Version2.5
2022-04-06T15:49:10Z
10.1021/ja902302h
Gaussian16
RevisionB.01
RPOIRIER
18-Feb-2022
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
GDB_13 Smiles: C=CCC#CC(CCC#C)C#C
RHF
6-31G(d)
(6D,7F)
C=CCC#CC(CCC#C)C#C
C1[X(C12H12)]
66
C1
204
C=CCC#CC(CCC#C)C#C
C=CCC#CC(CCC#C)C#C
C=CCC#CC(CCC#C)C#C
InChIKey=VQSJGXLOQOHXLO-UHFFFAOYSA-N
InChI=1S/C12H12/c1-4-7-9-11-12(6-3)10-8-5-2/h2-4,12H,1,7-8,10H2
InChI=1/C12H12/c1-4-7-9-11-12(6-3)10-8-5-2/h2-4,12H,1,7-8,10H2
C=CCC#CC(CCC#C)C#C
C01[X(C12H12)]
66
C1
204
C=CCC#CC(CCC#C)C#C
CCCCC[C@@H](CCCC)CC
CCCCC[C@H](CC)CCCC
InChIKey=BCQLAHKMMOGIIS-GFCCVEGCSA-N
InChI=1S/C12H26/c1-4-7-9-11-12(6-3)10-8-5-2/h12H,4-11H2,1-3H3/t12-/m1/s1
InChI=1/C12H26/c1-4-7-9-11-12(6-3)10-8-5-2/h12H,4-11H2,1-3H3/t12-/m1/s1
4.608360916804D+02
-2.170873811393D+03
548.7197845677
-461.1889068
1-A
3550.8879
42
162
204
|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|
0.17447 0.19693 0.20055 0.22750 0.23147 0.24125 0.25610 0.26406 0.26695 0.27626 0.27733 0.28009 0.28764 0.29745 0.30023 0.32151 0.35098 0.35595 0.37160 0.39786 0.41230 0.42356 0.46234 0.46524 0.49963 0.51708 0.53653 0.61990 0.62663 0.63331 0.64096 0.67489 0.70369 0.72100 0.72849 0.74719 0.75949 0.76619 0.78099 0.78208 0.80966 0.83369 0.84736 0.86837 0.88894 0.90757 0.91782 0.93765 0.94197 0.95273 0.96900 0.96991 0.98010 0.99629 1.00179 1.02704 1.05115 1.06519 1.10174 1.11024 1.11592 1.13438 1.13594 1.14689 1.15044 1.16174 1.16786 1.17732 1.18705 1.20090 1.21297 1.23015 1.23402 1.25308 1.30412 1.32634 1.37812 1.41037 1.44718 1.50079 1.52760 1.54723 1.56532 1.58346 1.62705 1.64836 1.68455 1.73935 1.77074 1.77917 1.79056 1.79827 1.81897 1.82145 1.82999 1.84237 1.86197 1.87512 1.90932 1.91567 1.95674 1.97659 2.01188 2.02841 2.05443 2.09986 2.12217 2.18363 2.18827 2.19822 2.23121 2.24824 2.26185 2.28083 2.28323 2.30373 2.32029 2.35255 2.36202 2.37372 2.37847 2.38447 2.44122 2.48311 2.53911 2.56270 2.58402 2.60771 2.64179 2.68556 2.71248 2.74797 2.79463 2.80942 2.86759 2.89115 2.99033 3.00206 3.03630 3.07969 3.11697 3.13259 3.14925 3.22069 3.25514 3.32045 3.38232 3.78422 3.81857 3.95864 4.54437 4.57136 4.60555 4.63878 4.68213 4.74870 4.78296 4.82942 4.94139 5.12568 5.15836 5.36441
14.56750
-0.6239 0.0920 0.1468
0.6475
|XX|YY|ZZ|XY|XZ|YZ|
-67.4692 -66.7080 -69.6617 2.0040 -1.3692 -0.5258
|XX|YY|ZZ|XY|XZ|YZ|
0.4771 1.2383 -1.7154 2.0040 -1.3692 -0.5258
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-29.1294 -1.6028 1.9527 22.7767 -10.8454 2.2104 -3.0013 2.7311 -21.5293 0.2170
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-3680.3402 -967.8235 -180.1024 -34.4321 -89.7888 -14.1063 -35.3961 6.1436 -1.6516 -637.8489 -628.0815 -207.1147 19.7731 -52.1886 19.9006
0
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156.09390
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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|
5.4192 39.7878 64.5911 78.7043 98.5205 116.3761 139.8461 208.5665 233.1095 292.2454 317.8707 394.5791 398.6803 426.8249 457.2344 529.7469 571.9857 591.5768 658.4649 718.9978 791.9497 803.6669 804.8367 810.7991 823.8941 888.7510 949.0921 998.9827 1018.3924 1024.8133 1078.6013 1119.6807 1141.2620 1146.2582 1165.5588 1229.8658 1236.9794 1303.0583 1364.7140 1394.0805 1432.6584 1435.9432 1466.8265 1467.6171 1479.2971 1544.1791 1593.0669 1616.5569 1627.7072 1640.0167 1879.3293 2414.2245 2415.0493 2563.2712 3203.5785 3204.5015 3213.6670 3243.8268 3251.8804 3262.3729 3294.2939 3327.9569 3348.9535 3409.7771 3664.0884 3664.3066
2.8665 4.8181 3.5098 2.4521 3.1355 3.5531 2.9260 3.0898 3.4217 3.7602 4.5451 4.6130 2.8303 2.5234 4.0397 4.5874 2.5679 5.1362 3.2781 2.3574 1.2798 1.2977 1.3062 1.3043 1.4997 3.0562 2.4990 1.7125 2.2183 3.1716 1.3322 2.8843 1.1619 3.0158 2.3955 1.9469 2.3225 1.2224 1.1876 1.2069 1.1695 1.2682 1.3616 1.3869 1.3432 1.5462 1.1965 1.0932 1.0812 1.0937 4.2795 5.7070 5.6889 11.9360 1.0647 1.0823 1.0665 1.0615 1.0987 1.0974 1.1070 1.0607 1.0952 1.1161 1.1706 1.1703
0.0000 0.0045 0.0086 0.0089 0.0179 0.0284 0.0337 0.0792 0.1095 0.1892 0.2706 0.4232 0.2650 0.2709 0.4976 0.7585 0.4950 1.0590 0.8374 0.7180 0.4729 0.4938 0.4985 0.5052 0.5998 1.4223 1.3263 1.0069 1.3555 1.9625 0.9132 2.1305 0.8916 2.3346 1.9174 1.7351 2.0938 1.2229 1.3032 1.3819 1.4143 1.5406 1.7261 1.7600 1.7318 2.1723 1.7891 1.6831 1.6877 1.7332 8.9054 19.5982 19.5493 46.2061 6.4378 6.5479 6.4892 6.5807 6.8453 6.8813 7.0782 6.9212 7.2370 7.6457 9.2596 9.2586
0.0254 0.1559 0.0118 0.4623 0.1958 0.1314 0.5566 1.5467 0.8611 1.7268 0.8950 5.6302 10.0177 2.1206 4.3932 4.5103 2.7158 1.8039 24.8187 9.6064 49.6770 35.4899 63.9704 43.3047 1.6254 1.7921 5.3996 1.1454 9.2446 0.5311 51.0669 0.7102 12.1657 8.5597 2.4716 11.6437 2.9579 2.9385 0.7175 4.4156 2.6347 11.0619 10.5862 22.9350 33.9889 2.7304 4.5626 3.1071 0.6631 2.5919 7.3057 1.6912 0.1213 1.5128 24.8066 5.8741 22.8765 21.0445 13.2201 4.5505 31.7816 17.3958 7.1414 22.5175 81.7173 38.3111
0.9854 4.4761 4.5896 1.2663 6.7403 5.0524 8.8515 1.3681 5.8200 6.4544 4.3199 10.8610 10.4402 4.0033 11.8103 4.9803 9.1654 9.9410 2.0745 11.5700 2.4369 3.3942 3.1171 3.2855 3.3759 7.1164 4.7673 5.5440 11.2654 1.7842 2.4418 18.1416 4.3480 17.1885 8.4859 0.8758 1.1748 4.7172 10.8997 2.1744 9.9031 17.9796 26.4648 22.9451 8.2794 2.4302 12.3485 14.3288 19.9848 4.0292 32.8763 162.8504 95.9122 268.7081 138.8705 73.5715 142.1472 54.7837 80.4576 80.3362 12.6715 62.7735 94.6848 79.0370 20.9984 45.0038
0.7443 0.7370 0.7448 0.7499 0.7427 0.7372 0.7448 0.5045 0.7482 0.7258 0.3007 0.6333 0.7443 0.6398 0.7439 0.6293 0.7423 0.7483 0.7495 0.7498 0.7498 0.7037 0.7388 0.7456 0.3579 0.5496 0.4014 0.0913 0.1928 0.7291 0.6681 0.3924 0.6515 0.4457 0.3921 0.1461 0.4230 0.4022 0.7229 0.5520 0.7052 0.4045 0.2423 0.7343 0.6921 0.6059 0.6095 0.6051 0.7356 0.3322 0.2034 0.1925 0.4614 0.3081 0.1130 0.2118 0.1162 0.1841 0.6067 0.6154 0.7258 0.1330 0.2738 0.6225 0.6580 0.1163
0.8534 0.8486 0.8537 0.8571 0.8524 0.8487 0.8538 0.6706 0.8560 0.8411 0.4624 0.7755 0.8534 0.7803 0.8532 0.7725 0.8521 0.8560 0.8568 0.8570 0.8570 0.8261 0.8498 0.8543 0.5271 0.7093 0.5728 0.1673 0.3233 0.8433 0.8010 0.5636 0.7890 0.6166 0.5633 0.2549 0.5945 0.5737 0.8392 0.7114 0.8271 0.5760 0.3901 0.8468 0.8180 0.7546 0.7574 0.7540 0.8477 0.4988 0.3381 0.3228 0.6314 0.4710 0.2030 0.3496 0.2081 0.3110 0.7552 0.7619 0.8411 0.2347 0.4299 0.7673 0.7938 0.2084
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
6 6 6 6 6 6 6 6 6 6 6 6 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
1523.25551 4714.32136 5984.35656
0.99994 0.01126 0.00045 -0.01126 0.99994 0.00083 -0.00044 -0.00083 1.00000
1
0.05686 0.01837 0.01447
1.18479 0.38282 0.30158
7.80 57.25 92.93 113.24 141.75 167.44 201.21 300.08 335.39 420.48 457.35 567.71 573.61 614.11 657.86 762.19 822.96 851.15 947.38 1034.48 1139.44 1156.30 1157.98 1166.56 1185.40 1278.71 1365.53 1437.31 1465.24 1474.48 1551.87 1610.97 1642.02 1649.21 1676.98 1769.50 1779.74 1874.81 1963.52 2005.77 2061.28 2066.00 2110.44 2111.57 2128.38 2221.73 2292.07 2325.86 2341.91 2359.62 2703.94 3473.53 3474.72 3687.98 4609.23 4610.56 4623.75 4667.14 4678.73 4693.83 4739.75 4788.19 4818.40 4905.91 5271.81 5272.12
0.209827
0.222767
0.223711
0.166741
-460.979080
-460.966140
-460.965196
-461.022166
1.910783D-04
MUNgauss
RevisionA2.1
retrievium
06-Apr-2022
GDB_13 Smiles: C=CCC#CC(CCC#C)C#C
RHF
6-31G(d)
(6D,10F)
C1
156.093900
|X|Y|Z|
50.868987 28.719998 11.763966
25.806578
0
|36.858105|
|14.463262|36.858105|
|7.611348|12.615999|36.858105|
|5.352408|7.678625|12.918032|36.858105|
|4.158328|5.404357|7.156508|16.045435|36.858105|
|3.213453|3.880919|4.602832|7.150531|12.897367|36.858105|
|3.106109|3.637466|3.899106|5.427695|7.666983|12.334675|36.858105|
|2.495979|2.814622|2.987407|3.839387|4.941824|7.434628|12.420696|36.858105|
|2.338279|2.571593|2.616659|3.193651|3.832360|4.926219|7.650617|12.950156|36.858105|
|2.186733|2.359570|2.345351|2.764711|3.186632|3.822212|5.404881|7.166834|16.047601|36.858105|
|2.757264|3.316080|3.904269|5.462736|7.825927|12.882948|7.601886|6.252483|4.320545|3.434169|36.858105|
|2.436029|2.889990|3.343158|4.316505|5.466995|7.148010|5.382962|4.997924|3.731298|3.069251|16.056092|36.858105|
|17.716749|9.112673|5.466968|4.291913|3.540983|2.865297|2.864173|2.345496|2.248888|2.138254|2.496368|2.232600|0.500000|
|17.692410|9.085694|6.898999|4.911929|3.872744|3.035588|2.887109|2.362541|2.204857|2.061600|2.599605|2.301378|0.289100|0.500000|
|9.174582|17.679535|8.650484|6.839184|5.237092|3.895322|3.773741|2.903068|2.679752|2.468455|3.410836|3.000103|0.219021|0.173599|0.500000|
|6.017743|8.918689|17.520965|9.121435|6.003513|4.140516|3.464199|2.737296|2.398957|2.158788|3.779791|3.360826|0.129852|0.153111|0.205638|0.500000|
|7.248899|8.901656|17.562327|9.065480|5.963612|4.125321|3.502416|2.771324|2.440335|2.199778|3.482837|3.007180|0.142982|0.217193|0.171914|0.303270|0.500000|
|2.979270|3.468987|4.152433|6.015865|9.148048|17.523216|8.868108|6.922210|4.634184|3.629053|9.156325|6.022082|0.073698|0.080469|0.093716|0.103602|0.109450|0.500000|
|3.393239|3.881152|4.049136|5.499928|7.197381|8.888932|17.581824|8.843973|7.004554|5.340285|5.574018|4.208512|0.086864|0.088074|0.109346|0.096353|0.103046|0.213452|0.500000|
|3.191972|3.804848|3.917931|5.284937|6.930529|8.829251|17.586647|8.825392|6.944288|5.295431|6.926149|5.278194|0.083008|0.080278|0.114954|0.098206|0.094659|0.174094|0.303158|0.500000|
|2.310907|2.622996|2.807797|3.565704|4.540008|6.775161|8.812594|17.574834|9.103017|5.984023|6.987063|5.989555|0.060431|0.060663|0.075830|0.073266|0.071928|0.170744|0.173438|0.211414|0.500000|
|2.385038|2.649886|2.860343|3.639297|4.630188|6.848316|8.815578|17.533561|9.109695|5.988535|5.643396|4.568591|0.061872|0.063866|0.074194|0.072638|0.075557|0.209419|0.211002|0.173240|0.303553|0.500000|
|2.044966|2.174300|2.130865|2.449913|2.751261|3.174066|4.223779|5.128066|8.489799|18.026492|2.897261|2.642155|0.056227|0.053630|0.063249|0.054738|0.055806|0.084282|0.118766|0.117900|0.126045|0.126121|0.500000|
|2.193717|2.567138|2.922339|3.579395|4.256670|5.118221|4.209908|4.097554|3.248094|2.753267|8.491700|18.024076|0.056381|0.057731|0.074271|0.083234|0.073716|0.126710|0.095465|0.117515|0.136995|0.105534|0.067076|0.500000|
460.836230
-2170.874446
766.612096
-66.482608
-1009.908728
548.719824
-461.188904
2.000765
3CB6000000000003
419E4BEF3BFFFFFC
413715488F3CF3CC
0
0
0