Add xyz files to be used in future tests (#164)

tools/generate-unit-test-expect/IRC/IRC06/IRC06-08.xyz

+17
+ comment:c
+C 0.7781470 1.6859930 0.1684660
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+C 1.9369750 -0.2960050 -0.6395060
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+H 0.8336310 -0.8155190 1.1582230
+H 0.6828900 1.3321900 1.1991889
+H 2.4244690 1.6582839 -1.2926730
+H 0.7938870 2.7780571 0.1524100
+H -1.5195121 1.6598010 0.0683530
+C -1.7035950 -0.9059250 0.5526970
+N -2.2412341 -1.3899410 1.4602460

tools/generate-unit-test-expect/IRC/IRC06/IRC06-09.xyz

+17
+ comment:c
+C 0.7607430 1.6813110 0.1618150
+C -0.7601230 1.1507390 -0.5380190
+C -0.8869960 -0.3439170 -0.4974940
+C 0.9966810 -1.0851361 0.1162870
+C 1.9370240 -0.2932670 -0.6412990
+C 1.8505940 1.0527960 -0.5942620
+H 1.0022650 -2.1635749 -0.0397780
+H 2.5741730 -0.7795310 -1.3772891
+H -1.0062190 -0.8532480 -1.4519290
+H -0.7871450 1.5401700 -1.5580350
+H 0.8436740 -0.8204010 1.1615649
+H 0.6867010 1.3370700 1.1985590
+H 2.4345889 1.6607080 -1.2823510
+H 0.7855630 2.7737851 0.1479860
+H -1.5221220 1.6535810 0.0635440
+C -1.7023650 -0.9063900 0.5531630
+N -2.2421780 -1.3894240 1.4596790

tools/generate-unit-test-expect/IRC/IRC06/IRC06-10.xyz

+17
+ comment:c
+C 0.7445890 1.6770480 0.1553970
+C -0.7441180 1.1553870 -0.5302500
+C -0.8662250 -0.3514700 -0.4901520
+C 0.9761330 -1.0789120 0.1103750
+C 1.9366280 -0.2909150 -0.6429710
+C 1.8498770 1.0513310 -0.5964890
+H 0.9863110 -2.1578231 -0.0457790
+H 2.5858750 -0.7817750 -1.3651210
+H -1.0101370 -0.8472040 -1.4494810
+H -0.7823940 1.5366480 -1.5537519
+H 0.8521640 -0.8252070 1.1633600
+H 0.6893030 1.3417190 1.1971540
+H 2.4448850 1.6635020 -1.2711580
+H 0.7767180 2.7697949 0.1429520
+H -1.5232110 1.6472610 0.0595690
+C -1.7007650 -0.9068720 0.5537680
+N -2.2432370 -1.3888440 1.4590040

tools/generate-unit-test-expect/IRC/IRC06/IRC06-11.xyz

+17
+ comment:c
+C 0.7299020 1.6733140 0.1493210
+C -0.7292020 1.1590030 -0.5229000
+C -0.8445740 -0.3590560 -0.4823510
+C 0.9547270 -1.0722340 0.1038280
+C 1.9357040 -0.2889020 -0.6445090
+C 1.8488590 1.0502630 -0.5986340
+H 0.9690830 -2.1515951 -0.0525930
+H 2.5975809 -0.7844090 -1.3517740
+H -1.0108180 -0.8416890 -1.4458700
+H -0.7764860 1.5326580 -1.5494360
+H 0.8589010 -0.8299010 1.1635900
+H 0.6908930 1.3461469 1.1951950
+H 2.4552979 1.6665820 -1.2591350
+H 0.7675380 2.7662320 0.1373950
+H -1.5230100 1.6408020 0.0564690
+C -1.6987129 -0.9073880 0.5545150
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tools/generate-unit-test-expect/IRC/IRC06/IRC06-12.xyz

+17
+ comment:c
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+C -0.8221470 -0.3666770 -0.4740890
+C 0.9325170 -1.0650970 0.0966520
+C 1.9341680 -0.2871720 -0.6459070
+C 1.8476011 1.0495460 -0.6006810
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+H -1.0081429 -0.8369480 -1.4411711
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+H 0.8637480 -0.8345090 1.1623009
+H 0.6917380 1.3504400 1.1929170
+H 2.4658010 1.6698370 -1.2463380
+H 0.7582740 2.7632320 0.1314240
+H -1.5218230 1.6341200 0.0542170
+C -1.6961230 -0.9079600 0.5554090
+N -2.2457359 -1.3874240 1.4572250

tools/generate-unit-test-expect/IRC/IRC06/IRC06-13.xyz

+17
+ comment:c
+C 0.7056480 1.6678460 0.1385620
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+C 0.9096170 -1.0575330 0.0888950
+C 1.9319299 -0.2856680 -0.6471660
+C 1.8461840 1.0491390 -0.6026140
+H 0.9307840 -2.1376600 -0.0688490
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+H 0.6921570 1.3547300 1.1905400
+H 2.4764140 1.6731340 -1.2328250
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+N -2.2471919 -1.3865460 1.4560630

tools/generate-unit-test-expect/IRC/IRC06/IRC06-14.xyz

+17
+ comment:c
+C 0.6962360 1.6662951 0.1339860
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+C 1.9288940 -0.2843360 -0.6483020
+C 1.8446870 1.0490071 -0.6044100
+H 0.9098700 -2.1300070 -0.0783400
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+H -0.9931230 -0.8305520 -1.4289941
+H -0.7560870 1.5166620 -1.5378640
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+H 0.6924790 1.3592060 1.1882420
+H 2.4872129 1.6763300 -1.2186220
+H 0.7404950 2.7593660 0.1186170
+H -1.5178260 1.6195470 0.0519120
+C -1.6889880 -0.9094190 0.5576620
+N -2.2488000 -1.3855240 1.4546750

tools/generate-unit-test-expect/IRC/IRC06/IRC06-15.xyz

+17
+ comment:c
+C 0.6885720 1.6656210 0.1299330
+C -0.6824050 1.1618980 -0.4990700
+C -0.7521160 -0.3895140 -0.4470250
+C 0.8624600 -1.0414460 0.0719920
+C 1.9249480 -0.2831260 -0.6493390
+C 1.8431890 1.0491270 -0.6060460
+H 0.8879410 -2.1219771 -0.0887670
+H 2.6388321 -0.7988800 -1.2878200
+H -0.9813900 -0.8290730 -1.4218230
+H -0.7496100 1.5095429 -1.5347511
+H 0.8665240 -0.8478870 1.1503910
+H 0.6930140 1.3641260 1.1861490
+H 2.4983530 1.6792780 -1.2036930
+H 0.7323330 2.7586710 0.1118230
+H -1.5155890 1.6113050 0.0516230
+C -1.6842350 -0.9104030 0.5590540
+N -2.2505791 -1.3843271 1.4530129

tools/generate-unit-test-expect/IRC/IRC06/IRC06-16.xyz

+17
+ comment:c
+C 0.6825020 1.6658740 0.1263180
+C -0.6736770 1.1596470 -0.4944190
+C -0.7287380 -0.3969420 -0.4375300
+C 0.8386630 -1.0331490 0.0630710
+C 1.9199400 -0.2819830 -0.6503140
+C 1.8417571 1.0494910 -0.6074910
+H 0.8651090 -2.1136529 -0.1002000
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+H -0.9674690 -0.8287010 -1.4141420
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+H 0.6940400 1.3698380 1.1843270
+H 2.5101061 1.6818210 -1.1878740
+H 0.7247090 2.7588811 0.1046120
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+C -1.6784900 -0.9116500 0.5606730
+N -2.2525721 -1.3829041 1.4510080

tools/generate-unit-test-expect/IRC/IRC06/IRC06-17.xyz

+17
+ comment:c
+C 0.6778490 1.6671571 0.1230040
+C -0.6657240 1.1561500 -0.4900470
+C -0.7059250 -0.4041060 -0.4279690
+C 0.8151190 -1.0249300 0.0540000
+C 1.9136260 -0.2808450 -0.6512840
+C 1.8404440 1.0501120 -0.6086940
+H 0.8414880 -2.1051660 -0.1128180
+H 2.6526070 -0.8086370 -1.2498460
+H -0.9519580 -0.8293080 -1.4060971
+H -0.7382420 1.4915920 -1.5294840
+H 0.8595920 -0.8572730 1.1374370
+H 0.6958310 1.3768950 1.1828030
+H 2.5229139 1.6837699 -1.1707780
+H 0.7174880 2.7600911 0.0966050
+H -1.5114090 1.5918460 0.0522550
+C -1.6714830 -0.9132700 0.5626070
+N -2.2548621 -1.3811750 1.4485390

tools/generate-unit-test-expect/IRC/IRC06/IRC06-18.xyz

+17
+ comment:c
+C 0.6744730 1.6697160 0.1197800
+C -0.6582360 1.1512470 -0.4857090
+C -0.6842710 -0.4108040 -0.4184860
+C 0.7923270 -1.0171620 0.0449200
+C 1.9055970 -0.2796310 -0.6523350
+C 1.8393019 1.0510370 -0.6095500
+H 0.8173060 -2.0967829 -0.1269980
+H 2.6569960 -0.8142370 -1.2287720
+H -0.9356830 -0.8306910 -1.3978360
+H -0.7333420 1.4801410 -1.5270300
+H 0.8541600 -0.8630370 1.1300960
+H 0.6987230 1.3863240 1.1815890
+H 2.5375080 1.6848220 -1.1516620
+H 0.7103570 2.7625239 0.0869800
+H -1.5094579 1.5801049 0.0531060
+C -1.6627450 -0.9154520 0.5650380
+N -2.2576330 -1.3789940 1.4453930

tools/generate-unit-test-expect/IRC/IRC06/IRC06-19.xyz

+17
+ comment:c
+C 0.6723350 1.6741350 0.1162970
+C -0.6509060 1.1446490 -0.4810250
+C -0.6649640 -0.4166980 -0.4093500
+C 0.7713640 -1.0106961 0.0360390
+C 1.8952210 -0.2782030 -0.6536200
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+H 0.7934430 -2.0891731 -0.1434450
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+H -0.9202730 -0.8325140 -1.3895690
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+H 0.8481990 -0.8708180 1.1225930
+H 0.7032260 1.4003240 1.1807250
+H 2.5550370 1.6843780 -1.1292911
+H 0.7027480 2.7666969 0.0738780
+H -1.5073900 1.5667460 0.0544540
+C -1.6514800 -0.9185350 0.5683550
+N -2.2613060 -1.3760970 1.4411800

tools/generate-unit-test-expect/IRC/IRC06/IRC06-20.xyz

+17
+ comment:c
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+C -0.6437810 1.1363670 -0.4754400
+C -0.6504310 -0.4214530 -0.4011890
+C 0.7548450 -1.0076450 0.0276890
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+H 0.8436350 -0.8828110 1.1154079
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+N -2.2669179 -1.3721310 1.4353970

tools/generate-unit-test-expect/IRC/IRC06/IRC06-21.xyz

+17
+ comment:c
+C 0.6720730 1.6932670 0.1056900
+C -0.6381590 1.1283530 -0.4686360
+C -0.6426590 -0.4258050 -0.3944650
+C 0.7466840 -1.0110050 0.0194760
+C 1.8702430 -0.2739250 -0.6579590
+C 1.8389320 1.0565391 -0.6046160
+H 0.7638070 -2.0848219 -0.1860870
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+H -0.9096760 -0.8353400 -1.3742690
+H -0.7245540 1.4356090 -1.5154490
+H 0.8443310 -0.9014850 1.1082330
+H 0.7175860 1.4611210 1.1799520
+H 2.5987020 1.6760360 -1.0751650
+H 0.6849860 2.7836640 0.0199660
+H -1.5019950 1.5407560 0.0619470
+C -1.6215690 -0.9288390 0.5809120
+N -2.2764659 -1.3673590 1.4286560

tools/generate-unit-test-expect/IRC/IRC06/IRC06-22.xyz

+17
+ comment:c
+C 0.6727600 1.7065700 0.0975450
+C -0.6354740 1.1226450 -0.4610880
+C -0.6386060 -0.4308430 -0.3874380
+C 0.7471340 -1.0193820 0.0095260
+C 1.8657759 -0.2710090 -0.6607360
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+H -0.7306120 1.4244670 -1.5087230
+H 0.8525980 -0.9272800 1.0992399
+H 0.7235020 1.5064220 1.1780500
+H 2.6154881 1.6725990 -1.0540160
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+N -2.2911470 -1.3629529 1.4232600

tools/generate-unit-test-expect/IRC/IRC06/IRC06-23.xyz

+17
+ comment:c
+C 0.6730850 1.7176310 0.0885590
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+C -0.6352620 -0.4359660 -0.3788880
+C 0.7523370 -1.0285430 -0.0017070
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+H 2.6274109 1.6730750 -1.0394059
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+N -2.3090329 -1.3586960 1.4191900

tools/generate-unit-test-expect/IRC/IRC06/IRC06-24.xyz

+17
+ comment:c
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+C -0.6315280 -0.4412670 -0.3695140
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+C 1.8731620 -0.2632230 -0.6640630
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+H 0.7793060 -2.0971220 -0.2817690
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+H -0.9299660 -0.8392030 -1.3454350
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+H 0.8815110 -0.9919860 1.0782620
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tools/generate-unit-test-expect/IRC/IRC06/IRC06-25.xyz

+17
+ comment:c
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tools/generate-unit-test-expect/IRC/IRC06/IRC06-26.xyz

+17
+ comment:c
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tools/generate-unit-test-expect/IRC/IRC06/IRC06-27.xyz

+17
+ comment:c
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