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

tools/generate-unit-test-expect/IRC/IRC03/IRC03-14.xyz

+18
+ comment:c
+C -1.0399640 0.6517570 -0.4671320
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+C -0.1371840 -0.4442960 -0.9569710
+H -2.0625660 0.5595280 -0.8505950
+H -1.5830450 1.5282600 1.6059140
+H 0.6479510 1.5251040 2.3982930
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+H 1.7590830 -1.2824690 -0.6685640
+H 0.6564590 -0.2471310 2.3858790
+H -1.5852489 -0.2433440 1.6028240
+H 1.4006160 1.6645590 0.0083250
+H -0.6640040 1.6440680 -0.7443600
+N -0.6416230 -1.6558570 -1.5520730
+H -1.5119810 -1.9089930 -1.0891430
+H -0.8799600 -1.5198660 -2.5316300

tools/generate-unit-test-expect/IRC/IRC03/IRC03-15.xyz

+18
+ comment:c
+C -1.0413450 0.6508520 -0.4482520
+C -1.0260620 0.6425120 1.2554140
+C 0.4371430 0.6418610 1.7701200
+C 1.5011970 0.6634320 0.4572910
+C 1.1228770 -0.4135380 -0.5124480
+C -0.1377120 -0.4468940 -0.9507160
+H -2.0637660 0.5561810 -0.8323840
+H -1.5773979 1.5254840 1.5985930
+H 0.6474650 1.5220701 2.3889420
+H 2.5360980 0.5626020 0.7995510
+H 1.7674410 -1.2736090 -0.6768560
+H 0.6563080 -0.2462430 2.3725200
+H -1.5776590 -0.2420430 1.5934800
+H 1.4038440 1.6626780 0.0120030
+H -0.6685790 1.6398650 -0.7435740
+N -0.6422710 -1.6539930 -1.5544460
+H -1.5119520 -1.9096750 -1.0916270
+H -0.8821960 -1.5125390 -2.5328619

tools/generate-unit-test-expect/IRC/IRC03/IRC03-16.xyz

+18
+ comment:c
+C -1.0428160 0.6494130 -0.4298810
+C -1.0221200 0.6428370 1.2348690
+C 0.4457190 0.6422930 1.7514620
+C 1.4922010 0.6640910 0.4708630
+C 1.1219550 -0.4135350 -0.5079370
+C -0.1386070 -0.4497130 -0.9433960
+H -2.0656259 0.5519060 -0.8127590
+H -1.5713249 1.5229160 1.5895900
+H 0.6474610 1.5191540 2.3782289
+H 2.5263989 0.5609530 0.8149960
+H 1.7763730 -1.2635150 -0.6853280
+H 0.6562630 -0.2457740 2.3574331
+H -1.5692220 -0.2410360 1.5828530
+H 1.4070840 1.6610180 0.0167080
+H -0.6737940 1.6352820 -0.7420060
+N -0.6430180 -1.6516910 -1.5571280
+H -1.5119840 -1.9108911 -1.0949171
+H -0.8844240 -1.5034130 -2.5341821

tools/generate-unit-test-expect/IRC/IRC03/IRC03-17.xyz

+18
+ comment:c
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+C 1.4842060 0.6647470 0.4835090
+C 1.1210001 -0.4133340 -0.5024080
+C -0.1399320 -0.4529930 -0.9345200
+H -2.0683930 0.5461330 -0.7915990
+H -1.5647740 1.5206250 1.5790230
+H 0.6476700 1.5163120 2.3663290
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+H -1.5121040 -1.9128010 -1.0994461
+H -0.8866870 -1.4914410 -2.5356281

tools/generate-unit-test-expect/IRC/IRC03/IRC03-18.xyz

+18
+ comment:c
+C -1.0466810 0.6438820 -0.3966510
+C -1.0113580 0.6437150 1.1957070
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+H -1.5491270 -0.2398690 1.5592600
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+H -1.5123590 -1.9157020 -1.1061490
+H -0.8890480 -1.4744890 -2.5372760

tools/generate-unit-test-expect/IRC/IRC03/IRC03-19.xyz

+18
+ comment:c
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+H -0.8915440 -1.4483840 -2.5393200

tools/generate-unit-test-expect/IRC/IRC03/IRC03-20.xyz

+18
+ comment:c
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+C 1.1183341 -0.4144200 -0.4757380
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+H -1.5134569 -1.9252729 -1.1349040
+H -0.8937630 -1.4100590 -2.5424190

tools/generate-unit-test-expect/IRC/IRC03/IRC03-21.xyz

+18
+ comment:c
+C -1.0642130 0.6172320 -0.3748500
+C -0.9969280 0.6533960 1.1668839
+C 0.4666160 0.6543670 1.6735770
+C 1.4835070 0.6703140 0.5079990
+C 1.1180850 -0.4186960 -0.4660410
+C -0.1494190 -0.4817950 -0.8737160
+H -2.0957670 0.4696680 -0.7150810
+H -1.5384400 1.5303710 1.5398810
+H 0.6463840 1.5127389 2.3312380
+H 2.4999909 0.5385610 0.8923620
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+H -1.5243080 -0.2257560 1.5549210
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+H -1.5135370 -1.9298559 -1.1595020
+H -0.8937280 -1.3677070 -2.5483780

tools/generate-unit-test-expect/IRC/IRC03/IRC03-22.xyz

+18
+ comment:c
+C -1.0725760 0.6037220 -0.3698010
+C -0.9956630 0.6623100 1.1690000
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+H -1.5127100 -1.9335411 -1.1889280
+H -0.8881500 -1.3320340 -2.5586481

tools/generate-unit-test-expect/IRC/IRC03/IRC03-23.xyz

+18
+ comment:c
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+C -0.9940730 0.6725090 1.1734000
+C 0.4723560 0.6737930 1.6711140
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+C 1.1154310 -0.4316670 -0.4525080
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+H -2.1136119 0.4108630 -0.6827550
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+H -1.5124691 -1.9356490 -1.2223010
+H -0.8748380 -1.3046620 -2.5725570

tools/generate-unit-test-expect/IRC/IRC03/IRC03-24.xyz

+18
+ comment:c
+C -1.0880760 0.5776750 -0.3560670
+C -0.9921570 0.6828480 1.1784900
+C 0.4754760 0.6844460 1.6719470
+C 1.4899570 0.6628770 0.5085200
+C 1.1129280 -0.4380970 -0.4476620
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+H -2.1224520 0.3843900 -0.6639670
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+H -1.5254180 -0.1690790 1.6155810
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+H -1.5152659 -1.9333850 -1.2600290
+H -0.8519880 -1.2836300 -2.5892229

tools/generate-unit-test-expect/IRC/IRC03/IRC03-25.xyz

+18
+ comment:c
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+C -0.9901030 0.6926930 1.1835570
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tools/generate-unit-test-expect/IRC/IRC03/IRC03-26.xyz

+18
+ comment:c
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+H -0.8484550 1.5120020 -0.8163400
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+H -1.5393900 -1.9005350 -1.3534499
+H -0.7652830 -1.2615080 -2.6290720

tools/generate-unit-test-expect/IRC/IRC03/IRC03-27.xyz

+18
+ comment:c
+C -1.1102910 0.5415860 -0.3345590
+C -0.9862350 0.7085550 1.1923840
+C 0.4849550 0.7128390 1.6733830
+C 1.4926230 0.6539180 0.5077960
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+H -2.1472831 0.3118910 -0.6079570
+H -1.4963530 1.6294760 1.4972301
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+H -1.5618050 -1.8646760 -1.4106100
+H -0.6970400 -1.2658180 -2.6492040

tools/generate-unit-test-expect/IRC/IRC03/IRC03-28.xyz

+18
+ comment:c
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+H -0.6168260 -1.2834380 -2.6651161

tools/generate-unit-test-expect/IRC/IRC03/IRC03-29.xyz

+18
+ comment:c
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tools/generate-unit-test-expect/IRC/IRC03/IRC03-30.xyz

+18
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tools/generate-unit-test-expect/IRC/IRC03/IRC03-31.xyz

+18
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tools/generate-unit-test-expect/IRC/IRC03/IRC03-32.xyz

+18
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+H -1.6489660 -1.5948470 -1.7389500
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tools/generate-unit-test-expect/IRC/IRC03/IRC03-33.xyz

+18
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