@ccp-nc/crystvis-js 0.4.13

package/test/chemdata.js

@@ -0,0 +1,69 @@
+'use strict';
+
+import chai from 'chai'
+import chaiAlmost from 'chai-almost'
+
+import {
+    getVdwRadius,
+    getIsotopeList,
+    getElementData,
+    getIsotopeData
+} from '../lib/data.js';
+
+chai.use(chaiAlmost(1e-3));
+
+const expect = chai.expect;
+
+describe('#nmrdata', function() {
+
+    it('should find the right VdW radius for elements', function() {
+
+        const vdwH = getVdwRadius('H');
+        const vdwX = getVdwRadius('X'); // Unknown
+
+        expect(vdwH).to.equal(1.2);
+        expect(vdwX).to.equal(1.77);
+    });
+
+    it('should properly load the isotopes for a given element', function() {
+
+        const isosH = getIsotopeList('H');
+        const isosHe = getIsotopeList('He');
+
+        expect(isosH).to.deep.equal(['1', '2']);
+        expect(isosHe).to.deep.equal(['3', '4']);
+
+    });
+
+    it('should properly find the correct NMR data for an element', function() {
+
+        const dataH = getElementData('H');
+
+        expect(dataH.symbol).to.equal('H');
+        expect(dataH.Z).to.equal(1);
+
+        expect(dataH.maxiso).to.equal('1');
+        expect(dataH.maxiso_NMR).to.equal('1');
+        expect(dataH.maxiso_Q).to.equal('2');
+
+    });
+
+    it('should properly find the correct NMR data for an isotope', function() {
+
+        const dataC12 = getIsotopeData('C'); // Most abundant C isotope
+        const dataC13 = getIsotopeData('C', 'nmr'); // Most abundant NMR active one
+        const dataCna = getIsotopeData('C', 'Q'); // Doesn't exist
+
+        expect(dataC12.A).to.equal(12);
+        expect(dataC13.A).to.equal(13);
+        expect(dataCna).to.equal(null);
+
+        const dataH2 = getIsotopeData('H', 'Q'); // Deuterium
+
+        expect(dataH2.A).to.equal(2);
+        expect(dataH2.spin).to.equal(1.0);
+        expect(dataH2.gamma).to.almost.equal(41066279.1);
+        expect(dataH2.Q).to.almost.equal(2.86);
+         
+    });
+});

package/test/data/CHA.cif

@@ -0,0 +1,74 @@
+data_CHA
+#**************************************************************************
+#
+# CIF taken from the IZA-SC Database of Zeolite Structures
+# Ch. Baerlocher and L.B. McCusker
+# Database of Zeolite Structures: http://www.iza-structure.org/databases/ 
+#
+# The atom coordinates and the cell parameters were optimized with DLS76
+# assuming a pure SiO2 composition.
+#
+#**************************************************************************
+
+_cell_length_a                  13.6750(0)
+_cell_length_b                  13.6750(0)
+_cell_length_c                  14.7670(0)
+_cell_angle_alpha               90.0000(0)
+_cell_angle_beta                90.0000(0)
+_cell_angle_gamma              120.0000(0)
+
+_symmetry_space_group_name_H-M     'R -3 m'
+_symmetry_Int_Tables_number         166
+_symmetry_cell_setting             trigonal
+
+loop_
+_symmetry_equiv_pos_as_xyz
+'+x,+y,+z'
+'2/3+x,1/3+y,1/3+z'
+'1/3+x,2/3+y,2/3+z'
+'-y,+x-y,+z'
+'2/3-y,1/3+x-y,1/3+z'
+'1/3-y,2/3+x-y,2/3+z'
+'-x+y,-x,+z'
+'2/3-x+y,1/3-x,1/3+z'
+'1/3-x+y,2/3-x,2/3+z'
+'-y,-x,+z'
+'2/3-y,1/3-x,1/3+z'
+'1/3-y,2/3-x,2/3+z'
+'-x+y,+y,+z'
+'2/3-x+y,1/3+y,1/3+z'
+'1/3-x+y,2/3+y,2/3+z'
+'+x,+x-y,+z'
+'2/3+x,1/3+x-y,1/3+z'
+'1/3+x,2/3+x-y,2/3+z'
+'-x,-y,-z'
+'2/3-x,1/3-y,1/3-z'
+'1/3-x,2/3-y,2/3-z'
+'+y,-x+y,-z'
+'2/3+y,1/3-x+y,1/3-z'
+'1/3+y,2/3-x+y,2/3-z'
+'+x-y,+x,-z'
+'2/3+x-y,1/3+x,1/3-z'
+'1/3+x-y,2/3+x,2/3-z'
+'+y,+x,-z'
+'2/3+y,1/3+x,1/3-z'
+'1/3+y,2/3+x,2/3-z'
+'+x-y,-y,-z'
+'2/3+x-y,1/3-y,1/3-z'
+'1/3+x-y,2/3-y,2/3-z'
+'-x,-x+y,-z'
+'2/3-x,1/3-x+y,1/3-z'
+'1/3-x,2/3-x+y,2/3-z'
+
+loop_
+_atom_site_label
+_atom_site_type_symbol
+_atom_site_fract_x
+_atom_site_fract_y
+_atom_site_fract_z
+    O1    O     0.9020    0.0980    0.1227
+    O2    O     0.9767    0.3101    0.1667
+    O3    O     0.1203    0.2405    0.1315
+    O4    O     0.0000    0.2577    0.0000
+    T1    Si    0.9997    0.2264    0.1051
+

package/test/data/H2O.xyz

@@ -0,0 +1,8 @@
+6
+Lattice="10.0 0.0 0.0 0.0 10.0 0.0 0.0 0.0 10.0" Properties=species:S:1:pos:R:3 pbc="T T T"
+O        0.00000000       0.00000000       0.11926200
+H        0.00000000       0.76323900      -0.47704700
+H        0.00000000      -0.76323900      -0.47704700
+O        5.00000000       0.00000000       0.11926200
+H        5.00000000       0.76323900       9.522953
+H        5.00000000       9.236761         9.522953

package/test/data/H2_bound.xyz

@@ -0,0 +1,4 @@
+2
+Lattice="10.0 0.0 0.0 0.0 10.0 0.0 0.0 0.0 10.0" Properties=species:S:1:pos:R:3 pbc="T T T"
+H   0.2 0.2 0.2
+H   9.8 9.8 9.8

package/test/data/ethanol.cell

@@ -0,0 +1,25 @@
+#######################################################
+#CASTEP cell file: ethanol.cell
+#Created using the Atomic Simulation Environment (ASE)#
+#######################################################
+
+%BLOCK LATTICE_CART
+ANG
+ 6.000000  0.000000  0.000000
+ 0.000000  6.000000  0.000000
+ 0.000000  0.000000  6.000000
+%ENDBLOCK LATTICE_CART
+
+%BLOCK POSITIONS_ABS
+ANG
+H  2.129659  2.823711  2.349943
+H  3.182454  2.075799  3.559623
+H  3.868130  3.197626  2.370217
+H  1.869295  3.974874  4.564773
+H  2.561231  5.078941  3.371865
+H  4.060671  3.677653  5.297066
+C  2.996000  2.996000  2.996000
+C  2.752085  4.164107  3.937396
+O  3.895314  4.458074  4.741964
+%ENDBLOCK POSITIONS_ABS
+

package/test/data/ethanol.magres

@@ -0,0 +1,238 @@
+#$magres-abinitio-v1.0
+# Generated by format.py. For format definition and code samples see http://www.ccpnc.ac.uk/pmwiki.php/CCPNC/Fileformat
+[calculation]
+calc_code CASTEP
+calc_code_version 7.0
+calc_comment 
+calc_kpoint_mp_grid 1 1 1
+calc_code_hgversion 0d37235409d7+ magres-efg 2013-02-07
+calc_cutoffenergy 4.0000000000000000E+01
+calc_xcfunctional PBE
+calc_kpoint_mp_offset 0.25000000 0.25000000 0.25000000
+calc_code_platform linux_x86_64_ifort12
+units calc_cutoffenergy Hartree
+calc_name ethanol
+[/calculation]
+[atoms]
+  units lattice Angstrom
+  units atom Angstrom
+  lattice 6.0 0.0 0.0 0.0 6.0 0.0 0.0 0.0 6.0
+  symmetry P1
+atom	H	H	1	2.129659	2.823711	2.349943
+atom	H	H	2	3.182454	2.075799	3.559623
+atom	H	H	3	3.86813	3.197626	2.370217
+atom	H	H	4	1.869295	3.974874	4.564773
+atom	H	H	5	2.561231	5.078941	3.371865
+atom	H	H	6	4.060671	3.677653	5.297066
+atom	C	C	1	2.996	2.996	2.996
+atom	C	C	2	2.752085	4.164107	3.937396
+atom	O	O	1	3.895314	4.458074	4.741964
+[/atoms]
+[magres]
+  units sus 10^-6.cm^3.mol^-1
+  units ms ppm
+  units efg au
+  units isc_fc 10^19.T^2.J^-1
+  units isc 10^19.T^2.J^-1
+  units isc_fc 10^19.T^2.J^-1
+  units isc 10^19.T^2.J^-1
+  sus 1   0   0   0   1   0   0   0   1
+  ms H 1 30.2981796159 1.2051069281 3.67274492938 1.96313294552 27.5765250451 2.57545224195 4.21834131673 2.16271307552 30.9031525163
+  ms H 2 26.9742092612 -0.420221330647 0.603628166501 -0.387611330052 35.3313827464 -1.80447967738 -0.578564493964 -1.44841641969 28.4625610177
+  ms H 3 29.9943370458 0.804017870839 -3.41596793698 -0.538358436872 27.8109854077 -0.130246475692 -3.56604211569 -0.0418632950686 32.5029379989
+  ms H 4 32.2898154856 0.584330480731 -1.63639006642 0.778952021344 22.6711049351 1.80797334282 -0.0810936558433 2.01393309009 25.9791612443
+  ms H 5 25.946849893 -2.77588906551 3.75442739434 -1.77463107727 29.7225814726 -0.398037457666 3.04599241075 -1.46601607492 26.5018075671
+  ms H 6 28.6085193533 -2.06023026024 4.73450589133 -0.308253194156 32.9520121318 -6.48661920164 4.68678352951 -5.89383717672 34.3943957639
+  ms C 1 150.363398078 -10.1551572591 -0.228392095331 0.262621541636 160.896219614 23.0932964082 7.6058979745 15.6796898709 158.142036855
+  ms C 2 133.676840084 0.262423773157 30.3803502689 3.67357096609 87.087341646 13.766471363 33.4352726046 12.5980254544 108.80723859
+  ms O 1 246.617726076 4.67835886314 23.439961146 -25.5598430959 289.39716395 -21.152670085 18.297484257 -4.25541343242 268.070670505
+  efg_local H 1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+  efg_local H 2 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+  efg_local H 3 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+  efg_local H 4 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+  efg_local H 5 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+  efg_local H 6 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+  efg_local C 1 -0.0250863245422 -0.0201770085446 -0.00412773044863 -0.0201770085446 0.019590013125 0.034603122236 -0.00412773044863 0.034603122236 0.00549631141718
+  efg_local C 2 0.18069118986 0.0616787382743 0.26613664065 0.0616787382743 -0.179575675203 0.11466220516 0.26613664065 0.11466220516 -0.00111551465673
+  efg_local O 1 0.118861288007 0.135560088603 1.49199510969 0.135560088603 0.0010287580134 -0.861525967236 1.49199510969 -0.861525967236 -0.11989004602
+  efg_nonlocal H 1 -0.248884029127 -0.15886792949 -0.510061683836 -0.15886792949 0.31790645627 -0.164617997629 -0.510061683836 -0.164617997629 -0.0690224271437
+  efg_nonlocal H 2 0.413666682454 0.14659469133 -0.101224264464 0.14659469133 -0.557394043688 0.377626548075 -0.101224264464 0.377626548075 0.143727361235
+  efg_nonlocal H 3 -0.240472505532 -0.1201678195 0.512637552144 -0.1201678195 0.352737517928 0.0258286832003 0.512637552144 0.0258286832003 -0.112265012396
+  efg_nonlocal H 4 -0.47263265592 -0.148232439756 0.491190116538 -0.148232439756 0.40383299567 0.0474885223735 0.491190116538 0.0474885223735 0.06879966025
+  efg_nonlocal H 5 0.345536759085 0.227490107486 -0.192663085782 0.227490107486 -0.428940178047 0.468128657615 -0.192663085782 0.468128657615 0.083403418962
+  efg_nonlocal H 6 0.682455309103 0.347422629338 -0.345110329811 0.347422629338 -0.57839260253 1.04274527009 -0.345110329811 1.04274527009 -0.104062706573
+  efg_nonlocal C 1 0.130515539747 -0.00113106162527 -0.0103315568603 -0.00113106162527 -0.0778325541782 -0.186058494954 -0.0103315568603 -0.186058494954 -0.0526829855687
+  efg_nonlocal C 2 -0.10120809182 -0.0606319177341 -0.25184927724 -0.0606319177341 0.10366108656 -0.201110715697 -0.25184927724 -0.201110715697 -0.00245299473989
+  efg_nonlocal O 1 -0.0499340762424 -0.0597999337628 -0.341995493801 -0.0597999337628 0.070460923598 0.0611629807928 -0.341995493801 0.0611629807928 -0.0205268473556
+  efg H 1 0.12793404309 0.0514298737569 0.20226839328 0.0514298737569 -0.133531745662 0.0414560149276 0.20226839328 0.0414560149276 0.00559770257191
+  efg H 2 -0.133979130361 -0.0609040781878 0.0374120243967 -0.0609040781878 0.157638296763 -0.184442244602 0.0374120243967 -0.184442244602 -0.0236591664019
+  efg H 3 0.12986839977 0.0652645621537 -0.201061065166 0.0652645621537 -0.128376570683 -0.0454082281587 -0.201061065166 -0.0454082281587 -0.00149182908676
+  efg H 4 0.125522205339 0.060319384091 -0.183473060621 0.060319384091 -0.129847323513 -0.040585650492 -0.183473060621 -0.040585650492 0.00432511817317
+  efg H 5 -0.126596501712 -0.0582754965986 0.0467662219879 -0.0582754965986 0.15405837804 -0.184288654121 0.0467662219879 -0.184288654121 -0.0274618763279
+  efg H 6 -0.190199778929 -0.0789692888392 0.0920151083512 -0.0789692888392 0.199082123801 -0.306948344129 0.0920151083512 -0.306948344129 -0.00888234487242
+  efg C 1 -0.0173552373 -0.0176045247437 -0.000136955319678 -0.0176045247437 0.0135099098682 0.0274798976768 -0.000136955319678 0.0274798976768 0.00384532743183
+  efg C 2 0.184546017444 0.0651728710368 0.269047132476 0.0651728710368 -0.18101177765 0.104663940666 0.269047132476 0.104663940666 -0.0035342397939
+  efg O 1 0.103201288239 0.138401445413 1.52917490275 0.138401445413 0.023733007643 -0.902715992177 1.52917490275 -0.902715992177 -0.126934295882
+  isc_fc C 1 H 1 35.9946358421 1.08660078313 4.35110864214 1.08660078175 30.2365892665 0.812257453852 4.35110864168 0.812257453841 33.2357617836
+  isc_fc C 1 H 2 31.1380312992 -1.21890555465 0.824294625004 -1.21890555432 37.2471446158 -4.19417641023 0.82429462563 -4.19417640926 33.6716733223
+  isc_fc C 1 H 3 37.3134614796 1.5695753567 -4.23203198436 1.56957535695 31.7651945551 -1.13050653797 -4.23203198415 -1.13050653608 34.3953843096
+  isc_fc C 1 H 4 1.171394881 -0.00245959281176 0.0888907042389 -0.00245959297273 1.4655854168 0.1064401538 0.0888907048839 0.106440153617 1.2444823826
+  isc_fc C 1 H 5 0.480278947603 0.00779303492979 -0.0370551454302 0.00779303431011 0.372884818496 0.142437254584 -0.0370551459683 0.142437254725 0.589135204716
+  isc_fc C 1 H 6 0.263119906174 0.00342470624062 -0.0207661093985 0.00342470637378 0.33742556529 0.0544173442504 -0.0207661083489 0.0544173453321 0.256170911424
+  isc_fc C 1 C 1 -2802.07279605 -0.191050131725 -0.152689735333 -0.191050131709 -2801.10464395 0.728294531712 -0.152689742695 0.728294528496 -2801.44000714
+  isc_fc C 1 C 2 31.8521200277 -1.73214565844 -1.45770280596 -1.73214565845 42.6480074009 9.04909872335 -1.45770280301 9.04909872098 39.1202320354
+  isc_fc C 1 O 1 2.81101504079 -0.0406937892024 0.356042705931 -0.0406938003965 2.09289123888 -0.0442360147 0.356042706141 -0.0442360168606 1.6706317224
+  isc_fc C 2 H 1 1.14414565227 -0.173500290471 -0.166894404479 -0.17350029037 1.20586181655 -0.0469014051319 -0.166894404049 -0.046901405484 0.99485526508
+  isc_fc C 2 H 2 -0.488019233922 0.12451758949 -0.0119954139149 0.124517589368 -0.483092341025 0.170094957926 -0.0119954137686 0.170094958286 -0.39073770577
+  isc_fc C 2 H 3 -0.765860440993 0.048712148947 0.12378979193 0.0487121484793 -0.509352319826 0.0759724695125 0.123789792317 0.0759724700755 -0.518874555715
+  isc_fc C 2 H 4 40.0379264054 1.553077095 -4.84993950481 1.55307709563 34.8065771989 -1.3555725686 -4.84993950378 -1.35557256943 38.4908234851
+  isc_fc C 2 H 5 34.9351080721 -1.05253139779 0.61218469604 -1.05253139791 42.2757584933 -4.60210322886 0.612184696098 -4.60210322888 37.660158525
+  isc_fc C 2 H 6 0.216361013817 0.0878406280712 0.224067616248 0.087840628522 -0.180013124411 0.13394126665 0.224067616503 0.13394126723 0.0283503474047
+  isc_fc C 2 C 1 33.0988763926 -4.00479724423 -2.88426386109 -4.0047972431 42.8683144345 8.13181995887 -2.88426386415 8.13181996122 37.6928670983
+  isc_fc C 2 C 2 -2836.37598024 0.421303044923 1.97222480333 0.421303041951 -2838.74178312 1.08252819987 1.97222480915 1.08252819921 -2837.65686816
+  isc_fc C 2 O 1 -43.4631275515 -2.04626259138 3.64667833856 -2.04626259518 -48.2972063886 -1.11218080624 3.6466783468 -1.11218080326 -44.1432517463
+  isc_fc H 1 H 1 -80.4096038787 0.149883072227 0.611882525888 0.149883072227 -81.2026660922 0.118043734733 0.611882525762 0.118043734733 -80.8027508182
+  isc_fc H 1 H 2 -0.418303238482 0.137900147953 0.183196353353 0.137900147953 -0.581477432275 0.0435438482087 0.183196353356 0.0435438482087 -0.578994457654
+  isc_fc H 1 H 3 -0.397504641289 0.0455001721399 0.180618168528 0.0455001721399 -0.647001117992 0.0199822757169 0.180618168543 0.0199822757169 -0.302003339512
+  isc_fc H 1 H 4 0.084047515237 0.0312449952927 0.0426071191305 0.0312449952927 0.100455890346 0.0165292920602 0.0426071191739 0.0165292920602 0.0532479494699
+  isc_fc H 1 H 5 0.127091022129 0.00487819149814 0.0229593387828 0.00487819149814 0.0820570806384 0.0180925271879 0.0229593385842 0.0180925271879 0.184008397438
+  isc_fc H 1 H 6 -0.0310705116171 0.00753702820518 0.0249028119296 0.00753702820518 -0.010987989109 0.0209945403493 0.0249028117287 0.0209945403493 -0.0328719933904
+  isc_fc H 1 C 1 29.1554766966 -1.65738145349 -6.30546124516 -1.65738145349 37.3052973069 -1.25168052919 -6.30546124495 -1.25168052919 32.859953062
+  isc_fc H 1 C 2 1.734529092 -0.263244735784 0.220776022455 -0.263244735784 0.827600940808 -0.183475111672 0.220776021931 -0.183475111672 0.80909698424
+  isc_fc H 1 O 1 3.07272640793 -0.0223030691327 -0.0749119025458 -0.0223030691327 3.09892619176 -0.0734018542939 -0.0749119005415 -0.0734018542939 2.95859229252
+  isc_fc H 2 H 1 -0.66231601841 0.0369393704404 0.0262127745375 0.0369393704404 -0.282206881192 -0.154133183044 0.0262127745375 -0.154133183044 -0.633477997403
+  isc_fc H 2 H 2 -81.2821474664 -0.181179389648 0.0772948566004 -0.181179389648 -80.3446467464 -0.575462031071 0.0772948566004 -0.575462031071 -81.0551624919
+  isc_fc H 2 H 3 -0.414025108949 -0.140866775063 0.024200882331 -0.140866775063 -0.221785073806 -0.16496052298 0.024200882331 -0.16496052298 -0.478012773656
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+  isc H 4 H 6 0.180019337653 0.00754867698386 0.0611157715288 0.0642308243757 0.190250635206 -0.0383037405642 -0.000200151014689 -0.0837776487628 0.155975285186
+  isc H 4 C 1 1.46703059168 0.398593102101 0.125866170133 0.399878742422 1.47626790187 -0.200621149363 0.0624973943779 -0.228422178524 0.839943837455
+  isc H 4 C 2 34.8313806819 -0.615170286728 3.09624623454 -0.626424696804 39.9596538788 0.266388598222 2.90803201855 0.206584738846 39.2911684277
+  isc H 4 O 1 1.3756918616 0.0953832727605 -1.90202701243 -0.0590283324024 0.750814082369 -0.955568315841 -1.56491189909 -0.519120730893 1.60822403405
+  isc H 5 H 1 0.101750958421 -0.0457028114389 0.0167716714245 -0.0345635554182 0.134759310804 0.0371667504802 0.0237300616941 0.0265427112988 0.155033102305
+  isc H 5 H 2 0.774483503752 -0.0575480329385 -0.00683176219737 -0.0478506231201 1.02823780851 0.0723612860281 -0.0145408212831 0.0818549376702 0.826258285868
+  isc H 5 H 3 0.254179632739 0.0141617902454 -0.0196856331776 -0.00914104876672 0.341651366046 0.0259304982645 -0.0257433601749 0.00788129933172 0.33601231799
+  isc H 5 H 4 -0.212438267573 -0.196279247917 -0.286421161011 -0.234449145778 -0.273830677095 -0.362686393762 -0.241180503396 -0.357953310222 -0.528120584505
+  isc H 5 H 5 -7.97806815757 -4.49879685242 -5.2169180624 -4.3617836933 11.7533032524 -5.08193925503 -5.20045957363 -5.22444129025 5.36156356127
+  isc H 5 H 6 1.17984880096 -0.0261536661101 0.175061993876 0.0212188554153 1.00554925543 -0.0111366663549 0.143064084541 -0.0369574417967 1.12107905699
+  isc H 5 C 1 0.334363590358 0.0564929377599 0.0322579251143 0.0110423944319 0.00821544911402 -0.341553740772 0.0489789801213 -0.335245007716 0.948930180383
+  isc H 5 C 2 40.40334991 1.7447934796 -0.737164952269 1.60622694843 36.2347013114 2.737968833 -0.670510516191 2.87622924725 38.9327436648
+  isc H 5 O 1 7.05032760413 0.507769403213 -0.828210169009 0.782834524585 9.13176686547 0.135373787916 -0.912700759626 -0.215466033663 7.059156412
+  isc H 6 H 1 -0.14312060858 0.00754088025044 0.047738514881 -8.28454026369e-05 -0.057168555792 0.00328657266518 0.052896359173 0.0171831924333 0.0234138715999
+  isc H 6 H 2 -0.0269614765625 -0.00282460743916 0.00120461777299 -0.0338661468316 0.0421468681056 -0.0389409975216 -0.00271362673178 -0.0278373672552 -0.00428767630498
+  isc H 6 H 3 -0.0853489481656 0.010497348151 0.0383212204882 0.000568036729305 -0.0583936875691 0.0404363232804 0.0132757205897 0.072250171327 -0.023601509733
+  isc H 6 H 4 0.201311356646 0.0731058633305 -0.000950849712595 0.0327161567842 0.176467136988 -0.0835176876921 0.052756283177 -0.041629032184 0.151977611665
+  isc H 6 H 5 1.16962978918 0.0260979473149 0.14615218636 -0.00527527324828 1.02298631666 -0.0320250689503 0.166208347926 -0.0108693233221 1.10582788762
+  isc H 6 H 6 -18.7687713446 -3.67555273866 0.14451118412 -3.83817618203 6.24054408214 -2.60913691332 0.147429719909 -2.54657374015 13.8761638472
+  isc H 6 C 1 0.153531855681 -0.0493901019368 -0.256331574004 -0.0725622458316 0.506949534512 -0.444292553303 -0.1368169793 -0.358030218284 0.143969816034
+  isc H 6 C 2 -0.321656925841 0.749219957524 -0.645250780279 0.478175161648 1.25923203052 -0.228185709608 -0.517719173418 -0.0817056029894 -0.435551184552
+  isc H 6 O 1 41.5298155885 3.87053767991 2.40197075905 4.67737612025 36.5746032841 3.74944514163 1.85634117553 3.13531309597 35.992778484
+  isc O 1 H 1 2.3814248719 0.595053861624 0.716430978947 0.701021677467 3.24756470426 1.22690670403 0.762156767053 1.14304989914 3.11625214566
+  isc O 1 H 2 1.11581247064 0.0256357687188 0.0348516607744 -0.0170075572746 1.09915524615 -0.189145710671 0.122751713086 -0.0785891076516 0.883989966241
+  isc O 1 H 3 0.468501790422 -0.00213745228057 0.205446957902 0.111112452847 0.550356552054 -0.122894936675 -0.0622048938207 -0.0774607238982 0.22598974211
+  isc O 1 H 4 1.1790644819 -0.118268986872 -1.79901520629 -0.0411371680149 1.00697559969 -0.665094827746 -1.85895459625 -0.931514215033 1.77889432978
+  isc O 1 H 5 6.83529084996 1.16859534664 -1.31953936171 0.962403076145 9.59009452892 -0.120641069566 -1.28598179774 0.16897809553 6.76480531876
+  isc O 1 H 6 43.2094556559 5.56276147619 1.51735336201 5.49897369013 36.4008010217 5.09293286667 1.68008117155 5.08264113455 36.1863087744
+  isc O 1 C 1 -5.03359646533 -3.74418912421 -2.43422419175 -3.58830421782 4.11915008984 8.2735601603 -4.28015854016 8.28129073691 2.76448022907
+  isc O 1 C 2 -21.6358972308 7.5812507502 25.2542332838 9.56566888858 -52.3552660487 6.88191840075 24.0727075218 5.53536215469 -40.2888897851
+  isc O 1 O 1 -12954.4649666 59.5242259199 -49.3184606393 59.5174759308 -12913.1706944 22.3404222136 -49.6095076843 22.2358144557 -13018.8655741
+[/magres]