Version2.5
2022-04-05T10:48:22Z
10.1021/ja902302h
Gaussian16
RevisionB.01
RPOIRIER
08-Feb-2022
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
GDB_13 Smiles: CC(=C)C12CCC=CC1C2C#C
RHF
6-31G(d)
(6D,7F)
CC(=C)C12CCC=CC1C2C#C
C1[X(C12H14)]
72
C1
208
CC(=C)C12CCC=CC1C2C#C
C#CC1C2C1(CCC=C2)C(=C)C
CC(=C)C12CCC=CC1C2C#C
InChIKey=YWAGHKLKPACXPI-UHFFFAOYSA-N
InChI=1S/C12H14/c1-4-10-11-7-5-6-8-12(10,11)9(2)3/h1,5,7,10-11H,2,6,8H2,3H3
InChI=1/C12H14/c1-4-10-11-7-5-6-8-12(10,11)9(2)3/h1,5,7,10-11H,2,6,8H2,3H3
CC(=C)C12CCC=CC1C2C#C
C01[X(C12H14)]
72
C1
208
CC(=C)C12CCC=CC1C2C#C
CC[C@@H]1[C@@H]2[C@]1(CCCC2)C(C)C
CC[C@@H]1[C@H]2CCCC[C@@]12C(C)C
InChIKey=KWDATNLLOHTUNL-IJLUTSLNSA-N
InChI=1S/C12H22/c1-4-10-11-7-5-6-8-12(10,11)9(2)3/h9-11H,4-8H2,1-3H3/t10-,11-,12-/m1/s1
InChI=1/C12H22/c1-4-10-11-7-5-6-8-12(10,11)9(2)3/h9-11H,4-8H2,1-3H3/t10-,11-,12-/m1/s1
4.621467756184D+02
-2.416161499370D+03
669.9456197933
-462.4401611
1-A
1986.4548
43
165
208
|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|
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|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|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|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|
0.16745 0.18249 0.22273 0.23197 0.24371 0.26221 0.26659 0.27900 0.28940 0.29141 0.30179 0.30724 0.32196 0.32757 0.34796 0.35178 0.35779 0.37549 0.40542 0.40925 0.42593 0.42765 0.44546 0.45080 0.49516 0.50925 0.55381 0.57934 0.58353 0.62645 0.64034 0.65813 0.68564 0.72441 0.74113 0.74416 0.75845 0.78390 0.79590 0.81157 0.82516 0.83542 0.84870 0.85698 0.87045 0.89150 0.90638 0.91513 0.92133 0.93396 0.94743 0.95774 0.97554 0.99665 1.00629 1.03245 1.06190 1.07572 1.08318 1.08980 1.11638 1.12942 1.13772 1.14306 1.15385 1.17196 1.17474 1.18469 1.19265 1.20277 1.20364 1.22410 1.24459 1.25371 1.26495 1.27394 1.29691 1.32598 1.34576 1.37588 1.38132 1.42577 1.45595 1.47093 1.51051 1.56154 1.60781 1.63634 1.69689 1.71910 1.74185 1.74522 1.78216 1.81985 1.83001 1.84193 1.86211 1.87866 1.92144 1.95535 2.00563 2.02636 2.04236 2.07423 2.09522 2.14908 2.15253 2.16985 2.18711 2.21259 2.24050 2.26366 2.27209 2.28979 2.29556 2.33096 2.34691 2.37125 2.41545 2.42783 2.44458 2.48528 2.49486 2.52706 2.54452 2.58499 2.59390 2.61101 2.66909 2.67458 2.71014 2.73832 2.74448 2.77921 2.78971 2.82194 2.83175 2.84935 2.90764 2.93687 2.97073 3.00692 3.02453 3.06782 3.10116 3.13988 3.21962 3.27653 3.30292 3.33786 3.38529 3.49082 3.84249 4.55438 4.58352 4.61881 4.63820 4.67451 4.71731 4.80792 4.89763 4.99113 5.01205 5.14242 5.26477
13.30191
0.5649 0.5345 -0.2436
0.8149
|XX|YY|ZZ|XY|XZ|YZ|
-67.6023 -73.9028 -71.2650 0.7962 -0.7821 -1.5749
|XX|YY|ZZ|XY|XZ|YZ|
3.3210 -2.9794 -0.3416 0.7962 -0.7821 -1.5749
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-7.6725 2.4575 5.2827 -10.1705 -9.8102 -2.2401 3.8839 0.7870 -0.5503 -4.9589
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-1374.3522 -851.2319 -417.4136 55.2634 2.3911 32.9612 -6.1026 -6.0625 -7.2151 -327.5556 -328.7192 -209.2836 2.4938 1.5532 -15.2159
0
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158.10955
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 70 71 72
|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|A|A|A|
77.6582 121.0825 138.6410 144.9298 177.5510 207.5973 240.6488 297.1699 318.4868 352.6097 448.5659 498.3343 511.7950 553.5490 567.2894 596.6989 665.0804 707.6285 770.1218 771.6272 809.5654 811.2444 818.6951 911.8425 951.4716 980.5567 1008.0406 1041.4082 1061.8005 1073.1461 1100.2904 1112.6393 1132.2972 1138.0967 1162.8588 1175.4462 1184.6581 1203.9248 1268.2640 1295.9501 1332.1082 1368.4189 1393.0377 1434.4510 1468.7309 1508.6135 1523.3514 1553.1805 1564.1100 1585.8832 1606.4204 1629.8576 1636.6314 1644.0468 1650.9748 1874.5673 1882.2993 2409.0601 3190.8242 3205.2742 3211.0192 3231.9751 3251.4013 3264.5200 3288.4421 3334.9484 3340.3870 3350.5948 3361.6609 3372.4941 3410.1321 3664.4992
2.6813 3.5368 3.1904 3.1780 1.1441 2.8439 2.3319 2.8785 3.2732 3.5272 3.3040 3.0030 3.1659 3.7208 2.9905 3.6106 2.8097 3.1514 1.4273 1.3897 1.2964 1.2694 1.7395 3.7476 2.9677 2.4652 2.6302 2.0875 1.3816 2.2326 1.6024 1.4166 1.8385 1.9773 2.3067 1.7151 1.6705 1.4061 1.6407 1.1717 1.2069 1.8361 1.3162 1.9649 1.3660 1.4603 1.6363 1.5099 1.3272 1.3039 2.4242 1.0465 1.1018 1.0654 1.1062 5.1640 5.9687 5.7865 1.0698 1.0453 1.0624 1.0878 1.1030 1.0986 1.1038 1.0633 1.0858 1.0884 1.0946 1.0946 1.1160 1.1681
0.0095 0.0306 0.0361 0.0393 0.0213 0.0722 0.0796 0.1498 0.1956 0.2584 0.3917 0.4394 0.4886 0.6717 0.5670 0.7574 0.7322 0.9297 0.4988 0.4875 0.5006 0.4922 0.6869 1.8359 1.5829 1.3965 1.5747 1.3339 0.9177 1.5149 1.1430 1.0332 1.3888 1.5090 1.8378 1.3962 1.3813 1.2008 1.5549 1.1595 1.2619 2.0257 1.5048 2.3821 1.7361 1.9582 2.2373 2.1461 1.9131 1.9321 3.6858 1.6379 1.7389 1.6966 1.7765 10.6914 12.4596 19.7863 6.4177 6.3275 6.4540 6.6948 6.8703 6.8980 7.0326 6.9674 7.1385 7.1989 7.2882 7.3351 7.6466 9.2418
0.1195 0.1305 0.1985 0.1988 0.2831 0.5605 0.5468 0.8714 0.4784 0.0711 3.6081 0.2175 3.7135 3.3487 4.1495 0.6811 7.3095 3.5487 26.0956 42.0955 50.3117 4.4201 12.5854 18.0487 4.0063 5.6621 4.0445 0.4140 38.3665 3.8192 2.2562 1.0457 3.9806 8.6905 2.7540 9.4463 2.9751 5.4191 4.7419 0.9673 1.5844 4.6725 2.7652 3.9723 0.6526 3.7551 2.8845 1.2789 7.7596 0.8411 1.0366 4.6662 0.4443 7.0486 0.1849 13.4262 6.4063 12.2452 37.6167 8.4695 32.7490 65.0330 49.9125 25.3767 27.4488 12.4074 4.6301 4.1293 41.8227 23.2375 21.1172 71.6017
5.6634 2.9648 6.0259 2.0664 0.9582 2.5627 0.5415 2.0815 6.1309 3.1529 10.8660 1.4636 5.6014 7.0986 4.4133 1.6960 3.2740 11.9949 8.6043 1.6954 3.0531 1.0314 3.5089 13.3514 14.1560 17.3730 4.0561 3.0355 1.9251 7.5310 9.1939 2.1406 4.9614 19.8006 14.3989 3.4082 5.5243 6.6136 1.2759 12.4716 1.5280 3.3336 17.3820 4.8047 0.4559 3.6509 8.7925 3.1056 10.4365 31.2936 33.5552 17.3513 17.8148 12.8316 10.0212 21.9818 57.6736 241.6764 93.6291 35.3719 104.2043 159.6278 54.7114 73.1289 58.4253 93.6740 85.3100 56.3251 94.7400 147.6555 63.9398 28.1419
0.7412 0.7420 0.7367 0.7410 0.7371 0.6621 0.2523 0.6302 0.7018 0.2739 0.6454 0.6549 0.7242 0.5568 0.6083 0.6984 0.1818 0.2915 0.5946 0.6166 0.6977 0.5984 0.1734 0.7499 0.0943 0.5973 0.7223 0.1597 0.5428 0.3320 0.4495 0.5116 0.7500 0.5963 0.5217 0.3171 0.6136 0.6092 0.6568 0.7495 0.6216 0.4758 0.3097 0.5530 0.7477 0.4621 0.2628 0.7500 0.7467 0.7132 0.1330 0.7046 0.5117 0.6916 0.7064 0.6619 0.1076 0.2970 0.2021 0.1451 0.1470 0.2323 0.6345 0.7378 0.7446 0.1588 0.6419 0.2174 0.3690 0.1193 0.7451 0.2437
0.8514 0.8519 0.8484 0.8512 0.8486 0.7967 0.4029 0.7731 0.8248 0.4301 0.7845 0.7915 0.8400 0.7153 0.7564 0.8224 0.3076 0.4514 0.7457 0.7628 0.8220 0.7487 0.2956 0.8571 0.1723 0.7479 0.8388 0.2754 0.7036 0.4985 0.6202 0.6769 0.8571 0.7471 0.6857 0.4815 0.7605 0.7571 0.7928 0.8568 0.7666 0.6448 0.4729 0.7121 0.8556 0.6321 0.4162 0.8571 0.8550 0.8326 0.2348 0.8267 0.6770 0.8177 0.8280 0.7965 0.1944 0.4579 0.3363 0.2534 0.2562 0.3770 0.7764 0.8491 0.8536 0.2741 0.7819 0.3572 0.5390 0.2132 0.8539 0.3919
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 26
6 6 6 6 6 6 6 6 6 6 6 6 1 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 12.00000 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 1.00783
1361.76175 2210.05987 2742.60451
0.99962 -0.02668 -0.00628 0.02650 0.99925 -0.02812 0.00703 0.02794 0.99958
1
0.06360 0.03919 0.03158
1.32530 0.81660 0.65804
111.73 174.21 199.47 208.52 255.46 298.69 346.24 427.56 458.23 507.33 645.39 716.99 736.36 796.43 816.20 858.52 956.90 1018.12 1108.03 1110.20 1164.78 1167.20 1177.92 1311.94 1368.96 1410.80 1450.35 1498.35 1527.69 1544.02 1583.07 1600.84 1629.12 1637.47 1673.09 1691.20 1704.46 1732.18 1824.75 1864.58 1916.61 1968.85 2004.27 2063.86 2113.18 2170.56 2191.76 2234.68 2250.41 2281.73 2311.28 2345.00 2354.75 2365.42 2375.38 2697.08 2708.21 3466.10 4590.88 4611.67 4619.94 4650.09 4678.04 4696.92 4731.33 4798.25 4806.07 4820.76 4836.68 4852.27 4906.42 5272.40
0.239101
0.249939
0.250884
0.202947
-462.201060
-462.190222
-462.189277
-462.237214
1.607815D-04
MUNgauss
RevisionA2.1
retrievium
05-Apr-2022
GDB_13 Smiles: CC(=C)C12CCC=CC1C2C#C
RHF
6-31G(d)
(6D,10F)
C1
158.109551
|X|Y|Z|
32.844153 24.391510 17.685280
24.197448
7
|36.858105|
|12.608834|36.858105|
|7.693884|14.421799|36.858105|
|7.430736|12.624331|7.692885|36.858105|
|5.933099|7.506778|5.492984|12.451475|36.858105|
|4.091176|4.851790|3.986750|7.354796|12.398882|36.858105|
|3.516661|4.382469|3.873235|6.479142|7.522824|12.633908|36.858105|
|3.718349|4.927517|4.483421|7.414284|6.612573|7.692947|14.425067|36.858105|
|4.920898|7.315536|6.229089|12.728863|7.427509|6.524309|7.730726|12.788815|36.858105|
|5.711609|7.316729|5.377798|12.586595|7.283678|6.235049|6.052970|7.352057|12.534028|36.858105|
|5.563572|6.323464|4.984731|7.352216|4.894516|4.245715|4.187582|4.994524|7.416629|13.140864|36.858105|
|4.839066|5.050182|4.301570|5.177371|3.798463|3.361909|3.334026|3.880853|5.228254|7.222895|16.036175|36.858105|
|17.535637|8.828766|6.013208|6.660639|6.450259|4.338588|3.526042|3.545920|4.402943|5.044965|4.605875|3.996400|0.500000|
|17.566166|8.860324|5.933560|6.754099|5.272305|3.905110|3.386487|3.599740|4.776205|6.196500|6.712113|5.979487|0.302366|0.500000|
|17.582100|8.853891|7.330815|5.459807|4.567800|3.365464|2.992942|3.180988|4.066413|4.454883|4.575213|4.271259|0.301872|0.301011|0.500000|
|5.488987|9.069883|17.721995|7.010790|5.175106|4.001573|4.150991|5.030896|6.800587|5.125760|4.605679|3.961570|0.129188|0.128031|0.144073|0.500000|
|7.046986|9.096843|17.705720|5.495019|4.355783|3.305492|3.186885|3.580603|4.631641|4.251666|4.188927|3.844704|0.154726|0.151481|0.223331|0.289477|0.500000|
|6.490908|6.775480|4.859037|8.819370|17.556086|8.848595|5.528229|4.903235|5.537036|6.206844|4.583553|3.672463|0.222879|0.161771|0.135292|0.120960|0.113273|0.500000|
|5.467969|7.099658|5.824035|9.014774|17.540438|8.888319|6.565489|5.887113|6.288699|5.493959|4.066618|3.300332|0.166506|0.127545|0.124115|0.156520|0.129121|0.303511|0.500000|
|3.893757|4.336485|3.517683|6.309885|8.776905|17.507389|8.923542|6.304563|5.668427|6.280362|4.369119|3.470420|0.114908|0.108193|0.088837|0.096068|0.082874|0.220780|0.174692|0.500000|
|3.591139|4.090652|3.504623|5.468634|8.881844|17.541250|8.909682|5.765980|4.886769|4.622586|3.436786|2.835938|0.108815|0.093852|0.084531|0.097900|0.083182|0.208313|0.224494|0.305697|0.500000|
|2.942931|3.528809|3.229317|4.746341|5.478079|8.562954|17.692912|9.156398|5.531425|4.582419|3.446463|2.855431|0.082607|0.079107|0.071348|0.096574|0.076132|0.122259|0.142216|0.194806|0.216510|0.500000|
|3.165375|4.069452|3.923682|5.416077|4.837017|5.504505|9.139802|17.695519|8.659558|5.623305|4.328939|3.540921|0.083257|0.085739|0.077613|0.125666|0.089805|0.106740|0.126321|0.133459|0.126413|0.219944|0.500000|
|4.619308|6.886552|6.786244|8.641355|5.491048|4.810077|5.658515|8.726582|17.734615|8.670320|7.047358|5.381831|0.110730|0.124156|0.111459|0.224350|0.140206|0.122516|0.140918|0.119329|0.108121|0.124510|0.214414|0.500000|
|4.723886|5.458639|4.212191|8.591324|6.912454|7.000010|6.507292|6.993919|8.625585|17.716531|8.989840|5.934022|0.124263|0.143844|0.104746|0.113038|0.096706|0.171408|0.140754|0.224692|0.140142|0.138432|0.149462|0.173056|0.500000|
|4.135584|4.140709|3.707399|4.064084|3.156620|2.835422|2.819620|3.222578|4.101513|5.156924|8.487118|18.028687|0.096469|0.139511|0.106861|0.095346|0.096098|0.086004|0.078197|0.081252|0.068139|0.068722|0.083865|0.119774|0.125204|0.500000|
462.146785
-2416.161660
888.968722
-67.339675
-1132.385828
669.945668
-462.440160
2.000635
4037FFFFFFFFFFF8
4191978DFFFFFFFD
412A2EF711DC476D
40B2D40000000000
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410B4F3FFFFFFFFE