Hydrogen ============================================== :: Atomic mass = 1.007825 Atomic mass number = 1 POSITION OF THE NUCLEUS (A) r_x r_y r_z 7.7611940 6.0367840 1.8240670 Sigma(mu,B): 30.9778297252 2.6595834634 0.0698466693 3.4030003363 29.1981548496 -0.0785377498 -3.1097883397 -3.1784854530 32.2096413201 Principal values of the NMR shielding tensor [ppm] ================================================== Component Value Principal Axes ---------------------------------------------------------------------- SIGMA_11 26.894952 0.5731 -0.8150 -0.0858 SIGMA_22 30.501597 0.5490 0.3041 0.7785 SIGMA_33 34.989077 -0.6084 -0.4933 0.6217 ---------------------------------------------------------------------- iso x y z ---------------------------------------------------------------------- DIA 22.643 16.385 13.888 37.655 PARA 8.152 10.510 16.613 -2.666 SUM 30.795 26.895 30.502 34.989 ---------------------------------------------------------------------- ============================================== CHEMICAL SHIELDING FOR NUCLEUS # 30 = Hydrogen ============================================== :: Atomic mass = 1.007825 Atomic mass number = 1 POSITION OF THE NUCLEUS (A) r_x r_y r_z 8.0772940 4.4835780 2.5903740 Sigma(mu,B): 31.3858576719 0.6586257771 0.9578973451 -4.2238775419 32.0156153974 -0.0917365699 -3.0941327326 0.0250598809 28.1163923410 Principal values of the NMR shielding tensor [ppm] ================================================== Component Value Principal Axes ---------------------------------------------------------------------- SIGMA_11 27.716619 0.3425 0.1492 0.9276 SIGMA_22 30.207666 0.6696 0.6537 -0.3524 SIGMA_33 33.593580 -0.6590 0.7419 0.1240 ---------------------------------------------------------------------- iso x y z ---------------------------------------------------------------------- DIA 23.778 13.926 27.253 30.154 PARA 6.728 13.790 2.954 3.440 SUM 30.506 27.717 30.208 33.594 ---------------------------------------------------------------------- ============================================ CHEMICAL SHIELDING FOR NUCLEUS # 31 = Carbon ============================================ :: Atomic mass = 13.003355 Atomic mass number = 13 POSITION OF THE NUCLEUS (A) r_x r_y r_z 6.1670510 3.6585690 1.1637550 Sigma(mu,B): 101.6543143044 -5.9717796606 3.8587019726 -13.8337406329 151.5785213166 21.2552123298 -9.5694112894 18.8492614597 149.0946010846 Principal values of the NMR shielding tensor [ppm] ================================================== Component Value Principal Axes ---------------------------------------------------------------------- SIGMA_11 99.739728 0.9803 0.1962 -0.0230 SIGMA_22 130.949401 -0.1479 0.6519 -0.7437 SIGMA_33 171.638308 -0.1309 0.7325 0.6681 ---------------------------------------------------------------------- iso x y z ---------------------------------------------------------------------- DIA 257.156 257.883 265.618 247.967 PARA -123.047 -158.143 -134.668 -76.329 SUM 134.109 99.740 130.949 171.638 ---------------------------------------------------------------------- ============================================== CHEMICAL SHIELDING FOR NUCLEUS # 32 = Hydrogen ============================================== :: Atomic mass = 1.007825 Atomic mass number = 1 POSITION OF THE NUCLEUS (A) r_x r_y r_z 6.8555990 3.9238840 0.3433500 Sigma(mu,B): 20.5255917173 0.7718465364 0.0182001317 -1.3767403310 25.7188419848 2.3543019282 -7.7071360126 1.9419412224 34.9525447231 Principal values of the NMR shielding tensor [ppm] ================================================== Component Value Principal Axes ---------------------------------------------------------------------- SIGMA_11 19.556288 -0.9682 0.0386 -0.2472 SIGMA_22 25.289747 0.0859 0.9793 -0.1835 SIGMA_33 36.350944 -0.2349 0.1989 0.9514 ---------------------------------------------------------------------- iso x y z ---------------------------------------------------------------------- DIA 36.707 37.035 32.827 40.259 PARA -9.641 -17.479 -7.537 -3.909 SUM 27.066 19.556 25.290 36.351 ---------------------------------------------------------------------- ============================================== CHEMICAL SHIELDING FOR NUCLEUS # 33 = Hydrogen ============================================== :: Atomic mass = 1.007825 Atomic mass number = 1 POSITION OF THE NUCLEUS (A) r_x r_y r_z 5.1793000 3.5209900 0.7042930 Sigma(mu,B): 19.8833395656 1.1111821330 9.6833528465 0.1926000506 22.6786832310 5.8679103558 1.5963250202 2.3478048557 27.8119420133 Principal values of the NMR shielding tensor [ppm] ================================================== Component Value Principal Axes ---------------------------------------------------------------------- SIGMA_11 16.606064 0.8229 0.2551 -0.5077 SIGMA_22 21.400634 0.4063 -0.8888 0.2120 SIGMA_33 32.367267 0.3971 0.3808 0.8350 ---------------------------------------------------------------------- iso x y z ---------------------------------------------------------------------- DIA 44.091 51.435 45.762 35.077 PARA -20.633 -34.829 -24.361 -2.710 SUM 23.458 16.606 21.401 32.367 ---------------------------------------------------------------------- ============================================ CHEMICAL SHIELDING FOR NUCLEUS # 34 = Carbon ============================================ :: Atomic mass = 13.003355 Atomic mass number = 13 POSITION OF THE NUCLEUS (A) r_x r_y r_z 4.5925330 1.1895010 2.4547640 Sigma(mu,B): 150.5720830195 28.6506344249 0.7081189828 17.0435289982 123.5090848563 15.1979400725 3.2450500864 22.3145181250 119.6317294446 Principal values of the NMR shielding tensor [ppm] ================================================== Component Value Principal Axes ---------------------------------------------------------------------- SIGMA_11 98.386833 -0.2960 0.7295 -0.6165 SIGMA_22 128.889777 0.5135 -0.4227 -0.7468 SIGMA_33 166.436287 -0.8054 -0.5377 -0.2495 ---------------------------------------------------------------------- iso x y z ---------------------------------------------------------------------- DIA 270.418 269.192 277.989 264.073 PARA -139.180 -170.805 -149.099 -97.636 SUM 131.238 98.387 128.890 166.436 ---------------------------------------------------------------------- ============================================== CHEMICAL SHIELDING FOR NUCLEUS # 35 = Hydrogen ============================================== :: Atomic mass = 1.007825 Atomic mass number = 1 POSITION OF THE NUCLEUS (A) r_x r_y r_z 4.7938880 0.1776790 2.0655260 Sigma(mu,B): 22.3144225005 5.1416093113 0.8267454002 2.0895322089 29.6776368470 7.5595474421 0.8660287261 10.3294979499 21.1259898183 Principal values of the NMR shielding tensor [ppm] ================================================== Component Value Principal Axes ---------------------------------------------------------------------- SIGMA_11 15.259747 0.1848 -0.5511 0.8137 SIGMA_22 21.651170 -0.9515 0.1070 0.2886 SIGMA_33 36.207132 -0.2461 -0.8275 -0.5046 ---------------------------------------------------------------------- iso x y z ---------------------------------------------------------------------- DIA 50.396 49.124 55.105 46.958 PARA -26.023 -33.864 -33.454 -10.750 SUM 24.373 15.260 21.651 36.207 ---------------------------------------------------------------------- ============================================== CHEMICAL SHIELDING FOR NUCLEUS # 36 = Hydrogen ============================================== :: Atomic mass = 1.007825 Atomic mass number = 1 POSITION OF THE NUCLEUS (A) r_x r_y r_z 4.1937420 1.7547140 1.6031320 Sigma(mu,B): 23.5267357603 3.7274604638 5.8280072383 1.8421829509 18.6324990007 4.1614620238 3.3511575683 4.6877028783 24.4922802329 Principal values of the NMR shielding tensor [ppm] ================================================== Component Value Principal Axes ---------------------------------------------------------------------- SIGMA_11 16.238414 -0.0612 0.8935 -0.4449 SIGMA_22 19.597830 -0.8030 0.2206 0.5536 SIGMA_33 30.815271 0.5928 0.3912 0.7040 ---------------------------------------------------------------------- iso x y z ---------------------------------------------------------------------- DIA 51.019 55.438 55.161 42.457 PARA -28.802 -39.200 -35.563 -11.642 SUM 22.217 16.238 19.598 30.815 ---------------------------------------------------------------------- ============================================ CHEMICAL SHIELDING FOR NUCLEUS # 37 = Carbon ============================================ :: Atomic mass = 13.003355 Atomic mass number = 13 POSITION OF THE NUCLEUS (A) r_x r_y r_z 2.5358980 2.2919110 5.4112120 Sigma(mu,B): 120.7974191582 5.8196127287 -11.8856417524 9.7531437179 105.3905962993 -2.2274577746 0.4873880941 -3.1484973410 156.9104355565 Principal values of the NMR shielding tensor [ppm] ================================================== Component Value Principal Axes ---------------------------------------------------------------------- SIGMA_11 102.139376 0.3837 -0.9234 -0.0054 SIGMA_22 122.882778 0.9084 0.3764 0.1819 SIGMA_33 158.076297 -0.1659 -0.0747 0.9833 ---------------------------------------------------------------------- iso x y z ---------------------------------------------------------------------- DIA 256.551 256.665 241.261 271.727 PARA -128.852 -154.526 -118.378 -113.651 SUM 127.699 102.139 122.883 158.076 ---------------------------------------------------------------------- ============================================== CHEMICAL SHIELDING FOR NUCLEUS # 38 = Hydrogen ============================================== :: Atomic mass = 1.007825 Atomic mass number = 1 POSITION OF THE NUCLEUS (A) r_x r_y r_z 1.8956870 1.4013400 5.5377330 Sigma(mu,B): 27.1259014298 6.9740358854 -4.7470646885 7.3716673340 24.4470785123 -4.2832425217 -0.9642108074 -0.9896483566 25.3660466756 Principal values of the NMR shielding tensor [ppm] ================================================== Component Value Principal Axes ---------------------------------------------------------------------- SIGMA_11 18.482568 0.6314 -0.7747 -0.0348 SIGMA_22 23.758447 0.3182 0.2179 0.9226 SIGMA_33 34.698011 -0.7072 -0.5936 0.3841 ---------------------------------------------------------------------- iso x y z ---------------------------------------------------------------------- DIA 46.221 54.305 40.892 43.468 PARA -20.575 -35.822 -17.133 -8.770 SUM 25.646 18.483 23.758 34.698 ---------------------------------------------------------------------- ============================================== CHEMICAL SHIELDING FOR NUCLEUS # 39 = Hydrogen ============================================== :: Atomic mass = 1.007825 Atomic mass number = 1 POSITION OF THE NUCLEUS (A) r_x r_y r_z 1.9241100 3.1772940 5.6410890 Sigma(mu,B): 27.3076494086 -0.1944717267 -8.7842241767 3.0393144005 24.4584271378 -1.7579341135 -1.0556070728 -1.2562404407 24.1277812717 Principal values of the NMR shielding tensor [ppm] ================================================== Component Value Principal Axes ---------------------------------------------------------------------- SIGMA_11 20.506292 0.5680 0.1068 0.8161 SIGMA_22 23.907406 0.2889 -0.9543 -0.0762 SIGMA_33 31.480160 -0.7707 -0.2791 0.5729 ---------------------------------------------------------------------- iso x y z ---------------------------------------------------------------------- DIA 40.008 32.982 55.171 31.870 PARA -14.710 -12.476 -31.264 -0.389 SUM 25.298 20.506 23.907 31.480 ---------------------------------------------------------------------- ============================================ CHEMICAL SHIELDING FOR NUCLEUS # 40 = Carbon ============================================ :: Atomic mass = 13.003355 Atomic mass number = 13 POSITION OF THE NUCLEUS (A) r_x r_y r_z 7.3516160 5.9513660 3.9326950 Sigma(mu,B): 4.6341800024 -59.0660907709 -2.4889884879 -63.5211828799 38.4050517418 -61.2904766745 -6.3494600803 -59.6836861313 -39.4904619172 Principal values of the NMR shielding tensor [ppm] ================================================== Component Value Principal Axes ---------------------------------------------------------------------- SIGMA_11 -87.209156 -0.4016 -0.5490 -0.7330 SIGMA_22 -10.308719 -0.7702 -0.2306 0.5947 SIGMA_33 101.066645 0.4955 -0.8034 0.3302 ---------------------------------------------------------------------- iso x y z ---------------------------------------------------------------------- DIA 254.907 259.044 248.726 256.952 PARA -253.725 -346.253 -259.035 -155.886 SUM 1.183 -87.209 -10.309 101.067 ---------------------------------------------------------------------- ============================================ CHEMICAL SHIELDING FOR NUCLEUS # 41 = Carbon ============================================ :: Atomic mass = 13.003355 Atomic mass number = 13 POSITION OF THE NUCLEUS (A) r_x r_y r_z 1.9754830 4.5385500 3.2606550 Sigma(mu,B): 158.1828049535 18.4166251960 2.8680546263 24.3454708175 129.7824405669 2.5243160766 0.1887367471 -5.3331981447 104.3083155784 Principal values of the NMR shielding tensor [ppm] ================================================== Component Value Principal Axes ---------------------------------------------------------------------- SIGMA_11 104.032236 -0.0733 0.1149 0.9907 SIGMA_22 118.584562 -0.4666 0.8739 -0.1359 SIGMA_33 169.656763 -0.8814 -0.4722 -0.0105 ---------------------------------------------------------------------- iso x y z ---------------------------------------------------------------------- DIA 265.496 255.209 269.563 271.716 PARA -134.738 -151.177 -150.979 -102.059 SUM 130.758 104.032 118.585 169.657 ---------------------------------------------------------------------- ============================================== CHEMICAL SHIELDING FOR NUCLEUS # 42 = Hydrogen ============================================== :: Atomic mass = 1.007825 Atomic mass number = 1 POSITION OF THE NUCLEUS (A) r_x r_y r_z 1.2528050 4.8874550 2.5047560 Sigma(mu,B): 31.9138953621 -1.8375993912 6.1741913785 1.7265898088 21.8339981917 -0.8408754030 9.5627330702 -2.3590460225 20.4611484133 Principal values of the NMR shielding tensor [ppm] ================================================== Component Value Principal Axes ---------------------------------------------------------------------- SIGMA_11 16.111264 -0.4321 0.2389 0.8696 SIGMA_22 22.135808 0.1570 0.9695 -0.1883 SIGMA_33 35.961970 -0.8880 0.0552 -0.4565 ---------------------------------------------------------------------- iso x y z ---------------------------------------------------------------------- DIA 47.170 47.951 47.887 45.673 PARA -22.434 -31.840 -25.751 -9.711 SUM 24.736 16.111 22.136 35.962 ---------------------------------------------------------------------- ============================================== CHEMICAL SHIELDING FOR NUCLEUS # 43 = Hydrogen ============================================== :: Atomic mass = 1.007825 Atomic mass number = 1 POSITION OF THE NUCLEUS (A) r_x r_y r_z 1.5463040 4.7577700 4.2461370 Sigma(mu,B): 30.8439919731 -0.5160025844 -5.0517515913 4.7485646514 22.6637716822 0.8045660010 0.0471423930 0.1020132062 21.3924311018 Principal values of the NMR shielding tensor [ppm] ================================================== Component Value Principal Axes ---------------------------------------------------------------------- SIGMA_11 20.320383 0.2896 -0.4272 0.8565 SIGMA_22 22.700249 -0.0850 0.8799 0.4676 SIGMA_33 31.879562 -0.9534 -0.2082 0.2185 ---------------------------------------------------------------------- iso x y z ---------------------------------------------------------------------- DIA 49.329 39.914 54.176 53.896 PARA -24.362 -19.594 -31.475 -22.017 SUM 24.967 20.320 22.700 31.880 ---------------------------------------------------------------------- ============================================ CHEMICAL SHIELDING FOR NUCLEUS # 44 = Carbon ============================================ :: Atomic mass = 13.003355 Atomic mass number = 13 POSITION OF THE NUCLEUS (A) r_x r_y r_z 6.6406370 0.9640910 3.7418140 Sigma(mu,B): 124.2651513071 -6.8110329928 27.6487685598 -18.9598677980 131.0132708968 -15.5602412195 29.4648426852 -2.5925671927 130.7454005815 Principal values of the NMR shielding tensor [ppm] ================================================== Component Value Principal Axes ---------------------------------------------------------------------- SIGMA_11 98.321002 -0.7616 -0.1236 0.6362 SIGMA_22 124.166354 0.1916 0.8949 0.4031 SIGMA_33 163.536467 0.6191 -0.4289 0.6579 ---------------------------------------------------------------------- iso x y z ---------------------------------------------------------------------- DIA 244.484 243.061 218.074 272.317 PARA -115.810 -144.740 -93.908 -108.781 SUM 128.675 98.321 124.166 163.536 ---------------------------------------------------------------------- ============================================== CHEMICAL SHIELDING FOR NUCLEUS # 45 = Hydrogen ============================================== :: Atomic mass = 1.007825 Atomic mass number = 1 POSITION OF THE NUCLEUS (A) r_x r_y r_z 7.1789440 0.2008630 3.1505540 Sigma(mu,B): 24.9904102234 -1.6270603477 2.6153095294 -7.0114926296 32.9908922015 0.2746706784 0.2349729755 2.8189851378 24.9723051634 Principal values of the NMR shielding tensor [ppm] ================================================== Component Value Principal Axes ---------------------------------------------------------------------- SIGMA_11 21.882271 -0.7594 -0.3698 0.5353 SIGMA_22 26.119367 0.5240 0.1402 0.8401 SIGMA_33 34.951970 -0.3858 0.9185 0.0873 ---------------------------------------------------------------------- iso x y z ---------------------------------------------------------------------- DIA 37.817 44.218 30.229 39.004 PARA -10.166 -22.336 -4.110 -4.052 SUM 27.651 21.882 26.119 34.952 ---------------------------------------------------------------------- ============================================== CHEMICAL SHIELDING FOR NUCLEUS # 46 = Hydrogen ============================================== :: Atomic mass = 1.007825 Atomic mass number = 1 POSITION OF THE NUCLEUS (A) r_x r_y r_z 5.9768890 0.4174670 4.4283680 Sigma(mu,B): 25.5156619295 2.7273635965 -2.2934144875 -4.1256934695 31.0684868309 -4.8249235979 0.7319855610 -1.2932254303 22.8967947436 Principal values of the NMR shielding tensor [ppm] ================================================== Component Value Principal Axes ---------------------------------------------------------------------- SIGMA_11 21.638981 0.2417 0.3156 0.9176 SIGMA_22 25.728502 0.9682 -0.0162 -0.2495 SIGMA_33 32.113460 -0.0639 0.9488 -0.3095 ---------------------------------------------------------------------- iso x y z ---------------------------------------------------------------------- DIA 39.406 34.269 42.035 41.913 PARA -12.912 -12.630 -16.307 -9.800 SUM 26.494 21.639 25.729 32.113 ---------------------------------------------------------------------- ============================================ CHEMICAL SHIELDING FOR NUCLEUS # 47 = Carbon ============================================ :: Atomic mass = 13.003355 Atomic mass number = 13 POSITION OF THE NUCLEUS (A) r_x r_y r_z 7.6407040 1.6942730 4.6243800 Sigma(mu,B): -20.2645205807 12.0673218147 -90.6718971512 7.8076449012 10.8002724693 -19.7326045617 -84.9858444772 -11.1020404557 18.7494110742 Principal values of the NMR shielding tensor [ppm] ================================================== Component Value Principal Axes ---------------------------------------------------------------------- SIGMA_11 -90.762686 -0.7787 -0.0190 -0.6272 SIGMA_22 6.798342 0.1500 -0.9762 -0.1567 SIGMA_33 93.249507 0.6092 0.2161 -0.7630 ---------------------------------------------------------------------- iso x y z ---------------------------------------------------------------------- DIA 256.823 267.966 250.069 252.435 PARA -253.728 -358.728 -243.271 -159.185 SUM 3.095 -90.763 6.798 93.250 ---------------------------------------------------------------------- ============================================ CHEMICAL SHIELDING FOR NUCLEUS # 48 = Carbon ============================================ :: Atomic mass = 13.003355 Atomic mass number = 13 POSITION OF THE NUCLEUS (A) r_x r_y r_z 3.5403570 1.0804010 3.5532790 Sigma(mu,B): 114.6082718266 -10.3724732014 -20.3332379655 -8.9693397900 153.8006399324 17.2356433135 -9.6748438025 19.2859659430 111.8905308060 Principal values of the NMR shielding tensor [ppm] ================================================== Component Value Principal Axes ---------------------------------------------------------------------- SIGMA_11 97.097435 0.5927 -0.1535 0.7907 SIGMA_22 118.322338 -0.7539 -0.4513 0.4775 SIGMA_33 164.879670 0.2835 -0.8791 -0.3832 ---------------------------------------------------------------------- iso x y z ---------------------------------------------------------------------- DIA 268.902 259.747 261.919 285.040 PARA -142.135 -162.650 -143.596 -120.161 SUM 126.766 97.097 118.322 164.880 ---------------------------------------------------------------------- ============================================== CHEMICAL SHIELDING FOR NUCLEUS # 49 = Hydrogen ============================================== :: Atomic mass = 1.007825 Atomic mass number = 1 POSITION OF THE NUCLEUS (A) r_x r_y r_z 2.7001150 0.4831180 3.1578840 Sigma(mu,B): 24.8331025319 9.8378714348 0.3088572204 5.8178244834 28.5664529803 3.8728459908 0.7061637494 7.1955075423 18.4056735224 Principal values of the NMR shielding tensor [ppm] ================================================== Component Value Principal Axes ---------------------------------------------------------------------- SIGMA_11 14.878837 -0.3721 0.5229 -0.7669 SIGMA_22 20.909159 0.7393 -0.3326 -0.5855 SIGMA_33 36.017233 -0.5612 -0.7848 -0.2628 ---------------------------------------------------------------------- iso x y z ---------------------------------------------------------------------- DIA 51.285 51.741 53.548 48.567 PARA -27.350 -36.862 -32.639 -12.550 SUM 23.935 14.879 20.909 36.017 ---------------------------------------------------------------------- ============================================== CHEMICAL SHIELDING FOR NUCLEUS # 50 = Hydrogen ============================================== :: Atomic mass = 1.007825 Atomic mass number = 1 POSITION OF THE NUCLEUS (A) r_x r_y r_z 3.9431750 0.5275400 4.4134140 Sigma(mu,B): 23.1859090677 4.3252949727 -3.7007777354 -1.2478435784 32.9814506755 -2.5263773161 -1.6203778671 2.7248370753 20.2383053931 Principal values of the NMR shielding tensor [ppm] ================================================== Component Value Principal Axes ---------------------------------------------------------------------- SIGMA_11 18.617329 0.5176 -0.0613 0.8534 SIGMA_22 24.563288 -0.8409 0.1476 0.5207 SIGMA_33 33.225048 -0.1579 -0.9871 0.0248 ---------------------------------------------------------------------- iso x y z ---------------------------------------------------------------------- DIA 49.132 53.718 44.834 48.843 PARA -23.663 -35.101 -20.270 -15.618 SUM 25.469 18.617 24.563 33.225 ---------------------------------------------------------------------- ============================================ CHEMICAL SHIELDING FOR NUCLEUS # 51 = Carbon ============================================ :: Atomic mass = 13.003355 Atomic mass number = 13 POSITION OF THE NUCLEUS (A) r_x r_y r_z 3.1726550 6.5655280 3.8448780 Sigma(mu,B): 105.7929326157 -13.5786989281 0.5784679621 -9.8791545283 140.2181197662 19.1793527051 0.1727419990 12.8386823151 143.1035263613 Principal values of the NMR shielding tensor [ppm] ================================================== Component Value Principal Axes ---------------------------------------------------------------------- SIGMA_11 101.464880 0.9305 0.3389 -0.1387 SIGMA_22 128.765244 -0.3346 0.6330 -0.6980 SIGMA_33 158.884454 -0.1488 0.6960 0.7025 ---------------------------------------------------------------------- iso x y z ---------------------------------------------------------------------- DIA 240.555 223.220 233.243 265.201 PARA -110.850 -121.755 -104.478 -106.316 SUM 129.705 101.465 128.765 158.884 ---------------------------------------------------------------------- ============================================== CHEMICAL SHIELDING FOR NUCLEUS # 52 = Hydrogen ============================================== :: Atomic mass = 1.007825 Atomic mass number = 1 POSITION OF THE NUCLEUS (A) r_x r_y r_z 2.3742180 7.2015240 3.4298380 Sigma(mu,B): 29.5450661551 -9.3875398702 0.3403675918 -3.2728209358 29.1605532236 0.7676530889 0.9367925634 -1.3168838278 28.3185483996 Principal values of the NMR shielding tensor [ppm] ================================================== Component Value Principal Axes ---------------------------------------------------------------------- SIGMA_11 23.008100 0.6972 0.7153 -0.0469 SIGMA_22 28.273291 -0.0299 0.0944 0.9951 SIGMA_33 35.742777 0.7162 -0.6924 0.0872 ---------------------------------------------------------------------- iso x y z ---------------------------------------------------------------------- DIA 34.003 33.632 22.468 45.909 PARA -4.995 -10.623 5.805 -10.166 SUM 29.008 23.008 28.273 35.743 ---------------------------------------------------------------------- ============================================== CHEMICAL SHIELDING FOR NUCLEUS # 53 = Hydrogen ============================================== :: Atomic mass = 1.007825 Atomic mass number = 1 POSITION OF THE NUCLEUS (A) r_x r_y r_z 4.1114940 7.1189710 3.7130790 Sigma(mu,B): 31.9977294620 -4.7886346397 -1.1738570654 -0.5062046875 30.9741787601 3.1299181198 -2.6948496587 -1.2726856835 27.0472244033 Principal values of the NMR shielding tensor [ppm] ================================================== Component Value Principal Axes ---------------------------------------------------------------------- SIGMA_11 26.380968 0.3236 -0.0048 0.9462 SIGMA_22 28.889143 -0.5657 -0.8026 0.1894 SIGMA_33 34.749021 0.7585 -0.5965 -0.2624 ---------------------------------------------------------------------- iso x y z ---------------------------------------------------------------------- DIA 26.313 9.928 49.249 19.761 PARA 3.694 16.453 -20.360 14.988 SUM 30.006 26.381 28.889 34.749 ---------------------------------------------------------------------- ============================================ CHEMICAL SHIELDING FOR NUCLEUS # 54 = Carbon ============================================ :: Atomic mass = 13.003355 Atomic mass number = 13 POSITION OF THE NUCLEUS (A) r_x r_y r_z 3.6417200 2.2419420 6.4686780 Sigma(mu,B): -14.0871944631 -17.6926587444 -34.9719838819 -20.8863063251 78.2020902088 37.5928134654 -29.7073698906 38.4723666672 -65.9926349101 Principal values of the NMR shielding tensor [ppm] ================================================== Component Value Principal Axes ---------------------------------------------------------------------- SIGMA_11 -85.962950 -0.3664 0.1689 -0.9150 SIGMA_22 -10.269378 0.8973 0.3243 -0.2994 SIGMA_33 94.354589 -0.2462 0.9307 0.2704 ---------------------------------------------------------------------- iso x y z ---------------------------------------------------------------------- DIA 260.637 270.487 258.018 253.405 PARA -261.263 -356.450 -268.288 -159.050 SUM -0.626 -85.963 -10.269 94.355 ---------------------------------------------------------------------- ============================================ CHEMICAL SHIELDING FOR NUCLEUS # 55 = Carbon ============================================ :: Atomic mass = 13.003355 Atomic mass number = 13 POSITION OF THE NUCLEUS (A) r_x r_y r_z 2.9751230 6.3764930 5.3380560 Sigma(mu,B): 70.1971607470 40.1950640126 35.4639460798 43.1718504498 10.0386228170 -11.6657686837 37.8776309200 -14.9200975776 -70.9954105910 Principal values of the NMR shielding tensor [ppm] ================================================== Component Value Principal Axes ---------------------------------------------------------------------- SIGMA_11 -85.895062 -0.2846 0.2518 0.9250 SIGMA_22 -0.823115 -0.3377 0.8767 -0.3425 SIGMA_33 95.958550 0.8972 0.4098 0.1644 ---------------------------------------------------------------------- iso x y z ---------------------------------------------------------------------- DIA 257.667 264.698 265.666 242.638 PARA -254.587 -350.593 -266.489 -146.679 SUM 3.080 -85.895 -0.823 95.959 ---------------------------------------------------------------------- ============================================ CHEMICAL SHIELDING FOR NUCLEUS # 56 = Carbon ============================================ :: Atomic mass = 13.003355 Atomic mass number = 13 POSITION OF THE NUCLEUS (A) r_x r_y r_z 3.6695850 5.4778520 1.7399150 Sigma(mu,B): 135.0363986812 -4.1313843576 -9.4010920483 -0.2027698800 102.1366850160 -6.1976324657 -10.8333456515 -20.0247099433 164.7541947089 Principal values of the NMR shielding tensor [ppm] ================================================== Component Value Principal Axes ---------------------------------------------------------------------- SIGMA_11 99.013692 0.1178 0.9702 0.2116 SIGMA_22 132.928994 0.9574 -0.1676 0.2353 SIGMA_33 169.984593 -0.2638 -0.1749 0.9486 ---------------------------------------------------------------------- iso x y z ---------------------------------------------------------------------- DIA 254.559 254.300 255.582 253.794 PARA -120.583 -155.287 -122.653 -83.809 SUM 133.976 99.014 132.929 169.985 ---------------------------------------------------------------------- ============================================== CHEMICAL SHIELDING FOR NUCLEUS # 57 = Hydrogen ============================================== :: Atomic mass = 1.007825 Atomic mass number = 1 POSITION OF THE NUCLEUS (A) r_x r_y r_z 3.0885310 6.2827260 1.2591950 Sigma(mu,B): 27.1174605921 -6.4121914301 6.7235723854 -2.0182464045 21.7628810388 -1.1544991832 2.3469610974 -7.3456980588 32.1833449455 Principal values of the NMR shielding tensor [ppm] ================================================== Component Value Principal Axes ---------------------------------------------------------------------- SIGMA_11 19.195317 0.3906 0.9065 0.1602 SIGMA_22 24.800683 -0.7674 0.2245 0.6006 SIGMA_33 37.067687 0.5085 -0.3576 0.7833 ---------------------------------------------------------------------- iso x y z ---------------------------------------------------------------------- DIA 39.506 41.369 33.704 43.445 PARA -12.485 -22.173 -8.903 -6.377 SUM 27.021 19.195 24.801 37.068 ---------------------------------------------------------------------- ============================================== CHEMICAL SHIELDING FOR NUCLEUS # 58 = Hydrogen ============================================== :: Atomic mass = 1.007825 Atomic mass number = 1 POSITION OF THE NUCLEUS (A) r_x r_y r_z 3.4416690 4.5615430 1.1798820 Sigma(mu,B): 23.0101050988 -0.4403689517 5.2231180844 2.4047286444 17.4929756345 6.9182005019 2.2481587478 -0.2703992621 29.1186163892 Principal values of the NMR shielding tensor [ppm] ================================================== Component Value Principal Axes ---------------------------------------------------------------------- SIGMA_11 16.609718 0.0019 0.9663 -0.2573 SIGMA_22 21.296323 -0.9141 0.1061 0.3915 SIGMA_33 31.715655 0.4056 0.2345 0.8835 ---------------------------------------------------------------------- iso x y z ---------------------------------------------------------------------- DIA 44.857 52.665 45.056 36.850 PARA -21.650 -36.056 -23.759 -5.135 SUM 23.207 16.610 21.296 31.716 ---------------------------------------------------------------------- ============================================ CHEMICAL SHIELDING FOR NUCLEUS # 59 = Carbon ============================================ :: Atomic mass = 13.003355 Atomic mass number = 13 POSITION OF THE NUCLEUS (A) r_x r_y r_z 5.1513100 5.8277770 1.6132480 Sigma(mu,B): 137.9908469002 -21.0482614955 17.4690605128 -21.5995277522 134.3662293859 -17.3056316831 4.6772741537 -19.8736903271 117.5723733964 Principal values of the NMR shielding tensor [ppm] ================================================== Component Value Principal Axes ---------------------------------------------------------------------- SIGMA_11 105.298262 0.1195 0.5956 0.7943 SIGMA_22 118.132563 0.7559 0.4642 -0.4617 SIGMA_33 166.498625 -0.6437 0.6556 -0.3948 ---------------------------------------------------------------------- iso x y z ---------------------------------------------------------------------- DIA 252.084 225.967 256.753 273.534 PARA -122.108 -120.669 -138.620 -107.035 SUM 129.976 105.298 118.133 166.499 ---------------------------------------------------------------------- ============================================== CHEMICAL SHIELDING FOR NUCLEUS # 60 = Hydrogen ============================================== :: Atomic mass = 1.007825 Atomic mass number = 1 POSITION OF THE NUCLEUS (A) r_x r_y r_z 5.3573660 6.0198150 0.5461060 Sigma(mu,B): 26.1426055159 -3.4187825201 1.7900296750 0.3182893075 22.4417492795 -1.8437822932 -0.7966250896 -8.8730043915 34.9731776934 Principal values of the NMR shielding tensor [ppm] ================================================== Component Value Principal Axes ---------------------------------------------------------------------- SIGMA_11 20.184254 0.2124 0.9210 0.3266 SIGMA_22 26.328212 0.9728 -0.1677 -0.1598 SIGMA_33 37.045067 0.0924 -0.3516 0.9316 ---------------------------------------------------------------------- iso x y z ---------------------------------------------------------------------- DIA 32.430 33.502 25.926 37.862 PARA -4.577 -13.317 0.402 -0.816 SUM 27.853 20.184 26.328 37.045 ---------------------------------------------------------------------- ============================================== CHEMICAL SHIELDING FOR NUCLEUS # 61 = Hydrogen ============================================== :: Atomic mass = 1.007825 Atomic mass number = 1 POSITION OF THE NUCLEUS (A) r_x r_y r_z 5.3733410 6.7643750 2.1419070 Sigma(mu,B): 30.2471476582 -5.4282186148 1.1921005972 -1.0528527419 31.4737362315 0.3958601194 -1.6969121841 -5.1119796861 28.7697340202 Principal values of the NMR shielding tensor [ppm] ================================================== Component Value Principal Axes ---------------------------------------------------------------------- SIGMA_11 26.240607 0.5216 0.5974 0.6091 SIGMA_22 29.591958 0.6470 0.1884 -0.7388 SIGMA_33 34.658053 -0.5562 0.7795 -0.2883 ---------------------------------------------------------------------- iso x y z ---------------------------------------------------------------------- DIA 32.565 36.967 18.311 42.419 PARA -2.402 -10.726 11.281 -7.761 SUM 30.164 26.241 29.592 34.658 ---------------------------------------------------------------------- *************************************************** * Well, here we are. How does it look for you ??? * *************************************************** Total user time: 3d 1h 30m 45.6s ############################################################################## Finalization info ############################################################################## Memory peak for process 0 is 6 GB 328.407 MB Memory peak for process 1 is 2 GB 839.004 MB Memory peak for process 2 is 2 GB 839.004 MB Memory peak for process 3 is 2 GB 839.004 MB Memory peak for process 4 is 2 GB 839.004 MB Memory peak for process 5 is 2 GB 839.004 MB Memory peak for process 6 is 2 GB 839.004 MB Memory peak for process 7 is 2 GB 839.004 MB Memory peak for process 8 is 2 GB 839.004 MB Memory peak for process 9 is 2 GB 839.004 MB Memory peak for process 10 is 2 GB 839.004 MB Memory peak for process 11 is 2 GB 839.004 MB Memory peak for process 12 is 2 GB 839.004 MB Memory peak for process 13 is 2 GB 839.004 MB Memory peak for process 14 is 2 GB 839.004 MB Memory peak for process 15 is 2 GB 839.004 MB Memory peak for process 16 is 2 GB 839.004 MB Memory peak for process 17 is 2 GB 839.004 MB Memory peak for process 18 is 2 GB 839.004 MB Memory peak for process 19 is 2 GB 839.004 MB Memory peak for process 20 is 2 GB 839.004 MB Memory peak for process 22 is 2 GB 839.004 MB Memory peak for process 23 is 2 GB 839.004 MB Memory peak for process 21 is 2 GB 839.004 MB Final time: 12:51:06, 3 June, 2024 Successful termination of ReSpect! real 4411m10.864s user 105818m39.241s sys 42m5.289s