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

tools/generate-unit-test-expect/IRC/IRC03/IRC03-74.xyz

+18
+ comment:c
+C -0.9926420 0.6593010 -1.1266770
+C -1.1808220 0.6884530 2.1189799
+C 0.0670320 0.7045050 2.5722251
+C 1.8913870 0.6164290 -0.2033520
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+C -0.1989680 -0.4205210 -1.1313210
+H -1.9974610 0.6241790 -1.5398430
+H -1.7807450 1.5940731 2.0590839
+H 0.5458750 1.6228570 2.9055130
+H 2.8984740 0.4991900 0.1862180
+H 1.6361560 -1.4286720 -0.5376630
+H 0.6661680 -0.2008650 2.6232259
+H -1.6528580 -0.2284190 1.7768000
+H 1.4961110 1.6280910 -0.2426120
+H -0.6740440 1.5915390 -0.6762230
+N -0.6384290 -1.6841400 -1.5626841
+H -1.5112890 -1.6535240 -2.0739989
+H 0.0568370 -2.2028260 -2.0847960

tools/generate-unit-test-expect/IRC/IRC03/IRC03-75.xyz

+18
+ comment:c
+C -0.9919000 0.6570860 -1.1304981
+C -1.1834520 0.6921630 2.1334801
+C 0.0638440 0.7105490 2.5882001
+C 1.8949560 0.6151230 -0.2179290
+C 1.1821570 -0.4421980 -0.6014160
+C -0.1984440 -0.4229000 -1.1355450
+H -1.9930540 0.6251970 -1.5527480
+H -1.7925839 1.5927820 2.0941119
+H 0.5327650 1.6257480 2.9434559
+H 2.8974230 0.4983390 0.1834960
+H 1.6221560 -1.4355540 -0.5056430
+H 0.6722450 -0.1895780 2.6186039
+H -1.6455690 -0.2212650 1.7692480
+H 1.5097760 1.6291029 -0.2873060
+H -0.6774270 1.5851361 -0.6685080
+N -0.6346300 -1.6846440 -1.5754890
+H -1.5058590 -1.6524210 -2.0895030
+H 0.0631950 -2.1995239 -2.0980060

tools/generate-unit-test-expect/IRC/IRC03/IRC03-76.xyz

+18
+ comment:c
+C -0.9915070 0.6547760 -1.1330040
+C -1.1858470 0.6956030 2.1471369
+C 0.0611010 0.7167850 2.6027019
+C 1.8984990 0.6135070 -0.2327960
+C 1.1780400 -0.4465310 -0.5937510
+C -0.1981680 -0.4253050 -1.1389600
+H -1.9886450 0.6265960 -1.5649470
+H -1.8044250 1.5904560 2.1282301
+H 0.5200830 1.6284860 2.9792290
+H 2.8961730 0.4979200 0.1807280
+H 1.6067710 -1.4418300 -0.4709040
+H 0.6788430 -0.1774170 2.6130950
+H -1.6381429 -0.2140620 1.7617700
+H 1.5237260 1.6288110 -0.3334950
+H -0.6814250 1.5780900 -0.6585960
+N -0.6303810 -1.6847570 -1.5890640
+H -1.4994950 -1.6505890 -2.1065421
+H 0.0706080 -2.1951571 -2.1117859

tools/generate-unit-test-expect/IRC/IRC03/IRC03-77.xyz

+18
+ comment:c
+C -0.9914370 0.6523950 -1.1345110
+C -1.1881610 0.6988170 2.1603019
+C 0.0585170 0.7231730 2.6164269
+C 1.9022371 0.6114360 -0.2480620
+C 1.1734290 -0.4507380 -0.5851560
+C -0.1980570 -0.4276670 -1.1418890
+H -1.9843870 0.6282000 -1.5762820
+H -1.8154171 1.5878220 2.1591320
+H 0.5084750 1.6316741 3.0110741
+H 2.8949440 0.4975220 0.1777100
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+H -1.6315930 -0.2074040 1.7569510
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+H -1.4923691 -1.6482080 -2.1246779
+H 0.0788530 -2.1900330 -2.1258180

tools/generate-unit-test-expect/IRC/IRC03/IRC03-78.xyz

+18
+ comment:c
+C -0.9916700 0.6499840 -1.1352770
+C -1.1904070 0.7018360 2.1731360
+C 0.0560570 0.7297640 2.6296170
+C 1.9061520 0.6087670 -0.2635700
+C 1.1684290 -0.4547800 -0.5760120
+C -0.1981030 -0.4299530 -1.1444640
+H -1.9803470 0.6299300 -1.5867980
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+H 0.6904030 -0.1525370 2.6078980
+H -1.6256680 -0.2013650 1.7544020
+H 1.5543460 1.6236830 -0.4300660
+H -0.6908490 1.5627890 -0.6350350
+N -0.6207920 -1.6839670 -1.6176260
+H -1.4846129 -1.6453800 -2.1436131
+H 0.0877840 -2.1842699 -2.1399400

tools/generate-unit-test-expect/IRC/IRC03/IRC03-79.xyz

+18
+ comment:c
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+C 1.1630599 -0.4586360 -0.5663980
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+H -1.4763280 -1.6421630 -2.1631341
+H 0.0972640 -2.1780069 -2.1540160

tools/generate-unit-test-expect/IRC/IRC03/IRC03-80.xyz

+18
+ comment:c
+C -0.9928540 0.6451970 -1.1353780
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+C 1.9141470 0.6014740 -0.2942960
+C 1.1574470 -0.4622990 -0.5565470
+C -0.1985390 -0.4342060 -1.1489990
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+H 0.7019460 -0.1258600 2.6051240
+H -1.6143060 -0.1905650 1.7524120
+H 1.5871460 1.6114430 -0.5282530
+H -0.7017960 1.5466130 -0.6091770
+N -0.6100950 -1.6819741 -1.6471260
+H -1.4676040 -1.6386160 -2.1829951
+H 0.1071820 -2.1713469 -2.1679349

tools/generate-unit-test-expect/IRC/IRC03/IRC03-81.xyz

+18
+ comment:c
+C -0.9937460 0.6428020 -1.1348950
+C -1.1968590 0.7096780 2.2103131
+C 0.0495760 0.7510710 2.6657381
+C 1.9184180 0.5967680 -0.3097110
+C 1.1517140 -0.4657740 -0.5466980
+C -0.1988640 -0.4361850 -1.1510510
+H -1.9695870 0.6354290 -1.6141820
+H -1.8554410 1.5740150 2.2646749
+H 0.4677770 1.6495930 3.1142671
+H 2.8910029 0.4938250 0.1629530
+H 1.5155180 -1.4585730 -0.2792540
+H 0.7075490 -0.1118810 2.6042681
+H -1.6091300 -0.1855900 1.7529910
+H 1.6040680 1.6024690 -0.5771990
+H -0.7076400 1.5383630 -0.5960370
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+H -1.4585520 -1.6348391 -2.2029400
+H 0.1174280 -2.1643860 -2.1816030

tools/generate-unit-test-expect/IRC/IRC03/IRC03-82.xyz

+18
+ comment:c
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+C -1.1990190 0.7120310 2.2225101
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+C 1.9225990 0.5914780 -0.3250150
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+H -1.9665040 0.6371940 -1.6218460
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+H 0.7139320 -0.0964070 2.6021199
+H -1.6028510 -0.1802430 1.7519230
+H 1.6203020 1.5917550 -0.6249480
+H -0.7133820 1.5300690 -0.5831590
+N -0.5985890 -1.6791110 -1.6766100
+H -1.4491860 -1.6309071 -2.2229860
+H 0.1279670 -2.1572480 -2.1949620

tools/generate-unit-test-expect/IRC/IRC03/IRC03-83.xyz

+18
+ comment:c
+C -0.9958660 0.6377960 -1.1333770
+C -1.2010720 0.7141950 2.2347360
+C 0.0453660 0.7674540 2.6888900
+C 1.9265029 0.5857090 -0.3398580
+C 1.1403550 -0.4723480 -0.5281480
+C -0.1997060 -0.4402070 -1.1550010
+H -1.9637270 0.6387360 -1.6288590
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+H 0.7220430 -0.0781710 2.5967009
+H -1.5948350 -0.1738130 1.7477760
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+H -0.7189230 1.5218509 -0.5710670
+N -0.5926620 -1.6775930 -1.6912060
+H -1.4396200 -1.6269900 -2.2429900
+H 0.1386580 -2.1501541 -2.2079370

tools/generate-unit-test-expect/IRC/IRC03/IRC03-84.xyz

+18
+ comment:c
+C -0.9970820 0.6350770 -1.1329250
+C -1.2030880 0.7161530 2.2473791
+C 0.0432830 0.7770250 2.7007771
+C 1.9302040 0.5794690 -0.3540340
+C 1.1350790 -0.4755350 -0.5203650
+C -0.2001740 -0.4423240 -1.1572790
+H -1.9613620 0.6398060 -1.6354210
+H -1.8919710 1.5516890 2.3526750
+H 0.4311180 1.6638910 3.1971731
+H 2.8903790 0.4888750 0.1459890
+H 1.4606791 -1.4572170 -0.1740830
+H 0.7318230 -0.0565410 2.5887101
+H -1.5849930 -0.1662580 1.7411430
+H 1.6493109 1.5669349 -0.7118930
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+N -0.5867730 -1.6762069 -1.7055380
+H -1.4301080 -1.6233360 -2.2626269
+H 0.1492350 -2.1433749 -2.2204781

tools/generate-unit-test-expect/IRC/IRC04/IRC04-01.xyz

+18
+ comment:c
+C 0.4792730 1.4550250 0.5840860
+C -1.5717080 0.6566890 -0.1091810
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+H 0.1802720 1.0140450 1.5288150
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+N 0.4527370 2.8502989 0.5920580
+H 0.5667080 3.2682030 -0.3226630
+H -0.3488770 3.2452071 1.0643380

tools/generate-unit-test-expect/IRC/IRC04/IRC04-02.xyz

+18
+ comment:c
+C 0.3831840 0.9929110 0.4665280
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+H 0.1030150 -1.5533630 1.3574170
+H 0.1129860 0.5578870 1.4230390
+H 1.7503750 0.8244900 -1.1647381
+N 0.3737090 2.3915060 0.4774040
+H 0.4823840 2.8067541 -0.4394040
+H -0.4271080 2.7895410 0.9490630

tools/generate-unit-test-expect/IRC/IRC04/IRC04-03.xyz

+18
+ comment:c
+C 0.3659930 0.9886660 0.4634480
+C -1.6170141 0.2120340 -0.2130270
+C -1.5755060 -1.1965370 -0.2727210
+C 0.2888950 -1.8620760 0.3325320
+C 1.1795310 -1.1107260 -0.4512650
+C 1.2098171 0.2698090 -0.3964340
+H -2.1489370 0.6864120 0.6098600
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+H 0.2762260 -2.9433169 0.2018330
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+H 0.1152620 -1.5578700 1.3628989
+H 0.1260770 0.5596510 1.4313689
+H 1.7575090 0.8245190 -1.1586270
+N 0.3740440 2.3907199 0.4771720
+H 0.4771420 2.8033531 -0.4417400
+H -0.4260610 2.7917061 0.9481990

tools/generate-unit-test-expect/IRC/IRC04/IRC04-04.xyz

+18
+ comment:c
+C 0.3485080 0.9843800 0.4603380
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+C -1.5560200 -1.2045350 -0.2667000
+C 0.2687680 -1.8563991 0.3279880
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+N 0.3744400 2.3900080 0.4769470
+H 0.4716380 2.8000879 -0.4440510
+H -0.4248740 2.7939341 0.9474930

tools/generate-unit-test-expect/IRC/IRC04/IRC04-05.xyz

+18
+ comment:c
+C 0.3307090 0.9799830 0.4571050
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+C 0.2488110 -1.8508470 0.3234740
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+N 0.3748210 2.3892930 0.4766970
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+H -0.4235900 2.7962780 0.9468690

tools/generate-unit-test-expect/IRC/IRC04/IRC04-06.xyz

+18
+ comment:c
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tools/generate-unit-test-expect/IRC/IRC04/IRC04-07.xyz

+18
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tools/generate-unit-test-expect/IRC/IRC04/IRC04-08.xyz

+18
+ comment:c
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+N 0.3752360 2.3865099 0.4755430
+H 0.4473970 2.7873330 -0.4532830
+H -0.4190930 2.8043311 0.9455900

tools/generate-unit-test-expect/IRC/IRC04/IRC04-09.xyz

+18
+ comment:c
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+H -2.1924090 0.6628120 0.5760170
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