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

tools/generate-unit-test-expect/IRC/DA1/DA-39.xyz

+16
+ comment:c
+C -1.2151420 0.4525790 -1.2213150
+C -1.2162130 0.0529960 1.6988720
+C 0.0531990 0.0467650 2.0885310
+C 1.6928149 0.4444110 -0.3268150
+C 1.0714180 -0.5339400 -0.9898670
+C -0.3331820 -0.5297330 -1.4217790
+H -2.2453849 0.3608910 -1.5541060
+H -1.8123960 0.9630690 1.6960700
+H 0.5563530 0.9511390 2.4239390
+H 2.7315910 0.3475610 -0.0233210
+H 1.6305500 -1.4410810 -1.2169430
+H -0.6731660 -1.4339650 -1.9255950
+H 0.6448350 -0.8641180 2.0954771
+H -1.7182260 -0.8523580 1.3702010
+H 1.1998140 1.3799390 -0.0777150
+H -0.9437810 1.3857480 -0.7355980

tools/generate-unit-test-expect/IRC/DA1/DA-40.xyz

+16
+ comment:c
+C -1.2128720 0.4531740 -1.2354230
+C -1.2227620 0.0527880 1.7202150
+C 0.0465740 0.0462040 2.1099410
+C 1.6987940 0.4453170 -0.3398020
+C 1.0742100 -0.5343050 -0.9976700
+C -0.3309360 -0.5301390 -1.4300070
+H -2.2414460 0.3615420 -1.5733030
+H -1.8197820 0.9623470 1.7213320
+H 0.5487490 0.9498120 2.4489601
+H 2.7388620 0.3484450 -0.0408410
+H 1.6325080 -1.4418770 -1.2251890
+H -0.6695480 -1.4345560 -1.9344680
+H 0.6396950 -0.8638380 2.1110620
+H -1.7230840 -0.8514030 1.3855370
+H 1.2065420 1.3809290 -0.0889190
+H -0.9436570 1.3858920 -0.7473100

tools/generate-unit-test-expect/IRC/DA1/DA-41.xyz

+16
+ comment:c
+C -1.2102600 0.4535080 -1.2487670
+C -1.2293659 0.0528850 1.7416770
+C 0.0399540 0.0458970 2.1313920
+C 1.7041529 0.4460440 -0.3526150
+C 1.0771540 -0.5347910 -1.0060980
+C -0.3284210 -0.5305840 -1.4389540
+H -2.2374179 0.3621230 -1.5909480
+H -1.8273439 0.9618160 1.7472450
+H 0.5409890 0.9485470 2.4746850
+H 2.7452130 0.3493030 -0.0571500
+H 1.6347730 -1.4427741 -1.2337180
+H -0.6659060 -1.4349920 -1.9442230
+H 0.6344590 -0.8633150 2.1267271
+H -1.7280300 -0.8500770 1.4010180
+H 1.2123640 1.3817320 -0.1005680
+H -0.9427110 1.3858860 -0.7588360

tools/generate-unit-test-expect/IRC/DA1/DA-42.xyz

+16
+ comment:c
+C -1.2073760 0.4535880 -1.2615960
+C -1.2359860 0.0533230 1.7632620
+C 0.0333530 0.0459190 2.1528659
+C 1.7089421 0.4465110 -0.3651050
+C 1.0802790 -0.5353440 -1.0152040
+C -0.3256980 -0.5311370 -1.4484580
+H -2.2334440 0.3624640 -1.6070470
+H -1.8349921 0.9615460 1.7735471
+H 0.5330900 0.9474510 2.5009890
+H 2.7508090 0.3501900 -0.0724430
+H 1.6375600 -1.4434350 -1.2432730
+H -0.6623070 -1.4354690 -1.9544690
+H 0.6292360 -0.8624170 2.1423149
+H -1.7329440 -0.8482950 1.4163820
+H 1.2169000 1.3817080 -0.1112130
+H -0.9410800 1.3856740 -0.7702080

tools/generate-unit-test-expect/IRC/DA1/DA-43.xyz

+16
+ comment:c
+C -1.2042640 0.4533410 -1.2738390
+C -1.2426029 0.0541720 1.7847610
+C 0.0267360 0.0463320 2.1744249
+C 1.7131110 0.4465810 -0.3769630
+C 1.0836509 -0.5358770 -1.0251660
+C -0.3227570 -0.5318190 -1.4585420
+H -2.2294500 0.3626310 -1.6219600
+H -1.8429590 0.9614220 1.8008651
+H 0.5247120 0.9464560 2.5286839
+H 2.7558100 0.3510930 -0.0870760
+H 1.6411780 -1.4434260 -1.2548079
+H -0.6585790 -1.4358490 -1.9656250
+H 0.6242830 -0.8608810 2.1572051
+H -1.7375760 -0.8458390 1.4307510
+H 1.2201220 1.3805540 -0.1200020
+H -0.9390240 1.3848010 -0.7804830

tools/generate-unit-test-expect/IRC/DA1/DA-44.xyz

+16
+ comment:c
+C -1.2011369 0.4525190 -1.2850910
+C -1.2491330 0.0555550 1.8058550
+C 0.0200070 0.0471580 2.1962061
+C 1.7167439 0.4461500 -0.3880350
+C 1.0873441 -0.5362700 -1.0361770
+C -0.3195440 -0.5325410 -1.4693340
+H -2.2256551 0.3623000 -1.6352450
+H -1.8514090 0.9613680 1.8295510
+H 0.5155000 0.9453370 2.5587940
+H 2.7602701 0.3517780 -0.1008370
+H 1.6457421 -1.4425271 -1.2688020
+H -0.6544660 -1.4358370 -1.9783220
+H 0.6197590 -0.8584630 2.1706779
+H -1.7414560 -0.8423150 1.4426709
+H 1.2222880 1.3782820 -0.1269290
+H -0.9368920 1.3829410 -0.7891000

tools/generate-unit-test-expect/IRC/DA1/DA-45.xyz

+16
+ comment:c
+C -1.1981760 0.4511790 -1.2959549
+C -1.2555300 0.0573850 1.8268420
+C 0.0134180 0.0484080 2.2178471
+C 1.7199200 0.4452200 -0.3981000
+C 1.0912350 -0.5364510 -1.0479270
+C -0.3161550 -0.5333100 -1.4806629
+H -2.2222641 0.3610870 -1.6473460
+H -1.8604100 0.9611470 1.8603280
+H 0.5057880 0.9440210 2.5908849
+H 2.7642119 0.3519850 -0.1133930
+H 1.6509680 -1.4408350 -1.2846121
+H -0.6500600 -1.4358350 -1.9916860
+H 0.6160440 -0.8549910 2.1818140
+H -1.7445220 -0.8377180 1.4523751
+H 1.2237520 1.3751169 -0.1320990
+H -0.9349440 1.3805690 -0.7973720

tools/generate-unit-test-expect/IRC/DA1/DA-46.xyz

+16
+ comment:c
+C -1.1954290 0.4491980 -1.3059020
+C -1.2618370 0.0597290 1.8474220
+C 0.0068640 0.0501000 2.2392931
+C 1.7227950 0.4438130 -0.4073780
+C 1.0952671 -0.5365640 -1.0601450
+C -0.3124890 -0.5339620 -1.4927920
+H -2.2189760 0.3595120 -1.6589220
+H -1.8701220 0.9606470 1.8933690
+H 0.4953640 0.9423480 2.6252630
+H 2.7677281 0.3515900 -0.1247550
+H 1.6566370 -1.4386700 -1.3016140
+H -0.6447690 -1.4348670 -2.0077181
+H 0.6131040 -0.8503050 2.1903169
+H -1.7467550 -0.8318240 1.4593350
+H 1.2247920 1.3712240 -0.1360170
+H -0.9338960 1.3762701 -0.8019580

tools/generate-unit-test-expect/IRC/DA1/DA-47.xyz

+16
+ comment:c
+C -1.1930320 0.4465030 -1.3145061
+C -1.2680640 0.0625170 1.8674231
+C 0.0002960 0.0521860 2.2604761
+C 1.7255400 0.4419730 -0.4160760
+C 1.0994051 -0.5366960 -1.0726140
+C -0.3084750 -0.5342640 -1.5058390
+H -2.2158451 0.3574790 -1.6697789
+H -1.8805820 0.9596630 1.9283520
+H 0.4840230 0.9400910 2.6621420
+H 2.7708340 0.3503550 -0.1346410
+H 1.6623729 -1.4365290 -1.3188111
+H -0.6384490 -1.4324560 -2.0269539
+H 0.6109170 -0.8443150 2.1961350
+H -1.7480500 -0.8245280 1.4631350
+H 1.2258540 1.3670300 -0.1396820
+H -0.9339290 1.3702620 -0.8031410

tools/generate-unit-test-expect/IRC/DA1/DA-48.xyz

+16
+ comment:c
+C -1.1909460 0.4432240 -1.3220890
+C -1.2741890 0.0656800 1.8869040
+C -0.0062340 0.0546640 2.2813439
+C 1.7282031 0.4397660 -0.4243050
+C 1.1036100 -0.5368580 -1.0852360
+C -0.3042340 -0.5343260 -1.5194650
+H -2.2129459 0.3548990 -1.6798420
+H -1.8917130 0.9580460 1.9649680
+H 0.4718890 0.9372250 2.7010720
+H 2.7736340 0.3483810 -0.1433410
+H 1.6680890 -1.4344820 -1.3360050
+H -0.6314970 -1.4291019 -2.0481169
+H 0.6094850 -0.8369430 2.1995749
+H -1.7484800 -0.8158960 1.4642850
+H 1.2269880 1.3626029 -0.1431720
+H -0.9347260 1.3631300 -0.8023010

tools/generate-unit-test-expect/IRC/DA1/DA-49.xyz

+16
+ comment:c
+C -1.1891030 0.4393810 -1.3288300
+C -1.2802221 0.0692570 1.9059941
+C -0.0126380 0.0576340 2.3017290
+C 1.7307060 0.4371610 -0.4319930
+C 1.1078620 -0.5370700 -1.0979930
+C -0.2998290 -0.5342660 -1.5335380
+H -2.2102220 0.3518730 -1.6892720
+H -1.9034210 0.9557880 2.0030360
+H 0.4592650 0.9338880 2.7412159
+H 2.7761581 0.3458250 -0.1511210
+H 1.6739200 -1.4323510 -1.3535410
+H -0.6240280 -1.4249780 -2.0708790
+H 0.6087960 -0.8280550 2.2008159
+H -1.7482750 -0.8059550 1.4636019
+H 1.2279150 1.3576620 -0.1459250
+H -0.9361390 1.3548110 -0.7995570

tools/generate-unit-test-expect/IRC/DA1/DA-50.xyz

+16
+ comment:c
+C -1.1875430 0.4348170 -1.3345439
+C -1.2861810 0.0733140 1.9248580
+C -0.0187260 0.0613020 2.3211370
+C 1.7328800 0.4340050 -0.4388150
+C 1.1121620 -0.5373300 -1.1109231
+C -0.2952270 -0.5340590 -1.5482060
+H -2.2076449 0.3484300 -1.6981111
+H -1.9157230 0.9527830 2.0428901
+H 0.4465740 0.9302980 2.7815650
+H 2.7782559 0.3426120 -0.1576910
+H 1.6800220 -1.4299290 -1.3718070
+H -0.6158450 -1.4197420 -2.0959201
+H 0.6090540 -0.8172620 2.1991580
+H -1.7476389 -0.7946390 1.4616550
+H 1.2282960 1.3518400 -0.1472710
+H -0.9383730 1.3446881 -0.7939360

tools/generate-unit-test-expect/IRC/DA1/DA-51.xyz

+16
+ comment:c
+C -1.1864409 0.4292670 -1.3384980
+C -1.2920020 0.0778200 1.9432460
+C -0.0242680 0.0658710 2.3387790
+C 1.7346240 0.4302180 -0.4444930
+C 1.1163909 -0.5377400 -1.1236660
+C -0.2903460 -0.5334380 -1.5637550
+H -2.2051899 0.3447480 -1.7062690
+H -1.9289180 0.9483570 2.0854919
+H 0.4338160 0.9262080 2.8221409
+H 2.7796209 0.3383530 -0.1621230
+H 1.6860900 -1.4275939 -1.3898640
+H -0.6064680 -1.4123180 -2.1248901
+H 0.6109110 -0.8036380 2.1923909
+H -1.7461860 -0.7814130 1.4570740
+H 1.2282650 1.3454410 -0.1477560
+H -0.9420330 1.3315370 -0.7831220

tools/generate-unit-test-expect/IRC/DA1/DA-52.xyz

+16
+ comment:c
+C -1.1857890 0.4230330 -1.3412880
+C -1.2976300 0.0823350 1.9613431
+C -0.0289480 0.0713980 2.3539920
+C 1.7359570 0.4260470 -0.4491210
+C 1.1203450 -0.5383880 -1.1355979
+C -0.2854010 -0.5324970 -1.5795060
+H -2.2029691 0.3407110 -1.7138720
+H -1.9437860 0.9405640 2.1336100
+H 0.4206720 0.9205960 2.8642521
+H 2.7801881 0.3331490 -0.1642570
+H 1.6916100 -1.4259191 -1.4061630
+H -0.5965190 -1.4034940 -2.1555459
+H 0.6155680 -0.7854910 2.1769240
+H -1.7431980 -0.7656420 1.4481210
+H 1.2281070 1.3391540 -0.1483420
+H -0.9466180 1.3169070 -0.7703080

tools/generate-unit-test-expect/IRC/DA1/DA-53.xyz

+16
+ comment:c
+C -1.1852300 0.4169510 -1.3445280
+C -1.3030421 0.0861960 1.9797210
+C -0.0324960 0.0778290 2.3665020
+C 1.7368250 0.4219420 -0.4530180
+C 1.1238800 -0.5392090 -1.1464130
+C -0.2808740 -0.5318820 -1.5941210
+H -2.2009001 0.3366530 -1.7216480
+H -1.9605740 0.9273040 2.1891119
+H 0.4072700 0.9124740 2.9083230
+H 2.7802689 0.3281110 -0.1655620
+H 1.6966900 -1.4245480 -1.4208510
+H -0.5872710 -1.3955240 -2.1836250
+H 0.6234050 -0.7615790 2.1516521
+H -1.7385770 -0.7471550 1.4349149
+H 1.2274539 1.3330120 -0.1485550
+H -0.9509860 1.3029540 -0.7594350

tools/generate-unit-test-expect/IRC/DA1/DA-54.xyz

+16
+ comment:c
+C -1.1847759 0.4109840 -1.3472580
+C -1.3081011 0.0892100 1.9972039
+C -0.0356470 0.0846360 2.3778920
+C 1.7377220 0.4183370 -0.4572570
+C 1.1269079 -0.5403800 -1.1558400
+C -0.2765470 -0.5310290 -1.6082550
+H -2.1985900 0.3336940 -1.7299640
+H -1.9782100 0.9092180 2.2466581
+H 0.3928660 0.9015400 2.9546959
+H 2.7800851 0.3231460 -0.1663170
+H 1.7006021 -1.4245760 -1.4321049
+H -0.5778670 -1.3863651 -2.2123129
+H 0.6325040 -0.7337000 2.1231019
+H -1.7321980 -0.7264210 1.4175410
+H 1.2276070 1.3286190 -0.1515720
+H -0.9559180 1.2873880 -0.7457540

tools/generate-unit-test-expect/IRC/DA1/DA-55.xyz

+16
+ comment:c
+C -1.1845810 0.4048940 -1.3479080
+C -1.3125830 0.0915780 2.0117249
+C -0.0392690 0.0910510 2.3896890
+C 1.7393140 0.4155440 -0.4628530
+C 1.1290480 -0.5426670 -1.1625561
+C -0.2719030 -0.5287030 -1.6231400
+H -2.1954100 0.3333940 -1.7395250
+H -1.9955130 0.8883570 2.2988751
+H 0.3766230 0.8878300 3.0027950
+H 2.7792890 0.3168930 -0.1645930
+H 1.7011660 -1.4292880 -1.4342850
+H -0.5667040 -1.3721330 -2.2467821
+H 0.6412330 -0.7043440 2.0977509
+H -1.7237480 -0.7037950 1.3955790
+H 1.2310890 1.3290800 -0.1636930
+H -0.9626920 1.2672800 -0.7239830

tools/generate-unit-test-expect/IRC/DA1/DA-56.xyz

+16
+ comment:c
+C -1.1843640 0.3992270 -1.3479850
+C -1.3163030 0.0932430 2.0234790
+C -0.0433700 0.0968850 2.4028239
+C 1.7415420 0.4138080 -0.4702220
+C 1.1300480 -0.5463070 -1.1661550
+C -0.2670820 -0.5252060 -1.6384161
+H -2.1911271 0.3361510 -1.7513750
+H -2.0121441 0.8658110 2.3438060
+H 0.3587890 0.8726130 3.0510290
+H 2.7776949 0.3098100 -0.1606450
+H 1.6978149 -1.4392220 -1.4261940
+H -0.5542580 -1.3540291 -2.2848041
+H 0.6495180 -0.6748440 2.0784681
+H -1.7135800 -0.6811960 1.3724840
+H 1.2378740 1.3345701 -0.1856720
+H -0.9705560 1.2441680 -0.6978630

tools/generate-unit-test-expect/IRC/DA1/DA-57.xyz

+16
+ comment:c
+C -1.1843290 0.3935930 -1.3468380
+C -1.3194500 0.0936260 2.0340390
+C -0.0469900 0.1024860 2.4149470
+C 1.7436260 0.4125660 -0.4779470
+C 1.1296951 -0.5511000 -1.1667070
+C -0.2616680 -0.5195690 -1.6552930
+H -2.1853580 0.3430480 -1.7659860
+H -2.0259540 0.8462190 2.3777280
+H 0.3439020 0.8625500 3.0880880
+H 2.7741251 0.3014910 -0.1523110
+H 1.6903570 -1.4535950 -1.4085370
+H -0.5388330 -1.3286990 -2.3303809
+H 0.6562510 -0.6494480 2.0671690
+H -1.7053270 -0.6653880 1.3583900
+H 1.2471170 1.3439800 -0.2161890
+H -0.9811650 1.2142349 -0.6629680

tools/generate-unit-test-expect/IRC/DA1/DA-58.xyz

+16
+ comment:c
+C -1.1845371 0.3882710 -1.3444940
+C -1.3219960 0.0925530 2.0432031
+C -0.0496650 0.1075830 2.4243820
+C 1.7456260 0.4119690 -0.4858270
+C 1.1278280 -0.5566970 -1.1639260
+C -0.2560360 -0.5121590 -1.6722010
+H -2.1787441 0.3532120 -1.7811540
+H -2.0372529 0.8286600 2.4040949
+H 0.3322630 0.8563540 3.1150630
+H 2.7685919 0.2926080 -0.1399180
+H 1.6782970 -1.4716851 -1.3811430
+H -0.5215860 -1.2983479 -2.3783970
+H 0.6622250 -0.6276480 2.0588231
+H -1.6987100 -0.6550890 1.3497970
+H 1.2593091 1.3568680 -0.2550040
+H -0.9932810 1.1804390 -0.6244850