############################################################################## Environment setting ############################################################################## Job setting: Call arguments are --scratch=/scratch/novotnyj/114.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_114.ivavik-pbs.ncbr.muni.cz/main/ Scratch directory is /scratch/novotnyj/114.ivavik-pbs.ncbr.muni.cz/tmp47654.pb1m8n5r.novotnyj Machine name is jasper MPI parallel job with 24 unbound processes Output file will be /scratch/novotnyj/job_114.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) 1029832 max locked memory (kbytes, -l) unlimited max memory size (kbytes, -m) 251658240 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) 1029832 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 "jasper" has rank 0 of total 24 Slave process on "jasper" has rank 1 of total 24 Slave process on "jasper" has rank 2 of total 24 Slave process on "jasper" has rank 3 of total 24 Slave process on "jasper" has rank 4 of total 24 Slave process on "jasper" has rank 5 of total 24 Slave process on "jasper" has rank 6 of total 24 Slave process on "jasper" has rank 7 of total 24 Slave process on "jasper" has rank 8 of total 24 Slave process on "jasper" has rank 9 of total 24 Slave process on "jasper" has rank 10 of total 24 Slave process on "jasper" has rank 11 of total 24 Slave process on "jasper" has rank 12 of total 24 Slave process on "jasper" has rank 13 of total 24 Slave process on "jasper" has rank 14 of total 24 Slave process on "jasper" has rank 15 of total 24 Slave process on "jasper" has rank 16 of total 24 Slave process on "jasper" has rank 17 of total 24 Slave process on "jasper" has rank 18 of total 24 Slave process on "jasper" has rank 19 of total 24 Slave process on "jasper" has rank 20 of total 24 Slave process on "jasper" has rank 21 of total 24 Slave process on "jasper" has rank 22 of total 24 Slave process on "jasper" has rank 23 of total 24 Initial time: 14:21:02, 6 June, 2024 ############################################################################## Input processing info ############################################################################## :: ---------- Input file ---------- cs: maxiterations: 50 gauge: giao convergence: 1.0e-5 active-atoms: 6, 7, 9, 10, 12, 13, 15, 16, 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, 73, 74 XC: XALDA ---------------- Input processing ---------------- ... maximum number of iterations: 50 ... reading in gauge origin position ... convergence criterion: 1.00E-05 ... reading in NMR atoms: 6, 7, 9, 10, 12, 13, 15, 16, 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, 73, 74 ... 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: 74 matrix dimension: 3791 number GTO shells: 1382 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: 74 number matrices: 2 matrix dimension: 3791 number GTO shells: 1382 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: 74 closed(1) or open(2) -shell: 1 matrix dimension: 3791 number GTO shells: 1382 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: 74 number matrices: 2 matrix dimension: 3791 number GTO shells: 1382 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: 74 matrix dimension: 3791 number GTO shells: 1382 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 : 730248 Atomic orbital basis -------------------- :: atom label prim cont orbital basis set details --------------------------------------------------------------- Hg 1 272 272 [30s24p15d11f2g] dyall-vtz O 2 48 48 [10s7p2d1f] upcS-2 N 3 48 48 [10s7p2d1f] upcS-2 N 4 48 48 [10s7p2d1f] 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 H 15 20 20 [6s3p1d] upcS-2 H 16 20 20 [6s3p1d] upcS-2 O 17 48 48 [10s7p2d1f] upcS-2 N 18 48 48 [10s7p2d1f] upcS-2 O 19 48 48 [10s7p2d1f] upcS-2 O 20 48 48 [10s7p2d1f] upcS-2 N 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 C 45 48 48 [10s7p2d1f] upcS-2 C 46 48 48 [10s7p2d1f] upcS-2 H 47 20 20 [6s3p1d] upcS-2 H 48 20 20 [6s3p1d] upcS-2 C 49 48 48 [10s7p2d1f] upcS-2 H 50 20 20 [6s3p1d] upcS-2 H 51 20 20 [6s3p1d] upcS-2 C 52 48 48 [10s7p2d1f] upcS-2 C 53 48 48 [10s7p2d1f] upcS-2 H 54 20 20 [6s3p1d] upcS-2 H 55 20 20 [6s3p1d] 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 Hg 62 272 272 [30s24p15d11f2g] dyall-vtz Cl 63 63 63 [13s11p2d1f] upcS-2 Cl 64 63 63 [13s11p2d1f] upcS-2 Cl 65 63 63 [13s11p2d1f] upcS-2 Cl 66 63 63 [13s11p2d1f] upcS-2 Hg 67 272 272 [30s24p15d11f2g] dyall-vtz Cl 68 63 63 [13s11p2d1f] upcS-2 Cl 69 63 63 [13s11p2d1f] upcS-2 Cl 70 63 63 [13s11p2d1f] upcS-2 Cl 71 63 63 [13s11p2d1f] upcS-2 O 72 48 48 [10s7p2d1f] upcS-2 H 73 20 20 [6s3p1d] upcS-2 H 74 20 20 [6s3p1d] upcS-2 Total number of GTO shells = 1382 Total number of spherical GTO functions = 3392 Total number of cartesian GTO functions = 3791 Molecular geometry [A] ---------------------- :: atom label cartesian coordinates -------------------------------------------------------------- Hg 1 -1.038189 8.804725 12.667872 O 2 2.732177 12.674173 12.739593 N 3 0.818586 7.635287 13.758761 N 4 -0.970878 6.685642 11.477588 N 5 -3.834605 5.272654 13.131442 H 6 -4.327646 5.275648 14.025834 H 7 -3.840410 4.420030 12.562582 N 8 -0.643965 8.306247 17.039124 H 9 -1.317736 8.945864 17.464540 H 10 -0.346868 7.481172 17.573271 N 11 -2.980646 12.456376 11.196432 H 12 -3.288333 12.976015 12.025325 H 13 -2.990731 12.943475 10.287631 N 14 2.115230 12.998174 14.903850 H 15 2.824994 13.724232 15.002263 H 16 1.366072 12.930300 15.614025 O 17 -2.368428 10.760710 12.532616 N 18 0.963973 10.438705 12.530815 O 19 -2.916774 7.318073 13.503478 O 20 -1.027587 9.300808 15.050405 N 21 -0.960543 9.502835 10.307444 C 22 0.877694 11.011247 11.175145 H 23 1.842334 11.410309 10.834385 H 24 0.212593 11.884033 11.224269 C 25 0.395475 10.046829 10.102759 H 26 0.432259 10.584236 9.137138 H 27 1.095678 9.205185 10.021049 C 28 2.121014 9.552144 12.745816 H 29 3.048940 10.123288 12.925611 H 30 2.298657 8.988186 11.820312 C 31 1.937754 8.587926 13.919561 H 32 2.887427 8.044530 14.068408 H 33 1.758687 9.155277 14.843427 C 34 -0.480485 7.030804 10.127977 H 35 -0.639911 6.192753 9.427790 H 36 0.605044 7.187714 10.194458 C 37 -1.161903 8.263725 9.525220 H 38 -0.778815 8.386099 8.496228 H 39 -2.241121 8.087651 9.438925 C 40 -2.436791 11.255795 11.382778 C 41 -0.053565 5.808863 12.235905 H 42 0.338832 5.006745 11.582714 H 43 -0.639062 5.315974 13.026316 C 44 1.982554 12.420043 13.703741 C 45 -0.522872 8.365138 15.717023 C 46 0.811721 11.445244 13.578147 H 47 0.613742 10.961938 14.542786 H 48 -0.091296 12.038947 13.366093 C 49 0.255530 7.230236 15.046802 H 50 1.034377 6.853332 15.730450 H 51 -0.463253 6.408754 14.892879 C 52 -3.040667 6.288377 12.803946 C 53 1.153865 6.515157 12.859457 H 54 1.736796 5.747376 13.398679 H 55 1.806693 6.911624 12.069537 C 56 -2.012659 10.503785 10.117661 H 57 -2.927518 9.988138 9.780667 H 58 -1.739306 11.223654 9.328068 C 59 -2.328214 6.138853 11.460230 H 60 -2.325076 5.084402 11.148127 H 61 -2.936677 6.696223 10.733025 Hg 62 -3.946233 15.851700 15.836395 Cl 63 -6.260857 15.337450 16.779747 Cl 64 -3.979598 18.149853 14.886002 Cl 65 -3.880708 14.167213 13.848331 Cl 66 -2.056558 15.397539 17.369404 Hg 67 -0.718777 13.727426 7.894290 Cl 68 -3.067914 14.363051 8.730388 Cl 69 -1.059861 11.523899 6.688614 Cl 70 -0.298863 15.412312 6.047541 Cl 71 1.196027 13.942229 9.389310 O 72 -0.165312 12.921316 16.521517 H 73 -0.690115 13.749984 16.504814 H 74 -0.487295 12.476339 17.348608 Atom info --------- :: atom label Z isotope spin g-factor atomic mass active -------------------------------------------------------------------------- Hg 1 80 199 0.50 1.01177100 198.96827990 F O 2 8 17 2.50 -0.75751600 16.99913170 F N 3 7 14 1.00 0.40376100 14.00307400 F N 4 7 14 1.00 0.40376100 14.00307400 F 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 H 15 1 1 0.50 5.58569468 1.00782503 T H 16 1 1 0.50 5.58569468 1.00782503 T O 17 8 17 2.50 -0.75751600 16.99913170 F N 18 7 14 1.00 0.40376100 14.00307400 F O 19 8 17 2.50 -0.75751600 16.99913170 F O 20 8 17 2.50 -0.75751600 16.99913170 F N 21 7 14 1.00 0.40376100 14.00307400 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 C 45 6 13 0.50 1.40482360 13.00335484 T C 46 6 13 0.50 1.40482360 13.00335484 T H 47 1 1 0.50 5.58569468 1.00782503 T H 48 1 1 0.50 5.58569468 1.00782503 T C 49 6 13 0.50 1.40482360 13.00335484 T H 50 1 1 0.50 5.58569468 1.00782503 T H 51 1 1 0.50 5.58569468 1.00782503 T C 52 6 13 0.50 1.40482360 13.00335484 T C 53 6 13 0.50 1.40482360 13.00335484 T H 54 1 1 0.50 5.58569468 1.00782503 T H 55 1 1 0.50 5.58569468 1.00782503 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 Hg 62 80 199 0.50 1.01177100 198.96827990 F Cl 63 17 35 1.50 0.54791620 34.96885268 F Cl 64 17 35 1.50 0.54791620 34.96885268 F Cl 65 17 35 1.50 0.54791620 34.96885268 F Cl 66 17 35 1.50 0.54791620 34.96885268 F Hg 67 80 199 0.50 1.01177100 198.96827990 F Cl 68 17 35 1.50 0.54791620 34.96885268 F Cl 69 17 35 1.50 0.54791620 34.96885268 F Cl 70 17 35 1.50 0.54791620 34.96885268 F Cl 71 17 35 1.50 0.54791620 34.96885268 F O 72 8 17 2.50 -0.75751600 16.99913170 F H 73 1 1 0.50 5.58569468 1.00782503 T H 74 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 ############################################################################## :: [1717888987.274619] [jasper:47879:0] sock.c:243 UCX ERROR recv(fd=519) failed: Connection reset by peer [1717888991.044009] [jasper:47879:0] sock.c:243 UCX ERROR recv(fd=519) failed: Connection reset by peer ===================================================== SCF procedure of the 1. component of the perturbation ===================================================== :: L+sigma L sigma x: -26.79929 -26.79648 -0.00281 y: -0.98721 -0.98721 -0.00000 z: -1.36901 -1.36959 0.00058 Cycle: 1 max[F,D]' = 0.00D+00 max(dBETA) = 0.10D-01 L+sigma L sigma x: -42.57554 -42.57260 -0.00294 y: -1.32415 -1.32415 -0.00001 z: -2.06932 -2.06990 0.00058 Cycle: 2 max[F,D]' = 0.72D-03 max(dBETA) = 0.25D-02 L+sigma L sigma x: -45.48209 -45.47912 -0.00296 y: -1.40250 -1.40249 -0.00001 z: -2.20096 -2.20154 0.00058 Cycle: 3 max[F,D]' = 0.18D-03 max(dBETA) = 0.63D-03 L+sigma L sigma x: -46.02050 -46.01753 -0.00297 y: -1.42044 -1.42043 -0.00001 z: -2.22624 -2.22682 0.00058 Cycle: 4 max[F,D]' = 0.44D-04 max(dBETA) = 0.20D-03 L+sigma L sigma x: -46.15024 -46.14727 -0.00297 y: -1.42573 -1.42573 -0.00001 z: -2.23265 -2.23323 0.00058 Cycle: 5 max[F,D]' = 0.99D-06 max(dBETA) = 0.51D-05 Happy end [1718078996.191537] [jasper:47878:0] sock.c:243 UCX ERROR recv(fd=102) failed: Connection reset by peer [1718091870.171023] [jasper:47863:0] sock.c:243 UCX ERROR recv(fd=41) failed: Connection reset by peer [1718091870.171096] [jasper:47863:0] sock.c:243 UCX ERROR recv(fd=42) failed: Connection reset by peer [1718092073.047437] [jasper:47867:0] sock.c:243 UCX ERROR recv(fd=40) failed: Connection reset by peer ===================================================== SCF procedure of the 2. component of the perturbation ===================================================== :: L+sigma L sigma x: -0.76912 -0.76966 0.00055 y: -13.79513 -13.79223 -0.00290 z: 10.43609 10.43596 0.00013 [1718102711.265580] [jasper:47863:0] sock.c:243 UCX ERROR recv(fd=41) failed: Connection reset by peer [1718102738.791031] [jasper:47878:0] sock.c:243 UCX ERROR recv(fd=102) failed: Connection reset by peer Cycle: 1 max[F,D]' = 0.00D+00 max(dBETA) = 0.49D-02 [1718105776.396819] [jasper:47864:0] sock.c:243 UCX ERROR recv(fd=106) failed: Connection reset by peer L+sigma L sigma x: -1.10454 -1.10509 0.00055 y: -21.27515 -21.27209 -0.00306 z: 16.00238 16.00227 0.00011 Cycle: 2 max[F,D]' = 0.37D-03 max(dBETA) = 0.13D-02 L+sigma L sigma x: -1.18045 -1.18100 0.00055 y: -22.61151 -22.60842 -0.00309 z: 17.01188 17.01178 0.00010 [1718122570.494598] [jasper:47869:0] sock.c:243 UCX ERROR recv(fd=519) failed: Connection reset by peer [1718122767.793847] [jasper:47870:0] sock.c:243 UCX ERROR recv(fd=41) failed: Connection reset by peer Cycle: 3 max[F,D]' = 0.91D-04 max(dBETA) = 0.33D-03 L+sigma L sigma x: -1.19742 -1.19796 0.00055 y: -22.84895 -22.84586 -0.00310 z: 17.19414 17.19404 0.00010 Cycle: 4 max[F,D]' = 0.22D-04 max(dBETA) = 0.12D-03 [1718135550.778999] [jasper:47870:0] sock.c:243 UCX ERROR recv(fd=41) failed: Connection reset by peer L+sigma L sigma x: -1.20230 -1.20285 0.00055 y: -22.90275 -22.89965 -0.00310 z: 17.23617 17.23607 0.00010 [1718142602.485890] [jasper:47867:0] sock.c:243 UCX ERROR recv(fd=40) failed: Connection reset by peer Cycle: 5 max[F,D]' = 0.71D-06 max(dBETA) = 0.45D-05 Happy end [1718204486.086466] [jasper:47878:0] sock.c:243 UCX ERROR recv(fd=102) failed: Connection reset by peer [1718204776.956513] [jasper:47864:0] sock.c:243 UCX ERROR recv(fd=106) failed: Connection reset by peer [1718205291.793694] [jasper:47862:0] sock.c:243 UCX ERROR recv(fd=519) failed: Connection reset by peer [1718205291.793775] [jasper:47862:0] sock.c:243 UCX ERROR recv(fd=520) failed: Connection reset by peer [1718214649.526104] [jasper:47879:0] sock.c:243 UCX ERROR recv(fd=519) failed: Connection reset by peer [1718214649.526149] [jasper:47879:0] sock.c:243 UCX ERROR recv(fd=520) failed: Connection reset by peer [1718215060.674750] [jasper:47869:0] sock.c:243 UCX ERROR recv(fd=519) failed: Connection reset by peer [1718215301.437832] [jasper:47867:0] sock.c:243 UCX ERROR recv(fd=40) failed: Connection reset by peer [1718215301.437875] [jasper:47867:0] sock.c:243 UCX ERROR recv(fd=41) failed: Connection reset by peer [1718215301.437901] [jasper:47867:0] sock.c:243 UCX ERROR recv(fd=44) failed: Connection reset by peer [1718283218.017592] [jasper:47864:0] sock.c:243 UCX ERROR recv(fd=106) failed: Connection reset by peer [1718283949.751538] [jasper:47862:0] sock.c:243 UCX ERROR recv(fd=519) failed: Connection reset by peer [1718284246.269892] [jasper:47870:0] sock.c:243 UCX ERROR recv(fd=41) failed: Connection reset by peer [1718295064.917258] [jasper:47879:0] sock.c:243 UCX ERROR recv(fd=519) failed: Connection reset by peer [1718295510.440357] [jasper:47869:0] sock.c:243 UCX ERROR recv(fd=519) failed: Connection reset by peer ===================================================== SCF procedure of the 3. component of the perturbation ===================================================== :: L+sigma L sigma x: -1.17133 -1.17098 -0.00035 y: 10.61124 10.61119 0.00006 z: -9.63464 -9.63140 -0.00324 Cycle: 1 max[F,D]' = 0.00D+00 max(dBETA) = 0.36D-02 L+sigma L sigma x: -1.85276 -1.85242 -0.00035 y: 16.24431 16.24423 0.00007 z: -14.66522 -14.66186 -0.00336 Cycle: 2 max[F,D]' = 0.25D-03 max(dBETA) = 0.90D-03 L+sigma L sigma x: -1.98339 -1.98305 -0.00034 y: 17.26552 17.26544 0.00008 z: -15.59817 -15.59479 -0.00338 Cycle: 3 max[F,D]' = 0.64D-04 max(dBETA) = 0.24D-03 L+sigma L sigma x: -2.00906 -2.00872 -0.00034 y: 17.44983 17.44975 0.00008 z: -15.77094 -15.76756 -0.00338 Cycle: 4 max[F,D]' = 0.16D-04 max(dBETA) = 0.83D-04 L+sigma L sigma x: -2.01578 -2.01544 -0.00034 y: 17.49239 17.49231 0.00008 z: -15.81214 -15.80876 -0.00338 Cycle: 5 max[F,D]' = 0.15D-05 max(dBETA) = 0.75D-05 Happy end ============================================= 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 -4.3276460 5.2756480 14.0258340 Sigma(mu,B): 27.3199796620 3.7195719339 -3.6546970134 2.7448931652 25.5567830618 -2.6728789878 -1.3094454168 -1.0911895915 24.2038040817 Principal values of the NMR shielding tensor [ppm] ================================================== Component Value Principal Axes ---------------------------------------------------------------------- SIGMA_11 22.812545 0.3457 0.2186 0.9125 SIGMA_22 23.088434 0.5945 -0.8034 -0.0327 SIGMA_33 31.179588 -0.7260 -0.5538 0.4077 ---------------------------------------------------------------------- iso x y z ---------------------------------------------------------------------- DIA 27.839 21.126 14.850 47.543 PARA -2.146 1.687 8.239 -16.363 SUM 25.694 22.813 23.088 31.180 ---------------------------------------------------------------------- ============================================= 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 -3.8404100 4.4200300 12.5625820 Sigma(mu,B): 16.3884298451 6.2459883345 -2.9516780377 9.3785951533 27.0340565765 2.8644215169 0.6782138726 7.8682019942 17.9251920139 Principal values of the NMR shielding tensor [ppm] ================================================== Component Value Principal Axes ---------------------------------------------------------------------- SIGMA_11 10.405973 -0.7345 0.4949 -0.4643 SIGMA_22 18.500806 -0.5466 -0.0260 0.8370 SIGMA_33 32.440900 -0.4022 -0.8685 -0.2896 ---------------------------------------------------------------------- iso x y z ---------------------------------------------------------------------- DIA 47.997 56.132 56.335 31.524 PARA -27.548 -45.726 -37.834 0.917 SUM 20.449 10.406 18.501 32.441 ---------------------------------------------------------------------- ============================================= 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 -1.3177360 8.9458640 17.4645400 Sigma(mu,B): 33.5858384470 -0.3567961650 -7.3431311455 0.5582819015 32.2665927641 -0.7212448337 -0.3126988506 2.7915295058 25.3380267312 Principal values of the NMR shielding tensor [ppm] ================================================== Component Value Principal Axes ---------------------------------------------------------------------- SIGMA_11 23.718090 0.3602 -0.1163 0.9256 SIGMA_22 32.354457 -0.1381 -0.9879 -0.0704 SIGMA_33 35.117911 0.9226 -0.1024 -0.3719 ---------------------------------------------------------------------- iso x y z ---------------------------------------------------------------------- DIA 5.480 20.164 -8.222 4.498 PARA 24.917 3.554 40.577 30.620 SUM 30.397 23.718 32.354 35.118 ---------------------------------------------------------------------- ============================================== 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 -0.3468680 7.4811720 17.5732710 Sigma(mu,B): 25.0465424961 2.4071815583 -1.5431709374 0.6741718356 33.7303690987 -10.4388289727 -0.6693322117 0.3942028381 27.8698080150 Principal values of the NMR shielding tensor [ppm] ================================================== Component Value Principal Axes ---------------------------------------------------------------------- SIGMA_11 24.641850 0.8648 0.1225 0.4870 SIGMA_22 25.090041 -0.4769 0.5037 0.7203 SIGMA_33 36.914829 -0.1571 -0.8551 0.4940 ---------------------------------------------------------------------- iso x y z ---------------------------------------------------------------------- DIA 10.339 7.520 23.141 0.355 PARA 18.544 17.121 1.949 36.560 SUM 28.882 24.642 25.090 36.915 ---------------------------------------------------------------------- ============================================== 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 -3.2883330 12.9760150 12.0253250 Sigma(mu,B): 21.3891253618 -7.1495521660 -5.1593515079 -0.3981115375 21.2666059784 6.4189401149 -2.3011066752 8.5039498981 28.3841560724 Principal values of the NMR shielding tensor [ppm] ================================================== Component Value Principal Axes ---------------------------------------------------------------------- SIGMA_11 16.163233 -0.3113 -0.8504 0.4242 SIGMA_22 19.818977 0.8814 -0.0915 0.4635 SIGMA_33 35.057677 -0.3554 0.5182 0.7780 ---------------------------------------------------------------------- iso x y z ---------------------------------------------------------------------- DIA 10.784 4.370 -31.876 59.859 PARA 12.896 11.793 51.695 -24.802 SUM 23.680 16.163 19.819 35.058 ---------------------------------------------------------------------- ============================================== 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 -2.9907310 12.9434750 10.2876310 Sigma(mu,B): 7.7745990351 -4.6175256278 -3.0676330347 -1.5048901670 18.7494275196 -13.9504067605 2.6467246874 -14.2030519557 25.1884612976 Principal values of the NMR shielding tensor [ppm] ================================================== Component Value Principal Axes ---------------------------------------------------------------------- SIGMA_11 5.077107 0.6961 0.5847 0.4166 SIGMA_22 10.119645 -0.7154 0.5156 0.4716 SIGMA_33 36.515736 0.0610 -0.6263 0.7772 ---------------------------------------------------------------------- iso x y z ---------------------------------------------------------------------- DIA 13.566 -22.273 22.751 40.219 PARA 3.672 27.350 -12.632 -3.703 SUM 17.237 5.077 10.120 36.516 ---------------------------------------------------------------------- ============================================== CHEMICAL SHIELDING FOR NUCLEUS # 15 = Hydrogen ============================================== :: Atomic mass = 1.007825 Atomic mass number = 1 POSITION OF THE NUCLEUS (A) r_x r_y r_z 2.8249940 13.7242320 15.0022630 Sigma(mu,B): 37.4355835632 3.0806422421 6.3775389810 -5.2299112145 33.9226339341 -0.3689537931 -2.6138284202 -4.8456036260 28.3031835818 Principal values of the NMR shielding tensor [ppm] ================================================== Component Value Principal Axes ---------------------------------------------------------------------- SIGMA_11 27.094706 -0.1349 0.3349 0.9326 SIGMA_22 34.145506 0.4270 0.8689 -0.2503 SIGMA_33 38.421190 -0.8941 0.3644 -0.2602 ---------------------------------------------------------------------- iso x y z ---------------------------------------------------------------------- DIA -1.618 18.537 16.774 -40.164 PARA 34.838 8.558 17.372 78.585 SUM 33.220 27.095 34.146 38.421 ---------------------------------------------------------------------- ============================================== CHEMICAL SHIELDING FOR NUCLEUS # 16 = Hydrogen ============================================== :: Atomic mass = 1.007825 Atomic mass number = 1 POSITION OF THE NUCLEUS (A) r_x r_y r_z 1.3660720 12.9303000 15.6140250 Sigma(mu,B): 35.7747059510 -4.5797072775 -7.0108836328 -3.5177171884 20.1685955814 -3.3234761665 -10.5510763288 -2.0982647052 27.7953983796 Principal values of the NMR shielding tensor [ppm] ================================================== Component Value Principal Axes ---------------------------------------------------------------------- SIGMA_11 16.483829 -0.3862 -0.7830 -0.4875 SIGMA_22 25.641399 0.3617 -0.6148 0.7009 SIGMA_33 41.613472 -0.8485 0.0944 0.5207 ---------------------------------------------------------------------- iso x y z ---------------------------------------------------------------------- DIA -9.591 32.844 -48.669 -12.947 PARA 37.504 -16.360 74.311 54.561 SUM 27.913 16.484 25.641 41.613 ---------------------------------------------------------------------- ============================================ 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 0.8776940 11.0112470 11.1751450 Sigma(mu,B): 109.3993227704 -2.4823338937 4.5906098989 -11.9728078357 124.2008643749 -19.1590659939 -11.8625892818 -17.0743423123 135.9542930657 Principal values of the NMR shielding tensor [ppm] ================================================== Component Value Principal Axes ---------------------------------------------------------------------- SIGMA_11 102.169639 0.7428 0.5535 0.3767 SIGMA_22 118.216296 -0.6686 0.5844 0.4598 SIGMA_33 149.168545 0.0343 -0.5934 0.8042 ---------------------------------------------------------------------- iso x y z ---------------------------------------------------------------------- DIA 269.978 288.067 215.613 306.255 PARA -146.793 -185.897 -97.396 -157.086 SUM 123.185 102.170 118.216 149.169 ---------------------------------------------------------------------- ============================================== 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 1.8423340 11.4103090 10.8343850 Sigma(mu,B): 20.6477384328 7.8251439064 -1.8924494200 -0.1219046731 15.7414931984 1.6894235695 -8.9861555657 -7.9932193804 27.4831800055 Principal values of the NMR shielding tensor [ppm] ================================================== Component Value Principal Axes ---------------------------------------------------------------------- SIGMA_11 13.625872 0.4717 -0.8816 -0.0154 SIGMA_22 18.409924 0.7291 0.3801 0.5691 SIGMA_33 31.836616 -0.4959 -0.2797 0.8221 ---------------------------------------------------------------------- iso x y z ---------------------------------------------------------------------- DIA 36.058 45.853 57.940 4.381 PARA -14.767 -32.227 -39.530 27.455 SUM 21.291 13.626 18.410 31.837 ---------------------------------------------------------------------- ============================================== 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 0.2125930 11.8840330 11.2242690 Sigma(mu,B): 26.6600611135 0.3167237896 3.1289077390 -5.5709214511 27.4624380991 -6.5178738315 1.9585642731 -15.1246293033 32.7880670199 Principal values of the NMR shielding tensor [ppm] ================================================== Component Value Principal Axes ---------------------------------------------------------------------- SIGMA_11 18.946313 0.0698 0.7921 0.6064 SIGMA_22 25.845404 0.9711 0.0852 -0.2230 SIGMA_33 42.118850 0.2283 -0.6044 0.7632 ---------------------------------------------------------------------- iso x y z ---------------------------------------------------------------------- DIA 37.531 56.023 33.756 22.812 PARA -8.560 -37.077 -7.911 19.307 SUM 28.970 18.946 25.845 42.119 ---------------------------------------------------------------------- ============================================ 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 0.3954750 10.0468290 10.1027590 Sigma(mu,B): 153.9081681837 23.1636510360 -9.0472954320 20.8436446132 103.3145419795 3.1248103883 -15.9241941282 -2.5710190297 128.2903228692 Principal values of the NMR shielding tensor [ppm] ================================================== Component Value Principal Axes ---------------------------------------------------------------------- SIGMA_11 94.410700 -0.3697 0.9180 -0.1437 SIGMA_22 125.344443 -0.2280 -0.2396 -0.9437 SIGMA_33 165.757890 -0.9008 -0.3161 0.2978 ---------------------------------------------------------------------- iso x y z ---------------------------------------------------------------------- DIA 281.715 294.145 264.535 286.466 PARA -153.211 -199.735 -139.191 -120.708 SUM 128.504 94.411 125.344 165.758 ---------------------------------------------------------------------- ============================================== 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 0.4322590 10.5842360 9.1371380 Sigma(mu,B): 12.0910717443 2.0522703550 0.5611840255 -7.2805114185 17.0599602567 -0.9450319808 -8.6054178675 -6.5294195789 27.3491657326 Principal values of the NMR shielding tensor [ppm] ================================================== Component Value Principal Axes ---------------------------------------------------------------------- SIGMA_11 9.443068 0.8562 0.4325 0.2826 SIGMA_22 17.924519 0.4823 -0.8652 -0.1372 SIGMA_33 29.132611 -0.1851 -0.2538 0.9494 ---------------------------------------------------------------------- iso x y z ---------------------------------------------------------------------- DIA 58.428 75.126 46.516 53.644 PARA -39.595 -65.683 -28.591 -24.511 SUM 18.833 9.443 17.925 29.133 ---------------------------------------------------------------------- ============================================== 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 1.0956780 9.2051850 10.0210490 Sigma(mu,B): 17.6356058592 2.2719387576 -2.8806937818 -7.9614979494 15.5570120997 7.7837795193 -11.3691116319 2.8826048642 22.8985412793 Principal values of the NMR shielding tensor [ppm] ================================================== Component Value Principal Axes ---------------------------------------------------------------------- SIGMA_11 12.192586 -0.5472 0.5447 -0.6355 SIGMA_22 13.589358 0.6585 0.7489 0.0749 SIGMA_33 30.309215 -0.5167 0.3775 0.7684 ---------------------------------------------------------------------- iso x y z ---------------------------------------------------------------------- DIA 59.739 63.686 86.348 29.184 PARA -41.042 -51.493 -72.758 1.125 SUM 18.697 12.193 13.589 30.309 ---------------------------------------------------------------------- ============================================ 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 2.1210140 9.5521440 12.7458160 Sigma(mu,B): 150.5723975139 -17.8010595544 9.0081053736 -30.2941609952 147.7239048136 -24.1774639332 -19.1021037886 -15.3742502479 120.3732119168 Principal values of the NMR shielding tensor [ppm] ================================================== Component Value Principal Axes ---------------------------------------------------------------------- SIGMA_11 103.899228 0.3608 0.5408 0.7598 SIGMA_22 139.516433 0.6563 0.4316 -0.6189 SIGMA_33 175.253853 -0.6627 0.7219 -0.1992 ---------------------------------------------------------------------- iso x y z ---------------------------------------------------------------------- DIA 257.008 271.354 268.072 231.598 PARA -117.452 -167.454 -128.556 -56.345 SUM 139.557 103.899 139.516 175.254 ---------------------------------------------------------------------- ============================================== 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 3.0489400 10.1232880 12.9256110 Sigma(mu,B): 34.0483856322 0.9961271673 2.6207970733 -9.1396449411 28.0911969837 -2.2093411614 -16.3768182715 3.3052601079 16.2497690839 Principal values of the NMR shielding tensor [ppm] ================================================== Component Value Principal Axes ---------------------------------------------------------------------- SIGMA_11 13.854654 0.3325 0.0589 0.9413 SIGMA_22 26.500163 -0.3374 -0.9246 0.1770 SIGMA_33 38.034535 0.8807 -0.3765 -0.2875 ---------------------------------------------------------------------- iso x y z ---------------------------------------------------------------------- DIA 33.521 47.090 34.089 19.384 PARA -7.391 -33.235 -7.589 18.651 SUM 26.130 13.855 26.500 38.035 ---------------------------------------------------------------------- ============================================== 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 2.2986570 8.9881860 11.8203120 Sigma(mu,B): 18.9810702325 -1.9720530520 -1.3004203282 -14.9335051863 22.3911719599 2.9694627478 -19.8683807932 3.2395381252 23.0027863460 Principal values of the NMR shielding tensor [ppm] ================================================== Component Value Principal Axes ---------------------------------------------------------------------- SIGMA_11 8.414555 -0.7883 -0.3671 -0.4938 SIGMA_22 19.601226 -0.0281 -0.7803 0.6248 SIGMA_33 36.359247 -0.6147 0.5064 0.6048 ---------------------------------------------------------------------- iso x y z ---------------------------------------------------------------------- DIA 44.717 64.625 52.196 17.330 PARA -23.259 -56.210 -32.595 19.029 SUM 21.458 8.415 19.601 36.359 ---------------------------------------------------------------------- ============================================ 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 1.9377540 8.5879260 13.9195610 Sigma(mu,B): 138.6053323858 24.6366350589 10.8407333187 24.9370538652 137.5092522663 -12.9893543101 -4.0010664631 0.7481892595 110.0921941507 Principal values of the NMR shielding tensor [ppm] ================================================== Component Value Principal Axes ---------------------------------------------------------------------- SIGMA_11 104.692488 -0.4154 0.4601 0.7847 SIGMA_22 118.599215 -0.5673 0.5433 -0.6189 SIGMA_33 162.915076 -0.7111 -0.7022 0.0353 ---------------------------------------------------------------------- iso x y z ---------------------------------------------------------------------- DIA 241.945 198.527 240.272 287.036 PARA -113.210 -93.835 -121.673 -124.121 SUM 128.736 104.692 118.599 162.915 ---------------------------------------------------------------------- ============================================== 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 2.8874270 8.0445300 14.0684080 Sigma(mu,B): 36.1331827773 -2.1209574235 5.3184386183 -13.2052933741 31.0904532960 -5.2200184681 -12.0781126434 -0.5772552292 22.8478912677 Principal values of the NMR shielding tensor [ppm] ================================================== Component Value Principal Axes ---------------------------------------------------------------------- SIGMA_11 19.629597 0.3768 0.4559 0.8063 SIGMA_22 28.702022 0.4350 0.6814 -0.5886 SIGMA_33 41.739908 -0.8178 0.5725 0.0585 ---------------------------------------------------------------------- iso x y z ---------------------------------------------------------------------- DIA 25.716 58.206 7.939 11.004 PARA 4.307 -38.576 20.763 30.736 SUM 30.024 19.630 28.702 41.740 ---------------------------------------------------------------------- ============================================== 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 1.7586870 9.1552770 14.8434270 Sigma(mu,B): 37.9828939814 0.4528763681 3.4613859209 -6.1923298334 39.6335620034 -6.9756828989 -10.9181818194 0.9177464702 27.9359459028 Principal values of the NMR shielding tensor [ppm] ================================================== Component Value Principal Axes ---------------------------------------------------------------------- SIGMA_11 25.665194 0.3354 0.2649 0.9041 SIGMA_22 38.089791 0.7345 0.5274 -0.4270 SIGMA_33 41.797416 -0.5900 0.8072 -0.0177 ---------------------------------------------------------------------- iso x y z ---------------------------------------------------------------------- DIA 21.052 63.476 22.304 -22.622 PARA 14.132 -37.811 15.786 64.420 SUM 35.184 25.665 38.090 41.797 ---------------------------------------------------------------------- ============================================ 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 -0.4804850 7.0308040 10.1279770 Sigma(mu,B): 87.5937530476 -5.5889240684 -23.2571586640 -6.5599066355 125.5180807584 -7.9872445867 -9.2403833957 -1.5661113682 150.2737393953 Principal values of the NMR shielding tensor [ppm] ================================================== Component Value Principal Axes ---------------------------------------------------------------------- SIGMA_11 82.478841 0.9570 0.1618 0.2408 SIGMA_22 126.309975 0.1836 -0.9804 -0.0709 SIGMA_33 154.596758 -0.2246 -0.1121 0.9680 ---------------------------------------------------------------------- iso x y z ---------------------------------------------------------------------- DIA 305.934 327.316 297.465 293.022 PARA -184.806 -244.837 -171.155 -138.425 SUM 121.129 82.479 126.310 154.597 ---------------------------------------------------------------------- ============================================== 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 -0.6399110 6.1927530 9.4277900 Sigma(mu,B): 3.2533127606 -1.2191714687 -2.4396285961 -2.3926675560 22.9139089678 10.4746325993 -2.0685907682 10.0951064581 27.2065049730 Principal values of the NMR shielding tensor [ppm] ================================================== Component Value Principal Axes ---------------------------------------------------------------------- SIGMA_11 2.997149 0.9961 0.0543 0.0697 SIGMA_22 14.553810 0.0017 0.7761 -0.6306 SIGMA_33 35.822768 -0.0883 0.6282 0.7730 ---------------------------------------------------------------------- iso x y z ---------------------------------------------------------------------- DIA 81.205 91.107 100.989 51.520 PARA -63.414 -88.109 -86.435 -15.697 SUM 17.791 2.997 14.554 35.823 ---------------------------------------------------------------------- ============================================== 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 0.6050440 7.1877140 10.1944580 Sigma(mu,B): 8.7245303375 -1.3474758794 -4.7582755668 -6.6730303831 17.4477884517 5.0601755780 -12.0431511415 4.3553248091 22.6592752166 Principal values of the NMR shielding tensor [ppm] ================================================== Component Value Principal Axes ---------------------------------------------------------------------- SIGMA_11 4.543177 -0.9116 -0.1426 -0.3857 SIGMA_22 14.719683 -0.0577 -0.8843 0.4633 SIGMA_33 29.568734 -0.4071 0.4446 0.7979 ---------------------------------------------------------------------- iso x y z ---------------------------------------------------------------------- DIA 68.744 88.392 74.106 43.736 PARA -52.467 -83.848 -59.386 -14.167 SUM 16.277 4.543 14.720 29.569 ---------------------------------------------------------------------- ============================================ 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 -1.1619030 8.2637250 9.5252200 Sigma(mu,B): 88.4695596195 7.4896138234 8.8988195066 0.0395412274 148.5021043795 37.0930931937 11.0986142210 29.5763464132 108.8433936945 Principal values of the NMR shielding tensor [ppm] ================================================== Component Value Principal Axes ---------------------------------------------------------------------- SIGMA_11 81.864645 -0.7593 -0.2563 0.5981 SIGMA_22 95.639329 0.6425 -0.4410 0.6267 SIGMA_33 168.311083 0.1031 0.8602 0.4995 ---------------------------------------------------------------------- iso x y z ---------------------------------------------------------------------- DIA 301.653 322.352 305.709 276.897 PARA -186.381 -240.488 -210.070 -108.586 SUM 115.272 81.865 95.639 168.311 ---------------------------------------------------------------------- ============================================== 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 -0.7788150 8.3860990 8.4962280 Sigma(mu,B): -1.5331939315 -0.8352117074 -0.8530345536 -1.6039334919 18.8651958832 6.0031323100 0.0429694792 5.6532874443 28.0049735335 Principal values of the NMR shielding tensor [ppm] ================================================== Component Value Principal Axes ---------------------------------------------------------------------- SIGMA_11 -1.605970 0.9983 0.0589 0.0021 SIGMA_22 16.076727 -0.0520 0.8966 -0.4398 SIGMA_33 30.866218 -0.0278 0.4390 0.8981 ---------------------------------------------------------------------- iso x y z ---------------------------------------------------------------------- DIA 74.527 82.941 98.066 42.575 PARA -59.415 -84.547 -81.989 -11.708 SUM 15.112 -1.606 16.077 30.866 ---------------------------------------------------------------------- ============================================== 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 -2.2411210 8.0876510 9.4389250 Sigma(mu,B): 11.3422822284 1.8269653379 6.3471024535 8.1315202029 24.0072538037 4.2392541535 14.4514525620 5.4725639363 23.2084011241 Principal values of the NMR shielding tensor [ppm] ================================================== Component Value Principal Axes ---------------------------------------------------------------------- SIGMA_11 5.098180 -0.8744 0.1088 0.4729 SIGMA_22 19.599080 0.1926 -0.8167 0.5440 SIGMA_33 33.860677 -0.4454 -0.5667 -0.6932 ---------------------------------------------------------------------- iso x y z ---------------------------------------------------------------------- DIA 71.899 75.734 85.153 54.810 PARA -52.380 -70.636 -65.554 -20.950 SUM 19.519 5.098 19.599 33.861 ---------------------------------------------------------------------- ============================================ 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 -2.4367910 11.2557950 11.3827780 Sigma(mu,B): 70.5268953690 48.6800817714 28.4307673601 47.5448851302 -12.6368760627 -21.4180917851 34.3965107682 -17.4413437337 -48.1125427961 Principal values of the NMR shielding tensor [ppm] ================================================== Component Value Principal Axes ---------------------------------------------------------------------- SIGMA_11 -74.394427 -0.3411 0.5135 0.7874 SIGMA_22 -11.439035 -0.2225 0.7697 -0.5984 SIGMA_33 95.610939 -0.9133 -0.3793 -0.1483 ---------------------------------------------------------------------- iso x y z ---------------------------------------------------------------------- DIA 253.792 265.278 250.078 246.020 PARA -250.533 -339.672 -261.517 -150.409 SUM 3.259 -74.394 -11.439 95.611 ---------------------------------------------------------------------- ============================================ 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 -0.0535650 5.8088630 12.2359050 Sigma(mu,B): 119.3381741413 -22.0895505360 25.2874125160 -18.2357850649 138.4243489589 -13.9439729087 28.6429322200 -4.0431953431 110.7618231674 Principal values of the NMR shielding tensor [ppm] ================================================== Component Value Principal Axes ---------------------------------------------------------------------- SIGMA_11 86.848196 0.6829 0.1420 -0.7166 SIGMA_22 119.780747 0.4237 0.7221 0.5469 SIGMA_33 161.895404 0.5951 -0.6771 0.4329 ---------------------------------------------------------------------- iso x y z ---------------------------------------------------------------------- DIA 276.074 277.877 242.450 307.895 PARA -153.232 -191.028 -122.669 -146.000 SUM 122.841 86.848 119.781 161.895 ---------------------------------------------------------------------- ============================================== 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 0.3388320 5.0067450 11.5827140 Sigma(mu,B): 15.0395557897 -4.9938718508 2.4445148319 -4.4691360602 32.7569571378 3.1443943500 -2.7637330516 15.7962672794 16.0389217171 Principal values of the NMR shielding tensor [ppm] ================================================== Component Value Principal Axes ---------------------------------------------------------------------- SIGMA_11 10.833330 0.4587 0.4340 -0.7754 SIGMA_22 15.128268 0.8682 -0.0330 0.4951 SIGMA_33 37.873837 -0.1893 0.9003 0.3919 ---------------------------------------------------------------------- iso x y z ---------------------------------------------------------------------- DIA 63.069 67.364 84.152 37.690 PARA -41.790 -56.531 -69.023 0.184 SUM 21.278 10.833 15.128 37.874 ---------------------------------------------------------------------- ============================================== 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 -0.6390620 5.3159740 13.0263160 Sigma(mu,B): 19.6932199759 -2.1201014769 4.0407945911 -0.3590888187 37.3335666358 -7.0573373016 4.1665876213 11.2973054535 16.6123639197 Principal values of the NMR shielding tensor [ppm] ================================================== Component Value Principal Axes ---------------------------------------------------------------------- SIGMA_11 13.517721 -0.5647 -0.1023 0.8189 SIGMA_22 22.533789 0.8239 -0.0122 0.5666 SIGMA_33 37.587641 -0.0480 0.9947 0.0911 ---------------------------------------------------------------------- iso x y z ---------------------------------------------------------------------- DIA 54.283 64.020 75.034 23.795 PARA -29.737 -50.502 -52.500 13.792 SUM 24.546 13.518 22.534 37.588 ---------------------------------------------------------------------- ============================================ 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 1.9825540 12.4200430 13.7037410 Sigma(mu,B): 14.6557867269 -75.0326546281 -11.4346965047 -75.5993445909 11.6657252426 -55.0443187809 -12.8108348899 -53.1436355859 -6.2712312429 Principal values of the NMR shielding tensor [ppm] ================================================== Component Value Principal Axes ---------------------------------------------------------------------- SIGMA_11 -90.210357 0.5400 0.6698 0.5097 SIGMA_22 12.323565 -0.5761 -0.1472 0.8040 SIGMA_33 97.937072 -0.6136 0.7278 -0.3064 ---------------------------------------------------------------------- iso x y z ---------------------------------------------------------------------- DIA 246.509 283.012 227.539 228.978 PARA -239.826 -373.222 -215.215 -131.041 SUM 6.683 -90.210 12.324 97.937 ---------------------------------------------------------------------- ============================================ CHEMICAL SHIELDING FOR NUCLEUS # 45 = Carbon ============================================ :: Atomic mass = 13.003355 Atomic mass number = 13 POSITION OF THE NUCLEUS (A) r_x r_y r_z -0.5228720 8.3651380 15.7170230 Sigma(mu,B): 51.6699804676 58.2581456368 40.5126066408 62.9382409355 20.2310059601 -35.4427206354 44.8647119637 -21.8044560795 -59.8225840812 Principal values of the NMR shielding tensor [ppm] ================================================== Component Value Principal Axes ---------------------------------------------------------------------- SIGMA_11 -95.644838 -0.4063 0.4137 0.8147 SIGMA_22 7.303680 -0.4195 0.7077 -0.5685 SIGMA_33 100.419561 -0.8118 -0.5728 -0.1139 ---------------------------------------------------------------------- iso x y z ---------------------------------------------------------------------- DIA 272.874 267.882 254.898 295.842 PARA -268.848 -363.527 -247.594 -195.422 SUM 4.026 -95.645 7.304 100.420 ---------------------------------------------------------------------- ============================================ CHEMICAL SHIELDING FOR NUCLEUS # 46 = Carbon ============================================ :: Atomic mass = 13.003355 Atomic mass number = 13 POSITION OF THE NUCLEUS (A) r_x r_y r_z 0.8117210 11.4452440 13.5781470 Sigma(mu,B): 130.9210056062 -2.4648006105 -1.4564750648 -2.2531217462 141.1926151072 19.2645805393 0.5906749874 25.4570889579 132.4567911985 Principal values of the NMR shielding tensor [ppm] ================================================== Component Value Principal Axes ---------------------------------------------------------------------- SIGMA_11 113.960706 0.0689 0.6367 -0.7681 SIGMA_22 130.849044 0.9950 0.0121 0.0994 SIGMA_33 159.760661 -0.0726 0.7711 0.6326 ---------------------------------------------------------------------- iso x y z ---------------------------------------------------------------------- DIA 204.755 182.516 173.238 258.511 PARA -69.898 -68.555 -42.389 -98.750 SUM 134.857 113.961 130.849 159.761 ---------------------------------------------------------------------- ============================================== CHEMICAL SHIELDING FOR NUCLEUS # 47 = Hydrogen ============================================== :: Atomic mass = 1.007825 Atomic mass number = 1 POSITION OF THE NUCLEUS (A) r_x r_y r_z 0.6137420 10.9619380 14.5427860 Sigma(mu,B): 34.5222101963 1.8428659090 -0.2122105241 -1.3121693776 37.5407671111 -3.3822511853 -5.1734781067 -0.5697969893 32.0585446922 Principal values of the NMR shielding tensor [ppm] ================================================== Component Value Principal Axes ---------------------------------------------------------------------- SIGMA_11 30.011322 0.4928 0.2046 0.8457 SIGMA_22 35.562596 0.8087 -0.4665 -0.3584 SIGMA_33 38.547605 0.3212 0.8605 -0.3953 ---------------------------------------------------------------------- iso x y z ---------------------------------------------------------------------- DIA 17.605 44.361 6.189 2.264 PARA 17.102 -14.350 29.373 36.283 SUM 34.707 30.011 35.563 38.548 ---------------------------------------------------------------------- ============================================== CHEMICAL SHIELDING FOR NUCLEUS # 48 = Hydrogen ============================================== :: Atomic mass = 1.007825 Atomic mass number = 1 POSITION OF THE NUCLEUS (A) r_x r_y r_z -0.0912960 12.0389470 13.3660930 Sigma(mu,B): 37.3413197023 -3.1366910351 -0.0401260178 -2.4838786748 29.9825165658 1.4679009850 0.5702704316 -6.0620461295 31.0988666097 Principal values of the NMR shielding tensor [ppm] ================================================== Component Value Principal Axes ---------------------------------------------------------------------- SIGMA_11 27.706973 0.2231 0.8151 0.5346 SIGMA_22 32.282122 -0.3013 -0.4639 0.8331 SIGMA_33 38.433608 -0.9271 0.3469 -0.1421 ---------------------------------------------------------------------- iso x y z ---------------------------------------------------------------------- DIA 7.404 39.509 -22.205 4.907 PARA 25.404 -11.802 54.487 33.527 SUM 32.808 27.707 32.282 38.434 ---------------------------------------------------------------------- ============================================ CHEMICAL SHIELDING FOR NUCLEUS # 49 = Carbon ============================================ :: Atomic mass = 13.003355 Atomic mass number = 13 POSITION OF THE NUCLEUS (A) r_x r_y r_z 0.2555300 7.2302360 15.0468020 Sigma(mu,B): 125.4404403499 -11.4736312971 -21.8834730539 -7.6756078188 130.5103147442 -21.4297157634 -26.7572326234 0.5682164622 145.0782193662 Principal values of the NMR shielding tensor [ppm] ================================================== Component Value Principal Axes ---------------------------------------------------------------------- SIGMA_11 102.272174 0.7302 0.4405 0.5222 SIGMA_22 136.879751 0.4314 -0.8900 0.1475 SIGMA_33 161.877050 -0.5297 -0.1176 0.8400 ---------------------------------------------------------------------- iso x y z ---------------------------------------------------------------------- DIA 231.657 241.290 179.098 274.584 PARA -97.981 -139.018 -42.219 -112.707 SUM 133.676 102.272 136.880 161.877 ---------------------------------------------------------------------- ============================================== 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 1.0343770 6.8533320 15.7304500 Sigma(mu,B): 28.6970324266 -1.6362932191 1.2025605414 -4.7300115337 37.3445851746 -10.5945586249 -3.8215653938 2.4182921358 28.6728676938 Principal values of the NMR shielding tensor [ppm] ================================================== Component Value Principal Axes ---------------------------------------------------------------------- SIGMA_11 25.184702 0.6111 0.3913 0.6880 SIGMA_22 29.972886 0.7570 -0.0350 -0.6525 SIGMA_33 39.556897 -0.2312 0.9196 -0.3176 ---------------------------------------------------------------------- iso x y z ---------------------------------------------------------------------- DIA 26.059 59.668 22.446 -3.938 PARA 5.513 -34.483 7.527 43.495 SUM 31.571 25.185 29.973 39.557 ---------------------------------------------------------------------- ============================================== CHEMICAL SHIELDING FOR NUCLEUS # 51 = Hydrogen ============================================== :: Atomic mass = 1.007825 Atomic mass number = 1 POSITION OF THE NUCLEUS (A) r_x r_y r_z -0.4632530 6.4087540 14.8928790 Sigma(mu,B): 25.5502525138 4.2785833911 -1.6977225924 2.5277104756 39.3634422611 -10.6936706310 4.1919757202 8.4954704947 22.1477394552 Principal values of the NMR shielding tensor [ppm] ================================================== Component Value Principal Axes ---------------------------------------------------------------------- SIGMA_11 21.463810 -0.3866 0.1296 0.9131 SIGMA_22 25.406635 -0.8950 0.1863 -0.4053 SIGMA_33 40.190989 -0.2226 -0.9739 0.0439 ---------------------------------------------------------------------- iso x y z ---------------------------------------------------------------------- DIA 38.557 55.240 37.595 22.836 PARA -9.536 -33.776 -12.188 17.355 SUM 29.020 21.464 25.407 40.191 ---------------------------------------------------------------------- ============================================ CHEMICAL SHIELDING FOR NUCLEUS # 52 = Carbon ============================================ :: Atomic mass = 13.003355 Atomic mass number = 13 POSITION OF THE NUCLEUS (A) r_x r_y r_z -3.0406670 6.2883770 12.8039460 Sigma(mu,B): 15.4338972274 -50.9691718691 75.2663511409 -39.4169663446 0.2195091177 4.4819426874 81.7942647737 13.5062786891 -26.7925963428 Principal values of the NMR shielding tensor [ppm] ================================================== Component Value Principal Axes ---------------------------------------------------------------------- SIGMA_11 -99.675124 -0.6176 -0.3431 0.7077 SIGMA_22 1.359378 -0.0750 -0.8700 -0.4872 SIGMA_33 87.176556 0.7829 -0.3540 0.5116 ---------------------------------------------------------------------- iso x y z ---------------------------------------------------------------------- DIA 269.636 284.165 250.987 273.757 PARA -273.350 -383.840 -249.628 -186.581 SUM -3.713 -99.675 1.359 87.177 ---------------------------------------------------------------------- ============================================ CHEMICAL SHIELDING FOR NUCLEUS # 53 = Carbon ============================================ :: Atomic mass = 13.003355 Atomic mass number = 13 POSITION OF THE NUCLEUS (A) r_x r_y r_z 1.1538650 6.5151570 12.8594570 Sigma(mu,B): 121.2386795991 -16.2091928575 4.8109243857 -10.4107695864 145.4056605260 24.7256730893 2.2567615336 41.6111454946 117.5698349362 Principal values of the NMR shielding tensor [ppm] ================================================== Component Value Principal Axes ---------------------------------------------------------------------- SIGMA_11 91.769244 -0.3413 -0.5542 0.7592 SIGMA_22 123.198015 0.9201 -0.0318 0.3905 SIGMA_33 169.246916 -0.1923 0.8318 0.5207 ---------------------------------------------------------------------- iso x y z ---------------------------------------------------------------------- DIA 277.504 286.412 309.170 236.928 PARA -149.432 -194.643 -185.972 -67.681 SUM 128.071 91.769 123.198 169.247 ---------------------------------------------------------------------- ============================================== CHEMICAL SHIELDING FOR NUCLEUS # 54 = Hydrogen ============================================== :: Atomic mass = 1.007825 Atomic mass number = 1 POSITION OF THE NUCLEUS (A) r_x r_y r_z 1.7367960 5.7473760 13.3986790 Sigma(mu,B): 20.1900965533 -8.7225563999 3.9832074122 -10.3271068149 32.4895401686 -0.3128042252 -2.1058935565 11.3631808561 16.8032973999 Principal values of the NMR shielding tensor [ppm] ================================================== Component Value Principal Axes ---------------------------------------------------------------------- SIGMA_11 12.018635 -0.6083 -0.4580 0.6482 SIGMA_22 18.875603 0.6592 0.1633 0.7340 SIGMA_33 38.588696 -0.4420 0.8738 0.2026 ---------------------------------------------------------------------- iso x y z ---------------------------------------------------------------------- DIA 52.116 53.584 81.135 21.628 PARA -28.955 -41.565 -62.259 16.961 SUM 23.161 12.019 18.876 38.589 ---------------------------------------------------------------------- ============================================== CHEMICAL SHIELDING FOR NUCLEUS # 55 = Hydrogen ============================================== :: Atomic mass = 1.007825 Atomic mass number = 1 POSITION OF THE NUCLEUS (A) r_x r_y r_z 1.8066930 6.9116240 12.0695370 Sigma(mu,B): 17.0378896899 -2.2617051071 -1.5201313656 -7.1088553470 19.7432467126 5.2596087374 -13.2043294082 10.8239363913 19.9694290982 Principal values of the NMR shielding tensor [ppm] ================================================== Component Value Principal Axes ---------------------------------------------------------------------- SIGMA_11 10.434291 -0.5769 0.3480 -0.7389 SIGMA_22 13.696655 0.6582 0.7338 -0.1683 SIGMA_33 32.619619 -0.4837 0.5834 0.6524 ---------------------------------------------------------------------- iso x y z ---------------------------------------------------------------------- DIA 54.347 67.612 67.407 28.021 PARA -35.430 -57.178 -53.711 4.598 SUM 18.917 10.434 13.697 32.620 ---------------------------------------------------------------------- ============================================ 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 -2.0126590 10.5037850 10.1176610 Sigma(mu,B): 137.8110505022 -20.7448936439 1.9383949906 -25.7908180504 119.2415687082 1.2470742722 7.0617833671 -7.1678896804 106.1694098399 Principal values of the NMR shielding tensor [ppm] ================================================== Component Value Principal Axes ---------------------------------------------------------------------- SIGMA_11 103.471809 0.5637 0.8252 -0.0348 SIGMA_22 105.567774 -0.0726 0.0914 0.9932 SIGMA_33 154.182446 0.8228 -0.5573 0.1115 ---------------------------------------------------------------------- iso x y z ---------------------------------------------------------------------- DIA 260.965 283.034 241.396 258.464 PARA -139.891 -179.562 -135.829 -104.282 SUM 121.074 103.472 105.568 154.182 ---------------------------------------------------------------------- ============================================== 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 -2.9275180 9.9881380 9.7806670 Sigma(mu,B): 20.8501614849 -4.5364595574 4.0685859077 4.2595272156 24.3225773071 1.0231969605 11.0777497049 -0.8245885751 24.8056939377 Principal values of the NMR shielding tensor [ppm] ================================================== Component Value Principal Axes ---------------------------------------------------------------------- SIGMA_11 14.997658 -0.7913 -0.0183 0.6112 SIGMA_22 24.325681 0.0139 -0.9998 -0.0119 SIGMA_33 30.655093 -0.6113 0.0010 -0.7914 ---------------------------------------------------------------------- iso x y z ---------------------------------------------------------------------- DIA 52.934 76.387 54.228 28.186 PARA -29.607 -61.389 -29.902 2.469 SUM 23.326 14.998 24.326 30.655 ---------------------------------------------------------------------- ============================================== 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 -1.7393060 11.2236540 9.3280680 Sigma(mu,B): 11.6839844577 -2.4887251583 -0.8707865338 1.7920300540 23.2905639216 -6.1129751537 4.1051246918 -12.3656146440 28.8648666853 Principal values of the NMR shielding tensor [ppm] ================================================== Component Value Principal Axes ---------------------------------------------------------------------- SIGMA_11 11.495341 0.9886 -0.0735 -0.1312 SIGMA_22 16.521784 0.1369 0.8015 0.5821 SIGMA_33 35.822290 0.0623 -0.5934 0.8025 ---------------------------------------------------------------------- iso x y z ---------------------------------------------------------------------- DIA 56.259 79.974 35.684 53.118 PARA -34.979 -68.479 -19.162 -17.296 SUM 21.280 11.495 16.522 35.822 ---------------------------------------------------------------------- ============================================ 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 -2.3282140 6.1388530 11.4602300 Sigma(mu,B): 140.8875333991 18.0943027250 -15.9673419408 19.1917199291 112.3682336627 10.4516953046 0.6467879924 16.1939612653 111.6510171557 Principal values of the NMR shielding tensor [ppm] ================================================== Component Value Principal Axes ---------------------------------------------------------------------- SIGMA_11 91.483116 -0.3614 0.7089 -0.6056 SIGMA_22 123.296659 -0.2426 0.5557 0.7952 SIGMA_33 150.127010 -0.9003 -0.4343 0.0288 ---------------------------------------------------------------------- iso x y z ---------------------------------------------------------------------- DIA 287.340 321.115 256.644 284.261 PARA -165.704 -229.632 -133.347 -134.134 SUM 121.636 91.483 123.297 150.127 ---------------------------------------------------------------------- ============================================== 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 -2.3250760 5.0844020 11.1481270 Sigma(mu,B): 17.9617440121 5.3838192626 -1.0480361954 9.9727880353 28.1499395220 5.1706869913 5.4212635792 11.0662015655 18.9221629191 Principal values of the NMR shielding tensor [ppm] ================================================== Component Value Principal Axes ---------------------------------------------------------------------- SIGMA_11 12.591295 -0.6141 0.5815 -0.5336 SIGMA_22 16.252981 -0.6840 -0.0549 0.7274 SIGMA_33 36.189571 0.3937 0.8117 0.4315 ---------------------------------------------------------------------- iso x y z ---------------------------------------------------------------------- DIA 70.408 93.880 77.762 39.583 PARA -48.730 -81.288 -61.509 -3.394 SUM 21.678 12.591 16.253 36.190 ---------------------------------------------------------------------- ============================================== 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 -2.9366770 6.6962230 10.7330250 Sigma(mu,B): 19.7452281783 4.8816789973 2.1489668846 11.4390412402 20.6004933951 2.1662825116 14.2311750012 4.6409207070 21.0731347176 Principal values of the NMR shielding tensor [ppm] ================================================== Component Value Principal Axes ---------------------------------------------------------------------- SIGMA_11 10.212386 -0.7714 0.4629 0.4366 SIGMA_22 17.433359 -0.0219 -0.7051 0.7088 SIGMA_33 33.773111 0.6360 0.5371 0.5541 ---------------------------------------------------------------------- iso x y z ---------------------------------------------------------------------- DIA 61.607 71.378 69.715 43.728 PARA -41.134 -61.166 -52.282 -9.955 SUM 20.473 10.212 17.433 33.773 ---------------------------------------------------------------------- ============================================== CHEMICAL SHIELDING FOR NUCLEUS # 73 = Hydrogen ============================================== :: Atomic mass = 1.007825 Atomic mass number = 1 POSITION OF THE NUCLEUS (A) r_x r_y r_z -0.6901150 13.7499840 16.5048140 Sigma(mu,B): 31.5609102229 -21.7677280534 1.9017091026 -18.9593710255 34.6492850531 2.5539457808 2.1506535576 -0.4798429348 16.5910855679 Principal values of the NMR shielding tensor [ppm] ================================================== Component Value Principal Axes ---------------------------------------------------------------------- SIGMA_11 11.699857 0.6732 0.6158 -0.4094 SIGMA_22 17.563976 0.2896 0.2899 0.9122 SIGMA_33 53.537448 -0.6804 0.7326 -0.0167 ---------------------------------------------------------------------- iso x y z ---------------------------------------------------------------------- DIA -4.518 -29.971 3.708 12.711 PARA 32.118 41.671 13.856 40.827 SUM 27.600 11.700 17.564 53.537 ---------------------------------------------------------------------- ============================================== CHEMICAL SHIELDING FOR NUCLEUS # 74 = Hydrogen ============================================== :: Atomic mass = 1.007825 Atomic mass number = 1 POSITION OF THE NUCLEUS (A) r_x r_y r_z -0.4872950 12.4763390 17.3486080 Sigma(mu,B): 35.0244262266 -1.7824906541 -3.3179766089 0.7929856536 35.4121070891 -11.2962843086 -2.0634123836 -3.8132001226 33.7993759350 Principal values of the NMR shielding tensor [ppm] ================================================== Component Value Principal Axes ---------------------------------------------------------------------- SIGMA_11 26.370277 0.2638 0.6269 0.7331 SIGMA_22 35.374500 -0.9442 0.3231 0.0634 SIGMA_33 42.491132 -0.1971 -0.7089 0.6772 ---------------------------------------------------------------------- iso x y z ---------------------------------------------------------------------- DIA -1.463 18.291 -26.601 3.921 PARA 36.208 8.079 61.976 38.570 SUM 34.745 26.370 35.374 42.491 ---------------------------------------------------------------------- *************************************************** * Well, here we are. How does it look for you ??? * *************************************************** Total user time: 9d 16h 24m 7.4s ############################################################################## Finalization info ############################################################################## Memory peak for process 0 is 14 GB 711.746 MB Memory peak for process 2 is 6 GB 364.265 MB Memory peak for process 10 is 6 GB 364.265 MB Memory peak for process 17 is 6 GB 364.265 MB Memory peak for process 5 is 6 GB 364.265 MB Memory peak for process 7 is 6 GB 364.265 MB Memory peak for process 1 is 6 GB 364.265 MB Memory peak for process 9 is 6 GB 364.265 MB Memory peak for process 12 is 6 GB 364.265 MB Memory peak for process 13 is 6 GB 364.265 MB Memory peak for process 14 is 6 GB 364.265 MB Memory peak for process 15 is 6 GB 364.265 MB Memory peak for process 18 is 6 GB 364.265 MB Memory peak for process 3 is 6 GB 364.265 MB Memory peak for process 19 is 6 GB 364.265 MB Memory peak for process 20 is 6 GB 364.265 MB Memory peak for process 21 is 6 GB 364.265 MB Memory peak for process 22 is 6 GB 364.265 MB Memory peak for process 23 is 6 GB 364.265 MB Memory peak for process 6 is 6 GB 364.265 MB Memory peak for process 4 is 6 GB 364.265 MB Memory peak for process 8 is 6 GB 364.265 MB Memory peak for process 11 is 6 GB 364.265 MB Memory peak for process 16 is 6 GB 364.265 MB Final time: 6:46:02, 16 June, 2024 Successful termination of ReSpect! real 13945m1.377s user 334552m17.997s sys 110m17.057s