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159.10480 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 74.3525 108.9113 152.6594 230.9793 233.1732 269.0601 321.5839 372.4899 400.4589 413.6026 454.2618 497.6625 638.8161 684.6010 722.2230 769.8565 778.5857 793.6318 807.1153 825.3912 868.5526 894.1412 923.3189 947.6790 979.3291 994.1909 1005.1251 1057.2911 1077.6766 1102.3894 1136.7396 1145.0024 1179.1288 1187.5079 1218.2104 1238.1946 1245.4973 1269.0406 1302.4248 1349.0643 1391.0954 1408.1980 1435.0297 1449.8344 1481.1851 1495.5764 1514.2674 1525.4617 1546.8912 1564.9476 1624.7868 1639.2010 1646.4887 1651.7012 1839.9681 2410.9725 3203.3100 3208.8445 3210.0813 3231.2018 3246.1693 3263.8375 3268.0200 3309.1206 3325.4517 3355.5714 3376.4424 3402.1761 3663.3718 3.7354 3.5778 2.6323 2.2522 1.2440 3.2239 3.3423 2.8865 2.7494 2.0564 3.6260 3.4165 3.2560 4.8560 3.0404 3.4032 3.9044 1.2866 1.3278 2.7153 2.1676 2.8534 2.3311 2.7376 1.9953 2.2522 2.2186 2.2941 1.9061 1.7283 1.6402 1.6813 2.0037 1.7329 1.5852 1.7894 1.6844 1.7237 2.7792 1.3519 1.5617 1.3541 1.5899 1.4589 1.4200 1.6292 1.8568 1.4137 2.4293 1.3246 1.0864 1.0506 1.0821 1.0666 6.3964 5.7124 1.0724 1.0574 1.0475 1.0783 1.1038 1.1011 1.1009 1.0994 1.0919 1.0925 1.0875 1.1065 1.1698 0.0122 0.0250 0.0361 0.0708 0.0399 0.1375 0.2037 0.2360 0.2598 0.2073 0.4408 0.4985 0.7829 1.3409 0.9344 1.1884 1.3945 0.4775 0.5096 1.0899 0.9634 1.3441 1.1709 1.4486 1.1275 1.3116 1.3206 1.5109 1.3043 1.2375 1.2487 1.2987 1.6414 1.4398 1.3860 1.6164 1.5395 1.6355 2.7777 1.4497 1.7806 1.5821 1.9290 1.8068 1.8355 2.1470 2.5085 1.9382 3.4249 1.9113 1.6897 1.6633 1.7284 1.7145 12.7587 19.5639 6.4832 6.4146 6.3597 6.6329 6.8531 6.9107 6.9272 7.0929 7.1145 7.2478 7.3047 7.5459 9.2497 0.2447 0.2068 0.2059 0.4097 0.1508 0.2087 1.8035 1.6530 4.7547 3.5731 3.7584 0.9304 0.8358 7.6461 1.4888 5.6130 31.1784 47.4028 42.8182 18.4523 8.0607 15.3121 8.9655 10.5187 2.7174 7.1394 4.0985 12.2701 5.0288 3.3393 6.8218 5.8320 9.7311 12.0517 8.1904 2.7471 2.2535 10.0063 5.4693 1.5908 11.6864 6.5890 5.3309 11.4690 10.7041 8.9813 16.2637 8.2372 5.3590 8.2339 3.9095 2.4312 2.2290 0.2684 1.3174 0.7291 21.9981 2.0429 51.8450 64.2170 19.5291 22.8715 37.3022 38.6680 32.6304 38.0678 14.2747 16.6225 58.8781 2.6077 3.6013 1.0286 1.8237 0.6166 4.7963 4.7017 3.5444 7.9207 2.7493 2.9892 6.0765 1.9995 2.0359 9.8481 5.6501 7.9469 2.0968 4.1686 2.7924 2.9801 7.6767 8.8162 3.7236 5.1609 0.6742 4.1169 6.3054 1.4485 1.7146 7.1296 3.6228 4.3839 7.5683 7.5745 5.0511 8.1100 10.6670 5.7881 5.3938 3.6982 4.1452 2.8703 1.3527 4.2734 4.6465 5.2372 4.0511 4.6148 1.5931 11.3740 25.5854 4.9768 9.3014 26.4694 122.5236 35.8738 137.4222 27.6534 189.8886 65.4106 49.5732 80.4622 23.1476 101.6561 147.0315 71.0778 135.1330 33.7354 0.7490 0.7050 0.7179 0.5982 0.5662 0.7422 0.5351 0.7390 0.7287 0.5450 0.5685 0.7250 0.4586 0.7462 0.1843 0.3351 0.0915 0.7411 0.6201 0.5151 0.6480 0.1013 0.3085 0.7105 0.6845 0.7117 0.3766 0.4829 0.5333 0.3127 0.6978 0.5085 0.7477 0.7157 0.6338 0.7080 0.6490 0.5034 0.7486 0.7077 0.2016 0.5345 0.7074 0.3936 0.6511 0.4164 0.6809 0.4975 0.1988 0.6909 0.7269 0.6872 0.6223 0.7457 0.1551 0.2880 0.6724 0.0298 0.6912 0.1154 0.7494 0.7170 0.7498 0.7474 0.3998 0.3073 0.6328 0.1281 0.2424 0.8565 0.8270 0.8358 0.7486 0.7230 0.8520 0.6971 0.8499 0.8431 0.7055 0.7249 0.8406 0.6288 0.8547 0.3112 0.5020 0.1676 0.8513 0.7655 0.6800 0.7864 0.1839 0.4715 0.8307 0.8127 0.8316 0.5471 0.6513 0.6956 0.4765 0.8220 0.6742 0.8556 0.8343 0.7759 0.8290 0.7872 0.6697 0.8563 0.8288 0.3356 0.6966 0.8286 0.5649 0.7887 0.5879 0.8102 0.6645 0.3317 0.8172 0.8418 0.8146 0.7672 0.8544 0.2686 0.4472 0.8041 0.0578 0.8174 0.2070 0.8568 0.8352 0.8570 0.8555 0.5713 0.4701 0.7751 0.2271 0.3902

298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 6 6 6 6 6 6 6 6 6 6 6 7 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783

1004.66669 2432.15172 2660.07536 0.99984 -0.01432 -0.01111 0.01479 0.99893 0.04382 0.01047 -0.04398 0.99898 1 0.08621 0.03561 0.03256 1.79636 0.74203 0.67845 106.98 156.70 219.64 332.33 335.48 387.12 462.69 535.93 576.17 595.08 653.58 716.03 919.11 984.99 1039.12 1107.65 1120.21 1141.86 1161.26 1187.55 1249.65 1286.47 1328.45 1363.50 1409.04 1430.42 1446.15 1521.21 1550.54 1586.09 1635.51 1647.40 1696.50 1708.56 1752.73 1781.49 1791.99 1825.87 1873.90 1941.00 2001.48 2026.08 2064.69 2085.99 2131.09 2151.80 2178.69 2194.80 2225.63 2251.61 2337.71 2358.44 2368.93 2376.43 2647.30 3468.85 4608.85 4616.81 4618.59 4648.98 4670.51 4695.93 4701.95 4761.09 4784.58 4827.92 4857.95 4894.97 5270.77 0.228635 0.238306 0.239251 0.193651 -478.195781 -478.186109 -478.185165 -478.230765 1.529431D-04 MUNgauss RevisionA2.1 retrievium 30-Sep-2022 GDB_13 Smiles: CC1CC2(CC#C)C=CC3C2N13 RHF 6-31G(d) (6D,10F) C1 159.104799 |X|Y|Z| 34.426209 20.514617 17.044195

22.917982 8 6 7 7 1

|36.858105| |12.483691|36.858105| |7.263433|12.250262|36.858105| |5.412956|7.768004|12.324591|36.858105| |3.829255|4.987400|7.336666|12.427978|36.858105| |3.452816|4.149321|6.117163|7.577362|12.937851|36.858105| |3.084884|3.511295|4.883531|5.353097|7.162166|16.043528|36.858105| |5.464898|6.279676|7.714411|12.504971|7.404196|6.134265|4.884417|36.858105| |5.833868|6.234229|6.040447|8.109937|5.291998|4.357836|3.653425|14.452343|36.858105| |5.946664|7.373563|6.122483|7.926602|5.154614|3.941018|3.251829|8.215591|12.716017|36.858105| |5.313684|8.013002|7.938461|12.328595|7.385153|4.890352|3.795842|7.941528|7.991602|12.926699|36.858105| |7.569351|12.934956|7.855415|7.910093|5.078000|3.902164|3.227819|6.422019|7.359861|12.983349|13.277350|53.358707| |17.540409|8.852193|6.524375|4.618305|3.495982|3.299532|3.035990|4.563607|4.555749|4.501913|4.304554|7.554601|0.500000| |17.554809|8.857560|5.384108|4.426039|3.285866|2.938736|2.644270|4.478094|5.098705|5.582621|4.743878|9.565587|0.301541|0.500000| |17.616542|8.713699|6.603255|5.516875|3.875160|3.560871|3.205734|6.439699|7.133481|6.200472|5.139360|8.961042|0.301775|0.301056|0.500000| |9.040973|17.572561|8.842406|5.879707|4.323709|3.672775|3.171901|4.691269|4.645964|5.581516|6.340139|12.757069|0.220662|0.215884|0.174325|0.500000| |5.596856|8.749831|17.528698|8.773728|7.088714|6.027585|4.860019|5.590410|4.597050|4.890506|6.634230|8.664130|0.150361|0.124922|0.137106|0.233113|0.500000| |7.045654|8.590826|17.573368|8.658750|6.197541|6.149178|5.315056|7.284433|5.508334|4.996425|5.704617|7.840029|0.195068|0.140673|0.191828|0.186757|0.302925|0.500000| |3.364201|4.188474|5.417852|8.848284|17.543098|9.110316|5.991350|6.783630|5.192680|5.033778|6.768599|6.213039|0.084511|0.082628|0.096282|0.101769|0.142733|0.131857|0.500000| |3.574993|4.780236|6.715707|8.851337|17.535549|9.107756|5.988808|5.456595|4.342732|4.581271|6.811880|6.632261|0.092098|0.086855|0.096644|0.122566|0.210111|0.151827|0.303184|0.500000| |2.766995|3.039817|4.014294|4.187376|5.125551|8.488347|18.024998|4.010318|3.140876|2.794563|3.153824|3.781424|0.077051|0.066606|0.080056|0.077494|0.111480|0.124262|0.126188|0.126156|0.500000| |4.731663|5.023419|6.353489|8.345885|6.494891|6.471020|5.535494|17.720155|8.912836|5.665616|5.553192|6.524646|0.116841|0.108181|0.158000|0.110089|0.135903|0.191661|0.166808|0.133841|0.128071|0.500000| |5.180769|4.949582|4.665936|5.618170|4.157937|3.651844|3.204629|8.916566|17.728090|8.387593|5.588633|7.563146|0.115663|0.132048|0.184404|0.108122|0.103354|0.125297|0.115833|0.097536|0.078896|0.204453|0.500000| |4.850642|5.539716|4.592612|5.577026|4.160417|3.288929|2.784071|5.831277|8.530543|17.716520|8.461353|12.157794|0.105828|0.136766|0.138847|0.128150|0.108685|0.108577|0.117557|0.106309|0.067734|0.123950|0.199503|0.500000| |4.192268|5.910195|5.978688|8.275595|6.847481|4.498458|3.518960|5.748280|5.734009|8.358184|17.674793|11.889126|0.098863|0.108319|0.111240|0.147054|0.157713|0.126227|0.187607|0.197052|0.081842|0.123092|0.122915|0.196035|0.500000| 478.132390 -2501.975889 920.274368 -68.448320 -1172.017451 693.593037 -478.424415 2.000611 405FFFFFFFFFFFFE 419927B0C7FFFFF8 4132B853EE23B889 40C6AC8000000001 C031000000000000 4136C69AFFFFFFFE