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1. 6 2 Files used and created by PolaBer Input dipolar inp control file sum output files after integration of electron density when AIMAII software is used out output files after integration of electron density when XD2006 package is used Note Keep the format of input files as recommended Output bond out summary of calculations of atomic bond polarizability bond res a crystallographic format format the same as the one produced by SHELX program Sheldrick 2008 Instead of ADP s components of atomic polarizability tensors are given scaled by the factor of 0 1 bond x3d file for visualization in a 3D scene with ViewTensor bond x3draw supporting file for visualization purpose 6 3 Control instructions dipolar inp INTEG WEIGHT VERBOSE n INTEG specifies which program was used for integration of electron density Currently available AIMALL XD WEIGHT if this keyword is present weighting scheme will be used Weighting scheme is used to avoid drastic changes of the shape and values of atomic polarizabilities caused by a presence of weak intra and intermolecular interactions PolaBer uses a weighting scheme which is inversely proportional to the bond strength measured by electron density at BCP MOA D curn VERBOSE n n 0 1 2 setting n greater than 0 switches on extra printout to the output file bond out By default n is set to 0 Nfiles Number of files to be re2. lt 1 O y 1 Qr os ume LORENTZ CORRECTION ALFFA TYPE CRYSTAL SUSCEPTIBILITY CHI 1 1315 0 0000 0 0012 0 0000 1 1315 0 0003 0 0012 0 0003 1 5264 CRYSTAL DIELECTRIC CONSTANT EPSILON 2 1315 0 0000 0 0012 0 0000 2 1315 0 0000 0 0012 0 0000 2 5264 REFRACTIVE INDICES nl n2 n3 nl n2 n3 1 4600 1 4600 1 5895 positive UNIAXIAL OPTICAL INDICATRIX RIGOROUS LOCAL FIELD THEORY Lorentz Tensor Total 0 3239 0 0000 0 0000 0 0000 0 3239 0 0000 0 0000 0 0000 0 3521 Lij Trace 1 0000 CALCULATION USING MOLECULAR POLARIZABILITIES CRYSTAL SUSCEPTIBILITY CHI 1 1196 0 0000 0 0012 0 0000 1 1196 0 0003 0 0012 0 0003 1 5715 CRYSTAL DIELECTRIC CONSTANT EPSILON 2 1196 0 0000 0 0012 0 0000 2 1196 0 0000 0 0012 0 0000 2 5715 REFRACTIVE INDICES nl n2 n3 nl n2 n3 1 4559 1 4559 1 6036 positive UNIAXIAL OPTICAL INDICATRIX
3. 00000000 1 16034000 0 59564000 VOL 17 82578394 Q A 1 01695782 DIPOLE 0 00972130 0 15982950 0 08070210 QUADRUPOLE 7 78033540 0 00065970 0 00196960 5 77582780 0 10526430 OCTUPOLE 0 00368600 0 34784480 0 18410040 0 00240460 0 00040740 0 85917130 0 78791460 0 27192870 0 19784210 HEXADECAPOLE 9 37016360 0 00006320 0 00300160 2 18262190 0 04014280 0 00082670 0 00036700 0 00024040 0 00389300 3 94655010 1 31687130 0 04739350 3 11084100 ATOM H 4 XYZ 0 00000000 2 02238000 0 08434000 VOL 487352353 OLA 0 37531402 DIPOLE 0 00364160 0 36223760 0 19620990 QUADRUPOLE 0 45966470 0 00069070 0 00034190 20 39501700 0 04358430 OCTUPOLE 0 00246620 0 16538950 0 09271780 0 00064220 0 00010910 0 34212350 0 00657050 0 11580570 0 20846130 HEXADECAPOLE 0 35163640 0 00100170 0 00052070 0 16287390 0 02604890 0 00055150 0 00007560 0 00020020 0 00037350 0 47754710 0 13179050 0 05053170 0 32181300 ATOM H 5 XYZ 0 00000000 1 18607000 1 59730000 VOL 5 47667135 Q A t 0 30743514 DIPOLE 0 00428030 0 00641510 0 47913380 QUADRUPOLE 0 53255160 0 00010950 0 00079940 0 51349880 0 00445130 OCTUPOLE 0 00290780 4 0 00497510 0 21612140 0 00090850 0 00003160 0 04848880 0 18702320 0 01012420 0 37460970 HEXADECAPOLE 0 42270140 0 00011150 0 00110460 0 12941190 0 00674700 0 00016580 0 00030770 50 00002530 0 00040930 50 33535720 0 16129540 0 01719780 0 49905210 BOND CRITICAL POINTS xyz dl d2 GI
4. 152691 H55 0 11551872 0 00004165 0 05721693 H56 0 00365758 0 00000278 0 01721425 x y z alphall alpha22 alpha33 Diagonal components of diagonalized atomic polarizability tensor alphaiso Isotropic value of atomic polarizability ATOM alphall alpha22 alpha33 alphaiso C1 24 055 5 628 7 344 5 009 02 53 11 425 16 960 11 174 N3 6 244 15925 14 015 9 395 N54 5 573 6 383 14 374 8 771 H55 0 260 0 277 3 439 1 325 H56 0 442 0 588 2 244 1 091 q A Atom charge EF 0 alphall alpha22 alpha33 alphal2 alphal3 alpha23 Tensor components of atomic polarizability alphaiso Isotropic value of atomic polarizability Vol Atomic volume bounded by an isosurface of the electron density distribution 0 001 a u Isodensity Envelope EF 0 Atom q A alphall alpha22 alpha33 alphal2 alphal3 alpha23 alphaiso V C1 1 695 2 055 7 344 5 628 0 003 0 004 0 002 5 009 33 611 02 212259 11 425 5 138 16 960 0 012 0 005 0 001 11 174 118 607 N3 1 081 6 244 12 856 9 085 0 001 0 006 2 391 9 395 116 292 N54 1 099 13 592 6 383 6 415 0 010 2 589 0 002 8 777 118 174 H55 0 458 3 258 0 260 0 459 0 003 0 735 0 002 325 20 917 H56 0 359 0 615 0 442 2 217 0 000 0 211 0 000 091 32 540 236 850 224 479 285 006 0 054 0 065 0 005 DIAGONALIZED MOLECULAR POLARIZABILITY TENSOR IN CARTESIAN SYSTEM MOLAR VOLUME 3597 5104 MOLECULAR REFRACTIVE INDEX 1 3347 143512 1 4145 MOLECULAR RELATIVE PERMITTIVITY dimensionless 71 2907 For a calculation with polariza
5. 3 of the License or GNU General Public License for more details http www gnu org licenses 3 HOW TO OBTAIN POLABER The program is available on request from the authors in the form of a source code or can be downloaded directly from the web site http www macchi dcb unibe ch Please do not use any output from the program without citation of the authors Krawczuk A Perez D Macchi P 2014 submitted please check in the future on www macchi dcb unibe ch PolaBer html for final publication details Please report any bugs by e mail to krawczuk 9 chemia uj edu pl or piero macchi 9 dcb unibe ch 4 HOW TO INSTALL POLABER On Windows XP Vista 7 8 simply copy the folder contained in the compressed file on the PC and run viewtensor exe that could be linked to an icon on the desktop For Linux platform sources of the code are provided only on request and can be compiled using the makefile available or modifying it according to the compiler available PolaBer is written in Fortran90 and it requires an adequate compiler for example gfortran Lapack libraries must be installed as well Static precompiled binaries are also available 5 ACKNOWLEDGEMENTS This work was done thanks to financial support from the Swiss Conference of Rectors CRUS and Swiss National Science Foundation project Nr 141271 i Keith T A 2007 Atomic Response Properties in The Quantum Theory of Atoms in Molecules From Solid State to DNA and Drug De
6. F ATOMS IN THE UNIT CELL 16 FRACTIONAL COORDINATES OF ATOMS IN THE UNIT CELL symbol x y oror 0 0000 0 5019 Q 329T 02 1 0 0000 0 5019 0 5978 N3 1 0 1452 0 6471 0 1788 H4 1 0 2562 0 7580 0 2852 H5 3 0 6452 0 1433 0 0340 N6 3 0 3566 0 1452 0 1788 EJ 0 2457 0 2562 0 2852 H8 3 0 3585 0 1433 0 0340 0 703 2 660 0 369 0 704 0 091 0 250 NOTE Atoms are kept in order to form regular molecules and they do not necesssarily lie in the unit cell Qo Eom br o0 dx oye X Osee ATOMIC POLARIZABILITIES IN THE UNIT CELL FRACTIONAL SYSTEM ANG 3 Atom alphall alpha22 alpha33 alphal2 alphal3 alpha23 C1 1 0 685 0 703 0 886 0 385 0 006 0 005 OL 1 220 1 226 2 588 0 463 0 011 0 010 N3 1 1 403 1 416 1 362 0 484 0 258 0 261 H4 1 0 278 0 285 0 099 03 235 0 097 0 099 H5 53 0 078 0 079 0 394 0 031 0 022 0 024 N6 3 1 429 1 401 15359 0 489 0 270 0 274 H7 3 0 293 0 273 0 092 0 237 0 094 0 088 H8 3 0 078 0 077 0 394 0 030 0 022 0 019 CRYSTAL SUSCEPTIBILITY CHI 0 9453 0 0000 0 0015 0 0000 0 9453 0 0064 0 0015 0 0064 1 2416 CRYSTAL DIELECTRIC CONSTANT EPSILON 1 9453 0 0000 0 0015 0 0000 1 9453 0 0064 0 0015 0 0064 2 2416 REFRACTIVE INDICES nl n2 n3 nl n2 n3 1 3947 1 3947 1 4972 positive UNIAXIAL OPTICAL INDICATRIX BARICENTER OF MOLECULES IN UNIT CELL FRACTIONAL COORDINATES Symm Nr X Xs Z pal 0 5000 0 0000 0 2735 3 0 0000 0 5000 0 2736 Please note that the selected molecules may not be within 0 lt x
7. PolaBer Version 1 0 USER S MANUAL 2014 AUTHORS Anna Krawczuk Jagiellonian University krawczuk chemia uj edu pl Piero Macchi University of Bern piero macchi Q dcb unibe ch Daniel P rez University of Bern Table of Contents ao mMm ode t P INTRODUCTION A E EEE E T E E T 3 IBS Gio E 3 HOW TO OBTAIN POLADBER rii teri mac et t ei ei t ei e 3 HOW TO INSTALE POLABPEBR rr peret eves weds cede e Ee ere ie PEE A e HE TEMPE EL ED ea 3 ACKNOWLEDGEMENTS 5 iieri iet anie ta tei che t epe ea edu e ME e erae HE HERD HE REPE RR Aaa NA 3 INPUT CARDS an testers orn ee dii rote bres ep hee bg tree ested Pa b PEDRO doe iei 4 6 1 Pre Cal CulatiOns sscessssesecsitsesan sisevdert eevee 4 6 2 Files used and created by PolaBer nt ciscissscisessccsdeksisisosselsae bites cesdtalserseateleedledsecssncestedsinussensdeaeedaaseeteenes 5 6 3 Control instructions dipolar inp sss easiest ionieni nte nbn rni EAT tea trt iE Ai ia 6 VIEW TENSOR CE 8 7 1 Control panel general features urn iiti b eria de Ere RE e si eeu bue been dE ii a 8 7 2 M vang the molecule cevesiens eene 8 7 3 BXportime TGS T mH 9 Bxamples of input output files 4 2 etie bac era a n HE beam EE a eee Re 9 8 1 Control file dipolar np uie den deceret eerte HE ides E ere P EH ie LEE eot Hr e PE dra TE endet 9 8 2 Format and input requests necessary for enteri
8. VEN IN ANGSTROMS CARTESIAN SYSTEM rho delrho GIVEN IN e ANG x NUMBER OF BONDS 7 BCP x y Zz rho delrho ellipticity dl H 4 N 3 0 000122 1 776164 0 231975 2 220000 23 660000 0 050000 0 287100 H 5 N 3 0 000090 1 176866 1 301553 2 190000 19 730000 0 050000 0 295900 0 706100 8 2 Output file bond out For sake of clarity only a part of the output file is listed POLABER A PROGRAM FOR ATOMIC POLARIZABILITY CALCULATIONS Anna Krawczuk Daniel Perez Piero Macchi C University of Bern Version 1 0 January 2014 ATOMIC UNITS A U USED EXCEPT WHERE STATED OTHERWISE UNIT CELL PARAMETERS and e s d a b e alpha beta gamma 10 0000 10 0000 10 0000 90 0000 90 0000 90 0000 0 0000 0 0000 0 0000 0 0000 0 0000 0 0000 SYMMETRY OPERATION 1 0 0 0 00 0 1 0 0 00 0 0 1 0 00 SYMMETRY OPERATION 0 1 0 0 00 d 0 0 0 00 0 0 l 0 00 WORKING ON zero sum NUMBER OF ATOMS 56 NUMBER OF RINGS 2 TOTAL ATOMIC DIPOLE MOMENTS symbol x y Z C1 0 00000641 0 00029283 0 70279781 02 0 00062234 0 00000027 1 95720527 N3 0 00002975 0 29284280 0 16332389 N54 0 24388002 0 00006970 0 03027765 H55 0 11705132 0 00004427 0 05954688 H56 0 00373060 0 00000049 0 00645011 WORKING ON zm sum NUMBER OF ATOMS 56 NUMBER OF RINGS 2 TOTAL ATOMIC DIPOLE MOMENTS symbol x y Zz C1 0 00005776 0 00011104 0 67442148 02 0 00032053 0 00001327 1 87197655 N3 0 00003513 0 27915152 0 11798253 N54 0 25511695 0 00009536 0 00
9. abilities label size Mol Scale Text Scale ten me polarizability show hide molecule 1 00 040 0 60 2 Atom Radius Bond Radius Toggle Mol Tensor Toggle Structure Fps Limit z 0 0400 0 0200 Interactive Auto Rotation Limit Fps 100 s Figure 7 1 Screenshot of ViewTensor window Some of the features are marked and explained in red 7 2 Moving the molecule Kamburelis M 2011 view3dscene version 3 10 1 http castle engine sourceforge net To rotate a molecule keep the left mouse button pressed and move it the molecule will rotate about the X and Y axes To rotate molecule around Z axis use the PAGE UP PAGE DOWN button To move molecule around press and hold the middle mouse button By pressing and holding right mouse button zoom in and zoom out the molecule Instead of using mouse buttons you can also use keyboard shortcuts The list of available options is given in Table 7 2 1 To increase the speed of rotation of the molecule just hold longer control buttons It is also possible to turn on off the constant rotation about chosen axis To turn on off the constant rotation press the Auto Rotation button on the Toolbar at the bottom of the ViewTensor window By default Auto rotation is on Table 7 2 1 Keyboard shortcuts used in ViewTensor Key Function PAGE UP PAGE DOWN rotate along Z axis Right left arrow rotate along X axis Up down arrow rotate along Y axis Space bar stop rotation HOME bring to default vie
10. ad into PolaBer from AIMALL or XD software nfiles 4 if calculations were done for EFIELD 0 X Y Z nfiles 7 if calculations were done for EFIELD 0 X Y Z highly recommended fnamel EFIELD EFX EFY EFZ fname EFIELD EFX EFY EFZ fname defines AIMAII sum or XD out filename with specification of applied electric field EFIELD Example If electric field is applied in X direction with the value of 0 005 au and integration of electron density was done with AIMAII software then xp sum EFIELD 0 005 0 0 Note Number of fname lines should be equal to nfiles cell parameters a b c alpha beta gamma esda esdb esdc esdalpha esdbeta esdgamma Cell parameters given in and deg in fractional coordinates with their esds LATT N LATT defines lattice type following SHELX convenction N 1 7 1 P 2 I 3 R v on hexagonal axes 4 F 5 A 6 B 7 C negative sign indicates non centrosymmetric structure SYMM x1 yl z1 x2 y2 z2 x3 y3 z3 txt y tz SYMM specifies symmetry operations given by space group X1 yl zl Ist row of rotation matrix X2 y2 z2 2nd row of rotation matrix X3 y3 z3 3rd row of rotation matrix tx ty tz translational components in decimal notation 0 25 0 33 0 5 0 67 0 75 Example For space group P2j c SYMM 100 SYMM 100 Qu Won 39 9 5 0o 10 00 oo oo oo TYPE ntype SFAC C H O UNIT 10 10 10 Ntype defines number of atom types SFAC responds to
11. ble continuum medium in G09 use the following instructions SCFR dipole dielectric 71 291 a0 2 5 030 BOND PROPERTIES D A B Bond lenght of A B in au d1 Distance between atom A and BCP EF 0 d2 Distance between BCP and atom B EF 0 dl d2 Bond path BP rho Electron density EF 0 delrho Laplacian of electron density EF 0 elips Bond ellipticity EF 0 bcharge Bond charge EF 0 polA Projection of polarizability of atom A on A B bond polB Projection of polarizability of atom B on A B bond bondpol polA polB dipA Projection of total dipole moment of atom A on A B bond dipB Projection of total dipole moment of atom B on A B bond bonddip dipA dipB O2 Cl 2 378 1 541 0 836 0 384 0 910 0 076 1 342 16 960 5 628 22 588 1 957 N3 Cl 2 538 1 511 1 027 0 344 1 158 0 214 0 176 13 955 6 875 20 829 0 335 N3 H5 1 884 1 402 0 438 0 356 1 993 0 043 0 446 9 014 2 591 11 605 0 159 Atom alphall alpha22 alpha33 alphal2 alphal3 alpha23 alphaiso CL 2 055 7 344 5 628 0 003 0 004 0 002 5 009 02 11 425 5 138 16 960 0 012 0 005 0 001 11 174 N3 6 244 12 856 9 085 0 001 0 006 24391 9 395 H4 0 293 3 507 0 673 0 007 0 006 0 980 491 H5 0 300 0 725 2 586 0 004 0 006 0 180 4203 N6 6 243 12 852 9 073 0 004 0 001 2 406 9 389 H7 0 301 3 512 0 678 0 007 0 003 0 971 497 H8 0 303 0 730 2 584 0 002 0 002 0 179 205 TOTAL POLARIZABILITY TENSOR OF A CHOSEN FRAGMENT CARTESIAN SYSTEM AU 3 NUMBER O
12. n view3dscene by Kamburelis It generates x3d file representing data in a 3D scene Polarizability ellipsoids are represented in the same space as the molecule assuming that 1AC 1A To open x3d file choose File select Open and then choose the directory you were working with After opening the x3d file a graphical representation of atomic polarizabilities in a chosen system will appear 7 1 Control panel general features To open control panel choose View and select Control This panel allows to configure bonds and polarizability ellipsoids in terms of style thickness radius and appearance Available options on a control panel are explained in Figure 7 1 Most of the menu items intuition but feel free to play around to find out more options show all hide all bonds bonds Le View Tensor bond x3d Pas dashed Element Control File Help iUm Node Name Toolbar Control O S Remove right mouse button Freeze View e H5 N3Bond dashdd bond C1 N6Bond Allign View to Bond TO H7 N Bond Allign View Opposite to Bond H8 N6Bond v show hide Tensor Label elsCore qo show hide lc H7 ellipsoids Ter Um 5n Ter Um Tisi on Node Name T5 ole ole n right mouse butto O Set as Center of View ole Set as Center of Rotation N6 tensor 1 215 0 000 0 000 H4 0 000 1 621 0 498 0 000 0 498 1 086 scale factor scale factor for molecular for atomic P polarizability polariz
13. ng PolaBer if AIMAII not used ess 10 8 3 Output fil bond out ie tese rdi tiet d asi st b de Qro ibd e eps Pi dolos 11 1 INTRODUCTION PolaBer is a program which calculates atomic polarizability tensors from electric field perturbations of a partitioned electron density distribution Among many possible partitioning schemes PolaBer is currently interfaced with software applying quantum theory of atoms in molecules The calculation of the atomic tensors follows the idea by Keith that distributes over all atoms the intrinsic origin dependence of the molecular dipoles thus increasing the possibility to export within chemical equivalent functional groups properties calculated from atomic dipoles for example atomic polarizabilities The software allows visualization of the tensors and calculation of straightforward optical properties of a molecule like the molar refractive index or a crystal assuming the molecule in a given crystal lattice 2 LICENCE PolaBer is a free software You can redistribute it and or modify it under the terms of the GNU General Public License as published by the Free Software Foundation either version 3 of the License or at your option any later version The software is distributed in the hope that it will be useful but without any warranty without even the implied warranty of merchantability or fitness for a particular purpose See the Free Software Foundation either version
14. s values of atomic polarizabilities in both fractional and Cartesian coordinate systems e integration of electron density after expanding the molecular density in terms of multipoles At the moment PolaBer is compatible with AIMAII Keith 2013 and XD2006 Volkov et al 2006 software In case of XD2006 the format of xd pro out file is not recognized by PolaBer therefore additional external routine is used to extract necessary data The routine xdread exe is available with the main code and produces new output file readable by PolaBer xdread exe input file xd pro out obtained for every wave function output file polaber out Other software could be used but a generalized input files has to be created by external software The structure and contents of input file are given in Table 6 1 Table 6 1 Format and input requests necessary for entering PolaBer Number of atoms natoms At1 Atom label Xyz Coordinates of At1 given in A in Cartesian system Vol Atomic volume calculated at p 0 001 au given in A Q A Atomic charge Dipole Cartesian atomic unabridged moments given in Debeye AC Quadrupole Octupole Hexadecapole Number of bonds nbond At1 At2 xyz rho delrho ellips d1 d2 Xyz coordinates of BCP in in Cartesian system rho electron density on BCP delrho Laplacian of electron density on BCP Ellips bond ellipticity d1 d2 Distances between At1 and BCP and BCP and At2 given in in Cartesian system
15. scattering factors for each type of atom UNIT number of atoms of each type in a studied system in SFAC order LAMBDA Gives a wavelength in A ATOMLIST Nlist atl at2 If a keyword ATOMLIST is present additional summary table for a chosen fragment will be created in bond out nlist gives a number of atoms to be included in a ATOMLIST table at1 at2 specifies atoms building chosen fragment which will be included in ATOMLIST table Note controlling file dipolar inp is case sensitive 6 4 Running PolaBer To run a calculation with PolaBer open ViewTensor Click on File and select Run PolaBer After choosing a directory where all input files are present sum out and dipolar inp PolaBer will start the calculation of polarizabilities When the calculation is finished click on the button Done 6 5 Creating files for visualization To create a file for visualization purposes click on File and select Convert Raw File Program will ask you for opening X3draw file which is present in the directory where PolaBer calculations were done After choosing the right file program will ask you to save new x3d file in a chosen destination folder When clicking save ViewTensor will inform you that the file was converted and by clicking OK the program will open the x3d file ViewTensor uses a default view where Z axis Cartesian system is directed towards the viewer 7 VIEWTENSOR ViewTensor works on Windows platform and it is based o
16. sign Eds Matta C F amp Boyd R J Viley VCH Weinheim 6 INPUT CARDS 6 1 Pre calculations Since polarizabilities obtained with PolaBer are numerical derivatives of the corresponding atomic dipoles with respect to applied electric field EF following calculations have to be carried out before entering PolaBer e calculations of wave functions at zero electric field and small electric field e g 0 005 a u directed towards X Y Z respectively Example of a Gaussian input file schk polar chk Nproc 12 b31yp 6 311 g 2d 2p opt out wfn B3LYP 6 31 G 2d 2p H20 0 1 O 0 000000 0 000000 0 200000 H 0 000000 0 500000 0 700000 H 0 000000 0 500000 0 700000 zero wfn link1 schk polar chk SNproc 12 b3lyp chkbasis nosymm scf tight geom checkpoint out wfn field x 50 x 50 0 1 xp wfn link1 link1 schk polar chk SNproc 12 b3lyp chkbasis nosymm scf tight geom checkpoint out wfn field z 50 z 50 0 1 zm wfn s Note If you want to calculate crystal properties i e refractive indices or rotatory power following steps have be applied 1 Export experimental fractional coordinates from a cif file to Cartesian 2 Keep nosymm command when running Gaussian calculations which will ensure no change in the definition of the coordinate system 3 Input in PolaBer the unit cell consistent with the coordinate setting in order to compute crystal properties in correct form PolaBer give
17. w zoom in zoom out SHIFT left mouse button move molecule around 7 3 Exporting files To save image choose File gt Save Screenshot Save dialog appears where you can choose the name of the file and directory where the image will be saved Two types of file format are available bmp and png 8 Examples of input output files 8 1 Control file dipolar inp AIMALL WEIGHT VERBOSE 0 7 zero sum EFIELD 0 0 0 xp sum EFIELD 0 005 0 0 xm sum EFIELD 0 005 0 0 yp sum EFIELD 0 0 005 90 ym sum EFIELD 0 04 005 0 zp sum EFIELD 0 0 0 005 zm sum EFIELD 0 0 0 005 cell parameters 10 0000 10 0000 10 0000 90 000 90 000 90 000 0 0000 0 0000 0 0000 0 000 0 000 0 000 SYM 100010001 0 0 0 0 0 0 LATT 1 TYPE 4 SFAC C H O N UNIT 7 LAMBDA 0 71073 ATOMLIST 8 C1 O2 N3 H4 H5 N6 H7 H8 Format and input requests necessary for entering PolaBer if AIMAII not used For clarity only a part of input file is showed ATOMIC CHARACTERISTIC AND PROPERTIES ATOMIC COORDINATES GIVEN IN ANGSTROMS ORTHOGONAL SYSTEM 0 0 0 0 49237610 00378830 18257530 49898530 41820410 00071310 12488950 00431420 41887560 00056480 19657160 04931750 0 715200 ATOMIC VOLUME V001 GIVEN IN ANGSTROM 3 CARTESIAN ATOMIC UNABRIDGED MOMENTS GIVEN IN DEBYE ANGSTROM 1 1 NUMBER OF ATOMS 56 ATOM C33 XYZ 0
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