20
E =   199.000000000000
C        1.8614400000    -0.1391700000    -0.4652700000  0.00    0.0000000    0.0000000    0.0000000
O        1.2178100000     0.6898700000    -1.0535000000  0.00    0.0000000    0.0000000    0.0000000
O        1.5724000000    -1.4515700000    -0.5747800000  0.00    0.0000000    0.0000000    0.0000000
C        3.0155300000     0.0949200000     0.4498000000  0.00    0.0000000    0.0000000    0.0000000
H        3.7147000000     0.7676200000    -0.0422700000  0.00    0.0000000    0.0000000    0.0000000
H        2.6395100000     0.5885200000     1.3470300000  0.00    0.0000000    0.0000000    0.0000000
H        3.5046600000    -0.8359500000     0.7206500000  0.00    0.0000000    0.0000000    0.0000000
O        0.4512900000    -1.6749400000    -1.3990700000  0.00    0.0000000    0.0000000    0.0000000
H        0.2824900000    -0.7817000000    -1.7629300000  0.00    0.0000000    0.0000000    0.0000000
C       -1.8956400000    -0.0843800000     0.0492200000  0.00    0.0000000    0.0000000    0.0000000
C       -2.0347700000     1.0917500000    -0.5716100000  0.00    0.0000000    0.0000000    0.0000000
H       -2.6639600000     1.2072300000    -1.4427700000  0.00    0.0000000    0.0000000    0.0000000
C       -2.6218000000    -1.2070300000    -0.4855700000  0.00    0.0000000    0.0000000    0.0000000
N       -3.1918700000    -2.1177300000    -0.8874400000  0.00    0.0000000    0.0000000    0.0000000
C       -1.3670400000     2.2656700000    -0.1043400000  0.00    0.0000000    0.0000000    0.0000000
N       -0.8524600000     3.2221000000     0.2664100000  0.00    0.0000000    0.0000000    0.0000000
C       -1.0595800000    -0.3498600000     1.2598400000  0.00    0.0000000    0.0000000    0.0000000
H       -0.4788800000     0.5296300000     1.5282800000  0.00    0.0000000    0.0000000    0.0000000
H       -1.7015800000    -0.6240500000     2.0978100000  0.00    0.0000000    0.0000000    0.0000000
H       -0.3922700000    -1.1909300000     1.0704700000  0.00    0.0000000    0.0000000    0.0000000
20
E =   198.000000000000
C        1.8619400000    -0.1376300000    -0.4712200000  0.00    0.0000000    0.0000000    0.0000000
O        1.2242400000     0.6920900000    -1.0673600000  0.00    0.0000000    0.0000000    0.0000000
O        1.5676500000    -1.4513600000    -0.5738600000  0.00    0.0000000    0.0000000    0.0000000
C        3.0127700000     0.0948000000     0.4488900000  0.00    0.0000000    0.0000000    0.0000000
H        3.6905800000     0.8054500000    -0.0164200000  0.00    0.0000000    0.0000000    0.0000000
H        2.6259300000     0.5397100000     1.3653900000  0.00    0.0000000    0.0000000    0.0000000
H        3.5280000000    -0.8311100000     0.6830900000  0.00    0.0000000    0.0000000    0.0000000
O        0.4493500000    -1.6750100000    -1.4021800000  0.00    0.0000000    0.0000000    0.0000000
H        0.2859100000    -0.7838300000    -1.7747200000  0.00    0.0000000    0.0000000    0.0000000
C       -1.8950700000    -0.0829500000     0.0507100000  0.00    0.0000000    0.0000000    0.0000000
C       -2.0355300000     1.0960800000    -0.5643100000  0.00    0.0000000    0.0000000    0.0000000
H       -2.6665400000     1.2157600000    -1.4336400000  0.00    0.0000000    0.0000000    0.0000000
C       -2.6220300000    -1.2032200000    -0.4880500000  0.00    0.0000000    0.0000000    0.0000000
N       -3.1927900000    -2.1120400000    -0.8933200000  0.00    0.0000000    0.0000000    0.0000000
C       -1.3659800000     2.2674700000    -0.0930800000  0.00    0.0000000    0.0000000    0.0000000
N       -0.8490500000     3.2215400000     0.2809400000  0.00    0.0000000    0.0000000    0.0000000
C       -1.0567400000    -0.3539200000     1.2585500000  0.00    0.0000000    0.0000000    0.0000000
H       -0.4784300000     0.5255900000     1.5322600000  0.00    0.0000000    0.0000000    0.0000000
H       -1.6969700000    -0.6356100000     2.0953700000  0.00    0.0000000    0.0000000    0.0000000
H       -0.3872500000    -1.1918200000     1.0629400000  0.00    0.0000000    0.0000000    0.0000000
20
E =   197.000000000000
C        1.8605900000    -0.1383000000    -0.4604900000  0.00    0.0000000    0.0000000    0.0000000
O        1.2029400000     0.6990500000    -1.0213900000  0.00    0.0000000    0.0000000    0.0000000
O        1.5846700000    -1.4506400000    -0.6028000000  0.00    0.0000000    0.0000000    0.0000000
C        3.0167700000     0.0839200000     0.4551900000  0.00    0.0000000    0.0000000    0.0000000
H        3.6923000000     0.8001000000    -0.0058600000  0.00    0.0000000    0.0000000    0.0000000
H        2.6334000000     0.5196200000     1.3773200000  0.00    0.0000000    0.0000000    0.0000000
H        3.5339000000    -0.8441100000     0.6772800000  0.00    0.0000000    0.0000000    0.0000000
O        0.4555900000    -1.6640600000    -1.4194900000  0.00    0.0000000    0.0000000    0.0000000
H        0.2740500000    -0.7613500000    -1.7586500000  0.00    0.0000000    0.0000000    0.0000000
C       -1.8946900000    -0.0838600000     0.0485200000  0.00    0.0000000    0.0000000    0.0000000
C       -2.0409000000     1.0921000000    -0.5712400000  0.00    0.0000000    0.0000000    0.0000000
H       -2.6739900000     1.2050900000    -1.4399800000  0.00    0.0000000    0.0000000    0.0000000
C       -2.6184200000    -1.2092300000    -0.4841900000  0.00    0.0000000    0.0000000    0.0000000
N       -3.1863700000    -2.1221400000    -0.8843500000  0.00    0.0000000    0.0000000    0.0000000
C       -1.3764300000     2.2691000000    -0.1065600000  0.00    0.0000000    0.0000000    0.0000000
N       -0.8653200000     3.2284000000     0.2618200000  0.00    0.0000000    0.0000000    0.0000000
C       -1.0524500000    -0.3470800000     1.2554200000  0.00    0.0000000    0.0000000    0.0000000
H       -0.4826500000     0.5376700000     1.5288800000  0.00    0.0000000    0.0000000    0.0000000
H       -1.6882000000    -0.6364100000     2.0926800000  0.00    0.0000000    0.0000000    0.0000000
H       -0.3748100000    -1.1778700000     1.0578900000  0.00    0.0000000    0.0000000    0.0000000
20
E =   196.000000000000
C        1.8690300000    -0.1334000000    -0.4657600000  0.00    0.0000000    0.0000000    0.0000000
O        1.2319900000     0.7123700000    -1.0382200000  0.00    0.0000000    0.0000000    0.0000000
O        1.5732100000    -1.4421000000    -0.6047200000  0.00    0.0000000    0.0000000    0.0000000
C        3.0179500000     0.0713900000     0.4631800000  0.00    0.0000000    0.0000000    0.0000000
H        3.7050700000     0.7844100000     0.0146700000  0.00    0.0000000    0.0000000    0.0000000
H        2.6302500000     0.5025700000     1.3859200000  0.00    0.0000000    0.0000000    0.0000000
H        3.5234300000    -0.8636400000     0.6822100000  0.00    0.0000000    0.0000000    0.0000000
O        0.4570500000    -1.6421000000    -1.4418400000  0.00    0.0000000    0.0000000    0.0000000
H        0.2784100000    -0.7397000000    -1.7684400000  0.00    0.0000000    0.0000000    0.0000000
C       -1.8941800000    -0.0871900000     0.0495900000  0.00    0.0000000    0.0000000    0.0000000
C       -2.0529000000     1.0861400000    -0.5720300000  0.00    0.0000000    0.0000000    0.0000000
H       -2.6890600000     1.1916800000    -1.4394100000  0.00    0.0000000    0.0000000    0.0000000
C       -2.6082200000    -1.2207000000    -0.4787300000  0.00    0.0000000    0.0000000    0.0000000
N       -3.1679600000    -2.1402800000    -0.8748500000  0.00    0.0000000    0.0000000    0.0000000
C       -1.3992900000     2.2699000000    -0.1093100000  0.00    0.0000000    0.0000000    0.0000000
N       -0.8960600000     3.2335600000     0.2585800000  0.00    0.0000000    0.0000000    0.0000000
C       -1.0480600000    -0.3391400000     1.2561700000  0.00    0.0000000    0.0000000    0.0000000
H       -0.4777100000     0.5485500000     1.5198200000  0.00    0.0000000    0.0000000    0.0000000
H       -1.6820500000    -0.6201500000     2.0979800000  0.00    0.0000000    0.0000000    0.0000000
H       -0.3709000000    -1.1721700000     1.0651900000  0.00    0.0000000    0.0000000    0.0000000
20
E =   195.000000000000
C        1.8705900000    -0.1301400000    -0.4574800000  0.00    0.0000000    0.0000000    0.0000000
O        1.2411800000     0.7243000000    -1.0256200000  0.00    0.0000000    0.0000000    0.0000000
O        1.5633900000    -1.4361400000    -0.6024300000  0.00    0.0000000    0.0000000    0.0000000
C        3.0252500000     0.0593000000     0.4675000000  0.00    0.0000000    0.0000000    0.0000000
H        3.7192500000     0.7641900000     0.0169500000  0.00    0.0000000    0.0000000    0.0000000
H        2.6465400000     0.4941100000     1.3921700000  0.00    0.0000000    0.0000000    0.0000000
H        3.5202100000    -0.8819700000     0.6834400000  0.00    0.0000000    0.0000000    0.0000000
O        0.4364800000    -1.6221400000    -1.4279500000  0.00    0.0000000    0.0000000    0.0000000
H        0.3036800000    -0.7219400000    -1.8015500000  0.00    0.0000000    0.0000000    0.0000000
C       -1.8948900000    -0.0891500000     0.0488300000  0.00    0.0000000    0.0000000    0.0000000
C       -2.0640200000     1.0818600000    -0.5742000000  0.00    0.0000000    0.0000000    0.0000000
H       -2.7024800000     1.1809000000    -1.4405900000  0.00    0.0000000    0.0000000    0.0000000
C       -2.6015300000    -1.2287000000    -0.4763600000  0.00    0.0000000    0.0000000    0.0000000
N       -3.1568500000    -2.1522500000    -0.8693500000  0.00    0.0000000    0.0000000    0.0000000
C       -1.4192700000     2.2714800000    -0.1144500000  0.00    0.0000000    0.0000000    0.0000000
N       -0.9233300000     3.2398400000     0.2508600000  0.00    0.0000000    0.0000000    0.0000000
C       -1.0452800000    -0.3330500000     1.2543400000  0.00    0.0000000    0.0000000    0.0000000
H       -0.4843800000     0.5603100000     1.5187000000  0.00    0.0000000    0.0000000    0.0000000
H       -1.6750600000    -0.6227300000     2.0962400000  0.00    0.0000000    0.0000000    0.0000000
H       -0.3594800000    -1.1580700000     1.0609600000  0.00    0.0000000    0.0000000    0.0000000
20
E =   194.000000000000
C        1.8714900000    -0.1337800000    -0.4522900000  0.00    0.0000000    0.0000000    0.0000000
O        1.2277200000     0.7260500000    -0.9951300000  0.00    0.0000000    0.0000000    0.0000000
O        1.5783500000    -1.4389200000    -0.6247100000  0.00    0.0000000    0.0000000    0.0000000
C        3.0279000000     0.0539000000     0.4721300000  0.00    0.0000000    0.0000000    0.0000000
H        3.7253000000     0.7529900000     0.0176200000  0.00    0.0000000    0.0000000    0.0000000
H        2.6534600000     0.4965600000     1.3944400000  0.00    0.0000000    0.0000000    0.0000000
H        3.5206500000    -0.8891200000     0.6909000000  0.00    0.0000000    0.0000000    0.0000000
O        0.4586300000    -1.6143900000    -1.4614700000  0.00    0.0000000    0.0000000    0.0000000
H        0.2818200000    -0.7024000000    -1.7529600000  0.00    0.0000000    0.0000000    0.0000000
C       -1.8959600000    -0.0908400000     0.0467200000  0.00    0.0000000    0.0000000    0.0000000
C       -2.0689500000     1.0774000000    -0.5809700000  0.00    0.0000000    0.0000000    0.0000000
H       -2.7079000000     1.1707600000    -1.4478000000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5992100000    -1.2348400000    -0.4737300000  0.00    0.0000000    0.0000000    0.0000000
N       -3.1514500000    -2.1618700000    -0.8638100000  0.00    0.0000000    0.0000000    0.0000000
C       -1.4284200000     2.2714900000    -0.1260900000  0.00    0.0000000    0.0000000    0.0000000
N       -0.9370300000     3.2439000000     0.2355100000  0.00    0.0000000    0.0000000    0.0000000
C       -1.0439400000    -0.3275000000     1.2522100000  0.00    0.0000000    0.0000000    0.0000000
H       -0.4905300000     0.5705000000     1.5164300000  0.00    0.0000000    0.0000000    0.0000000
H       -1.6708300000    -0.6230200000     2.0942200000  0.00    0.0000000    0.0000000    0.0000000
H       -0.3510800000    -1.1468800000     1.0587600000  0.00    0.0000000    0.0000000    0.0000000
20
E =   193.000000000000
C        1.8745800000    -0.1244700000    -0.4414300000  0.00    0.0000000    0.0000000    0.0000000
O        1.2296700000     0.7442200000    -0.9734700000  0.00    0.0000000    0.0000000    0.0000000
O        1.5804900000    -1.4286800000    -0.6348500000  0.00    0.0000000    0.0000000    0.0000000
C        3.0342400000     0.0394100000     0.4807000000  0.00    0.0000000    0.0000000    0.0000000
H        3.7445600000     0.7277600000     0.0269600000  0.00    0.0000000    0.0000000    0.0000000
H        2.6672900000     0.4822600000     1.4060800000  0.00    0.0000000    0.0000000    0.0000000
H        3.5074200000    -0.9131500000     0.6923900000  0.00    0.0000000    0.0000000    0.0000000
O        0.4544800000    -1.5952100000    -1.4673100000  0.00    0.0000000    0.0000000    0.0000000
H        0.2880100000    -0.6769500000    -1.7800500000  0.00    0.0000000    0.0000000    0.0000000
C       -1.8968600000    -0.0931300000     0.0468800000  0.00    0.0000000    0.0000000    0.0000000
C       -2.0796300000     1.0716200000    -0.5841600000  0.00    0.0000000    0.0000000    0.0000000
H       -2.7235700000     1.1576500000    -1.4479700000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5963500000    -1.2430000000    -0.4654300000  0.00    0.0000000    0.0000000    0.0000000
N       -3.1446200000    -2.1753700000    -0.8468900000  0.00    0.0000000    0.0000000    0.0000000
C       -1.4465400000     2.2722900000    -0.1367600000  0.00    0.0000000    0.0000000    0.0000000
N       -0.9635100000     3.2513200000     0.2174400000  0.00    0.0000000    0.0000000    0.0000000
C       -1.0385400000    -0.3213300000     1.2494900000  0.00    0.0000000    0.0000000    0.0000000
H       -0.4886400000     0.5803500000     1.5084300000  0.00    0.0000000    0.0000000    0.0000000
H       -1.6604100000    -0.6179700000     2.0948500000  0.00    0.0000000    0.0000000    0.0000000
H       -0.3420700000    -1.1376100000     1.0550900000  0.00    0.0000000    0.0000000    0.0000000
20
E =   192.000000000000
C        1.8789000000    -0.1275400000    -0.4393500000  0.00    0.0000000    0.0000000    0.0000000
O        1.2363600000     0.7528300000    -0.9459900000  0.00    0.0000000    0.0000000    0.0000000
O        1.5803100000    -1.4221300000    -0.6606000000  0.00    0.0000000    0.0000000    0.0000000
C        3.0386800000     0.0238800000     0.4867600000  0.00    0.0000000    0.0000000    0.0000000
H        3.7603500000     0.6998600000     0.0307500000  0.00    0.0000000    0.0000000    0.0000000
H        2.6725200000     0.4867300000     1.4033900000  0.00    0.0000000    0.0000000    0.0000000
H        3.5006000000    -0.9329700000     0.7137800000  0.00    0.0000000    0.0000000    0.0000000
O        0.4531200000    -1.5653300000    -1.4940400000  0.00    0.0000000    0.0000000    0.0000000
H        0.2831900000    -0.6420000000    -1.7657500000  0.00    0.0000000    0.0000000    0.0000000
C       -1.8974100000    -0.0968300000     0.0473400000  0.00    0.0000000    0.0000000    0.0000000
C       -2.0877800000     1.0647300000    -0.5877500000  0.00    0.0000000    0.0000000    0.0000000
H       -2.7353300000     1.1440700000    -1.4496300000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5943800000    -1.2515800000    -0.4580000000  0.00    0.0000000    0.0000000    0.0000000
N       -3.1416600000    -2.1870000000    -0.8341400000  0.00    0.0000000    0.0000000    0.0000000
C       -1.4601200000     2.2707600000    -0.1469200000  0.00    0.0000000    0.0000000    0.0000000
N       -0.9824600000     3.2545800000     0.2014400000  0.00    0.0000000    0.0000000    0.0000000
C       -1.0336000000    -0.3165600000     1.2477000000  0.00    0.0000000    0.0000000    0.0000000
H       -0.4875100000     0.5888600000     1.5019300000  0.00    0.0000000    0.0000000    0.0000000
H       -1.6506500000    -0.6148400000     2.0959600000  0.00    0.0000000    0.0000000    0.0000000
H       -0.3331400000    -1.1295300000     1.0531300000  0.00    0.0000000    0.0000000    0.0000000
20
E =   191.000000000000
C        1.8833400000    -0.1159600000    -0.4349400000  0.00    0.0000000    0.0000000    0.0000000
O        1.2525200000     0.7765000000    -0.9446700000  0.00    0.0000000    0.0000000    0.0000000
O        1.5710200000    -1.4105800000    -0.6615100000  0.00    0.0000000    0.0000000    0.0000000
C        3.0437600000     0.0099400000     0.4939000000  0.00    0.0000000    0.0000000    0.0000000
H        3.7777100000     0.6672200000     0.0399800000  0.00    0.0000000    0.0000000    0.0000000
H        2.6928700000     0.4723900000     1.4138600000  0.00    0.0000000    0.0000000    0.0000000
H        3.4831700000    -0.9561700000     0.7133800000  0.00    0.0000000    0.0000000    0.0000000
O        0.4476400000    -1.5382800000    -1.5034500000  0.00    0.0000000    0.0000000    0.0000000
H        0.2888200000    -0.6092000000    -1.7788300000  0.00    0.0000000    0.0000000    0.0000000
C       -1.8993800000    -0.1006400000     0.0486600000  0.00    0.0000000    0.0000000    0.0000000
C       -2.0985600000     1.0575100000    -0.5897900000  0.00    0.0000000    0.0000000    0.0000000
H       -2.7491200000     1.1298500000    -1.4500600000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5913300000    -1.2611700000    -0.4501900000  0.00    0.0000000    0.0000000    0.0000000
N       -3.1346500000    -2.2010800000    -0.8209200000  0.00    0.0000000    0.0000000    0.0000000
C       -1.4770100000     2.2690800000    -0.1552800000  0.00    0.0000000    0.0000000    0.0000000
N       -1.0052500000     3.2575900000     0.1880600000  0.00    0.0000000    0.0000000    0.0000000
C       -1.0298900000    -0.3118100000     1.2464500000  0.00    0.0000000    0.0000000    0.0000000
H       -0.4891100000     0.5976900000     1.4969500000  0.00    0.0000000    0.0000000    0.0000000
H       -1.6415200000    -0.6123600000     2.0977500000  0.00    0.0000000    0.0000000    0.0000000
H       -0.3250100000    -1.1205200000     1.0506600000  0.00    0.0000000    0.0000000    0.0000000
20
E =   190.000000000000
C        1.8836400000    -0.1150700000    -0.4268200000  0.00    0.0000000    0.0000000    0.0000000
O        1.2433100000     0.7865200000    -0.9010700000  0.00    0.0000000    0.0000000    0.0000000
O        1.5779500000    -1.4010100000    -0.6924600000  0.00    0.0000000    0.0000000    0.0000000
C        3.0498800000    -0.0066000000     0.4968500000  0.00    0.0000000    0.0000000    0.0000000
H        3.7862300000     0.6608700000     0.0497700000  0.00    0.0000000    0.0000000    0.0000000
H        2.6995100000     0.4446600000     1.4255500000  0.00    0.0000000    0.0000000    0.0000000
H        3.4904100000    -0.9789600000     0.6988500000  0.00    0.0000000    0.0000000    0.0000000
O        0.4490800000    -1.5098300000    -1.5292200000  0.00    0.0000000    0.0000000    0.0000000
H        0.2829300000    -0.5757700000    -1.7716900000  0.00    0.0000000    0.0000000    0.0000000
C       -1.9000500000    -0.1028900000     0.0497400000  0.00    0.0000000    0.0000000    0.0000000
C       -2.1049500000     1.0516300000    -0.5934900000  0.00    0.0000000    0.0000000    0.0000000
H       -2.7577300000     1.1172500000    -1.4524300000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5885900000    -1.2682900000    -0.4423300000  0.00    0.0000000    0.0000000    0.0000000
N       -3.1284600000    -2.2124700000    -0.8065000000  0.00    0.0000000    0.0000000    0.0000000
C       -1.4878300000     2.2679000000    -0.1666900000  0.00    0.0000000    0.0000000    0.0000000
N       -1.0192900000     3.2602600000     0.1688600000  0.00    0.0000000    0.0000000    0.0000000
C       -1.0280500000    -0.3059300000     1.2469500000  0.00    0.0000000    0.0000000    0.0000000
H       -0.4877200000     0.6055000000     1.4909100000  0.00    0.0000000    0.0000000    0.0000000
H       -1.6379300000    -0.6029800000     2.1008300000  0.00    0.0000000    0.0000000    0.0000000
H       -0.3223400000    -1.1147600000     1.0543800000  0.00    0.0000000    0.0000000    0.0000000
20
E =   189.000000000000
C        1.8906200000    -0.1072200000    -0.4225100000  0.00    0.0000000    0.0000000    0.0000000
O        1.2604000000     0.8061800000    -0.8907500000  0.00    0.0000000    0.0000000    0.0000000
O        1.5711400000    -1.3886400000    -0.6985400000  0.00    0.0000000    0.0000000    0.0000000
C        3.0590700000    -0.0215300000     0.5010500000  0.00    0.0000000    0.0000000    0.0000000
H        3.8121400000     0.6187300000     0.0468300000  0.00    0.0000000    0.0000000    0.0000000
H        2.7243600000     0.4478900000     1.4252900000  0.00    0.0000000    0.0000000    0.0000000
H        3.4729600000    -1.0024900000     0.7113200000  0.00    0.0000000    0.0000000    0.0000000
O        0.4440600000    -1.4781200000    -1.5400000000  0.00    0.0000000    0.0000000    0.0000000
H        0.2868100000    -0.5392600000    -1.7743900000  0.00    0.0000000    0.0000000    0.0000000
C       -1.9035100000    -0.1074900000     0.0495900000  0.00    0.0000000    0.0000000    0.0000000
C       -2.1200500000     1.0454800000    -0.5926300000  0.00    0.0000000    0.0000000    0.0000000
H       -2.7763900000     1.1060200000    -1.4493000000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5842800000    -1.2784600000    -0.4403200000  0.00    0.0000000    0.0000000    0.0000000
N       -3.1182600000    -2.2266800000    -0.8033000000  0.00    0.0000000    0.0000000    0.0000000
C       -1.5104800000     2.2662000000    -0.1674500000  0.00    0.0000000    0.0000000    0.0000000
N       -1.0470200000     3.2613400000     0.1672600000  0.00    0.0000000    0.0000000    0.0000000
C       -1.0256100000    -0.3032600000     1.2437200000  0.00    0.0000000    0.0000000    0.0000000
H       -0.4886000000     0.6113400000     1.4830300000  0.00    0.0000000    0.0000000    0.0000000
H       -1.6305200000    -0.6008800000     2.1008700000  0.00    0.0000000    0.0000000    0.0000000
H       -0.3168100000    -1.1091400000     1.0502200000  0.00    0.0000000    0.0000000    0.0000000
20
E =   188.000000000000
C        1.8983200000    -0.1042500000    -0.4142100000  0.00    0.0000000    0.0000000    0.0000000
O        1.2687100000     0.8190900000    -0.8620400000  0.00    0.0000000    0.0000000    0.0000000
O        1.5731800000    -1.3787400000    -0.7123800000  0.00    0.0000000    0.0000000    0.0000000
C        3.0726900000    -0.0391000000     0.5034800000  0.00    0.0000000    0.0000000    0.0000000
H        3.8343500000     0.5889100000     0.0454300000  0.00    0.0000000    0.0000000    0.0000000
H        2.7509200000     0.4354300000     1.4297200000  0.00    0.0000000    0.0000000    0.0000000
H        3.4718900000    -1.0271100000     0.7099100000  0.00    0.0000000    0.0000000    0.0000000
O        0.4433100000    -1.4488800000    -1.5517700000  0.00    0.0000000    0.0000000    0.0000000
H        0.2876900000    -0.5056300000    -1.7666900000  0.00    0.0000000    0.0000000    0.0000000
C       -1.9077000000    -0.1103300000     0.0482000000  0.00    0.0000000    0.0000000    0.0000000
C       -2.1342700000     1.0387300000    -0.5976100000  0.00    0.0000000    0.0000000    0.0000000
H       -2.7912200000     1.0908700000    -1.4544100000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5783700000    -1.2889500000    -0.4372100000  0.00    0.0000000    0.0000000    0.0000000
N       -3.1039300000    -2.2435100000    -0.7953800000  0.00    0.0000000    0.0000000    0.0000000
C       -1.5353600000     2.2659600000    -0.1759500000  0.00    0.0000000    0.0000000    0.0000000
N       -1.0800800000     3.2658400000     0.1559800000  0.00    0.0000000    0.0000000    0.0000000
C       -1.0281900000    -0.2944900000     1.2429700000  0.00    0.0000000    0.0000000    0.0000000
H       -0.4959600000     0.6243500000     1.4764900000  0.00    0.0000000    0.0000000    0.0000000
H       -1.6311600000    -0.5908300000     2.1019500000  0.00    0.0000000    0.0000000    0.0000000
H       -0.3148100000    -1.0973800000     1.0535200000  0.00    0.0000000    0.0000000    0.0000000
20
E =   187.000000000000
C        1.9094400000    -0.1024200000    -0.4075300000  0.00    0.0000000    0.0000000    0.0000000
O        1.2863200000     0.8309900000    -0.8437600000  0.00    0.0000000    0.0000000    0.0000000
O        1.5727300000    -1.3710300000    -0.7183100000  0.00    0.0000000    0.0000000    0.0000000
C        3.0880800000    -0.0571000000     0.5058900000  0.00    0.0000000    0.0000000    0.0000000
H        3.8591100000     0.5554000000     0.0430800000  0.00    0.0000000    0.0000000    0.0000000
H        2.7797300000     0.4252600000     1.4322600000  0.00    0.0000000    0.0000000    0.0000000
H        3.4703600000    -1.0516700000     0.7121200000  0.00    0.0000000    0.0000000    0.0000000
O        0.4415200000    -1.4227500000    -1.5572600000  0.00    0.0000000    0.0000000    0.0000000
H        0.2920600000    -0.4756900000    -1.7603900000  0.00    0.0000000    0.0000000    0.0000000
C       -1.9129400000    -0.1124200000     0.0470000000  0.00    0.0000000    0.0000000    0.0000000
C       -2.1492100000     1.0322800000    -0.6031500000  0.00    0.0000000    0.0000000    0.0000000
H       -2.8064700000     1.0754700000    -1.4602500000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5744700000    -1.2983100000    -0.4332700000  0.00    0.0000000    0.0000000    0.0000000
N       -3.0939900000    -2.2579500000    -0.7869200000  0.00    0.0000000    0.0000000    0.0000000
C       -1.5619100000     2.2665100000    -0.1855700000  0.00    0.0000000    0.0000000    0.0000000
N       -1.1169400000     3.2721100000     0.1431900000  0.00    0.0000000    0.0000000    0.0000000
C       -1.0319300000    -0.2843600000     1.2424100000  0.00    0.0000000    0.0000000    0.0000000
H       -0.5066800000     0.6395900000     1.4711300000  0.00    0.0000000    0.0000000    0.0000000
H       -1.6324200000    -0.5813400000     2.1029000000  0.00    0.0000000    0.0000000    0.0000000
H       -0.3124000000    -1.0825600000     1.0564200000  0.00    0.0000000    0.0000000    0.0000000
20
E =   186.000000000000
C        1.9199700000    -0.1013000000    -0.4004700000  0.00    0.0000000    0.0000000    0.0000000
O        1.3019400000     0.8423600000    -0.8216100000  0.00    0.0000000    0.0000000    0.0000000
O        1.5731200000    -1.3630900000    -0.7273400000  0.00    0.0000000    0.0000000    0.0000000
C        3.1032200000    -0.0765300000     0.5079400000  0.00    0.0000000    0.0000000    0.0000000
H        3.8826000000     0.5232000000     0.0415600000  0.00    0.0000000    0.0000000    0.0000000
H        2.8075900000     0.4107700000     1.4359800000  0.00    0.0000000    0.0000000    0.0000000
H        3.4702100000    -1.0776000000     0.7111100000  0.00    0.0000000    0.0000000    0.0000000
O        0.4402800000    -1.3952500000    -1.5651000000  0.00    0.0000000    0.0000000    0.0000000
H        0.2959700000    -0.4444800000    -1.7532800000  0.00    0.0000000    0.0000000    0.0000000
C       -1.9191000000    -0.1136200000     0.0469500000  0.00    0.0000000    0.0000000    0.0000000
C       -2.1629600000     1.0261600000    -0.6090000000  0.00    0.0000000    0.0000000    0.0000000
H       -2.8208400000     1.0604900000    -1.4660200000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5735000000    -1.3062500000    -0.4263000000  0.00    0.0000000    0.0000000    0.0000000
N       -3.0871400000    -2.2713700000    -0.7731800000  0.00    0.0000000    0.0000000    0.0000000
C       -1.5841600000     2.2668000000    -0.1985900000  0.00    0.0000000    0.0000000    0.0000000
N       -1.1473800000     3.2781200000     0.1234300000  0.00    0.0000000    0.0000000    0.0000000
C       -1.0364400000    -0.2738900000     1.2426900000  0.00    0.0000000    0.0000000    0.0000000
H       -0.5179700000     0.6548500000     1.4669900000  0.00    0.0000000    0.0000000    0.0000000
H       -1.6343400000    -0.5718700000     2.1046500000  0.00    0.0000000    0.0000000    0.0000000
H       -0.3110600000    -1.0674800000     1.0595900000  0.00    0.0000000    0.0000000    0.0000000
20
E =   185.000000000000
C        1.9287000000    -0.0982900000    -0.3927500000  0.00    0.0000000    0.0000000    0.0000000
O        1.3159800000     0.8560700000    -0.7971700000  0.00    0.0000000    0.0000000    0.0000000
O        1.5714500000    -1.3525000000    -0.7369900000  0.00    0.0000000    0.0000000    0.0000000
C        3.1174700000    -0.0962000000     0.5085500000  0.00    0.0000000    0.0000000    0.0000000
H        3.9056900000     0.4861000000     0.0352400000  0.00    0.0000000    0.0000000    0.0000000
H        2.8389200000     0.3985100000     1.4375600000  0.00    0.0000000    0.0000000    0.0000000
H        3.4656800000    -1.1040300000     0.7100800000  0.00    0.0000000    0.0000000    0.0000000
O        0.4369300000    -1.3641200000    -1.5727900000  0.00    0.0000000    0.0000000    0.0000000
H        0.2996900000    -0.4097600000    -1.7478700000  0.00    0.0000000    0.0000000    0.0000000
C       -1.9254300000    -0.1153400000     0.0484500000  0.00    0.0000000    0.0000000    0.0000000
C       -2.1749500000     1.0196100000    -0.6136700000  0.00    0.0000000    0.0000000    0.0000000
H       -2.8336300000     1.0458900000    -1.4703000000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5748800000    -1.3132900000    -0.4180200000  0.00    0.0000000    0.0000000    0.0000000
N       -3.0853000000    -2.2820100000    -0.7598200000  0.00    0.0000000    0.0000000    0.0000000
C       -1.6009000000     2.2652400000    -0.2120500000  0.00    0.0000000    0.0000000    0.0000000
N       -1.1679500000     3.2808100000     0.1014200000  0.00    0.0000000    0.0000000    0.0000000
C       -1.0412400000    -0.2653000000     1.2442700000  0.00    0.0000000    0.0000000    0.0000000
H       -0.5291900000     0.6677100000     1.4651400000  0.00    0.0000000    0.0000000    0.0000000
H       -1.6366600000    -0.5648000000     2.1074000000  0.00    0.0000000    0.0000000    0.0000000
H       -0.3103500000    -1.0543000000     1.0633200000  0.00    0.0000000    0.0000000    0.0000000
20
E =   184.000000000000
C        1.9322100000    -0.0969500000    -0.3845900000  0.00    0.0000000    0.0000000    0.0000000
O        1.3206500000     0.8679400000    -0.7622800000  0.00    0.0000000    0.0000000    0.0000000
O        1.5688600000    -1.3412000000    -0.7539900000  0.00    0.0000000    0.0000000    0.0000000
C        3.1286500000    -0.1153700000     0.5062700000  0.00    0.0000000    0.0000000    0.0000000
H        3.9230400000     0.4537300000     0.0246600000  0.00    0.0000000    0.0000000    0.0000000
H        2.8668400000     0.3867900000     1.4363800000  0.00    0.0000000    0.0000000    0.0000000
H        3.4629400000    -1.1291800000     0.7055200000  0.00    0.0000000    0.0000000    0.0000000
O        0.4313700000    -1.3299000000    -1.5840400000  0.00    0.0000000    0.0000000    0.0000000
H        0.2979100000    -0.3723300000    -1.7355200000  0.00    0.0000000    0.0000000    0.0000000
C       -1.9320300000    -0.1165700000     0.0495100000  0.00    0.0000000    0.0000000    0.0000000
C       -2.1843200000     1.0145900000    -0.6184000000  0.00    0.0000000    0.0000000    0.0000000
H       -2.8433100000     1.0355200000    -1.4751000000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5754300000    -1.3198200000    -0.4105000000  0.00    0.0000000    0.0000000    0.0000000
N       -3.0750600000    -2.2956400000    -0.7444700000  0.00    0.0000000    0.0000000    0.0000000
C       -1.6102900000     2.2628000000    -0.2236500000  0.00    0.0000000    0.0000000    0.0000000
N       -1.1741500000     3.2793900000     0.0851400000  0.00    0.0000000    0.0000000    0.0000000
C       -1.0466900000    -0.2584000000     1.2455800000  0.00    0.0000000    0.0000000    0.0000000
H       -0.5388700000     0.6776600000     1.4632100000  0.00    0.0000000    0.0000000    0.0000000
H       -1.6405000000    -0.5585100000     2.1095800000  0.00    0.0000000    0.0000000    0.0000000
H       -0.3118300000    -1.0445500000     1.0666900000  0.00    0.0000000    0.0000000    0.0000000
20
E =   183.000000000000
C        1.9464500000    -0.0949400000    -0.3787500000  0.00    0.0000000    0.0000000    0.0000000
O        1.3381000000     0.8772200000    -0.7477100000  0.00    0.0000000    0.0000000    0.0000000
O        1.5737800000    -1.3354100000    -0.7573500000  0.00    0.0000000    0.0000000    0.0000000
C        3.1471700000    -0.1333700000     0.5066100000  0.00    0.0000000    0.0000000    0.0000000
H        3.9495500000     0.4178700000     0.0198200000  0.00    0.0000000    0.0000000    0.0000000
H        2.9014800000     0.3725700000     1.4384600000  0.00    0.0000000    0.0000000    0.0000000
H        3.4622800000    -1.1530200000     0.7033200000  0.00    0.0000000    0.0000000    0.0000000
O        0.4330500000    -1.3118500000    -1.5856000000  0.00    0.0000000    0.0000000    0.0000000
H        0.3038600000    -0.3510200000    -1.7324900000  0.00    0.0000000    0.0000000    0.0000000
C       -1.9385800000    -0.1156900000     0.0502100000  0.00    0.0000000    0.0000000    0.0000000
C       -2.2022700000     1.0123800000    -0.6178100000  0.00    0.0000000    0.0000000    0.0000000
H       -2.8643200000     1.0262700000    -1.4721000000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5757000000    -1.3234200000    -0.4085600000  0.00    0.0000000    0.0000000    0.0000000
N       -3.0752300000    -2.3003300000    -0.7445700000  0.00    0.0000000    0.0000000    0.0000000
C       -1.6380400000     2.2658400000    -0.2277800000  0.00    0.0000000    0.0000000    0.0000000
N       -1.2131700000     3.2878300000     0.0737500000  0.00    0.0000000    0.0000000    0.0000000
C       -1.0499200000    -0.2492400000     1.2446900000  0.00    0.0000000    0.0000000    0.0000000
H       -0.5493100000     0.6910900000     1.4606800000  0.00    0.0000000    0.0000000    0.0000000
H       -1.6398400000    -0.5532400000     2.1100100000  0.00    0.0000000    0.0000000    0.0000000
H       -0.3093400000    -1.0295400000     1.0651800000  0.00    0.0000000    0.0000000    0.0000000
20
E =   182.000000000000
C        1.9571500000    -0.0949000000    -0.3723100000  0.00    0.0000000    0.0000000    0.0000000
O        1.3576100000     0.8872400000    -0.7252400000  0.00    0.0000000    0.0000000    0.0000000
O        1.5712300000    -1.3256200000    -0.7649200000  0.00    0.0000000    0.0000000    0.0000000
C        3.1617000000    -0.1533600000     0.5058500000  0.00    0.0000000    0.0000000    0.0000000
H        3.9686200000     0.3887800000     0.0155400000  0.00    0.0000000    0.0000000    0.0000000
H        2.9283000000     0.3543000000     1.4399300000  0.00    0.0000000    0.0000000    0.0000000
H        3.4647200000    -1.1776300000     0.6982000000  0.00    0.0000000    0.0000000    0.0000000
O        0.4291700000    -1.2793300000    -1.5882200000  0.00    0.0000000    0.0000000    0.0000000
H        0.3102900000    -0.3162100000    -1.7205500000  0.00    0.0000000    0.0000000    0.0000000
C       -1.9466400000    -0.1170200000     0.0493800000  0.00    0.0000000    0.0000000    0.0000000
C       -2.2206100000     1.0075200000    -0.6213700000  0.00    0.0000000    0.0000000    0.0000000
H       -2.8841700000     1.0145300000    -1.4747100000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5727200000    -1.3319200000    -0.4048200000  0.00    0.0000000    0.0000000    0.0000000
N       -3.0605000000    -2.3156800000    -0.7360000000  0.00    0.0000000    0.0000000    0.0000000
C       -1.6625600000     2.2656500000    -0.2357400000  0.00    0.0000000    0.0000000    0.0000000
N       -1.2373700000     3.2889500000     0.0637200000  0.00    0.0000000    0.0000000    0.0000000
C       -1.0545800000    -0.2398600000     1.2425800000  0.00    0.0000000    0.0000000    0.0000000
H       -0.5593800000     0.7043800000     1.4533700000  0.00    0.0000000    0.0000000    0.0000000
H       -1.6408000000    -0.5437200000     2.1105000000  0.00    0.0000000    0.0000000    0.0000000
H       -0.3094500000    -1.0161100000     1.0648100000  0.00    0.0000000    0.0000000    0.0000000
20
E =   181.000000000000
C        1.9711400000    -0.0947600000    -0.3661200000  0.00    0.0000000    0.0000000    0.0000000
O        1.3753400000     0.8944800000    -0.7083400000  0.00    0.0000000    0.0000000    0.0000000
O        1.5763600000    -1.3202600000    -0.7694200000  0.00    0.0000000    0.0000000    0.0000000
C        3.1789000000    -0.1708900000     0.5069400000  0.00    0.0000000    0.0000000    0.0000000
H        3.9913700000     0.3604300000     0.0140600000  0.00    0.0000000    0.0000000    0.0000000
H        2.9573000000     0.3371200000     1.4433900000  0.00    0.0000000    0.0000000    0.0000000
H        3.4684400000    -1.1999100000     0.6950300000  0.00    0.0000000    0.0000000    0.0000000
O        0.4322700000    -1.2592100000    -1.5902400000  0.00    0.0000000    0.0000000    0.0000000
H        0.3173800000    -0.2933400000    -1.7118400000  0.00    0.0000000    0.0000000    0.0000000
C       -1.9534200000    -0.1166000000     0.0477800000  0.00    0.0000000    0.0000000    0.0000000
C       -2.2413300000     1.0043900000    -0.6225000000  0.00    0.0000000    0.0000000    0.0000000
H       -2.9076300000     1.0035800000    -1.4735100000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5691700000    -1.3378600000    -0.4039200000  0.00    0.0000000    0.0000000    0.0000000
N       -3.0496800000    -2.3260600000    -0.7332600000  0.00    0.0000000    0.0000000    0.0000000
C       -1.6959400000     2.2685900000    -0.2393200000  0.00    0.0000000    0.0000000    0.0000000
N       -1.2808400000     3.2964500000     0.0572600000  0.00    0.0000000    0.0000000    0.0000000
C       -1.0569800000    -0.2293900000     1.2386300000  0.00    0.0000000    0.0000000    0.0000000
H       -0.5669500000     0.7187000000     1.4445000000  0.00    0.0000000    0.0000000    0.0000000
H       -1.6390000000    -0.5336800000     2.1092000000  0.00    0.0000000    0.0000000    0.0000000
H       -0.3075500000    -1.0017600000     1.0616800000  0.00    0.0000000    0.0000000    0.0000000
20
E =   180.000000000000
C        1.9843400000    -0.0925000000    -0.3613300000  0.00    0.0000000    0.0000000    0.0000000
O        1.4014200000     0.9062700000    -0.6951700000  0.00    0.0000000    0.0000000    0.0000000
O        1.5731600000    -1.3092000000    -0.7723300000  0.00    0.0000000    0.0000000    0.0000000
C        3.1933800000    -0.1888200000     0.5074900000  0.00    0.0000000    0.0000000    0.0000000
H        4.0111100000     0.3328800000     0.0131500000  0.00    0.0000000    0.0000000    0.0000000
H        2.9823900000     0.3197900000     1.4462200000  0.00    0.0000000    0.0000000    0.0000000
H        3.4696100000    -1.2221300000     0.6911800000  0.00    0.0000000    0.0000000    0.0000000
O        0.4293800000    -1.2272700000    -1.5907500000  0.00    0.0000000    0.0000000    0.0000000
H        0.3270900000    -0.2597200000    -1.7045200000  0.00    0.0000000    0.0000000    0.0000000
C       -1.9604900000    -0.1193700000     0.0471500000  0.00    0.0000000    0.0000000    0.0000000
C       -2.2595900000     0.9974100000    -0.6256400000  0.00    0.0000000    0.0000000    0.0000000
H       -2.9270800000     0.9887200000    -1.4758100000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5656400000    -1.3474300000    -0.4001900000  0.00    0.0000000    0.0000000    0.0000000
N       -3.0373300000    -2.3410500000    -0.7255400000  0.00    0.0000000    0.0000000    0.0000000
C       -1.7238200000     2.2673200000    -0.2466900000  0.00    0.0000000    0.0000000    0.0000000
N       -1.3145300000     3.2988700000     0.0467800000  0.00    0.0000000    0.0000000    0.0000000
C       -1.0608800000    -0.2209500000     1.2368000000  0.00    0.0000000    0.0000000    0.0000000
H       -0.5775300000     0.7314600000     1.4381800000  0.00    0.0000000    0.0000000    0.0000000
H       -1.6388200000    -0.5260800000     2.1098300000  0.00    0.0000000    0.0000000    0.0000000
H       -0.3061600000    -0.9882000000     1.0611900000  0.00    0.0000000    0.0000000    0.0000000
20
E =   179.000000000000
C        1.9951400000    -0.0910600000    -0.3527300000  0.00    0.0000000    0.0000000    0.0000000
O        1.4128600000     0.9149100000    -0.6680900000  0.00    0.0000000    0.0000000    0.0000000
O        1.5789900000    -1.3006700000    -0.7819300000  0.00    0.0000000    0.0000000    0.0000000
C        3.2078500000    -0.2059200000     0.5092100000  0.00    0.0000000    0.0000000    0.0000000
H        4.0299200000     0.3066900000     0.0122100000  0.00    0.0000000    0.0000000    0.0000000
H        3.0089800000     0.3013000000     1.4510400000  0.00    0.0000000    0.0000000    0.0000000
H        3.4717800000    -1.2437400000     0.6867500000  0.00    0.0000000    0.0000000    0.0000000
O        0.4328600000    -1.2022500000    -1.5958500000  0.00    0.0000000    0.0000000    0.0000000
H        0.3312700000    -0.2321200000    -1.6919100000  0.00    0.0000000    0.0000000    0.0000000
C       -1.9658200000    -0.1204600000     0.0455300000  0.00    0.0000000    0.0000000    0.0000000
C       -2.2776200000     0.9918200000    -0.6285400000  0.00    0.0000000    0.0000000    0.0000000
H       -2.9484900000     0.9748700000    -1.4757900000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5624200000    -1.3546300000    -0.3964800000  0.00    0.0000000    0.0000000    0.0000000
N       -3.0273700000    -2.3528900000    -0.7173100000  0.00    0.0000000    0.0000000    0.0000000
C       -1.7534000000     2.2678000000    -0.2544500000  0.00    0.0000000    0.0000000    0.0000000
N       -1.3555100000     3.3049100000     0.0345200000  0.00    0.0000000    0.0000000    0.0000000
C       -1.0608700000    -0.2115100000     1.2319000000  0.00    0.0000000    0.0000000    0.0000000
H       -0.5815600000     0.7443500000     1.4266000000  0.00    0.0000000    0.0000000    0.0000000
H       -1.6338600000    -0.5157300000     2.1085100000  0.00    0.0000000    0.0000000    0.0000000
H       -0.3027400000    -0.9756900000     1.0568200000  0.00    0.0000000    0.0000000    0.0000000
20
E =   178.000000000000
C        2.0079700000    -0.0869200000    -0.3483100000  0.00    0.0000000    0.0000000    0.0000000
O        1.4397700000     0.9285300000    -0.6558700000  0.00    0.0000000    0.0000000    0.0000000
O        1.5746700000    -1.2870600000    -0.7850200000  0.00    0.0000000    0.0000000    0.0000000
C        3.2207200000    -0.2238400000     0.5100500000  0.00    0.0000000    0.0000000    0.0000000
H        4.0487000000     0.2789900000     0.0129900000  0.00    0.0000000    0.0000000    0.0000000
H        3.0319800000     0.2819800000     1.4547500000  0.00    0.0000000    0.0000000    0.0000000
H        3.4701200000    -1.2660900000     0.6817900000  0.00    0.0000000    0.0000000    0.0000000
O        0.4296700000    -1.1678100000    -1.5972800000  0.00    0.0000000    0.0000000    0.0000000
H        0.3405100000    -0.1963900000    -1.6856300000  0.00    0.0000000    0.0000000    0.0000000
C       -1.9726600000    -0.1235700000     0.0460800000  0.00    0.0000000    0.0000000    0.0000000
C       -2.2963400000     0.9847100000    -0.6294400000  0.00    0.0000000    0.0000000    0.0000000
H       -2.9709500000     0.9607000000    -1.4737100000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5605500000    -1.3636700000    -0.3910300000  0.00    0.0000000    0.0000000    0.0000000
N       -3.0180400000    -2.3665700000    -0.7082800000  0.00    0.0000000    0.0000000    0.0000000
C       -1.7791700000     2.2654500000    -0.2620400000  0.00    0.0000000    0.0000000    0.0000000
N       -1.3863500000     3.3062400000     0.0203000000  0.00    0.0000000    0.0000000    0.0000000
C       -1.0621700000    -0.2048600000     1.2291200000  0.00    0.0000000    0.0000000    0.0000000
H       -0.5892100000     0.7549500000     1.4198000000  0.00    0.0000000    0.0000000    0.0000000
H       -1.6293500000    -0.5109700000     2.1089500000  0.00    0.0000000    0.0000000    0.0000000
H       -0.2993200000    -0.9638100000     1.0527700000  0.00    0.0000000    0.0000000    0.0000000
20
E =   177.000000000000
C        2.0180300000    -0.0860300000    -0.3409600000  0.00    0.0000000    0.0000000    0.0000000
O        1.4537500000     0.9372100000    -0.6315600000  0.00    0.0000000    0.0000000    0.0000000
O        1.5776700000    -1.2780000000    -0.7943400000  0.00    0.0000000    0.0000000    0.0000000
C        3.2325600000    -0.2424900000     0.5115400000  0.00    0.0000000    0.0000000    0.0000000
H        4.0652400000     0.2509900000     0.0127700000  0.00    0.0000000    0.0000000    0.0000000
H        3.0548000000     0.2617500000     1.4589400000  0.00    0.0000000    0.0000000    0.0000000
H        3.4689000000    -1.2887100000     0.6776200000  0.00    0.0000000    0.0000000    0.0000000
O        0.4316400000    -1.1408700000    -1.6023600000  0.00    0.0000000    0.0000000    0.0000000
H        0.3476200000    -0.1673600000    -1.6768400000  0.00    0.0000000    0.0000000    0.0000000
C       -1.9786100000    -0.1240700000     0.0454700000  0.00    0.0000000    0.0000000    0.0000000
C       -2.3182500000     0.9804300000    -0.6283700000  0.00    0.0000000    0.0000000    0.0000000
H       -2.9991800000     0.9493300000    -1.4672200000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5568900000    -1.3703100000    -0.3868100000  0.00    0.0000000    0.0000000    0.0000000
N       -3.0059900000    -2.3780400000    -0.7006000000  0.00    0.0000000    0.0000000    0.0000000
C       -1.8093200000     2.2659900000    -0.2665100000  0.00    0.0000000    0.0000000    0.0000000
N       -1.4207500000     3.3096700000     0.0109700000  0.00    0.0000000    0.0000000    0.0000000
C       -1.0591600000    -0.1954000000     1.2221800000  0.00    0.0000000    0.0000000    0.0000000
H       -0.5891900000     0.7674200000     1.4048600000  0.00    0.0000000    0.0000000    0.0000000
H       -1.6188000000    -0.4999400000     2.1073500000  0.00    0.0000000    0.0000000    0.0000000
H       -0.2940600000    -0.9515800000     1.0438700000  0.00    0.0000000    0.0000000    0.0000000
20
E =   176.000000000000
C        2.0328400000    -0.0852800000    -0.3400900000  0.00    0.0000000    0.0000000    0.0000000
O        1.4856300000     0.9467000000    -0.6309100000  0.00    0.0000000    0.0000000    0.0000000
O        1.5733100000    -1.2696100000    -0.7938700000  0.00    0.0000000    0.0000000    0.0000000
C        3.2445200000    -0.2611400000     0.5126300000  0.00    0.0000000    0.0000000    0.0000000
H        4.0838300000     0.2232200000     0.0160800000  0.00    0.0000000    0.0000000    0.0000000
H        3.0728900000     0.2420400000     1.4617700000  0.00    0.0000000    0.0000000    0.0000000
H        3.4669000000    -1.3109600000     0.6751200000  0.00    0.0000000    0.0000000    0.0000000
O        0.4298500000    -1.1138700000    -1.6021600000  0.00    0.0000000    0.0000000    0.0000000
H        0.3613500000    -0.1394700000    -1.6760100000  0.00    0.0000000    0.0000000    0.0000000
C       -1.9851300000    -0.1245300000     0.0456600000  0.00    0.0000000    0.0000000    0.0000000
C       -2.3405800000     0.9764300000    -0.6257700000  0.00    0.0000000    0.0000000    0.0000000
H       -3.0261400000     0.9385100000    -1.4605600000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5527200000    -1.3766800000    -0.3835300000  0.00    0.0000000    0.0000000    0.0000000
N       -2.9932500000    -2.3889500000    -0.6949200000  0.00    0.0000000    0.0000000    0.0000000
C       -1.8418200000     2.2667400000    -0.2668300000  0.00    0.0000000    0.0000000    0.0000000
N       -1.4596600000     3.3133200000     0.0086900000  0.00    0.0000000    0.0000000    0.0000000
C       -1.0582100000    -0.1864500000     1.2171100000  0.00    0.0000000    0.0000000    0.0000000
H       -0.5928100000     0.7797200000     1.3940300000  0.00    0.0000000    0.0000000    0.0000000
H       -1.6110000000    -0.4910000000     2.1066100000  0.00    0.0000000    0.0000000    0.0000000
H       -0.2898200000    -0.9387400000     1.0369500000  0.00    0.0000000    0.0000000    0.0000000
20
E =   175.000000000000
C        2.0463000000    -0.0850800000    -0.3367100000  0.00    0.0000000    0.0000000    0.0000000
O        1.5097900000     0.9547600000    -0.6199200000  0.00    0.0000000    0.0000000    0.0000000
O        1.5739300000    -1.2613300000    -0.7986300000  0.00    0.0000000    0.0000000    0.0000000
C        3.2560900000    -0.2803400000     0.5142600000  0.00    0.0000000    0.0000000    0.0000000
H        4.1016100000     0.1941100000     0.0188600000  0.00    0.0000000    0.0000000    0.0000000
H        3.0920600000     0.2215100000     1.4653700000  0.00    0.0000000    0.0000000    0.0000000
H        3.4641900000    -1.3335700000     0.6726200000  0.00    0.0000000    0.0000000    0.0000000
O        0.4319300000    -1.0875300000    -1.6051800000  0.00    0.0000000    0.0000000    0.0000000
H        0.3727500000    -0.1116200000    -1.6706500000  0.00    0.0000000    0.0000000    0.0000000
C       -1.9915100000    -0.1246700000     0.0452700000  0.00    0.0000000    0.0000000    0.0000000
C       -2.3625900000     0.9719300000    -0.6245900000  0.00    0.0000000    0.0000000    0.0000000
H       -3.0527900000     0.9264000000    -1.4550700000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5482400000    -1.3830500000    -0.3795200000  0.00    0.0000000    0.0000000    0.0000000
N       -2.9796900000    -2.4002500000    -0.6873000000  0.00    0.0000000    0.0000000    0.0000000
C       -1.8737000000     2.2670700000    -0.2696500000  0.00    0.0000000    0.0000000    0.0000000
N       -1.4979500000     3.3166700000     0.0030600000  0.00    0.0000000    0.0000000    0.0000000
C       -1.0572400000    -0.1756700000     1.2113000000  0.00    0.0000000    0.0000000    0.0000000
H       -0.5973100000     0.7942900000     1.3817600000  0.00    0.0000000    0.0000000    0.0000000
H       -1.6028500000    -0.4803100000     2.1051800000  0.00    0.0000000    0.0000000    0.0000000
H       -0.2847900000    -0.9233100000     1.0295700000  0.00    0.0000000    0.0000000    0.0000000
20
E =   174.000000000000
C        2.0602900000    -0.0862200000    -0.3355000000  0.00    0.0000000    0.0000000    0.0000000
O        1.5469200000     0.9624800000    -0.6227000000  0.00    0.0000000    0.0000000    0.0000000
O        1.5645900000    -1.2528200000    -0.7929000000  0.00    0.0000000    0.0000000    0.0000000
C        3.2668900000    -0.2984300000     0.5162200000  0.00    0.0000000    0.0000000    0.0000000
H        4.1173700000     0.1702500000     0.0227300000  0.00    0.0000000    0.0000000    0.0000000
H        3.1075800000     0.2040900000     1.4682600000  0.00    0.0000000    0.0000000    0.0000000
H        3.4652000000    -1.3546200000     0.6730400000  0.00    0.0000000    0.0000000    0.0000000
O        0.4283600000    -1.0582900000    -1.6014600000  0.00    0.0000000    0.0000000    0.0000000
H        0.3924400000    -0.0831600000    -1.6717600000  0.00    0.0000000    0.0000000    0.0000000
C       -1.9985700000    -0.1259700000     0.0449400000  0.00    0.0000000    0.0000000    0.0000000
C       -2.3827600000     0.9663700000    -0.6246300000  0.00    0.0000000    0.0000000    0.0000000
H       -3.0759400000     0.9137800000    -1.4521900000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5449400000    -1.3902600000    -0.3760000000  0.00    0.0000000    0.0000000    0.0000000
N       -2.9684200000    -2.4119300000    -0.6809900000  0.00    0.0000000    0.0000000    0.0000000
C       -1.9018100000     2.2656700000    -0.2736200000  0.00    0.0000000    0.0000000    0.0000000
N       -1.5305300000     3.3176500000    -0.0035200000  0.00    0.0000000    0.0000000    0.0000000
C       -1.0593400000    -0.1662300000     1.2073900000  0.00    0.0000000    0.0000000    0.0000000
H       -0.6076100000     0.8084100000     1.3742200000  0.00    0.0000000    0.0000000    0.0000000
H       -1.5991300000    -0.4736800000     2.1039700000  0.00    0.0000000    0.0000000    0.0000000
H       -0.2805700000    -0.9071000000     1.0245000000  0.00    0.0000000    0.0000000    0.0000000
20
E =   173.000000000000
C        2.0798100000    -0.0839700000    -0.3332400000  0.00    0.0000000    0.0000000    0.0000000
O        1.5718600000     0.9713200000    -0.6175300000  0.00    0.0000000    0.0000000    0.0000000
O        1.5737400000    -1.2487400000    -0.7943200000  0.00    0.0000000    0.0000000    0.0000000
C        3.2836700000    -0.3147000000     0.5175400000  0.00    0.0000000    0.0000000    0.0000000
H        4.1413100000     0.1429500000     0.0275700000  0.00    0.0000000    0.0000000    0.0000000
H        3.1301700000     0.1819100000     1.4728000000  0.00    0.0000000    0.0000000    0.0000000
H        3.4651600000    -1.3737600000     0.6672200000  0.00    0.0000000    0.0000000    0.0000000
O        0.4354700000    -1.0433300000    -1.5998500000  0.00    0.0000000    0.0000000    0.0000000
H        0.4031300000    -0.0650100000    -1.6659500000  0.00    0.0000000    0.0000000    0.0000000
C       -2.0084000000    -0.1244000000     0.0443400000  0.00    0.0000000    0.0000000    0.0000000
C       -2.4047100000     0.9636200000    -0.6250900000  0.00    0.0000000    0.0000000    0.0000000
H       -3.1001000000     0.9038800000    -1.4503100000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5447000000    -1.3939800000    -0.3730200000  0.00    0.0000000    0.0000000    0.0000000
N       -2.9588600000    -2.4200200000    -0.6748100000  0.00    0.0000000    0.0000000    0.0000000
C       -1.9336000000     2.2674200000    -0.2775700000  0.00    0.0000000    0.0000000    0.0000000
N       -1.5693600000     3.3225300000    -0.0105500000  0.00    0.0000000    0.0000000    0.0000000
C       -1.0646900000    -0.1548400000     1.2034800000  0.00    0.0000000    0.0000000    0.0000000
H       -0.6202600000     0.8236000000     1.3673300000  0.00    0.0000000    0.0000000    0.0000000
H       -1.5988000000    -0.4645900000     2.1026500000  0.00    0.0000000    0.0000000    0.0000000
H       -0.2808200000    -0.8898800000     1.0193300000  0.00    0.0000000    0.0000000    0.0000000
20
E =   172.000000000000
C        2.0952800000    -0.0849300000    -0.3327900000  0.00    0.0000000    0.0000000    0.0000000
O        1.6138800000     0.9780100000    -0.6235800000  0.00    0.0000000    0.0000000    0.0000000
O        1.5625500000    -1.2372200000    -0.7854100000  0.00    0.0000000    0.0000000    0.0000000
C        3.2951200000    -0.3330200000     0.5187000000  0.00    0.0000000    0.0000000    0.0000000
H        4.1570400000     0.1193900000     0.0310100000  0.00    0.0000000    0.0000000    0.0000000
H        3.1457000000     0.1637200000     1.4754000000  0.00    0.0000000    0.0000000    0.0000000
H        3.4670600000    -1.3946300000     0.6659400000  0.00    0.0000000    0.0000000    0.0000000
O        0.4310700000    -1.0104600000    -1.5932300000  0.00    0.0000000    0.0000000    0.0000000
H        0.4215500000    -0.0342700000    -1.6636400000  0.00    0.0000000    0.0000000    0.0000000
C       -2.0155600000    -0.1260700000     0.0441300000  0.00    0.0000000    0.0000000    0.0000000
C       -2.4220600000     0.9573900000    -0.6265500000  0.00    0.0000000    0.0000000    0.0000000
H       -3.1191500000     0.8905700000    -1.4497600000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5441600000    -1.4004400000    -0.3686900000  0.00    0.0000000    0.0000000    0.0000000
N       -2.9527700000    -2.4299600000    -0.6669300000  0.00    0.0000000    0.0000000    0.0000000
C       -1.9589000000     2.2653500000    -0.2839100000  0.00    0.0000000    0.0000000    0.0000000
N       -1.6001300000     3.3234700000    -0.0205300000  0.00    0.0000000    0.0000000    0.0000000
C       -1.0683800000    -0.1470600000     1.2006700000  0.00    0.0000000    0.0000000    0.0000000
H       -0.6286200000     0.8342200000     1.3592600000  0.00    0.0000000    0.0000000    0.0000000
H       -1.5982400000    -0.4555900000     2.1026700000  0.00    0.0000000    0.0000000    0.0000000
H       -0.2812700000    -0.8784600000     1.0172500000  0.00    0.0000000    0.0000000    0.0000000
20
E =   171.000000000000
C        2.1131500000    -0.0841800000    -0.3281600000  0.00    0.0000000    0.0000000    0.0000000
O        1.6357600000     0.9860400000    -0.6069300000  0.00    0.0000000    0.0000000    0.0000000
O        1.5731200000    -1.2318800000    -0.7924300000  0.00    0.0000000    0.0000000    0.0000000
C        3.3125800000    -0.3508900000     0.5186900000  0.00    0.0000000    0.0000000    0.0000000
H        4.1792800000     0.0935900000     0.0321900000  0.00    0.0000000    0.0000000    0.0000000
H        3.1713100000     0.1398600000     1.4791200000  0.00    0.0000000    0.0000000    0.0000000
H        3.4713300000    -1.4154300000     0.6578700000  0.00    0.0000000    0.0000000    0.0000000
O        0.4401400000    -0.9911800000    -1.5952700000  0.00    0.0000000    0.0000000    0.0000000
H        0.4335000000    -0.0123600000    -1.6541100000  0.00    0.0000000    0.0000000    0.0000000
C       -2.0260000000    -0.1248000000     0.0439100000  0.00    0.0000000    0.0000000    0.0000000
C       -2.4422100000     0.9538900000    -0.6283900000  0.00    0.0000000    0.0000000    0.0000000
H       -3.1412100000     0.8799300000    -1.4493100000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5461700000    -1.4040100000    -0.3642200000  0.00    0.0000000    0.0000000    0.0000000
N       -2.9470100000    -2.4374500000    -0.6589900000  0.00    0.0000000    0.0000000    0.0000000
C       -1.9873900000     2.2659800000    -0.2908300000  0.00    0.0000000    0.0000000    0.0000000
N       -1.6360600000     3.3275100000    -0.0318100000  0.00    0.0000000    0.0000000    0.0000000
C       -1.0757700000    -0.1358800000     1.1980400000  0.00    0.0000000    0.0000000    0.0000000
H       -0.6387100000     0.8476400000     1.3499700000  0.00    0.0000000    0.0000000    0.0000000
H       -1.6026100000    -0.4402900000     2.1032400000  0.00    0.0000000    0.0000000    0.0000000
H       -0.2870300000    -0.8661000000     1.0174000000  0.00    0.0000000    0.0000000    0.0000000
20
E =   170.000000000000
C        2.1303400000    -0.0834700000    -0.3279500000  0.00    0.0000000    0.0000000    0.0000000
O        1.6780700000     0.9940000000    -0.6139700000  0.00    0.0000000    0.0000000    0.0000000
O        1.5634400000    -1.2195100000    -0.7824400000  0.00    0.0000000    0.0000000    0.0000000
C        3.3248200000    -0.3695000000     0.5191800000  0.00    0.0000000    0.0000000    0.0000000
H        4.1968500000     0.0682300000     0.0363600000  0.00    0.0000000    0.0000000    0.0000000
H        3.1875900000     0.1183900000     1.4820500000  0.00    0.0000000    0.0000000    0.0000000
H        3.4713800000    -1.4363900000     0.6536500000  0.00    0.0000000    0.0000000    0.0000000
O        0.4361400000    -0.9583300000    -1.5860600000  0.00    0.0000000    0.0000000    0.0000000
H        0.4509600000     0.0187500000    -1.6495600000  0.00    0.0000000    0.0000000    0.0000000
C       -2.0338200000    -0.1262500000     0.0433800000  0.00    0.0000000    0.0000000    0.0000000
C       -2.4595600000     0.9481800000    -0.6297900000  0.00    0.0000000    0.0000000    0.0000000
H       -3.1602300000     0.8677500000    -1.4487000000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5459000000    -1.4099600000    -0.3610500000  0.00    0.0000000    0.0000000    0.0000000
N       -2.9400400000    -2.4468200000    -0.6531900000  0.00    0.0000000    0.0000000    0.0000000
C       -2.0121100000     2.2640300000    -0.2965500000  0.00    0.0000000    0.0000000    0.0000000
N       -1.6662800000     3.3283200000    -0.0411300000  0.00    0.0000000    0.0000000    0.0000000
C       -1.0806600000    -0.1283900000     1.1951600000  0.00    0.0000000    0.0000000    0.0000000
H       -0.6464000000     0.8570700000     1.3408100000  0.00    0.0000000    0.0000000    0.0000000
H       -1.6042500000    -0.4291700000     2.1032400000  0.00    0.0000000    0.0000000    0.0000000
H       -0.2903500000    -0.8569200000     1.0165500000  0.00    0.0000000    0.0000000    0.0000000
20
E =   169.000000000000
C        2.1487700000    -0.0847100000    -0.3238600000  0.00    0.0000000    0.0000000    0.0000000
O        1.7040400000     0.9998000000    -0.5995400000  0.00    0.0000000    0.0000000    0.0000000
O        1.5717400000    -1.2142200000    -0.7873100000  0.00    0.0000000    0.0000000    0.0000000
C        3.3421700000    -0.3884800000     0.5188600000  0.00    0.0000000    0.0000000    0.0000000
H        4.2180800000     0.0432300000     0.0375800000  0.00    0.0000000    0.0000000    0.0000000
H        3.2117400000     0.0937200000     1.4853300000  0.00    0.0000000    0.0000000    0.0000000
H        3.4774100000    -1.4578200000     0.6456000000  0.00    0.0000000    0.0000000    0.0000000
O        0.4440500000    -0.9374600000    -1.5857300000  0.00    0.0000000    0.0000000    0.0000000
H        0.4645700000     0.0412800000    -1.6382300000  0.00    0.0000000    0.0000000    0.0000000
C       -2.0439500000    -0.1245200000     0.0424100000  0.00    0.0000000    0.0000000    0.0000000
C       -2.4798400000     0.9452000000    -0.6317100000  0.00    0.0000000    0.0000000    0.0000000
H       -3.1814400000     0.8575600000    -1.4490400000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5466400000    -1.4129000000    -0.3587300000  0.00    0.0000000    0.0000000    0.0000000
N       -2.9328200000    -2.4533800000    -0.6484300000  0.00    0.0000000    0.0000000    0.0000000
C       -2.0424400000     2.2652300000    -0.3018900000  0.00    0.0000000    0.0000000    0.0000000
N       -1.7036400000     3.3324200000    -0.0492800000  0.00    0.0000000    0.0000000    0.0000000
C       -1.0886500000    -0.1170700000     1.1923800000  0.00    0.0000000    0.0000000    0.0000000
H       -0.6576100000     0.8707000000     1.3321900000  0.00    0.0000000    0.0000000    0.0000000
H       -1.6096200000    -0.4149700000     2.1029700000  0.00    0.0000000    0.0000000    0.0000000
H       -0.2959500000    -0.8436100000     1.0164400000  0.00    0.0000000    0.0000000    0.0000000
20
E =   168.000000000000
C        2.1661900000    -0.0840800000    -0.3234400000  0.00    0.0000000    0.0000000    0.0000000
O        1.7442200000     1.0071200000    -0.6041900000  0.00    0.0000000    0.0000000    0.0000000
O        1.5638000000    -1.2018200000    -0.7785000000  0.00    0.0000000    0.0000000    0.0000000
C        3.3555000000    -0.4076600000     0.5175000000  0.00    0.0000000    0.0000000    0.0000000
H        4.2359700000     0.0182300000     0.0397100000  0.00    0.0000000    0.0000000    0.0000000
H        3.2297800000     0.0691400000     1.4875500000  0.00    0.0000000    0.0000000    0.0000000
H        3.4788800000    -1.4792000000     0.6370000000  0.00    0.0000000    0.0000000    0.0000000
O        0.4405800000    -0.9047500000    -1.5757700000  0.00    0.0000000    0.0000000    0.0000000
H        0.4808000000     0.0723300000    -1.6313200000  0.00    0.0000000    0.0000000    0.0000000
C       -2.0517900000    -0.1253000000     0.0420600000  0.00    0.0000000    0.0000000    0.0000000
C       -2.4959500000     0.9399500000    -0.6336500000  0.00    0.0000000    0.0000000    0.0000000
H       -3.1971300000     0.8456800000    -1.4506600000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5450600000    -1.4180100000    -0.3569600000  0.00    0.0000000    0.0000000    0.0000000
N       -2.9234800000    -2.4618000000    -0.6451500000  0.00    0.0000000    0.0000000    0.0000000
C       -2.0674800000     2.2636600000    -0.3069400000  0.00    0.0000000    0.0000000    0.0000000
N       -1.7352000000     3.3335200000    -0.0569300000  0.00    0.0000000    0.0000000    0.0000000
C       -1.0958800000    -0.1092500000     1.1915000000  0.00    0.0000000    0.0000000    0.0000000
H       -0.6716900000     0.8821700000     1.3297300000  0.00    0.0000000    0.0000000    0.0000000
H       -1.6144600000    -0.4098000000     2.1028400000  0.00    0.0000000    0.0000000    0.0000000
H       -0.2976000000    -0.8301300000     1.0156300000  0.00    0.0000000    0.0000000    0.0000000
20
E =   167.000000000000
C        2.1826000000    -0.0854800000    -0.3203800000  0.00    0.0000000    0.0000000    0.0000000
O        1.7669400000     1.0127800000    -0.5860600000  0.00    0.0000000    0.0000000    0.0000000
O        1.5710600000    -1.1949000000    -0.7873900000  0.00    0.0000000    0.0000000    0.0000000
C        3.3719600000    -0.4274600000     0.5131600000  0.00    0.0000000    0.0000000    0.0000000
H        4.2548600000    -0.0059000000     0.0358600000  0.00    0.0000000    0.0000000    0.0000000
H        3.2542100000     0.0421000000     1.4876000000  0.00    0.0000000    0.0000000    0.0000000
H        3.4854200000    -1.5011800000     0.6229500000  0.00    0.0000000    0.0000000    0.0000000
O        0.4475300000    -0.8805900000    -1.5775800000  0.00    0.0000000    0.0000000    0.0000000
H        0.4933700000     0.0978000000    -1.6190900000  0.00    0.0000000    0.0000000    0.0000000
C       -2.0612900000    -0.1237900000     0.0430000000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5117700000     0.9365100000    -0.6362600000  0.00    0.0000000    0.0000000    0.0000000
H       -3.2107500000     0.8351400000    -1.4542700000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5441800000    -1.4211300000    -0.3537000000  0.00    0.0000000    0.0000000    0.0000000
N       -2.9138700000    -2.4685500000    -0.6400000000  0.00    0.0000000    0.0000000    0.0000000
C       -2.0925900000     2.2640100000    -0.3127400000  0.00    0.0000000    0.0000000    0.0000000
N       -1.7671700000     3.3366200000    -0.0654100000  0.00    0.0000000    0.0000000    0.0000000
C       -1.1073500000    -0.0981700000     1.1938300000  0.00    0.0000000    0.0000000    0.0000000
H       -0.6961600000     0.8981800000     1.3353800000  0.00    0.0000000    0.0000000    0.0000000
H       -1.6231500000    -0.4075500000     2.1037700000  0.00    0.0000000    0.0000000    0.0000000
H       -0.2996800000    -0.8084200000     1.0173300000  0.00    0.0000000    0.0000000    0.0000000
20
E =   166.000000000000
C        2.1997600000    -0.0855500000    -0.3233200000  0.00    0.0000000    0.0000000    0.0000000
O        1.8064300000     1.0183300000    -0.5956400000  0.00    0.0000000    0.0000000    0.0000000
O        1.5626100000    -1.1837600000    -0.7791600000  0.00    0.0000000    0.0000000    0.0000000
C        3.3852500000    -0.4466500000     0.5076700000  0.00    0.0000000    0.0000000    0.0000000
H        4.2724400000    -0.0304500000     0.0340000000  0.00    0.0000000    0.0000000    0.0000000
H        3.2720500000     0.0161900000     1.4860600000  0.00    0.0000000    0.0000000    0.0000000
H        3.4871200000    -1.5222900000     0.6093800000  0.00    0.0000000    0.0000000    0.0000000
O        0.4422600000    -0.8510000000    -1.5663700000  0.00    0.0000000    0.0000000    0.0000000
H        0.5080400000     0.1250000000    -1.6148100000  0.00    0.0000000    0.0000000    0.0000000
C       -2.0682900000    -0.1236100000     0.0446000000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5255400000     0.9322700000    -0.6369500000  0.00    0.0000000    0.0000000    0.0000000
H       -3.2219100000     0.8245700000    -1.4564000000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5399500000    -1.4251800000    -0.3518600000  0.00    0.0000000    0.0000000    0.0000000
N       -2.9006500000    -2.4757700000    -0.6381500000  0.00    0.0000000    0.0000000    0.0000000
C       -2.1164200000     2.2632100000    -0.3147200000  0.00    0.0000000    0.0000000    0.0000000
N       -1.7987200000     3.3384400000    -0.0685900000  0.00    0.0000000    0.0000000    0.0000000
C       -1.1166600000    -0.0892900000     1.1970700000  0.00    0.0000000    0.0000000    0.0000000
H       -0.7180400000     0.9116500000     1.3419700000  0.00    0.0000000    0.0000000    0.0000000
H       -1.6298700000    -0.4072800000     2.1054300000  0.00    0.0000000    0.0000000    0.0000000
H       -0.2999000000    -0.7888300000     1.0197900000  0.00    0.0000000    0.0000000    0.0000000
20
E =   165.000000000000
C        2.2122500000    -0.0890600000    -0.3204500000  0.00    0.0000000    0.0000000    0.0000000
O        1.8232100000     1.0213400000    -0.5742800000  0.00    0.0000000    0.0000000    0.0000000
O        1.5676400000    -1.1780400000    -0.7898500000  0.00    0.0000000    0.0000000    0.0000000
C        3.3992300000    -0.4681900000     0.5000100000  0.00    0.0000000    0.0000000    0.0000000
H        4.2875300000    -0.0567700000     0.0241500000  0.00    0.0000000    0.0000000    0.0000000
H        3.2964400000    -0.0122800000     1.4826200000  0.00    0.0000000    0.0000000    0.0000000
H        3.4914900000    -1.5454200000     0.5922300000  0.00    0.0000000    0.0000000    0.0000000
O        0.4462200000    -0.8280900000    -1.5677800000  0.00    0.0000000    0.0000000    0.0000000
H        0.5147700000     0.1491400000    -1.5983000000  0.00    0.0000000    0.0000000    0.0000000
C       -2.0742500000    -0.1210400000     0.0461700000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5378400000     0.9291200000    -0.6397800000  0.00    0.0000000    0.0000000    0.0000000
H       -3.2304700000     0.8135600000    -1.4612500000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5336400000    -1.4275200000    -0.3482300000  0.00    0.0000000    0.0000000    0.0000000
N       -2.8845700000    -2.4818500000    -0.6326700000  0.00    0.0000000    0.0000000    0.0000000
C       -2.1403800000     2.2640800000    -0.3199800000  0.00    0.0000000    0.0000000    0.0000000
N       -1.8318200000     3.3423500000    -0.0758600000  0.00    0.0000000    0.0000000    0.0000000
C       -1.1264400000    -0.0756900000     1.2013100000  0.00    0.0000000    0.0000000    0.0000000
H       -0.7406400000     0.9298300000     1.3479900000  0.00    0.0000000    0.0000000    0.0000000
H       -1.6380600000    -0.4006200000     2.1080700000  0.00    0.0000000    0.0000000    0.0000000
H       -0.3006500000    -0.7648800000     1.0258800000  0.00    0.0000000    0.0000000    0.0000000
20
E =   164.000000000000
C        2.2276300000    -0.0921400000    -0.3281600000  0.00    0.0000000    0.0000000    0.0000000
O        1.8627600000     1.0218500000    -0.5959400000  0.00    0.0000000    0.0000000    0.0000000
O        1.5540100000    -1.1690800000    -0.7741100000  0.00    0.0000000    0.0000000    0.0000000
C        3.4113100000    -0.4859600000     0.4906800000  0.00    0.0000000    0.0000000    0.0000000
H        4.3027000000    -0.0775800000     0.0181200000  0.00    0.0000000    0.0000000    0.0000000
H        3.3099500000    -0.0343600000     1.4766900000  0.00    0.0000000    0.0000000    0.0000000
H        3.4959600000    -1.5648300000     0.5781200000  0.00    0.0000000    0.0000000    0.0000000
O        0.4347800000    -0.8023100000    -1.5460400000  0.00    0.0000000    0.0000000    0.0000000
H        0.5249700000     0.1709700000    -1.5919600000  0.00    0.0000000    0.0000000    0.0000000
C       -2.0800700000    -0.1196200000     0.0481400000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5480800000     0.9268300000    -0.6406800000  0.00    0.0000000    0.0000000    0.0000000
H       -3.2363500000     0.8061100000    -1.4655300000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5274000000    -1.4297600000    -0.3483600000  0.00    0.0000000    0.0000000    0.0000000
N       -2.8674400000    -2.4871000000    -0.6347000000  0.00    0.0000000    0.0000000    0.0000000
C       -2.1593800000     2.2645200000    -0.3201600000  0.00    0.0000000    0.0000000    0.0000000
N       -1.8560200000     3.3446300000    -0.0751200000  0.00    0.0000000    0.0000000    0.0000000
C       -1.1367100000    -0.0671600000     1.2072300000  0.00    0.0000000    0.0000000    0.0000000
H       -0.7590900000     0.9422800000     1.3571300000  0.00    0.0000000    0.0000000    0.0000000
H       -1.6498300000    -0.3977600000     2.1115100000  0.00    0.0000000    0.0000000    0.0000000
H       -0.3037100000    -0.7495300000     1.0331400000  0.00    0.0000000    0.0000000    0.0000000
20
E =   163.000000000000
C        2.2408700000    -0.0957600000    -0.3234300000  0.00    0.0000000    0.0000000    0.0000000
O        1.8733100000     1.0232000000    -0.5733200000  0.00    0.0000000    0.0000000    0.0000000
O        1.5652700000    -1.1713600000    -0.7831300000  0.00    0.0000000    0.0000000    0.0000000
C        3.4300800000    -0.5005800000     0.4813500000  0.00    0.0000000    0.0000000    0.0000000
H        4.3190100000    -0.0907400000     0.0058100000  0.00    0.0000000    0.0000000    0.0000000
H        3.3400700000    -0.0604100000     1.4719900000  0.00    0.0000000    0.0000000    0.0000000
H        3.5106300000    -1.5798800000     0.5556300000  0.00    0.0000000    0.0000000    0.0000000
O        0.4417300000    -0.7973200000    -1.5483600000  0.00    0.0000000    0.0000000    0.0000000
H        0.5291700000     0.1789400000    -1.5758800000  0.00    0.0000000    0.0000000    0.0000000
C       -2.0875000000    -0.1155900000     0.0498900000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5553700000     0.9266300000    -0.6451500000  0.00    0.0000000    0.0000000    0.0000000
H       -3.2362700000     0.8001400000    -1.4746700000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5260300000    -1.4288900000    -0.3457400000  0.00    0.0000000    0.0000000    0.0000000
N       -2.8605700000    -2.4884500000    -0.6307100000  0.00    0.0000000    0.0000000    0.0000000
C       -2.1772900000     2.2672000000    -0.3260900000  0.00    0.0000000    0.0000000    0.0000000
N       -1.8848100000     3.3500400000    -0.0835300000  0.00    0.0000000    0.0000000    0.0000000
C       -1.1534400000    -0.0549900000     1.2151700000  0.00    0.0000000    0.0000000    0.0000000
H       -0.7959900000     0.9591500000     1.3738600000  0.00    0.0000000    0.0000000    0.0000000
H       -1.6652000000    -0.4011200000     2.1138100000  0.00    0.0000000    0.0000000    0.0000000
H       -0.3076800000    -0.7202100000     1.0425100000  0.00    0.0000000    0.0000000    0.0000000
20
E =   162.000000000000
C        2.2603800000    -0.0970400000    -0.3288200000  0.00    0.0000000    0.0000000    0.0000000
O        1.9121000000     1.0258200000    -0.5845500000  0.00    0.0000000    0.0000000    0.0000000
O        1.5602800000    -1.1616400000    -0.7722300000  0.00    0.0000000    0.0000000    0.0000000
C        3.4483400000    -0.5169000000     0.4704000000  0.00    0.0000000    0.0000000    0.0000000
H        4.3395600000    -0.1124200000    -0.0054200000  0.00    0.0000000    0.0000000    0.0000000
H        3.3636200000    -0.0800100000     1.4639000000  0.00    0.0000000    0.0000000    0.0000000
H        3.5199000000    -1.5974500000     0.5408100000  0.00    0.0000000    0.0000000    0.0000000
O        0.4353800000    -0.7713500000    -1.5246900000  0.00    0.0000000    0.0000000    0.0000000
H        0.5390200000     0.2021300000    -1.5600100000  0.00    0.0000000    0.0000000    0.0000000
C       -2.0983200000    -0.1150000000     0.0517400000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5664700000     0.9233900000    -0.6485900000  0.00    0.0000000    0.0000000    0.0000000
H       -3.2422400000     0.7920200000    -1.4817900000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5280900000    -1.4312400000    -0.3441200000  0.00    0.0000000    0.0000000    0.0000000
N       -2.8551700000    -2.4929900000    -0.6296200000  0.00    0.0000000    0.0000000    0.0000000
C       -2.1934900000     2.2660700000    -0.3310800000  0.00    0.0000000    0.0000000    0.0000000
N       -1.9027900000     3.3501400000    -0.0895500000  0.00    0.0000000    0.0000000    0.0000000
C       -1.1700100000    -0.0478000000     1.2216100000  0.00    0.0000000    0.0000000    0.0000000
H       -0.8219900000     0.9693300000     1.3839100000  0.00    0.0000000    0.0000000    0.0000000
H       -1.6826800000    -0.3998800000     2.1175500000  0.00    0.0000000    0.0000000    0.0000000
H       -0.3173400000    -0.7051700000     1.0505500000  0.00    0.0000000    0.0000000    0.0000000
20
E =   161.000000000000
C        2.2776200000    -0.1021900000    -0.3286500000  0.00    0.0000000    0.0000000    0.0000000
O        1.9380800000     1.0239300000    -0.5845200000  0.00    0.0000000    0.0000000    0.0000000
O        1.5616800000    -1.1612500000    -0.7617800000  0.00    0.0000000    0.0000000    0.0000000
C        3.4696800000    -0.5326800000     0.4590000000  0.00    0.0000000    0.0000000    0.0000000
H        4.3589400000    -0.1276500000    -0.0198900000  0.00    0.0000000    0.0000000    0.0000000
H        3.3940600000    -0.1040000000     1.4565800000  0.00    0.0000000    0.0000000    0.0000000
H        3.5371400000    -1.6140000000     0.5203300000  0.00    0.0000000    0.0000000    0.0000000
O        0.4345700000    -0.7618700000    -1.5084900000  0.00    0.0000000    0.0000000    0.0000000
H        0.5459900000     0.2113100000    -1.5433200000  0.00    0.0000000    0.0000000    0.0000000
C       -2.1073400000    -0.1108500000     0.0524700000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5755200000     0.9235000000    -0.6539300000  0.00    0.0000000    0.0000000    0.0000000
H       -3.2434700000     0.7867500000    -1.4924100000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5267300000    -1.4301900000    -0.3437400000  0.00    0.0000000    0.0000000    0.0000000
N       -2.8461300000    -2.4942200000    -0.6291800000  0.00    0.0000000    0.0000000    0.0000000
C       -2.2127800000     2.2688100000    -0.3366400000  0.00    0.0000000    0.0000000    0.0000000
N       -1.9308800000     3.3550400000    -0.0957300000  0.00    0.0000000    0.0000000    0.0000000
C       -1.1890100000    -0.0360300000     1.2294300000  0.00    0.0000000    0.0000000    0.0000000
H       -0.8530100000     0.9842200000     1.3955500000  0.00    0.0000000    0.0000000    0.0000000
H       -1.7045700000    -0.3947800000     2.1208700000  0.00    0.0000000    0.0000000    0.0000000
H       -0.3283300000    -0.6838400000     1.0640500000  0.00    0.0000000    0.0000000    0.0000000
20
E =   160.000000000000
C        2.2974600000    -0.1046600000    -0.3323800000  0.00    0.0000000    0.0000000    0.0000000
O        1.9729700000     1.0244900000    -0.5916600000  0.00    0.0000000    0.0000000    0.0000000
O        1.5612600000    -1.1558300000    -0.7510100000  0.00    0.0000000    0.0000000    0.0000000
C        3.4897800000    -0.5467800000     0.4476300000  0.00    0.0000000    0.0000000    0.0000000
H        4.3795900000    -0.1411500000    -0.0295700000  0.00    0.0000000    0.0000000    0.0000000
H        3.4178300000    -0.1258900000     1.4489300000  0.00    0.0000000    0.0000000    0.0000000
H        3.5523400000    -1.6287100000     0.5010300000  0.00    0.0000000    0.0000000    0.0000000
O        0.4311900000    -0.7448100000    -1.4847700000  0.00    0.0000000    0.0000000    0.0000000
H        0.5560300000     0.2263100000    -1.5267000000  0.00    0.0000000    0.0000000    0.0000000
C       -2.1180600000    -0.1093100000     0.0537400000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5843300000     0.9206000000    -0.6601800000  0.00    0.0000000    0.0000000    0.0000000
H       -3.2445400000     0.7783400000    -1.5039800000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5282400000    -1.4316800000    -0.3420300000  0.00    0.0000000    0.0000000    0.0000000
N       -2.8403200000    -2.4979800000    -0.6271100000  0.00    0.0000000    0.0000000    0.0000000
C       -2.2288900000     2.2683000000    -0.3445400000  0.00    0.0000000    0.0000000    0.0000000
N       -1.9519600000     3.3562400000    -0.1050100000  0.00    0.0000000    0.0000000    0.0000000
C       -1.2092300000    -0.0267900000     1.2377100000  0.00    0.0000000    0.0000000    0.0000000
H       -0.8822200000     0.9961100000     1.4058800000  0.00    0.0000000    0.0000000    0.0000000
H       -1.7286300000    -0.3890900000     2.1256500000  0.00    0.0000000    0.0000000    0.0000000
H       -0.3420600000    -0.6677100000     1.0783600000  0.00    0.0000000    0.0000000    0.0000000
20
E =   159.000000000000
C        2.3179800000    -0.1076100000    -0.3382200000  0.00    0.0000000    0.0000000    0.0000000
O        2.0082000000     1.0229000000    -0.6121300000  0.00    0.0000000    0.0000000    0.0000000
O        1.5621800000    -1.1528800000    -0.7348500000  0.00    0.0000000    0.0000000    0.0000000
C        3.5097600000    -0.5581600000     0.4383700000  0.00    0.0000000    0.0000000    0.0000000
H        4.4004000000    -0.1509200000    -0.0355400000  0.00    0.0000000    0.0000000    0.0000000
H        3.4387400000    -0.1456500000     1.4433100000  0.00    0.0000000    0.0000000    0.0000000
H        3.5691400000    -1.6407400000     0.4839000000  0.00    0.0000000    0.0000000    0.0000000
O        0.4322300000    -0.7340300000    -1.4663100000  0.00    0.0000000    0.0000000    0.0000000
H        0.5689000000     0.2350700000    -1.5181500000  0.00    0.0000000    0.0000000    0.0000000
C       -2.1283600000    -0.1070700000     0.0552700000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5923000000     0.9193300000    -0.6653400000  0.00    0.0000000    0.0000000    0.0000000
H       -3.2434400000     0.7724600000    -1.5153300000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5285000000    -1.4320700000    -0.3418300000  0.00    0.0000000    0.0000000    0.0000000
N       -2.8327500000    -2.5004000000    -0.6277300000  0.00    0.0000000    0.0000000    0.0000000
C       -2.2458000000     2.2692400000    -0.3496300000  0.00    0.0000000    0.0000000    0.0000000
N       -1.9761600000     3.3589900000    -0.1104400000  0.00    0.0000000    0.0000000    0.0000000
C       -1.2315900000    -0.0182500000     1.2478800000  0.00    0.0000000    0.0000000    0.0000000
H       -0.9145500000     1.0070700000     1.4198400000  0.00    0.0000000    0.0000000    0.0000000
H       -1.7563100000    -0.3854300000     2.1305300000  0.00    0.0000000    0.0000000    0.0000000
H       -0.3577700000    -0.6518600000     1.0963900000  0.00    0.0000000    0.0000000    0.0000000
20
E =   158.000000000000
C        2.3373700000    -0.1096100000    -0.3409200000  0.00    0.0000000    0.0000000    0.0000000
O        2.0383500000     1.0234300000    -0.6104700000  0.00    0.0000000    0.0000000    0.0000000
O        1.5663900000    -1.1455600000    -0.7317700000  0.00    0.0000000    0.0000000    0.0000000
C        3.5289100000    -0.5722500000     0.4283500000  0.00    0.0000000    0.0000000    0.0000000
H        4.4203700000    -0.1625400000    -0.0414400000  0.00    0.0000000    0.0000000    0.0000000
H        3.4595100000    -0.1700500000     1.4377200000  0.00    0.0000000    0.0000000    0.0000000
H        3.5843400000    -1.6553500000     0.4633100000  0.00    0.0000000    0.0000000    0.0000000
O        0.4329900000    -0.7148500000    -1.4493500000  0.00    0.0000000    0.0000000    0.0000000
H        0.5796100000     0.2524800000    -1.5021300000  0.00    0.0000000    0.0000000    0.0000000
C       -2.1384500000    -0.1062900000     0.0566500000  0.00    0.0000000    0.0000000    0.0000000
C       -2.6001900000     0.9149200000    -0.6725400000  0.00    0.0000000    0.0000000    0.0000000
H       -3.2428600000     0.7614700000    -1.5278200000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5287300000    -1.4347800000    -0.3388300000  0.00    0.0000000    0.0000000    0.0000000
N       -2.8250400000    -2.5057900000    -0.6232100000  0.00    0.0000000    0.0000000    0.0000000
C       -2.2617600000     2.2677000000    -0.3599700000  0.00    0.0000000    0.0000000    0.0000000
N       -1.9980100000     3.3596200000    -0.1236700000  0.00    0.0000000    0.0000000    0.0000000
C       -1.2528300000    -0.0085200000     1.2568800000  0.00    0.0000000    0.0000000    0.0000000
H       -0.9448800000     1.0194400000     1.4294800000  0.00    0.0000000    0.0000000    0.0000000
H       -1.7822700000    -0.3778700000     2.1358300000  0.00    0.0000000    0.0000000    0.0000000
H       -0.3728400000    -0.6356100000     1.1139100000  0.00    0.0000000    0.0000000    0.0000000
20
E =   157.000000000000
C        2.3552100000    -0.1110800000    -0.3441200000  0.00    0.0000000    0.0000000    0.0000000
O        2.0720500000     1.0249000000    -0.6258200000  0.00    0.0000000    0.0000000    0.0000000
O        1.5640200000    -1.1395400000    -0.7144600000  0.00    0.0000000    0.0000000    0.0000000
C        3.5459600000    -0.5855100000     0.4199300000  0.00    0.0000000    0.0000000    0.0000000
H        4.4382300000    -0.1728900000    -0.0456700000  0.00    0.0000000    0.0000000    0.0000000
H        3.4777000000    -0.1951100000     1.4343700000  0.00    0.0000000    0.0000000    0.0000000
H        3.5981700000    -1.6693900000     0.4432300000  0.00    0.0000000    0.0000000    0.0000000
O        0.4325100000    -0.6974000000    -1.4295300000  0.00    0.0000000    0.0000000    0.0000000
H        0.5895200000     0.2684100000    -1.4858500000  0.00    0.0000000    0.0000000    0.0000000
C       -2.1459000000    -0.1054400000     0.0565700000  0.00    0.0000000    0.0000000    0.0000000
C       -2.6077200000     0.9111400000    -0.6791100000  0.00    0.0000000    0.0000000    0.0000000
H       -3.2417200000     0.7516700000    -1.5396700000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5241600000    -1.4372500000    -0.3393700000  0.00    0.0000000    0.0000000    0.0000000
N       -2.8111100000    -2.5107300000    -0.6240400000  0.00    0.0000000    0.0000000    0.0000000
C       -2.2804600000     2.2667600000    -0.3670900000  0.00    0.0000000    0.0000000    0.0000000
N       -2.0255200000     3.3608900000    -0.1312900000  0.00    0.0000000    0.0000000    0.0000000
C       -1.2717400000     0.0006500000     1.2644100000  0.00    0.0000000    0.0000000    0.0000000
H       -0.9724800000     1.0310700000     1.4377000000  0.00    0.0000000    0.0000000    0.0000000
H       -1.8064000000    -0.3706800000     2.1392500000  0.00    0.0000000    0.0000000    0.0000000
H       -0.3861600000    -0.6204700000     1.1305900000  0.00    0.0000000    0.0000000    0.0000000
20
E =   156.000000000000
C        2.3665900000    -0.1140100000    -0.3381400000  0.00    0.0000000    0.0000000    0.0000000
O        2.0797900000     1.0251300000    -0.5952200000  0.00    0.0000000    0.0000000    0.0000000
O        1.5741200000    -1.1349400000    -0.7226800000  0.00    0.0000000    0.0000000    0.0000000
C        3.5624700000    -0.6003100000     0.4100300000  0.00    0.0000000    0.0000000    0.0000000
H        4.4521300000    -0.1809800000    -0.0545500000  0.00    0.0000000    0.0000000    0.0000000
H        3.5004000000    -0.2253100000     1.4306100000  0.00    0.0000000    0.0000000    0.0000000
H        3.6142200000    -1.6843600000     0.4167000000  0.00    0.0000000    0.0000000    0.0000000
O        0.4353300000    -0.6823100000    -1.4180600000  0.00    0.0000000    0.0000000    0.0000000
H        0.5933800000     0.2836500000    -1.4632400000  0.00    0.0000000    0.0000000    0.0000000
C       -2.1519500000    -0.1038200000     0.0564400000  0.00    0.0000000    0.0000000    0.0000000
C       -2.6136600000     0.9062700000    -0.6882200000  0.00    0.0000000    0.0000000    0.0000000
H       -3.2400800000     0.7387600000    -1.5528900000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5197200000    -1.4397000000    -0.3355800000  0.00    0.0000000    0.0000000    0.0000000
N       -2.7985900000    -2.5161800000    -0.6168600000  0.00    0.0000000    0.0000000    0.0000000
C       -2.2965200000     2.2653200000    -0.3808000000  0.00    0.0000000    0.0000000    0.0000000
N       -2.0494500000     3.3620900000    -0.1489400000  0.00    0.0000000    0.0000000    0.0000000
C       -1.2878900000     0.0135300000     1.2706000000  0.00    0.0000000    0.0000000    0.0000000
H       -0.9977800000     1.0468000000     1.4421700000  0.00    0.0000000    0.0000000    0.0000000
H       -1.8263900000    -0.3586000000     2.1428200000  0.00    0.0000000    0.0000000    0.0000000
H       -0.3963900000    -0.6010400000     1.1458100000  0.00    0.0000000    0.0000000    0.0000000
20
E =   155.000000000000
C        2.3799300000    -0.1160700000    -0.3372100000  0.00    0.0000000    0.0000000    0.0000000
O        2.1055600000     1.0264000000    -0.6005600000  0.00    0.0000000    0.0000000    0.0000000
O        1.5699900000    -1.1307300000    -0.7047900000  0.00    0.0000000    0.0000000    0.0000000
C        3.5783000000    -0.6130300000     0.3996900000  0.00    0.0000000    0.0000000    0.0000000
H        4.4656600000    -0.1863400000    -0.0623300000  0.00    0.0000000    0.0000000    0.0000000
H        3.5204800000    -0.2538800000     1.4260000000  0.00    0.0000000    0.0000000    0.0000000
H        3.6300500000    -1.6968700000     0.3903100000  0.00    0.0000000    0.0000000    0.0000000
O        0.4325100000    -0.6672200000    -1.3961500000  0.00    0.0000000    0.0000000    0.0000000
H        0.5983500000     0.2976400000    -1.4405300000  0.00    0.0000000    0.0000000    0.0000000
C       -2.1573400000    -0.1026300000     0.0555400000  0.00    0.0000000    0.0000000    0.0000000
C       -2.6168900000     0.9025400000    -0.6969700000  0.00    0.0000000    0.0000000    0.0000000
H       -3.2327700000     0.7288800000    -1.5678000000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5130500000    -1.4417300000    -0.3363600000  0.00    0.0000000    0.0000000    0.0000000
N       -2.7826500000    -2.5206100000    -0.6173000000  0.00    0.0000000    0.0000000    0.0000000
C       -2.3110100000     2.2642600000    -0.3903400000  0.00    0.0000000    0.0000000    0.0000000
N       -2.0728600000     3.3631200000    -0.1592700000  0.00    0.0000000    0.0000000    0.0000000
C       -1.3068900000     0.0232600000     1.2782100000  0.00    0.0000000    0.0000000    0.0000000
H       -1.0259300000     1.0589000000     1.4504300000  0.00    0.0000000    0.0000000    0.0000000
H       -1.8516700000    -0.3508900000     2.1456000000  0.00    0.0000000    0.0000000    0.0000000
H       -0.4097900000    -0.5850200000     1.1638100000  0.00    0.0000000    0.0000000    0.0000000
20
E =   154.000000000000
C        2.3840900000    -0.1200200000    -0.3293200000  0.00    0.0000000    0.0000000    0.0000000
O        2.0921700000     1.0236000000    -0.5498500000  0.00    0.0000000    0.0000000    0.0000000
O        1.5865000000    -1.1318200000    -0.7285400000  0.00    0.0000000    0.0000000    0.0000000
C        3.5906000000    -0.6217400000     0.3901200000  0.00    0.0000000    0.0000000    0.0000000
H        4.4738200000    -0.1870300000    -0.0752200000  0.00    0.0000000    0.0000000    0.0000000
H        3.5369100000    -0.2703600000     1.4219400000  0.00    0.0000000    0.0000000    0.0000000
H        3.6461100000    -1.7083100000     0.3717000000  0.00    0.0000000    0.0000000    0.0000000
O        0.4339300000    -0.6652800000    -1.3857600000  0.00    0.0000000    0.0000000    0.0000000
H        0.5945300000     0.3025900000    -1.4225300000  0.00    0.0000000    0.0000000    0.0000000
C       -2.1600200000    -0.1004300000     0.0549300000  0.00    0.0000000    0.0000000    0.0000000
C       -2.6161600000     0.8995700000    -0.7062700000  0.00    0.0000000    0.0000000    0.0000000
H       -3.2248000000     0.7197000000    -1.5808700000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5097400000    -1.4424000000    -0.3325000000  0.00    0.0000000    0.0000000    0.0000000
N       -2.7750200000    -2.5233500000    -0.6094600000  0.00    0.0000000    0.0000000    0.0000000
C       -2.3170200000     2.2638200000    -0.4041200000  0.00    0.0000000    0.0000000    0.0000000
N       -2.0845300000     3.3647200000    -0.1770900000  0.00    0.0000000    0.0000000    0.0000000
C       -1.3194200000     0.0341900000     1.2833700000  0.00    0.0000000    0.0000000    0.0000000
H       -1.0421900000     1.0714800000     1.4521600000  0.00    0.0000000    0.0000000    0.0000000
H       -1.8699900000    -0.3367200000     2.1483400000  0.00    0.0000000    0.0000000    0.0000000
H       -0.4197800000    -0.5722100000     1.1789600000  0.00    0.0000000    0.0000000    0.0000000
20
E =   153.000000000000
C        2.3957200000    -0.1222500000    -0.3290700000  0.00    0.0000000    0.0000000    0.0000000
O        2.1095000000     1.0260700000    -0.5604200000  0.00    0.0000000    0.0000000    0.0000000
O        1.5891200000    -1.1334400000    -0.7114100000  0.00    0.0000000    0.0000000    0.0000000
C        3.6068300000    -0.6302500000     0.3810900000  0.00    0.0000000    0.0000000    0.0000000
H        4.4860500000    -0.1799100000    -0.0734700000  0.00    0.0000000    0.0000000    0.0000000
H        3.5535400000    -0.3056000000     1.4193600000  0.00    0.0000000    0.0000000    0.0000000
H        3.6699800000    -1.7123100000     0.3367900000  0.00    0.0000000    0.0000000    0.0000000
O        0.4382400000    -0.6591300000    -1.3758500000  0.00    0.0000000    0.0000000    0.0000000
H        0.5961900000     0.3064000000    -1.3932200000  0.00    0.0000000    0.0000000    0.0000000
C       -2.1668300000    -0.0985400000     0.0546100000  0.00    0.0000000    0.0000000    0.0000000
C       -2.6185300000     0.8977800000    -0.7143500000  0.00    0.0000000    0.0000000    0.0000000
H       -3.2177900000     0.7133800000    -1.5945700000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5091400000    -1.4427700000    -0.3317800000  0.00    0.0000000    0.0000000    0.0000000
N       -2.7692500000    -2.5253500000    -0.6075400000  0.00    0.0000000    0.0000000    0.0000000
C       -2.3263300000     2.2637700000    -0.4133700000  0.00    0.0000000    0.0000000    0.0000000
N       -2.0990100000     3.3658900000    -0.1870800000  0.00    0.0000000    0.0000000    0.0000000
C       -1.3388000000     0.0428000000     1.2910400000  0.00    0.0000000    0.0000000    0.0000000
H       -1.0697300000     1.0819300000     1.4609700000  0.00    0.0000000    0.0000000    0.0000000
H       -1.8953600000    -0.3303800000     2.1514200000  0.00    0.0000000    0.0000000    0.0000000
H       -0.4343900000    -0.5580900000     1.1968400000  0.00    0.0000000    0.0000000    0.0000000
20
E =   152.000000000000
C        2.4058800000    -0.1260900000    -0.3203400000  0.00    0.0000000    0.0000000    0.0000000
O        2.1126900000     1.0209100000    -0.5239800000  0.00    0.0000000    0.0000000    0.0000000
O        1.6013400000    -1.1317700000    -0.7201400000  0.00    0.0000000    0.0000000    0.0000000
C        3.6240100000    -0.6379600000     0.3707500000  0.00    0.0000000    0.0000000    0.0000000
H        4.4968500000    -0.1855800000    -0.0923600000  0.00    0.0000000    0.0000000    0.0000000
H        3.5860100000    -0.3189100000     1.4100900000  0.00    0.0000000    0.0000000    0.0000000
H        3.6847500000    -1.7188200000     0.3180900000  0.00    0.0000000    0.0000000    0.0000000
O        0.4406200000    -0.6545600000    -1.3591900000  0.00    0.0000000    0.0000000    0.0000000
H        0.6031600000     0.3120500000    -1.3850000000  0.00    0.0000000    0.0000000    0.0000000
C       -2.1746300000    -0.0967700000     0.0545800000  0.00    0.0000000    0.0000000    0.0000000
C       -2.6196900000     0.8950800000    -0.7238800000  0.00    0.0000000    0.0000000    0.0000000
H       -3.2087200000     0.7056600000    -1.6103400000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5087400000    -1.4435300000    -0.3303700000  0.00    0.0000000    0.0000000    0.0000000
N       -2.7621900000    -2.5280100000    -0.6048800000  0.00    0.0000000    0.0000000    0.0000000
C       -2.3338400000     2.2629200000    -0.4247300000  0.00    0.0000000    0.0000000    0.0000000
N       -2.1113000000     3.3664300000    -0.2000700000  0.00    0.0000000    0.0000000    0.0000000
C       -1.3607500000     0.0520200000     1.2999200000  0.00    0.0000000    0.0000000    0.0000000
H       -1.0988900000     1.0930200000     1.4706000000  0.00    0.0000000    0.0000000    0.0000000
H       -1.9248400000    -0.3222000000     2.1551900000  0.00    0.0000000    0.0000000    0.0000000
H       -0.4517100000    -0.5439000000     1.2160400000  0.00    0.0000000    0.0000000    0.0000000
20
E =   151.000000000000
C        2.4221800000    -0.1268600000    -0.3261100000  0.00    0.0000000    0.0000000    0.0000000
O        2.1379000000     1.0243900000    -0.5430200000  0.00    0.0000000    0.0000000    0.0000000
O        1.6042500000    -1.1310300000    -0.7027000000  0.00    0.0000000    0.0000000    0.0000000
C        3.6418600000    -0.6457700000     0.3604800000  0.00    0.0000000    0.0000000    0.0000000
H        4.5162200000    -0.1953900000    -0.1064700000  0.00    0.0000000    0.0000000    0.0000000
H        3.6047800000    -0.3261100000     1.4028500000  0.00    0.0000000    0.0000000    0.0000000
H        3.6994900000    -1.7305100000     0.3095400000  0.00    0.0000000    0.0000000    0.0000000
O        0.4422400000    -0.6470000000    -1.3372800000  0.00    0.0000000    0.0000000    0.0000000
H        0.6078900000     0.3192800000    -1.3631100000  0.00    0.0000000    0.0000000    0.0000000
C       -2.1821700000    -0.0958400000     0.0541800000  0.00    0.0000000    0.0000000    0.0000000
C       -2.6200300000     0.8934800000    -0.7316400000  0.00    0.0000000    0.0000000    0.0000000
H       -3.1960500000     0.7008700000    -1.6253100000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5067900000    -1.4442600000    -0.3325900000  0.00    0.0000000    0.0000000    0.0000000
N       -2.7536200000    -2.5298900000    -0.6083300000  0.00    0.0000000    0.0000000    0.0000000
C       -2.3427000000     2.2626400000    -0.4312400000  0.00    0.0000000    0.0000000    0.0000000
N       -2.1268600000     3.3672000000    -0.2057900000  0.00    0.0000000    0.0000000    0.0000000
C       -1.3856800000     0.0576200000     1.3093100000  0.00    0.0000000    0.0000000    0.0000000
H       -1.1339300000     1.1003500000     1.4843000000  0.00    0.0000000    0.0000000    0.0000000
H       -1.9572900000    -0.3219300000     2.1564200000  0.00    0.0000000    0.0000000    0.0000000
H       -0.4717000000    -0.5312300000     1.2364900000  0.00    0.0000000    0.0000000    0.0000000
20
E =   150.000000000000
C        2.4274700000    -0.1314200000    -0.3158600000  0.00    0.0000000    0.0000000    0.0000000
O        2.1313100000     1.0183900000    -0.5051900000  0.00    0.0000000    0.0000000    0.0000000
O        1.6154100000    -1.1335100000    -0.7089900000  0.00    0.0000000    0.0000000    0.0000000
C        3.6571800000    -0.6510100000     0.3509900000  0.00    0.0000000    0.0000000    0.0000000
H        4.5227000000    -0.1829000000    -0.1104900000  0.00    0.0000000    0.0000000    0.0000000
H        3.6267200000    -0.3557600000     1.3982700000  0.00    0.0000000    0.0000000    0.0000000
H        3.7246500000    -1.7303000000     0.2749800000  0.00    0.0000000    0.0000000    0.0000000
O        0.4450000000    -0.6488000000    -1.3266700000  0.00    0.0000000    0.0000000    0.0000000
H        0.6033600000     0.3166500000    -1.3319100000  0.00    0.0000000    0.0000000    0.0000000
C       -2.1877700000    -0.0932000000     0.0527700000  0.00    0.0000000    0.0000000    0.0000000
C       -2.6197200000     0.8908800000    -0.7429400000  0.00    0.0000000    0.0000000    0.0000000
H       -3.1876800000     0.6921500000    -1.6408800000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5073200000    -1.4443300000    -0.3290200000  0.00    0.0000000    0.0000000    0.0000000
N       -2.7503700000    -2.5319600000    -0.6003200000  0.00    0.0000000    0.0000000    0.0000000
C       -2.3466100000     2.2621400000    -0.4478400000  0.00    0.0000000    0.0000000    0.0000000
N       -2.1337800000     3.3682300000    -0.2267700000  0.00    0.0000000    0.0000000    0.0000000
C       -1.4018700000     0.0685900000     1.3140800000  0.00    0.0000000    0.0000000    0.0000000
H       -1.1603800000     1.1135800000     1.4896900000  0.00    0.0000000    0.0000000    0.0000000
H       -1.9764600000    -0.3151200000     2.1578100000  0.00    0.0000000    0.0000000    0.0000000
H       -0.4818300000    -0.5122900000     1.2482900000  0.00    0.0000000    0.0000000    0.0000000
20
E =   149.000000000000
C        2.4393400000    -0.1337100000    -0.3112100000  0.00    0.0000000    0.0000000    0.0000000
O        2.1458200000     1.0182600000    -0.5039000000  0.00    0.0000000    0.0000000    0.0000000
O        1.6185500000    -1.1351300000    -0.6883900000  0.00    0.0000000    0.0000000    0.0000000
C        3.6760500000    -0.6561100000     0.3400300000  0.00    0.0000000    0.0000000    0.0000000
H        4.5364900000    -0.1876800000    -0.1327100000  0.00    0.0000000    0.0000000    0.0000000
H        3.6586200000    -0.3618400000     1.3885900000  0.00    0.0000000    0.0000000    0.0000000
H        3.7413200000    -1.7368100000     0.2619300000  0.00    0.0000000    0.0000000    0.0000000
O        0.4417600000    -0.6475700000    -1.2908900000  0.00    0.0000000    0.0000000    0.0000000
H        0.6081400000     0.3199900000    -1.3173400000  0.00    0.0000000    0.0000000    0.0000000
C       -2.1952600000    -0.0918700000     0.0508000000  0.00    0.0000000    0.0000000    0.0000000
C       -2.6188900000     0.8890600000    -0.7532200000  0.00    0.0000000    0.0000000    0.0000000
H       -3.1741300000     0.6866200000    -1.6580200000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5062300000    -1.4448000000    -0.3316700000  0.00    0.0000000    0.0000000    0.0000000
N       -2.7431600000    -2.5336600000    -0.6033600000  0.00    0.0000000    0.0000000    0.0000000
C       -2.3529600000     2.2617500000    -0.4581900000  0.00    0.0000000    0.0000000    0.0000000
N       -2.1459000000     3.3689800000    -0.2374600000  0.00    0.0000000    0.0000000    0.0000000
C       -1.4261700000     0.0750100000     1.3214100000  0.00    0.0000000    0.0000000    0.0000000
H       -1.1937500000     1.1215500000     1.4998800000  0.00    0.0000000    0.0000000    0.0000000
H       -2.0080400000    -0.3125600000     2.1579000000  0.00    0.0000000    0.0000000    0.0000000
H       -0.5016200000    -0.4994700000     1.2658300000  0.00    0.0000000    0.0000000    0.0000000
20
E =   148.000000000000
C        2.4489200000    -0.1380200000    -0.3080100000  0.00    0.0000000    0.0000000    0.0000000
O        2.1460200000     1.0129700000    -0.4825500000  0.00    0.0000000    0.0000000    0.0000000
O        1.6305100000    -1.1391100000    -0.6899200000  0.00    0.0000000    0.0000000    0.0000000
C        3.6942600000    -0.6598600000     0.3275200000  0.00    0.0000000    0.0000000    0.0000000
H        4.5484300000    -0.1794800000    -0.1446900000  0.00    0.0000000    0.0000000    0.0000000
H        3.6809600000    -0.3784300000     1.3801700000  0.00    0.0000000    0.0000000    0.0000000
H        3.7666900000    -1.7393400000     0.2362600000  0.00    0.0000000    0.0000000    0.0000000
O        0.4465400000    -0.6515000000    -1.2791900000  0.00    0.0000000    0.0000000    0.0000000
H        0.5998600000     0.3137000000    -1.2729100000  0.00    0.0000000    0.0000000    0.0000000
C       -2.2015300000    -0.0892900000     0.0493700000  0.00    0.0000000    0.0000000    0.0000000
C       -2.6187400000     0.8875300000    -0.7630800000  0.00    0.0000000    0.0000000    0.0000000
H       -3.1639000000     0.6801300000    -1.6729800000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5057300000    -1.4444100000    -0.3308400000  0.00    0.0000000    0.0000000    0.0000000
N       -2.7378500000    -2.5348100000    -0.6004600000  0.00    0.0000000    0.0000000    0.0000000
C       -2.3594800000     2.2621000000    -0.4706200000  0.00    0.0000000    0.0000000    0.0000000
N       -2.1575900000     3.3706700000    -0.2517600000  0.00    0.0000000    0.0000000    0.0000000
C       -1.4457100000     0.0844100000     1.3271900000  0.00    0.0000000    0.0000000    0.0000000
H       -1.2222400000     1.1326700000     1.5065600000  0.00    0.0000000    0.0000000    0.0000000
H       -2.0327300000    -0.3061700000     2.1587600000  0.00    0.0000000    0.0000000    0.0000000
H       -0.5167000000    -0.4837800000     1.2812100000  0.00    0.0000000    0.0000000    0.0000000
20
E =   147.000000000000
C        2.4586000000    -0.1411700000    -0.3016100000  0.00    0.0000000    0.0000000    0.0000000
O        2.1533000000     1.0108200000    -0.4730400000  0.00    0.0000000    0.0000000    0.0000000
O        1.6365300000    -1.1434200000    -0.6736600000  0.00    0.0000000    0.0000000    0.0000000
C        3.7131000000    -0.6630000000     0.3151200000  0.00    0.0000000    0.0000000    0.0000000
H        4.5589000000    -0.1700400000    -0.1573400000  0.00    0.0000000    0.0000000    0.0000000
H        3.7090200000    -0.3988600000     1.3710800000  0.00    0.0000000    0.0000000    0.0000000
H        3.7915400000    -1.7391900000     0.2064600000  0.00    0.0000000    0.0000000    0.0000000
O        0.4430300000    -0.6563200000    -1.2430100000  0.00    0.0000000    0.0000000    0.0000000
H        0.6068600000     0.3120100000    -1.2676700000  0.00    0.0000000    0.0000000    0.0000000
C       -2.2086500000    -0.0871100000     0.0483700000  0.00    0.0000000    0.0000000    0.0000000
C       -2.6181900000     0.8868500000    -0.7714500000  0.00    0.0000000    0.0000000    0.0000000
H       -3.1521300000     0.6760400000    -1.6871600000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5059100000    -1.4437100000    -0.3321600000  0.00    0.0000000    0.0000000    0.0000000
N       -2.7333500000    -2.5350600000    -0.6019000000  0.00    0.0000000    0.0000000    0.0000000
C       -2.3657100000     2.2627600000    -0.4792600000  0.00    0.0000000    0.0000000    0.0000000
N       -2.1692800000     3.3723500000    -0.2606700000  0.00    0.0000000    0.0000000    0.0000000
C       -1.4680900000     0.0909800000     1.3344200000  0.00    0.0000000    0.0000000    0.0000000
H       -1.2506800000     1.1403200000     1.5147100000  0.00    0.0000000    0.0000000    0.0000000
H       -2.0627700000    -0.3009200000     2.1599900000  0.00    0.0000000    0.0000000    0.0000000
H       -0.5361100000    -0.4733300000     1.2987600000  0.00    0.0000000    0.0000000    0.0000000
20
E =   146.000000000000
C        2.4694500000    -0.1438000000    -0.3004100000  0.00    0.0000000    0.0000000    0.0000000
O        2.1542900000     1.0077800000    -0.4518400000  0.00    0.0000000    0.0000000    0.0000000
O        1.6512000000    -1.1454500000    -0.6802200000  0.00    0.0000000    0.0000000    0.0000000
C        3.7316000000    -0.6650600000     0.3012900000  0.00    0.0000000    0.0000000    0.0000000
H        4.5717200000    -0.1658200000    -0.1770700000  0.00    0.0000000    0.0000000    0.0000000
H        3.7349600000    -0.4049400000     1.3596100000  0.00    0.0000000    0.0000000    0.0000000
H        3.8133500000    -1.7419600000     0.1868300000  0.00    0.0000000    0.0000000    0.0000000
O        0.4512600000    -0.6572200000    -1.2357000000  0.00    0.0000000    0.0000000    0.0000000
H        0.5973700000     0.3096200000    -1.2182700000  0.00    0.0000000    0.0000000    0.0000000
C       -2.2152900000    -0.0860900000     0.0472800000  0.00    0.0000000    0.0000000    0.0000000
C       -2.6176000000     0.8853300000    -0.7791400000  0.00    0.0000000    0.0000000    0.0000000
H       -3.1414300000     0.6713000000    -1.6998600000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5069300000    -1.4439800000    -0.3330600000  0.00    0.0000000    0.0000000    0.0000000
N       -2.7305400000    -2.5361800000    -0.6025000000  0.00    0.0000000    0.0000000    0.0000000
C       -2.3715700000     2.2625800000    -0.4875800000  0.00    0.0000000    0.0000000    0.0000000
N       -2.1800300000     3.3730700000    -0.2693000000  0.00    0.0000000    0.0000000    0.0000000
C       -1.4888700000     0.0961900000     1.3407700000  0.00    0.0000000    0.0000000    0.0000000
H       -1.2738600000     1.1462400000     1.5202400000  0.00    0.0000000    0.0000000    0.0000000
H       -2.0925900000    -0.2934100000     2.1610200000  0.00    0.0000000    0.0000000    0.0000000
H       -0.5564900000    -0.4682100000     1.3179000000  0.00    0.0000000    0.0000000    0.0000000
20
E =   145.000000000000
C        2.4778600000    -0.1451100000    -0.2945900000  0.00    0.0000000    0.0000000    0.0000000
O        2.1570200000     1.0067000000    -0.4355200000  0.00    0.0000000    0.0000000    0.0000000
O        1.6581200000    -1.1485500000    -0.6687400000  0.00    0.0000000    0.0000000    0.0000000
C        3.7497300000    -0.6655200000     0.2865400000  0.00    0.0000000    0.0000000    0.0000000
H        4.5809100000    -0.1437700000    -0.1819700000  0.00    0.0000000    0.0000000    0.0000000
H        3.7555000000    -0.4341500000     1.3510100000  0.00    0.0000000    0.0000000    0.0000000
H        3.8434100000    -1.7375000000     0.1440200000  0.00    0.0000000    0.0000000    0.0000000
O        0.4470300000    -0.6627300000    -1.2003900000  0.00    0.0000000    0.0000000    0.0000000
H        0.6009300000     0.3062700000    -1.2064900000  0.00    0.0000000    0.0000000    0.0000000
C       -2.2213300000    -0.0849000000     0.0460800000  0.00    0.0000000    0.0000000    0.0000000
C       -2.6168400000     0.8846100000    -0.7858100000  0.00    0.0000000    0.0000000    0.0000000
H       -3.1315200000     0.6683200000    -1.7110800000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5082200000    -1.4436600000    -0.3349000000  0.00    0.0000000    0.0000000    0.0000000
N       -2.7287500000    -2.5363200000    -0.6049900000  0.00    0.0000000    0.0000000    0.0000000
C       -2.3762900000     2.2627900000    -0.4940900000  0.00    0.0000000    0.0000000    0.0000000
N       -2.1894000000     3.3740300000    -0.2756300000  0.00    0.0000000    0.0000000    0.0000000
C       -1.5079100000     0.1002100000     1.3462600000  0.00    0.0000000    0.0000000    0.0000000
H       -1.2898500000     1.1501300000     1.5229500000  0.00    0.0000000    0.0000000    0.0000000
H       -2.1223200000    -0.2824400000     2.1617300000  0.00    0.0000000    0.0000000    0.0000000
H       -0.5780700000    -0.4684200000     1.3356000000  0.00    0.0000000    0.0000000    0.0000000
20
E =   144.000000000000
C        2.4817300000    -0.1478100000    -0.2850500000  0.00    0.0000000    0.0000000    0.0000000
O        2.1442200000     1.0036400000    -0.3952500000  0.00    0.0000000    0.0000000    0.0000000
O        1.6748400000    -1.1515200000    -0.6838300000  0.00    0.0000000    0.0000000    0.0000000
C        3.7627000000    -0.6655100000     0.2762500000  0.00    0.0000000    0.0000000    0.0000000
H        4.5837800000    -0.1259300000    -0.1878400000  0.00    0.0000000    0.0000000    0.0000000
H        3.7770100000    -0.4568600000     1.3430400000  0.00    0.0000000    0.0000000    0.0000000
H        3.8655800000    -1.7310700000     0.1090200000  0.00    0.0000000    0.0000000    0.0000000
O        0.4566000000    -0.6637300000    -1.2104300000  0.00    0.0000000    0.0000000    0.0000000
H        0.5924800000     0.3030100000    -1.1674400000  0.00    0.0000000    0.0000000    0.0000000
C       -2.2252700000    -0.0842500000     0.0452900000  0.00    0.0000000    0.0000000    0.0000000
C       -2.6164800000     0.8833900000    -0.7913900000  0.00    0.0000000    0.0000000    0.0000000
H       -3.1255700000     0.6645900000    -1.7195200000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5099300000    -1.4439400000    -0.3340200000  0.00    0.0000000    0.0000000    0.0000000
N       -2.7291500000    -2.5373400000    -0.6021300000  0.00    0.0000000    0.0000000    0.0000000
C       -2.3807000000     2.2627300000    -0.5007700000  0.00    0.0000000    0.0000000    0.0000000
N       -2.1977800000     3.3747400000    -0.2829400000  0.00    0.0000000    0.0000000    0.0000000
C       -1.5200600000     0.1037900000     1.3501200000  0.00    0.0000000    0.0000000    0.0000000
H       -1.2951800000     1.1530300000     1.5217200000  0.00    0.0000000    0.0000000    0.0000000
H       -2.1441800000    -0.2685500000     2.1634500000  0.00    0.0000000    0.0000000    0.0000000
H       -0.5946500000    -0.4724200000     1.3517200000  0.00    0.0000000    0.0000000    0.0000000
20
E =   143.000000000000
C        2.4871700000    -0.1438700000    -0.2885800000  0.00    0.0000000    0.0000000    0.0000000
O        2.1425400000     1.0049300000    -0.3739700000  0.00    0.0000000    0.0000000    0.0000000
O        1.6805200000    -1.1463300000    -0.6919600000  0.00    0.0000000    0.0000000    0.0000000
C        3.7756500000    -0.6643500000     0.2582200000  0.00    0.0000000    0.0000000    0.0000000
H        4.5945000000    -0.1199800000    -0.2094000000  0.00    0.0000000    0.0000000    0.0000000
H        3.7918500000    -0.4596400000     1.3310200000  0.00    0.0000000    0.0000000    0.0000000
H        3.8817700000    -1.7334300000     0.0878600000  0.00    0.0000000    0.0000000    0.0000000
O        0.4515900000    -0.6649800000    -1.1732000000  0.00    0.0000000    0.0000000    0.0000000
H        0.5869000000     0.3067400000    -1.1418700000  0.00    0.0000000    0.0000000    0.0000000
C       -2.2298700000    -0.0854600000     0.0455100000  0.00    0.0000000    0.0000000    0.0000000
C       -2.6064100000     0.8816000000    -0.7983600000  0.00    0.0000000    0.0000000    0.0000000
H       -3.1036100000     0.6622300000    -1.7323900000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5144600000    -1.4450000000    -0.3345200000  0.00    0.0000000    0.0000000    0.0000000
N       -2.7342300000    -2.5381000000    -0.6033500000  0.00    0.0000000    0.0000000    0.0000000
C       -2.3695900000     2.2610000000    -0.5087500000  0.00    0.0000000    0.0000000    0.0000000
N       -2.1850200000     3.3729500000    -0.2919500000  0.00    0.0000000    0.0000000    0.0000000
C       -1.5409200000     0.1027800000     1.3584300000  0.00    0.0000000    0.0000000    0.0000000
H       -1.3189400000     1.1521600000     1.5331200000  0.00    0.0000000    0.0000000    0.0000000
H       -2.1741200000    -0.2705400000     2.1637000000  0.00    0.0000000    0.0000000    0.0000000
H       -0.6153200000    -0.4727100000     1.3704400000  0.00    0.0000000    0.0000000    0.0000000
20
E =   142.000000000000
C        2.4877900000    -0.1465700000    -0.2731300000  0.00    0.0000000    0.0000000    0.0000000
O        2.1370400000     1.0046200000    -0.3505700000  0.00    0.0000000    0.0000000    0.0000000
O        1.6834000000    -1.1488100000    -0.6808400000  0.00    0.0000000    0.0000000    0.0000000
C        3.7864300000    -0.6636100000     0.2468500000  0.00    0.0000000    0.0000000    0.0000000
H        4.5899200000    -0.1031200000    -0.2224900000  0.00    0.0000000    0.0000000    0.0000000
H        3.8242600000    -0.4812600000     1.3176500000  0.00    0.0000000    0.0000000    0.0000000
H        3.8969400000    -1.7230900000     0.0502400000  0.00    0.0000000    0.0000000    0.0000000
O        0.4512000000    -0.6613000000    -1.1718100000  0.00    0.0000000    0.0000000    0.0000000
H        0.5784400000     0.3085900000    -1.1153300000  0.00    0.0000000    0.0000000    0.0000000
C       -2.2344700000    -0.0861300000     0.0460500000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5980300000     0.8793000000    -0.8054700000  0.00    0.0000000    0.0000000    0.0000000
H       -3.0853500000     0.6584800000    -1.7445100000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5191400000    -1.4458900000    -0.3331100000  0.00    0.0000000    0.0000000    0.0000000
N       -2.7393900000    -2.5390500000    -0.6013100000  0.00    0.0000000    0.0000000    0.0000000
C       -2.3583200000     2.2586600000    -0.5184200000  0.00    0.0000000    0.0000000    0.0000000
N       -2.1709200000     3.3706300000    -0.3042600000  0.00    0.0000000    0.0000000    0.0000000
C       -1.5587400000     0.1041300000     1.3658300000  0.00    0.0000000    0.0000000    0.0000000
H       -1.3418000000     1.1541900000     1.5431100000  0.00    0.0000000    0.0000000    0.0000000
H       -2.1981800000    -0.2718200000     2.1650900000  0.00    0.0000000    0.0000000    0.0000000
H       -0.6310800000    -0.4679300000     1.3864400000  0.00    0.0000000    0.0000000    0.0000000
20
E =   141.000000000000
C        2.4950400000    -0.1434300000    -0.2785500000  0.00    0.0000000    0.0000000    0.0000000
O        2.1372900000     1.0018700000    -0.3287800000  0.00    0.0000000    0.0000000    0.0000000
O        1.6893600000    -1.1427300000    -0.6892200000  0.00    0.0000000    0.0000000    0.0000000
C        3.7996500000    -0.6619500000     0.2283200000  0.00    0.0000000    0.0000000    0.0000000
H        4.6026200000    -0.1000500000    -0.2440100000  0.00    0.0000000    0.0000000    0.0000000
H        3.8383900000    -0.4809500000     1.3031700000  0.00    0.0000000    0.0000000    0.0000000
H        3.9109600000    -1.7243800000     0.0315200000  0.00    0.0000000    0.0000000    0.0000000
O        0.4454200000    -0.6624300000    -1.1384300000  0.00    0.0000000    0.0000000    0.0000000
H        0.5699300000     0.3071300000    -1.0774200000  0.00    0.0000000    0.0000000    0.0000000
C       -2.2394600000    -0.0868800000     0.0453200000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5883300000     0.8779700000    -0.8130500000  0.00    0.0000000    0.0000000    0.0000000
H       -3.0643200000     0.6570300000    -1.7580400000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5235000000    -1.4465400000    -0.3347300000  0.00    0.0000000    0.0000000    0.0000000
N       -2.7436100000    -2.5395700000    -0.6035300000  0.00    0.0000000    0.0000000    0.0000000
C       -2.3471700000     2.2570100000    -0.5257300000  0.00    0.0000000    0.0000000    0.0000000
N       -2.1584500000     3.3686900000    -0.3112700000  0.00    0.0000000    0.0000000    0.0000000
C       -1.5795300000     0.1041300000     1.3730300000  0.00    0.0000000    0.0000000    0.0000000
H       -1.3698200000     1.1549100000     1.5550000000  0.00    0.0000000    0.0000000    0.0000000
H       -2.2253700000    -0.2769700000     2.1643600000  0.00    0.0000000    0.0000000    0.0000000
H       -0.6491000000    -0.4628800000     1.4020300000  0.00    0.0000000    0.0000000    0.0000000
20
E =   140.000000000000
C        2.4991300000    -0.1435300000    -0.2708500000  0.00    0.0000000    0.0000000    0.0000000
O        2.1419400000     1.0079900000    -0.3296000000  0.00    0.0000000    0.0000000    0.0000000
O        1.6895200000    -1.1475400000    -0.6658400000  0.00    0.0000000    0.0000000    0.0000000
C        3.8117700000    -0.6616800000     0.2151400000  0.00    0.0000000    0.0000000    0.0000000
H        4.6036600000    -0.0868100000    -0.2590700000  0.00    0.0000000    0.0000000    0.0000000
H        3.8660500000    -0.4990600000     1.2903700000  0.00    0.0000000    0.0000000    0.0000000
H        3.9267400000    -1.7184600000    -0.0019500000  0.00    0.0000000    0.0000000    0.0000000
O        0.4439800000    -0.6620200000    -1.1168500000  0.00    0.0000000    0.0000000    0.0000000
H        0.5688900000     0.3091600000    -1.0578300000  0.00    0.0000000    0.0000000    0.0000000
C       -2.2450300000    -0.0873400000     0.0450900000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5787200000     0.8767900000    -0.8200100000  0.00    0.0000000    0.0000000    0.0000000
H       -3.0414600000     0.6556100000    -1.7712700000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5274000000    -1.4470500000    -0.3359000000  0.00    0.0000000    0.0000000    0.0000000
N       -2.7469000000    -2.5400800000    -0.6051800000  0.00    0.0000000    0.0000000    0.0000000
C       -2.3368500000     2.2554200000    -0.5316000000  0.00    0.0000000    0.0000000    0.0000000
N       -2.1470900000     3.3667500000    -0.3161800000  0.00    0.0000000    0.0000000    0.0000000
C       -1.6026000000     0.1046300000     1.3809700000  0.00    0.0000000    0.0000000    0.0000000
H       -1.4021100000     1.1562600000     1.5679900000  0.00    0.0000000    0.0000000    0.0000000
H       -2.2548500000    -0.2829500000     2.1635700000  0.00    0.0000000    0.0000000    0.0000000
H       -0.6686600000    -0.4561000000     1.4190200000  0.00    0.0000000    0.0000000    0.0000000
20
E =   139.000000000000
C        2.5044600000    -0.1459700000    -0.2661000000  0.00    0.0000000    0.0000000    0.0000000
O        2.1356200000     0.9965100000    -0.2859300000  0.00    0.0000000    0.0000000    0.0000000
O        1.7012300000    -1.1425200000    -0.6861300000  0.00    0.0000000    0.0000000    0.0000000
C        3.8245300000    -0.6609500000     0.2001300000  0.00    0.0000000    0.0000000    0.0000000
H        4.6091100000    -0.0775900000    -0.2757100000  0.00    0.0000000    0.0000000    0.0000000
H        3.8871300000    -0.5063100000     1.2765600000  0.00    0.0000000    0.0000000    0.0000000
H        3.9430300000    -1.7156300000    -0.0269500000  0.00    0.0000000    0.0000000    0.0000000
O        0.4453600000    -0.6629800000    -1.1072000000  0.00    0.0000000    0.0000000    0.0000000
H        0.5639300000     0.3055400000    -1.0316500000  0.00    0.0000000    0.0000000    0.0000000
C       -2.2504700000    -0.0869600000     0.0458400000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5703300000     0.8747800000    -0.8272400000  0.00    0.0000000    0.0000000    0.0000000
H       -3.0216900000     0.6515500000    -1.7838400000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5313700000    -1.4473800000    -0.3336900000  0.00    0.0000000    0.0000000    0.0000000
N       -2.7500100000    -2.5409700000    -0.6014000000  0.00    0.0000000    0.0000000    0.0000000
C       -2.3277000000     2.2536300000    -0.5404300000  0.00    0.0000000    0.0000000    0.0000000
N       -2.1369000000     3.3650600000    -0.3266500000  0.00    0.0000000    0.0000000    0.0000000
C       -1.6241300000     0.1085600000     1.3893100000  0.00    0.0000000    0.0000000    0.0000000
H       -1.4304600000     1.1611100000     1.5778400000  0.00    0.0000000    0.0000000    0.0000000
H       -2.2837300000    -0.2816500000     2.1649400000  0.00    0.0000000    0.0000000    0.0000000
H       -0.6875900000    -0.4478200000     1.4382900000  0.00    0.0000000    0.0000000    0.0000000
20
E =   138.000000000000
C        2.5143700000    -0.1433900000    -0.2695700000  0.00    0.0000000    0.0000000    0.0000000
O        2.1495300000     1.0044200000    -0.3019500000  0.00    0.0000000    0.0000000    0.0000000
O        1.7024700000    -1.1452700000    -0.6638200000  0.00    0.0000000    0.0000000    0.0000000
C        3.8382800000    -0.6600600000     0.1859300000  0.00    0.0000000    0.0000000    0.0000000
H        4.6193100000    -0.0683000000    -0.2855000000  0.00    0.0000000    0.0000000    0.0000000
H        3.9043900000    -0.5199600000     1.2642900000  0.00    0.0000000    0.0000000    0.0000000
H        3.9590700000    -1.7116000000    -0.0543800000  0.00    0.0000000    0.0000000    0.0000000
O        0.4437500000    -0.6633200000    -1.0765200000  0.00    0.0000000    0.0000000    0.0000000
H        0.5657500000     0.3072100000    -1.0111500000  0.00    0.0000000    0.0000000    0.0000000
C       -2.2565900000    -0.0878300000     0.0455600000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5604500000     0.8734300000    -0.8336400000  0.00    0.0000000    0.0000000    0.0000000
H       -2.9966700000     0.6499800000    -1.7970100000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5335800000    -1.4482900000    -0.3365800000  0.00    0.0000000    0.0000000    0.0000000
N       -2.7494900000    -2.5419300000    -0.6062600000  0.00    0.0000000    0.0000000    0.0000000
C       -2.3193500000     2.2520600000    -0.5444100000  0.00    0.0000000    0.0000000    0.0000000
N       -2.1293700000     3.3632900000    -0.3287100000  0.00    0.0000000    0.0000000    0.0000000
C       -1.6515600000     0.1083100000     1.3984200000  0.00    0.0000000    0.0000000    0.0000000
H       -1.4620100000     1.1610700000     1.5899600000  0.00    0.0000000    0.0000000    0.0000000
H       -2.3225000000    -0.2827100000     2.1636400000  0.00    0.0000000    0.0000000    0.0000000
H       -0.7153500000    -0.4471200000     1.4617000000  0.00    0.0000000    0.0000000    0.0000000
20
E =   137.000000000000
C        2.5194500000    -0.1441600000    -0.2616400000  0.00    0.0000000    0.0000000    0.0000000
O        2.1449100000     0.9997300000    -0.2662400000  0.00    0.0000000    0.0000000    0.0000000
O        1.7127800000    -1.1432200000    -0.6716700000  0.00    0.0000000    0.0000000    0.0000000
C        3.8513900000    -0.6583300000     0.1724100000  0.00    0.0000000    0.0000000    0.0000000
H        4.6234100000    -0.0553200000    -0.2995700000  0.00    0.0000000    0.0000000    0.0000000
H        3.9286200000    -0.5317900000     1.2516700000  0.00    0.0000000    0.0000000    0.0000000
H        3.9762700000    -1.7057200000    -0.0833900000  0.00    0.0000000    0.0000000    0.0000000
O        0.4464500000    -0.6640300000    -1.0631800000  0.00    0.0000000    0.0000000    0.0000000
H        0.5627800000     0.3055800000    -0.9833300000  0.00    0.0000000    0.0000000    0.0000000
C       -2.2609700000    -0.0886300000     0.0447600000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5499600000     0.8696500000    -0.8426600000  0.00    0.0000000    0.0000000    0.0000000
H       -2.9718800000     0.6431200000    -1.8117000000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5340400000    -1.4502300000    -0.3360900000  0.00    0.0000000    0.0000000    0.0000000
N       -2.7474100000    -2.5447300000    -0.6043000000  0.00    0.0000000    0.0000000    0.0000000
C       -2.3113200000     2.2490800000    -0.5549400000  0.00    0.0000000    0.0000000    0.0000000
N       -2.1230400000     3.3609100000    -0.3409100000  0.00    0.0000000    0.0000000    0.0000000
C       -1.6766400000     0.1121000000     1.4060300000  0.00    0.0000000    0.0000000    0.0000000
H       -1.4901900000     1.1655400000     1.5968200000  0.00    0.0000000    0.0000000    0.0000000
H       -2.3592700000    -0.2765700000     2.1621800000  0.00    0.0000000    0.0000000    0.0000000
H       -0.7413300000    -0.4429800000     1.4857500000  0.00    0.0000000    0.0000000    0.0000000
20
E =   136.000000000000
C        2.5266500000    -0.1428700000    -0.2551300000  0.00    0.0000000    0.0000000    0.0000000
O        2.1464900000     0.9996400000    -0.2427100000  0.00    0.0000000    0.0000000    0.0000000
O        1.7204200000    -1.1416000000    -0.6674400000  0.00    0.0000000    0.0000000    0.0000000
C        3.8658500000    -0.6555800000     0.1582900000  0.00    0.0000000    0.0000000    0.0000000
H        4.6296800000    -0.0414700000    -0.3128500000  0.00    0.0000000    0.0000000    0.0000000
H        3.9532000000    -0.5439500000     1.2385700000  0.00    0.0000000    0.0000000    0.0000000
H        3.9940800000    -1.6986800000    -0.1135100000  0.00    0.0000000    0.0000000    0.0000000
O        0.4474300000    -0.6640800000    -1.0391300000  0.00    0.0000000    0.0000000    0.0000000
H        0.5600800000     0.3055700000    -0.9505800000  0.00    0.0000000    0.0000000    0.0000000
C       -2.2657900000    -0.0905700000     0.0428000000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5408300000     0.8646400000    -0.8522400000  0.00    0.0000000    0.0000000    0.0000000
H       -2.9485700000     0.6348300000    -1.8264600000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5341600000    -1.4534900000    -0.3366800000  0.00    0.0000000    0.0000000    0.0000000
N       -2.7443600000    -2.5489600000    -0.6034400000  0.00    0.0000000    0.0000000    0.0000000
C       -2.3059800000     2.2450800000    -0.5658200000  0.00    0.0000000    0.0000000    0.0000000
N       -2.1204500000     3.3576600000    -0.3532300000  0.00    0.0000000    0.0000000    0.0000000
C       -1.7018100000     0.1151000000     1.4117200000  0.00    0.0000000    0.0000000    0.0000000
H       -1.5157200000     1.1690200000     1.6004400000  0.00    0.0000000    0.0000000    0.0000000
H       -2.3969000000    -0.2684100000     2.1590200000  0.00    0.0000000    0.0000000    0.0000000
H       -0.7693000000    -0.4418700000     1.5083500000  0.00    0.0000000    0.0000000    0.0000000
20
E =   135.000000000000
C        2.5324500000    -0.1413500000    -0.2448300000  0.00    0.0000000    0.0000000    0.0000000
O        2.1448500000     0.9979200000    -0.2066600000  0.00    0.0000000    0.0000000    0.0000000
O        1.7283800000    -1.1377100000    -0.6670300000  0.00    0.0000000    0.0000000    0.0000000
C        3.8795200000    -0.6521200000     0.1438400000  0.00    0.0000000    0.0000000    0.0000000
H        4.6337200000    -0.0251100000    -0.3256800000  0.00    0.0000000    0.0000000    0.0000000
H        3.9791600000    -0.5582400000     1.2245200000  0.00    0.0000000    0.0000000    0.0000000
H        4.0109400000    -1.6894000000    -0.1472900000  0.00    0.0000000    0.0000000    0.0000000
O        0.4484200000    -0.6619000000    -1.0158900000  0.00    0.0000000    0.0000000    0.0000000
H        0.5561000000     0.3062800000    -0.9097200000  0.00    0.0000000    0.0000000    0.0000000
C       -2.2699300000    -0.0933100000     0.0401800000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5353200000     0.8578200000    -0.8620300000  0.00    0.0000000    0.0000000    0.0000000
H       -2.9323800000     0.6234700000    -1.8395000000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5338900000    -1.4580300000    -0.3359300000  0.00    0.0000000    0.0000000    0.0000000
N       -2.7409600000    -2.5548100000    -0.5998300000  0.00    0.0000000    0.0000000    0.0000000
C       -2.3046600000     2.2397300000    -0.5790900000  0.00    0.0000000    0.0000000    0.0000000
N       -2.1225700000     3.3533500000    -0.3690100000  0.00    0.0000000    0.0000000    0.0000000
C       -1.7213400000     0.1187500000     1.4142800000  0.00    0.0000000    0.0000000    0.0000000
H       -1.5341000000     1.1731700000     1.5989300000  0.00    0.0000000    0.0000000    0.0000000
H       -2.4263300000    -0.2580300000     2.1554400000  0.00    0.0000000    0.0000000    0.0000000
H       -0.7920700000    -0.4404900000     1.5252900000  0.00    0.0000000    0.0000000    0.0000000
20
E =   134.000000000000
C        2.5368600000    -0.1403700000    -0.2328700000  0.00    0.0000000    0.0000000    0.0000000
O        2.1397600000     0.9940500000    -0.1637200000  0.00    0.0000000    0.0000000    0.0000000
O        1.7370500000    -1.1335500000    -0.6704400000  0.00    0.0000000    0.0000000    0.0000000
C        3.8922000000    -0.6479500000     0.1296700000  0.00    0.0000000    0.0000000    0.0000000
H        4.6356800000    -0.0072800000    -0.3382500000  0.00    0.0000000    0.0000000    0.0000000
H        4.0054600000    -0.5724700000     1.2100800000  0.00    0.0000000    0.0000000    0.0000000
H        4.0271200000    -1.6784500000    -0.1819000000  0.00    0.0000000    0.0000000    0.0000000
O        0.4489000000    -0.6616800000    -0.9917900000  0.00    0.0000000    0.0000000    0.0000000
H        0.5516900000     0.3076400000    -0.8730900000  0.00    0.0000000    0.0000000    0.0000000
C       -2.2746300000    -0.0954600000     0.0381000000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5352800000     0.8514400000    -0.8700100000  0.00    0.0000000    0.0000000    0.0000000
H       -2.9245600000     0.6122300000    -1.8494400000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5320500000    -1.4623000000    -0.3346700000  0.00    0.0000000    0.0000000    0.0000000
N       -2.7338400000    -2.5606400000    -0.5958500000  0.00    0.0000000    0.0000000    0.0000000
C       -2.3091400000     2.2345300000    -0.5914700000  0.00    0.0000000    0.0000000    0.0000000
N       -2.1284200000     3.3481700000    -0.3853000000  0.00    0.0000000    0.0000000    0.0000000
C       -1.7356800000     0.1225200000     1.4153200000  0.00    0.0000000    0.0000000    0.0000000
H       -1.5467900000     1.1795900000     1.5941000000  0.00    0.0000000    0.0000000    0.0000000
H       -2.4485000000    -0.2499700000     2.1558400000  0.00    0.0000000    0.0000000    0.0000000
H       -0.8058200000    -0.4400400000     1.5357100000  0.00    0.0000000    0.0000000    0.0000000
20
E =   133.000000000000
C        2.5429500000    -0.1356800000    -0.2303900000  0.00    0.0000000    0.0000000    0.0000000
O        2.1405500000     0.9948800000    -0.1401700000  0.00    0.0000000    0.0000000    0.0000000
O        1.7441700000    -1.1258500000    -0.6756000000  0.00    0.0000000    0.0000000    0.0000000
C        3.9037600000    -0.6423600000     0.1151000000  0.00    0.0000000    0.0000000    0.0000000
H        4.6415300000     0.0059800000    -0.3534100000  0.00    0.0000000    0.0000000    0.0000000
H        4.0242600000    -0.5764500000     1.1969800000  0.00    0.0000000    0.0000000    0.0000000
H        4.0407700000    -1.6713000000    -0.2067900000  0.00    0.0000000    0.0000000    0.0000000
O        0.4514400000    -0.6541500000    -0.9815400000  0.00    0.0000000    0.0000000    0.0000000
H        0.5489200000     0.3083400000    -0.8345900000  0.00    0.0000000    0.0000000    0.0000000
C       -2.2778500000    -0.1005000000     0.0377800000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5285500000     0.8450100000    -0.8751000000  0.00    0.0000000    0.0000000    0.0000000
H       -2.9123600000     0.6043500000    -1.8563200000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5393800000    -1.4674200000    -0.3322300000  0.00    0.0000000    0.0000000    0.0000000
N       -2.7441900000    -2.5659400000    -0.5912800000  0.00    0.0000000    0.0000000    0.0000000
C       -2.3019300000     2.2292500000    -0.5985900000  0.00    0.0000000    0.0000000    0.0000000
N       -2.1245600000     3.3450600000    -0.3929200000  0.00    0.0000000    0.0000000    0.0000000
C       -1.7504200000     0.1201900000     1.4189000000  0.00    0.0000000    0.0000000    0.0000000
H       -1.5388000000     1.1701000000     1.5911600000  0.00    0.0000000    0.0000000    0.0000000
H       -2.4787000000    -0.2231800000     2.1501100000  0.00    0.0000000    0.0000000    0.0000000
H       -0.8416200000    -0.4603200000     1.5588900000  0.00    0.0000000    0.0000000    0.0000000
20
E =   132.000000000000
C        2.5463300000    -0.1314700000    -0.2213100000  0.00    0.0000000    0.0000000    0.0000000
O        2.1402700000     0.9985700000    -0.1174500000  0.00    0.0000000    0.0000000    0.0000000
O        1.7475200000    -1.1208100000    -0.6689700000  0.00    0.0000000    0.0000000    0.0000000
C        3.9131700000    -0.6348400000     0.1013200000  0.00    0.0000000    0.0000000    0.0000000
H        4.6407200000     0.0273000000    -0.3601700000  0.00    0.0000000    0.0000000    0.0000000
H        4.0464000000    -0.5907200000     1.1808700000  0.00    0.0000000    0.0000000    0.0000000
H        4.0524700000    -1.6532400000    -0.2435700000  0.00    0.0000000    0.0000000    0.0000000
O        0.4497300000    -0.6512000000    -0.9563900000  0.00    0.0000000    0.0000000    0.0000000
H        0.5457800000     0.3144300000    -0.8083800000  0.00    0.0000000    0.0000000    0.0000000
C       -2.2859000000    -0.1045500000     0.0382700000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5227700000     0.8383600000    -0.8806600000  0.00    0.0000000    0.0000000    0.0000000
H       -2.9008700000     0.5956500000    -1.8635700000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5544600000    -1.4710900000    -0.3280600000  0.00    0.0000000    0.0000000    0.0000000
N       -2.7660700000    -2.5687800000    -0.5839200000  0.00    0.0000000    0.0000000    0.0000000
C       -2.2855000000     2.2215300000    -0.6098800000  0.00    0.0000000    0.0000000    0.0000000
N       -2.0955000000     3.3353900000    -0.4095500000  0.00    0.0000000    0.0000000    0.0000000
C       -1.7652000000     0.1175000000     1.4216500000  0.00    0.0000000    0.0000000    0.0000000
H       -1.5644000000     1.1725900000     1.5958700000  0.00    0.0000000    0.0000000    0.0000000
H       -2.4946000000    -0.2380200000     2.1521500000  0.00    0.0000000    0.0000000    0.0000000
H       -0.8471100000    -0.4566200000     1.5617400000  0.00    0.0000000    0.0000000    0.0000000
20
E =   131.000000000000
C        2.5482000000    -0.1212400000    -0.2188500000  0.00    0.0000000    0.0000000    0.0000000
O        2.1368400000     1.0010200000    -0.0866300000  0.00    0.0000000    0.0000000    0.0000000
O        1.7504200000    -1.1060000000    -0.6782600000  0.00    0.0000000    0.0000000    0.0000000
C        3.9192700000    -0.6251100000     0.0867300000  0.00    0.0000000    0.0000000    0.0000000
H        4.6429500000     0.0403300000    -0.3790700000  0.00    0.0000000    0.0000000    0.0000000
H        4.0609000000    -0.5860900000     1.1667200000  0.00    0.0000000    0.0000000    0.0000000
H        4.0568300000    -1.6435800000    -0.2641200000  0.00    0.0000000    0.0000000    0.0000000
O        0.4478700000    -0.6394500000    -0.9447900000  0.00    0.0000000    0.0000000    0.0000000
H        0.5391500000     0.3194700000    -0.7691000000  0.00    0.0000000    0.0000000    0.0000000
C       -2.2899900000    -0.1117900000     0.0384400000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5132900000     0.8298200000    -0.8854700000  0.00    0.0000000    0.0000000    0.0000000
H       -2.8865100000     0.5867000000    -1.8701800000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5663100000    -1.4775300000    -0.3250700000  0.00    0.0000000    0.0000000    0.0000000
N       -2.7826900000    -2.5749800000    -0.5791500000  0.00    0.0000000    0.0000000    0.0000000
C       -2.2676400000     2.2123200000    -0.6178100000  0.00    0.0000000    0.0000000    0.0000000
N       -2.0715100000     3.3260000000    -0.4195300000  0.00    0.0000000    0.0000000    0.0000000
C       -1.7766500000     0.1108400000     1.4246400000  0.00    0.0000000    0.0000000    0.0000000
H       -1.5553300000     1.1613100000     1.5925500000  0.00    0.0000000    0.0000000    0.0000000
H       -2.5187100000    -0.2217800000     2.1506600000  0.00    0.0000000    0.0000000    0.0000000
H       -0.8738000000    -0.4802700000     1.5782800000  0.00    0.0000000    0.0000000    0.0000000
20
E =   130.000000000000
C        2.5479900000    -0.1151500000    -0.2122300000  0.00    0.0000000    0.0000000    0.0000000
O        2.1369200000     1.0098400000    -0.0730700000  0.00    0.0000000    0.0000000    0.0000000
O        1.7487200000    -1.0988700000    -0.6736200000  0.00    0.0000000    0.0000000    0.0000000
C        3.9234400000    -0.6160800000     0.0744500000  0.00    0.0000000    0.0000000    0.0000000
H        4.6377400000     0.0620500000    -0.3858000000  0.00    0.0000000    0.0000000    0.0000000
H        4.0754900000    -0.5940400000     1.1523400000  0.00    0.0000000    0.0000000    0.0000000
H        4.0640200000    -1.6261800000    -0.2956300000  0.00    0.0000000    0.0000000    0.0000000
O        0.4436800000    -0.6300400000    -0.9286400000  0.00    0.0000000    0.0000000    0.0000000
H        0.5348900000     0.3306800000    -0.7505800000  0.00    0.0000000    0.0000000    0.0000000
C       -2.2944500000    -0.1187800000     0.0396300000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5001300000     0.8217200000    -0.8896700000  0.00    0.0000000    0.0000000    0.0000000
H       -2.8669300000     0.5790600000    -1.8768700000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5813500000    -1.4829600000    -0.3213800000  0.00    0.0000000    0.0000000    0.0000000
N       -2.8071900000    -2.5787900000    -0.5733500000  0.00    0.0000000    0.0000000    0.0000000
C       -2.2408100000     2.2022500000    -0.6251100000  0.00    0.0000000    0.0000000    0.0000000
N       -2.0313300000     3.3137200000    -0.4292000000  0.00    0.0000000    0.0000000    0.0000000
C       -1.7911000000     0.1037300000     1.4295000000  0.00    0.0000000    0.0000000    0.0000000
H       -1.5636100000     1.1535200000     1.5963600000  0.00    0.0000000    0.0000000    0.0000000
H       -2.5423400000    -0.2218000000     2.1500900000  0.00    0.0000000    0.0000000    0.0000000
H       -0.8936600000    -0.4938600000     1.5927600000  0.00    0.0000000    0.0000000    0.0000000
20
E =   129.000000000000
C        2.5504300000    -0.1084600000    -0.2149700000  0.00    0.0000000    0.0000000    0.0000000
O        2.1305400000     1.0032400000    -0.0480900000  0.00    0.0000000    0.0000000    0.0000000
O        1.7556500000    -1.0842200000    -0.6907000000  0.00    0.0000000    0.0000000    0.0000000
C        3.9290600000    -0.6063300000     0.0622600000  0.00    0.0000000    0.0000000    0.0000000
H        4.6418900000     0.0770000000    -0.3933900000  0.00    0.0000000    0.0000000    0.0000000
H        4.0813500000    -0.5930700000     1.1409600000  0.00    0.0000000    0.0000000    0.0000000
H        4.0717300000    -1.6139700000    -0.3154400000  0.00    0.0000000    0.0000000    0.0000000
O        0.4443600000    -0.6252300000    -0.9241200000  0.00    0.0000000    0.0000000    0.0000000
H        0.5286800000     0.3276700000    -0.7194500000  0.00    0.0000000    0.0000000    0.0000000
C       -2.3005200000    -0.1233100000     0.0414800000  0.00    0.0000000    0.0000000    0.0000000
C       -2.4881200000     0.8154100000    -0.8934300000  0.00    0.0000000    0.0000000    0.0000000
H       -2.8492900000     0.5726900000    -1.8826800000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5984500000    -1.4861800000    -0.3162900000  0.00    0.0000000    0.0000000    0.0000000
N       -2.8322600000    -2.5811400000    -0.5659600000  0.00    0.0000000    0.0000000    0.0000000
C       -2.2148600000     2.1940700000    -0.6322000000  0.00    0.0000000    0.0000000    0.0000000
N       -1.9941900000     3.3040100000    -0.4384700000  0.00    0.0000000    0.0000000    0.0000000
C       -1.8058000000     0.1000600000     1.4343400000  0.00    0.0000000    0.0000000    0.0000000
H       -1.5674800000     1.1479700000     1.5981100000  0.00    0.0000000    0.0000000    0.0000000
H       -2.5662300000    -0.2134000000     2.1504400000  0.00    0.0000000    0.0000000    0.0000000
H       -0.9164900000    -0.5068100000     1.6076000000  0.00    0.0000000    0.0000000    0.0000000
20
E =   128.000000000000
C        2.5549500000    -0.1014800000    -0.2131500000  0.00    0.0000000    0.0000000    0.0000000
O        2.1386500000     1.0207100000    -0.0620300000  0.00    0.0000000    0.0000000    0.0000000
O        1.7547500000    -1.0898000000    -0.6654400000  0.00    0.0000000    0.0000000    0.0000000
C        3.9369000000    -0.5967300000     0.0530000000  0.00    0.0000000    0.0000000    0.0000000
H        4.6425500000     0.0967700000    -0.3975700000  0.00    0.0000000    0.0000000    0.0000000
H        4.0961700000    -0.5971500000     1.1303700000  0.00    0.0000000    0.0000000    0.0000000
H        4.0827700000    -1.5980900000    -0.3388200000  0.00    0.0000000    0.0000000    0.0000000
O        0.4442000000    -0.6260800000    -0.9034000000  0.00    0.0000000    0.0000000    0.0000000
H        0.5291300000     0.3321700000    -0.7104900000  0.00    0.0000000    0.0000000    0.0000000
C       -2.3092200000    -0.1279400000     0.0419900000  0.00    0.0000000    0.0000000    0.0000000
C       -2.4795900000     0.8112100000    -0.8954500000  0.00    0.0000000    0.0000000    0.0000000
H       -2.8376800000     0.5713900000    -1.8864900000  0.00    0.0000000    0.0000000    0.0000000
C       -2.6215700000    -1.4874400000    -0.3156400000  0.00    0.0000000    0.0000000    0.0000000
N       -2.8671400000    -2.5797000000    -0.5652200000  0.00    0.0000000    0.0000000    0.0000000
C       -2.1901900000     2.1864400000    -0.6347200000  0.00    0.0000000    0.0000000    0.0000000
N       -1.9559000000     3.2935100000    -0.4414300000  0.00    0.0000000    0.0000000    0.0000000
C       -1.8203000000     0.0917800000     1.4374100000  0.00    0.0000000    0.0000000    0.0000000
H       -1.5707500000     1.1366500000     1.6012200000  0.00    0.0000000    0.0000000    0.0000000
H       -2.5881300000    -0.2114700000     2.1492700000  0.00    0.0000000    0.0000000    0.0000000
H       -0.9395700000    -0.5247600000     1.6165800000  0.00    0.0000000    0.0000000    0.0000000
20
E =   127.000000000000
C        2.5566600000    -0.0988400000    -0.2086000000  0.00    0.0000000    0.0000000    0.0000000
O        2.1270800000     1.0084600000    -0.0161800000  0.00    0.0000000    0.0000000    0.0000000
O        1.7667300000    -1.0769200000    -0.6931600000  0.00    0.0000000    0.0000000    0.0000000
C        3.9441400000    -0.5871900000     0.0415300000  0.00    0.0000000    0.0000000    0.0000000
H        4.6437800000     0.1144500000    -0.4069000000  0.00    0.0000000    0.0000000    0.0000000
H        4.1089600000    -0.5961000000     1.1183500000  0.00    0.0000000    0.0000000    0.0000000
H        4.0940000000    -1.5843900000    -0.3600900000  0.00    0.0000000    0.0000000    0.0000000
O        0.4472500000    -0.6272900000    -0.8997000000  0.00    0.0000000    0.0000000    0.0000000
H        0.5255800000     0.3274900000    -0.6816200000  0.00    0.0000000    0.0000000    0.0000000
C       -2.3163500000    -0.1309700000     0.0431700000  0.00    0.0000000    0.0000000    0.0000000
C       -2.4733600000     0.8064000000    -0.8983400000  0.00    0.0000000    0.0000000    0.0000000
H       -2.8301400000     0.5665500000    -1.8898700000  0.00    0.0000000    0.0000000    0.0000000
C       -2.6414600000    -1.4885000000    -0.3108800000  0.00    0.0000000    0.0000000    0.0000000
N       -2.8973200000    -2.5791400000    -0.5576200000  0.00    0.0000000    0.0000000    0.0000000
C       -2.1703300000     2.1795800000    -0.6418900000  0.00    0.0000000    0.0000000    0.0000000
N       -1.9243200000     3.2848100000    -0.4526300000  0.00    0.0000000    0.0000000    0.0000000
C       -1.8303100000     0.0890400000     1.4396200000  0.00    0.0000000    0.0000000    0.0000000
H       -1.5748600000     1.1332200000     1.6016500000  0.00    0.0000000    0.0000000    0.0000000
H       -2.6023100000    -0.2082300000     2.1499800000  0.00    0.0000000    0.0000000    0.0000000
H       -0.9534000000    -0.5324500000     1.6231900000  0.00    0.0000000    0.0000000    0.0000000
20
E =   126.000000000000
C        2.5605800000    -0.0978000000    -0.1999200000  0.00    0.0000000    0.0000000    0.0000000
O        2.1242900000     1.0071200000     0.0033700000  0.00    0.0000000    0.0000000    0.0000000
O        1.7752600000    -1.0798700000    -0.6888300000  0.00    0.0000000    0.0000000    0.0000000
C        3.9542000000    -0.5765000000     0.0342100000  0.00    0.0000000    0.0000000    0.0000000
H        4.6412200000     0.1381800000    -0.4128700000  0.00    0.0000000    0.0000000    0.0000000
H        4.1314000000    -0.5966500000     1.1086000000  0.00    0.0000000    0.0000000    0.0000000
H        4.1103900000    -1.5664000000    -0.3821300000  0.00    0.0000000    0.0000000    0.0000000
O        0.4565200000    -0.6297500000    -0.9037500000  0.00    0.0000000    0.0000000    0.0000000
H        0.5213900000     0.3108000000    -0.6520600000  0.00    0.0000000    0.0000000    0.0000000
C       -2.3266200000    -0.1326200000     0.0429500000  0.00    0.0000000    0.0000000    0.0000000
C       -2.4703000000     0.8037800000    -0.9014800000  0.00    0.0000000    0.0000000    0.0000000
H       -2.8271600000     0.5651500000    -1.8932900000  0.00    0.0000000    0.0000000    0.0000000
C       -2.6673400000    -1.4868700000    -0.3082900000  0.00    0.0000000    0.0000000    0.0000000
N       -2.9357500000    -2.5748600000    -0.5528900000  0.00    0.0000000    0.0000000    0.0000000
C       -2.1523800000     2.1740400000    -0.6480800000  0.00    0.0000000    0.0000000    0.0000000
N       -1.8944800000     3.2768400000    -0.4612200000  0.00    0.0000000    0.0000000    0.0000000
C       -1.8404300000     0.0853300000     1.4397700000  0.00    0.0000000    0.0000000    0.0000000
H       -1.5696000000     1.1260400000     1.5983200000  0.00    0.0000000    0.0000000    0.0000000
H       -2.6178600000    -0.1975400000     2.1500100000  0.00    0.0000000    0.0000000    0.0000000
H       -0.9733200000    -0.5484400000     1.6275700000  0.00    0.0000000    0.0000000    0.0000000
20
E =   125.000000000000
C        2.5621200000    -0.1014800000    -0.1858900000  0.00    0.0000000    0.0000000    0.0000000
O        2.1141700000     0.9910800000     0.0498900000  0.00    0.0000000    0.0000000    0.0000000
O        1.7871500000    -1.0767900000    -0.7022800000  0.00    0.0000000    0.0000000    0.0000000
C        3.9628400000    -0.5686400000     0.0273400000  0.00    0.0000000    0.0000000    0.0000000
H        4.6382200000     0.1566600000    -0.4202500000  0.00    0.0000000    0.0000000    0.0000000
H        4.1520400000    -0.5968000000     1.0993300000  0.00    0.0000000    0.0000000    0.0000000
H        4.1240900000    -1.5526700000    -0.4005700000  0.00    0.0000000    0.0000000    0.0000000
O        0.4573900000    -0.6450500000    -0.8819300000  0.00    0.0000000    0.0000000    0.0000000
H        0.5303300000     0.3160500000    -0.6779300000  0.00    0.0000000    0.0000000    0.0000000
C       -2.3331200000    -0.1335300000     0.0431800000  0.00    0.0000000    0.0000000    0.0000000
C       -2.4696900000     0.8019900000    -0.9031600000  0.00    0.0000000    0.0000000    0.0000000
H       -2.8281700000     0.5643300000    -1.8946100000  0.00    0.0000000    0.0000000    0.0000000
C       -2.6837900000    -1.4859200000    -0.3053000000  0.00    0.0000000    0.0000000    0.0000000
N       -2.9605200000    -2.5723300000    -0.5474400000  0.00    0.0000000    0.0000000    0.0000000
C       -2.1424900000     2.1704000000    -0.6517800000  0.00    0.0000000    0.0000000    0.0000000
N       -1.8766600000     3.2715500000    -0.4665600000  0.00    0.0000000    0.0000000    0.0000000
C       -1.8480000000     0.0841300000     1.4403300000  0.00    0.0000000    0.0000000    0.0000000
H       -1.5656200000     1.1220900000     1.5956600000  0.00    0.0000000    0.0000000    0.0000000
H       -2.6312300000    -0.1864300000     2.1487900000  0.00    0.0000000    0.0000000    0.0000000
H       -0.9890500000    -0.5586500000     1.6331800000  0.00    0.0000000    0.0000000    0.0000000
20
E =   124.000000000000
C        2.5644900000    -0.1015000000    -0.1862900000  0.00    0.0000000    0.0000000    0.0000000
O        2.1047700000     0.9773300000     0.0818100000  0.00    0.0000000    0.0000000    0.0000000
O        1.8001700000    -1.0674700000    -0.7323900000  0.00    0.0000000    0.0000000    0.0000000
C        3.9677100000    -0.5652100000     0.0247400000  0.00    0.0000000    0.0000000    0.0000000
H        4.6410100000     0.1626800000    -0.4236200000  0.00    0.0000000    0.0000000    0.0000000
H        4.1580700000    -0.5937200000     1.0973000000  0.00    0.0000000    0.0000000    0.0000000
H        4.1320600000    -1.5486700000    -0.4048800000  0.00    0.0000000    0.0000000    0.0000000
O        0.4713900000    -0.6330900000    -0.9226500000  0.00    0.0000000    0.0000000    0.0000000
H        0.5224300000     0.2897100000    -0.6239200000  0.00    0.0000000    0.0000000    0.0000000
C       -2.3359200000    -0.1343600000     0.0433700000  0.00    0.0000000    0.0000000    0.0000000
C       -2.4702200000     0.8000300000    -0.9053900000  0.00    0.0000000    0.0000000    0.0000000
H       -2.8314900000     0.5617700000    -1.8960100000  0.00    0.0000000    0.0000000    0.0000000
C       -2.6923800000    -1.4864200000    -0.3006500000  0.00    0.0000000    0.0000000    0.0000000
N       -2.9739400000    -2.5725300000    -0.5389400000  0.00    0.0000000    0.0000000    0.0000000
C       -2.1372400000     2.1681000000    -0.6576300000  0.00    0.0000000    0.0000000    0.0000000
N       -1.8666800000     3.2690200000    -0.4748800000  0.00    0.0000000    0.0000000    0.0000000
C       -1.8517400000     0.0864300000     1.4404500000  0.00    0.0000000    0.0000000    0.0000000
H       -1.5647200000     1.1232500000     1.5930900000  0.00    0.0000000    0.0000000    0.0000000
H       -2.6385800000    -0.1752900000     2.1457900000  0.00    0.0000000    0.0000000    0.0000000
H       -0.9992000000    -0.5600600000     1.6407000000  0.00    0.0000000    0.0000000    0.0000000
20
E =   123.000000000000
C        2.5605300000    -0.1033600000    -0.1738300000  0.00    0.0000000    0.0000000    0.0000000
O        2.0939000000     0.9765200000     0.1024300000  0.00    0.0000000    0.0000000    0.0000000
O        1.8016400000    -1.0753900000    -0.7256000000  0.00    0.0000000    0.0000000    0.0000000
C        3.9699500000    -0.5537100000     0.0172500000  0.00    0.0000000    0.0000000    0.0000000
H        4.6286400000     0.1874000000    -0.4300900000  0.00    0.0000000    0.0000000    0.0000000
H        4.1739200000    -0.5919200000     1.0857600000  0.00    0.0000000    0.0000000    0.0000000
H        4.1402300000    -1.5289600000    -0.4264300000  0.00    0.0000000    0.0000000    0.0000000
O        0.4673100000    -0.6531300000    -0.8966900000  0.00    0.0000000    0.0000000    0.0000000
H        0.5202300000     0.2984600000    -0.6344200000  0.00    0.0000000    0.0000000    0.0000000
C       -2.3419900000    -0.1352700000     0.0439400000  0.00    0.0000000    0.0000000    0.0000000
C       -2.4598500000     0.7972900000    -0.9079200000  0.00    0.0000000    0.0000000    0.0000000
H       -2.8161400000     0.5593600000    -1.8999800000  0.00    0.0000000    0.0000000    0.0000000
C       -2.7114200000    -1.4841400000    -0.2991900000  0.00    0.0000000    0.0000000    0.0000000
N       -3.0026500000    -2.5677700000    -0.5371200000  0.00    0.0000000    0.0000000    0.0000000
C       -2.1115300000     2.1616000000    -0.6626400000  0.00    0.0000000    0.0000000    0.0000000
N       -1.8264700000     3.2585900000    -0.4824900000  0.00    0.0000000    0.0000000    0.0000000
C       -1.8599500000     0.0821800000     1.4421600000  0.00    0.0000000    0.0000000    0.0000000
H       -1.5651400000     1.1194900000     1.5936500000  0.00    0.0000000    0.0000000    0.0000000
H       -2.6512300000    -0.1748000000     2.1487400000  0.00    0.0000000    0.0000000    0.0000000
H       -1.0100000000    -0.5724400000     1.6424700000  0.00    0.0000000    0.0000000    0.0000000
20
E =   122.000000000000
C        2.5590600000    -0.1050600000    -0.1695800000  0.00    0.0000000    0.0000000    0.0000000
O        2.0796600000     0.9516000000     0.1452100000  0.00    0.0000000    0.0000000    0.0000000
O        1.8108800000    -1.0604900000    -0.7533800000  0.00    0.0000000    0.0000000    0.0000000
C        3.9733100000    -0.5445600000     0.0111700000  0.00    0.0000000    0.0000000    0.0000000
H        4.6243800000     0.2035800000    -0.4362300000  0.00    0.0000000    0.0000000    0.0000000
H        4.1820300000    -0.5850900000     1.0792600000  0.00    0.0000000    0.0000000    0.0000000
H        4.1498600000    -1.5167000000    -0.4379200000  0.00    0.0000000    0.0000000    0.0000000
O        0.4720400000    -0.6485100000    -0.9118900000  0.00    0.0000000    0.0000000    0.0000000
H        0.5127600000     0.2744200000    -0.5942200000  0.00    0.0000000    0.0000000    0.0000000
C       -2.3461600000    -0.1356600000     0.0438500000  0.00    0.0000000    0.0000000    0.0000000
C       -2.4535000000     0.7941900000    -0.9119600000  0.00    0.0000000    0.0000000    0.0000000
H       -2.8099400000     0.5553000000    -1.9037300000  0.00    0.0000000    0.0000000    0.0000000
C       -2.7257700000    -1.4828500000    -0.2951300000  0.00    0.0000000    0.0000000    0.0000000
N       -3.0253800000    -2.5649900000    -0.5295000000  0.00    0.0000000    0.0000000    0.0000000
C       -2.0962900000     2.1575300000    -0.6717900000  0.00    0.0000000    0.0000000    0.0000000
N       -1.8046000000     3.2538900000    -0.4957200000  0.00    0.0000000    0.0000000    0.0000000
C       -1.8648800000     0.0824900000     1.4428600000  0.00    0.0000000    0.0000000    0.0000000
H       -1.5525700000     1.1132400000     1.5891100000  0.00    0.0000000    0.0000000    0.0000000
H       -2.6608000000    -0.1591500000     2.1501300000  0.00    0.0000000    0.0000000    0.0000000
H       -1.0241000000    -0.5831800000     1.6494700000  0.00    0.0000000    0.0000000    0.0000000
20
E =   121.000000000000
C        2.5516600000    -0.1012100000    -0.1636500000  0.00    0.0000000    0.0000000    0.0000000
O        2.0672500000     0.9551500000     0.1568200000  0.00    0.0000000    0.0000000    0.0000000
O        1.8062200000    -1.0624700000    -0.7465500000  0.00    0.0000000    0.0000000    0.0000000
C        3.9703600000    -0.5319100000     0.0027600000  0.00    0.0000000    0.0000000    0.0000000
H        4.6115200000     0.2263100000    -0.4417000000  0.00    0.0000000    0.0000000    0.0000000
H        4.1882800000    -0.5824900000     1.0684300000  0.00    0.0000000    0.0000000    0.0000000
H        4.1507000000    -1.4974400000    -0.4586400000  0.00    0.0000000    0.0000000    0.0000000
O        0.4641800000    -0.6563200000    -0.8962300000  0.00    0.0000000    0.0000000    0.0000000
H        0.5025900000     0.2737600000    -0.5831300000  0.00    0.0000000    0.0000000    0.0000000
C       -2.3428900000    -0.1402700000     0.0435100000  0.00    0.0000000    0.0000000    0.0000000
C       -2.4367900000     0.7895500000    -0.9145900000  0.00    0.0000000    0.0000000    0.0000000
H       -2.7928200000     0.5530200000    -1.9074400000  0.00    0.0000000    0.0000000    0.0000000
C       -2.7373900000    -1.4832400000    -0.2944400000  0.00    0.0000000    0.0000000    0.0000000
N       -3.0490200000    -2.5621800000    -0.5275300000  0.00    0.0000000    0.0000000    0.0000000
C       -2.0637200000     2.1489900000    -0.6765200000  0.00    0.0000000    0.0000000    0.0000000
N       -1.7580300000     3.2419300000    -0.5027800000  0.00    0.0000000    0.0000000    0.0000000
C       -1.8686700000     0.0755400000     1.4449600000  0.00    0.0000000    0.0000000    0.0000000
H       -1.5402500000     1.0999100000     1.5913200000  0.00    0.0000000    0.0000000    0.0000000
H       -2.6744500000    -0.1434200000     2.1410300000  0.00    0.0000000    0.0000000    0.0000000
H       -1.0487200000    -0.6032200000     1.6643700000  0.00    0.0000000    0.0000000    0.0000000
20
E =   120.000000000000
C        2.5423500000    -0.0990500000    -0.1570100000  0.00    0.0000000    0.0000000    0.0000000
O        2.0517300000     0.9436000000     0.1902200000  0.00    0.0000000    0.0000000    0.0000000
O        1.8013200000    -1.0500200000    -0.7585800000  0.00    0.0000000    0.0000000    0.0000000
C        3.9643600000    -0.5228500000    -0.0053800000  0.00    0.0000000    0.0000000    0.0000000
H        4.5980900000     0.2422800000    -0.4486500000  0.00    0.0000000    0.0000000    0.0000000
H        4.1904900000    -0.5805900000     1.0580000000  0.00    0.0000000    0.0000000    0.0000000
H        4.1460700000    -1.4833900000    -0.4762100000  0.00    0.0000000    0.0000000    0.0000000
O        0.4561200000    -0.6506300000    -0.8934900000  0.00    0.0000000    0.0000000    0.0000000
H        0.4893100000     0.2672200000    -0.5524600000  0.00    0.0000000    0.0000000    0.0000000
C       -2.3443600000    -0.1418100000     0.0432800000  0.00    0.0000000    0.0000000    0.0000000
C       -2.4204900000     0.7834400000    -0.9198500000  0.00    0.0000000    0.0000000    0.0000000
H       -2.7696400000     0.5451600000    -1.9141000000  0.00    0.0000000    0.0000000    0.0000000
C       -2.7483700000    -1.4829300000    -0.2909500000  0.00    0.0000000    0.0000000    0.0000000
N       -3.0668300000    -2.5601200000    -0.5216000000  0.00    0.0000000    0.0000000    0.0000000
C       -2.0330700000     2.1393500000    -0.6851900000  0.00    0.0000000    0.0000000    0.0000000
N       -1.7140800000     3.2284300000    -0.5130500000  0.00    0.0000000    0.0000000    0.0000000
C       -1.8726100000     0.0748100000     1.4453700000  0.00    0.0000000    0.0000000    0.0000000
H       -1.5433000000     1.1048300000     1.5886200000  0.00    0.0000000    0.0000000    0.0000000
H       -2.6828800000    -0.1492900000     2.1479500000  0.00    0.0000000    0.0000000    0.0000000
H       -1.0442100000    -0.6084500000     1.6630900000  0.00    0.0000000    0.0000000    0.0000000
20
E =   119.000000000000
C        2.5361100000    -0.0946700000    -0.1537100000  0.00    0.0000000    0.0000000    0.0000000
O        2.0420300000     0.9440300000     0.2047200000  0.00    0.0000000    0.0000000    0.0000000
O        1.7968400000    -1.0450800000    -0.7610100000  0.00    0.0000000    0.0000000    0.0000000
C        3.9609700000    -0.5131900000    -0.0122300000  0.00    0.0000000    0.0000000    0.0000000
H        4.5887600000     0.2581100000    -0.4532200000  0.00    0.0000000    0.0000000    0.0000000
H        4.1931500000    -0.5773700000     1.0495800000  0.00    0.0000000    0.0000000    0.0000000
H        4.1450200000    -1.4694300000    -0.4910700000  0.00    0.0000000    0.0000000    0.0000000
O        0.4492500000    -0.6499400000    -0.8872400000  0.00    0.0000000    0.0000000    0.0000000
H        0.4790800000     0.2658700000    -0.5363300000  0.00    0.0000000    0.0000000    0.0000000
C       -2.3389900000    -0.1476100000     0.0421200000  0.00    0.0000000    0.0000000    0.0000000
C       -2.4059100000     0.7772400000    -0.9228100000  0.00    0.0000000    0.0000000    0.0000000
H       -2.7553300000     0.5413900000    -1.9181700000  0.00    0.0000000    0.0000000    0.0000000
C       -2.7542400000    -1.4853300000    -0.2911800000  0.00    0.0000000    0.0000000    0.0000000
N       -3.0830500000    -2.5597700000    -0.5211500000  0.00    0.0000000    0.0000000    0.0000000
C       -2.0096000000     2.1303700000    -0.6875700000  0.00    0.0000000    0.0000000    0.0000000
N       -1.6841700000     3.2175500000    -0.5142900000  0.00    0.0000000    0.0000000    0.0000000
C       -1.8737400000     0.0698800000     1.4468000000  0.00    0.0000000    0.0000000    0.0000000
H       -1.5103700000     1.0828500000     1.5838000000  0.00    0.0000000    0.0000000    0.0000000
H       -2.6947000000    -0.1102100000     2.1369200000  0.00    0.0000000    0.0000000    0.0000000
H       -1.0811200000    -0.6347000000     1.6860200000  0.00    0.0000000    0.0000000    0.0000000
20
E =   118.000000000000
C        2.5226900000    -0.0922900000    -0.1482400000  0.00    0.0000000    0.0000000    0.0000000
O        2.0250900000     0.9353100000     0.2347600000  0.00    0.0000000    0.0000000    0.0000000
O        1.7859300000    -1.0313500000    -0.7748600000  0.00    0.0000000    0.0000000    0.0000000
C        3.9496400000    -0.5074800000    -0.0208900000  0.00    0.0000000    0.0000000    0.0000000
H        4.5715900000     0.2691900000    -0.4607900000  0.00    0.0000000    0.0000000    0.0000000
H        4.1903500000    -0.5793100000     1.0383500000  0.00    0.0000000    0.0000000    0.0000000
H        4.1326400000    -1.4589000000    -0.5093900000  0.00    0.0000000    0.0000000    0.0000000
O        0.4364900000    -0.6393700000    -0.8885900000  0.00    0.0000000    0.0000000    0.0000000
H        0.4628100000     0.2668200000    -0.5145300000  0.00    0.0000000    0.0000000    0.0000000
C       -2.3336800000    -0.1499200000     0.0431900000  0.00    0.0000000    0.0000000    0.0000000
C       -2.3825200000     0.7707800000    -0.9264400000  0.00    0.0000000    0.0000000    0.0000000
H       -2.7221000000     0.5331000000    -1.9245300000  0.00    0.0000000    0.0000000    0.0000000
C       -2.7534600000    -1.4864100000    -0.2889900000  0.00    0.0000000    0.0000000    0.0000000
N       -3.0836100000    -2.5602800000    -0.5186500000  0.00    0.0000000    0.0000000    0.0000000
C       -1.9735800000     2.1203800000    -0.6933300000  0.00    0.0000000    0.0000000    0.0000000
N       -1.6364400000     3.2040400000    -0.5212000000  0.00    0.0000000    0.0000000    0.0000000
C       -1.8796500000     0.0694400000     1.4510500000  0.00    0.0000000    0.0000000    0.0000000
H       -1.5151800000     1.0856600000     1.5879300000  0.00    0.0000000    0.0000000    0.0000000
H       -2.7101400000    -0.1099900000     2.1371700000  0.00    0.0000000    0.0000000    0.0000000
H       -1.0868700000    -0.6394300000     1.6979700000  0.00    0.0000000    0.0000000    0.0000000
20
E =   117.000000000000
C        2.5112000000    -0.0895400000    -0.1448500000  0.00    0.0000000    0.0000000    0.0000000
O        2.0112900000     0.9294900000     0.2574600000  0.00    0.0000000    0.0000000    0.0000000
O        1.7759000000    -1.0196000000    -0.7866000000  0.00    0.0000000    0.0000000    0.0000000
C        3.9398100000    -0.5022900000    -0.0288900000  0.00    0.0000000    0.0000000    0.0000000
H        4.5573100000     0.2788800000    -0.4672000000  0.00    0.0000000    0.0000000    0.0000000
H        4.1873000000    -0.5809400000     1.0281900000  0.00    0.0000000    0.0000000    0.0000000
H        4.1219500000    -1.4495900000    -0.5256700000  0.00    0.0000000    0.0000000    0.0000000
O        0.4248700000    -0.6302700000    -0.8900200000  0.00    0.0000000    0.0000000    0.0000000
H        0.4483700000     0.2688100000    -0.4987800000  0.00    0.0000000    0.0000000    0.0000000
C       -2.3257900000    -0.1535800000     0.0436000000  0.00    0.0000000    0.0000000    0.0000000
C       -2.3606700000     0.7649800000    -0.9285700000  0.00    0.0000000    0.0000000    0.0000000
H       -2.6918300000     0.5268600000    -1.9295500000  0.00    0.0000000    0.0000000    0.0000000
C       -2.7482800000    -1.4890400000    -0.2896300000  0.00    0.0000000    0.0000000    0.0000000
N       -3.0789300000    -2.5627800000    -0.5203700000  0.00    0.0000000    0.0000000    0.0000000
C       -1.9454800000     2.1123900000    -0.6941700000  0.00    0.0000000    0.0000000    0.0000000
N       -1.6032500000     3.1941700000    -0.5203900000  0.00    0.0000000    0.0000000    0.0000000
C       -1.8844700000     0.0676600000     1.4553800000  0.00    0.0000000    0.0000000    0.0000000
H       -1.4922000000     1.0733900000     1.5870400000  0.00    0.0000000    0.0000000    0.0000000
H       -2.7291600000    -0.0781000000     2.1307600000  0.00    0.0000000    0.0000000    0.0000000
H       -1.1179600000    -0.6609100000     1.7222500000  0.00    0.0000000    0.0000000    0.0000000
20
E =   116.000000000000
C        2.4981400000    -0.0862700000    -0.1431300000  0.00    0.0000000    0.0000000    0.0000000
O        1.9984900000     0.9253600000     0.2771900000  0.00    0.0000000    0.0000000    0.0000000
O        1.7624500000    -1.0048200000    -0.8002300000  0.00    0.0000000    0.0000000    0.0000000
C        3.9266300000    -0.5012500000    -0.0361100000  0.00    0.0000000    0.0000000    0.0000000
H        4.5430400000     0.2810500000    -0.4740400000  0.00    0.0000000    0.0000000    0.0000000
H        4.1791900000    -0.5852800000     1.0192200000  0.00    0.0000000    0.0000000    0.0000000
H        4.1045700000    -1.4462200000    -0.5387900000  0.00    0.0000000    0.0000000    0.0000000
O        0.4113100000    -0.6141400000    -0.8946600000  0.00    0.0000000    0.0000000    0.0000000
H        0.4349900000     0.2770500000    -0.4861700000  0.00    0.0000000    0.0000000    0.0000000
C       -2.3160100000    -0.1571800000     0.0451100000  0.00    0.0000000    0.0000000    0.0000000
C       -2.3395100000     0.7586700000    -0.9298100000  0.00    0.0000000    0.0000000    0.0000000
H       -2.6584400000     0.5178000000    -1.9340000000  0.00    0.0000000    0.0000000    0.0000000
C       -2.7319700000    -1.4942800000    -0.2897300000  0.00    0.0000000    0.0000000    0.0000000
N       -3.0545400000    -2.5702100000    -0.5220600000  0.00    0.0000000    0.0000000    0.0000000
C       -1.9233100000     2.1056000000    -0.6945100000  0.00    0.0000000    0.0000000    0.0000000
N       -1.5782600000     3.1862700000    -0.5192800000  0.00    0.0000000    0.0000000    0.0000000
C       -1.8895900000     0.0680100000     1.4608800000  0.00    0.0000000    0.0000000    0.0000000
H       -1.4728400000     1.0652600000     1.5873800000  0.00    0.0000000    0.0000000    0.0000000
H       -2.7484400000    -0.0477700000     2.1256200000  0.00    0.0000000    0.0000000    0.0000000
H       -1.1459200000    -0.6776500000     1.7471300000  0.00    0.0000000    0.0000000    0.0000000
20
E =   115.000000000000
C        2.4860400000    -0.0812700000    -0.1433600000  0.00    0.0000000    0.0000000    0.0000000
O        1.9883500000     0.9267800000     0.2876500000  0.00    0.0000000    0.0000000    0.0000000
O        1.7486200000    -0.9915600000    -0.8095800000  0.00    0.0000000    0.0000000    0.0000000
C        3.9133900000    -0.5007400000    -0.0417500000  0.00    0.0000000    0.0000000    0.0000000
H        4.5310200000     0.2807000000    -0.4795400000  0.00    0.0000000    0.0000000    0.0000000
H        4.1687100000    -0.5888000000     1.0125100000  0.00    0.0000000    0.0000000    0.0000000
H        4.0860800000    -1.4447300000    -0.5480900000  0.00    0.0000000    0.0000000    0.0000000
O        0.3981500000    -0.5979300000    -0.8978400000  0.00    0.0000000    0.0000000    0.0000000
H        0.4239300000     0.2884400000    -0.4790700000  0.00    0.0000000    0.0000000    0.0000000
C       -2.3062600000    -0.1618000000     0.0466500000  0.00    0.0000000    0.0000000    0.0000000
C       -2.3228200000     0.7525800000    -0.9297600000  0.00    0.0000000    0.0000000    0.0000000
H       -2.6316300000     0.5096800000    -1.9365300000  0.00    0.0000000    0.0000000    0.0000000
C       -2.7129600000    -1.5010200000    -0.2905300000  0.00    0.0000000    0.0000000    0.0000000
N       -3.0246700000    -2.5796000000    -0.5252600000  0.00    0.0000000    0.0000000    0.0000000
C       -1.9065600000     2.0992100000    -0.6930000000  0.00    0.0000000    0.0000000    0.0000000
N       -1.5582800000     3.1785800000    -0.5159300000  0.00    0.0000000    0.0000000    0.0000000
C       -1.8926000000     0.0673500000     1.4657400000  0.00    0.0000000    0.0000000    0.0000000
H       -1.4444700000     1.0510600000     1.5860400000  0.00    0.0000000    0.0000000    0.0000000
H       -2.7640400000    -0.0089000000     2.1182400000  0.00    0.0000000    0.0000000    0.0000000
H       -1.1800000000    -0.6980300000     1.7734000000  0.00    0.0000000    0.0000000    0.0000000
20
E =   114.000000000000
C        2.4724300000    -0.0738600000    -0.1430100000  0.00    0.0000000    0.0000000    0.0000000
O        1.9777000000     0.9320700000     0.2954100000  0.00    0.0000000    0.0000000    0.0000000
O        1.7322800000    -0.9777500000    -0.8147700000  0.00    0.0000000    0.0000000    0.0000000
C        3.8979500000    -0.5004400000    -0.0469000000  0.00    0.0000000    0.0000000    0.0000000
H        4.5189000000     0.2780100000    -0.4851700000  0.00    0.0000000    0.0000000    0.0000000
H        4.1557900000    -0.5930400000     1.0063200000  0.00    0.0000000    0.0000000    0.0000000
H        4.0624500000    -1.4444700000    -0.5562500000  0.00    0.0000000    0.0000000    0.0000000
O        0.3819700000    -0.5807400000    -0.8956600000  0.00    0.0000000    0.0000000    0.0000000
H        0.4119500000     0.3054200000    -0.4755400000  0.00    0.0000000    0.0000000    0.0000000
C       -2.2957400000    -0.1669400000     0.0478800000  0.00    0.0000000    0.0000000    0.0000000
C       -2.3072600000     0.7463600000    -0.9296400000  0.00    0.0000000    0.0000000    0.0000000
H       -2.6072500000     0.5017100000    -1.9385700000  0.00    0.0000000    0.0000000    0.0000000
C       -2.6920900000    -1.5086300000    -0.2917600000  0.00    0.0000000    0.0000000    0.0000000
N       -2.9911700000    -2.5904200000    -0.5290900000  0.00    0.0000000    0.0000000    0.0000000
C       -1.8894000000     2.0923100000    -0.6918900000  0.00    0.0000000    0.0000000    0.0000000
N       -1.5350100000     3.1695300000    -0.5135600000  0.00    0.0000000    0.0000000    0.0000000
C       -1.8929700000     0.0657400000     1.4698000000  0.00    0.0000000    0.0000000    0.0000000
H       -1.4167900000     1.0370500000     1.5845500000  0.00    0.0000000    0.0000000    0.0000000
H       -2.7752100000     0.0251700000     2.1113700000  0.00    0.0000000    0.0000000    0.0000000
H       -1.2085500000    -0.7170900000     1.7964700000  0.00    0.0000000    0.0000000    0.0000000
20
E =   113.000000000000
C        2.4573700000    -0.0658200000    -0.1432200000  0.00    0.0000000    0.0000000    0.0000000
O        1.9702300000     0.9416800000     0.3019400000  0.00    0.0000000    0.0000000    0.0000000
O        1.7101400000    -0.9609200000    -0.8181800000  0.00    0.0000000    0.0000000    0.0000000
C        3.8797800000    -0.5023500000    -0.0516800000  0.00    0.0000000    0.0000000    0.0000000
H        4.5047200000     0.2722100000    -0.4909100000  0.00    0.0000000    0.0000000    0.0000000
H        4.1397600000    -0.5982300000     1.0005700000  0.00    0.0000000    0.0000000    0.0000000
H        4.0354800000    -1.4464300000    -0.5630300000  0.00    0.0000000    0.0000000    0.0000000
O        0.3639700000    -0.5556600000    -0.8933800000  0.00    0.0000000    0.0000000    0.0000000
H        0.4003100000     0.3248800000    -0.4629600000  0.00    0.0000000    0.0000000    0.0000000
C       -2.2861800000    -0.1723700000     0.0487400000  0.00    0.0000000    0.0000000    0.0000000
C       -2.2929800000     0.7393500000    -0.9302500000  0.00    0.0000000    0.0000000    0.0000000
H       -2.5837700000     0.4923700000    -1.9414000000  0.00    0.0000000    0.0000000    0.0000000
C       -2.6703300000    -1.5169700000    -0.2928300000  0.00    0.0000000    0.0000000    0.0000000
N       -2.9541100000    -2.6022500000    -0.5325400000  0.00    0.0000000    0.0000000    0.0000000
C       -1.8707600000     2.0839000000    -0.6925300000  0.00    0.0000000    0.0000000    0.0000000
N       -1.5076000000     3.1581500000    -0.5138000000  0.00    0.0000000    0.0000000    0.0000000
C       -1.8917500000     0.0638600000     1.4726500000  0.00    0.0000000    0.0000000    0.0000000
H       -1.3954800000     1.0257500000     1.5836200000  0.00    0.0000000    0.0000000    0.0000000
H       -2.7808500000     0.0493200000     2.1059100000  0.00    0.0000000    0.0000000    0.0000000
H       -1.2279700000    -0.7304900000     1.8132700000  0.00    0.0000000    0.0000000    0.0000000
20
E =   112.000000000000
C        2.4417800000    -0.0552400000    -0.1425700000  0.00    0.0000000    0.0000000    0.0000000
O        1.9619200000     0.9545600000     0.3040600000  0.00    0.0000000    0.0000000    0.0000000
O        1.6893800000    -0.9471000000    -0.8152500000  0.00    0.0000000    0.0000000    0.0000000
C        3.8602000000    -0.5023800000    -0.0561900000  0.00    0.0000000    0.0000000    0.0000000
H        4.4897800000     0.2676000000    -0.4967200000  0.00    0.0000000    0.0000000    0.0000000
H        4.1221000000    -0.6030000000     0.9951400000  0.00    0.0000000    0.0000000    0.0000000
H        4.0043200000    -1.4470700000    -0.5701500000  0.00    0.0000000    0.0000000    0.0000000
O        0.3435800000    -0.5371500000    -0.8879900000  0.00    0.0000000    0.0000000    0.0000000
H        0.3824300000     0.3399400000    -0.4497900000  0.00    0.0000000    0.0000000    0.0000000
C       -2.2751400000    -0.1774700000     0.0488000000  0.00    0.0000000    0.0000000    0.0000000
C       -2.2767400000     0.7329500000    -0.9314500000  0.00    0.0000000    0.0000000    0.0000000
H       -2.5567300000     0.4836000000    -1.9449200000  0.00    0.0000000    0.0000000    0.0000000
C       -2.6482300000    -1.5245700000    -0.2948000000  0.00    0.0000000    0.0000000    0.0000000
N       -2.9190000000    -2.6127000000    -0.5366600000  0.00    0.0000000    0.0000000    0.0000000
C       -1.8512600000     2.0762900000    -0.6929700000  0.00    0.0000000    0.0000000    0.0000000
N       -1.4809400000     3.1479300000    -0.5131400000  0.00    0.0000000    0.0000000    0.0000000
C       -1.8881600000     0.0616100000     1.4745500000  0.00    0.0000000    0.0000000    0.0000000
H       -1.3724000000     1.0133900000     1.5827000000  0.00    0.0000000    0.0000000    0.0000000
H       -2.7823400000     0.0721700000     2.1000900000  0.00    0.0000000    0.0000000    0.0000000
H       -1.2445400000    -0.7433800000     1.8272800000  0.00    0.0000000    0.0000000    0.0000000
20
E =   111.000000000000
C        2.4259400000    -0.0485300000    -0.1431000000  0.00    0.0000000    0.0000000    0.0000000
O        1.9569800000     0.9655400000     0.3069000000  0.00    0.0000000    0.0000000    0.0000000
O        1.6625800000    -0.9339500000    -0.8125300000  0.00    0.0000000    0.0000000    0.0000000
C        3.8405400000    -0.5045800000    -0.0613800000  0.00    0.0000000    0.0000000    0.0000000
H        4.4713300000     0.2633900000    -0.5023300000  0.00    0.0000000    0.0000000    0.0000000
H        4.1023400000    -0.6065900000     0.9893600000  0.00    0.0000000    0.0000000    0.0000000
H        3.9786900000    -1.4488000000    -0.5760100000  0.00    0.0000000    0.0000000    0.0000000
O        0.3222100000    -0.5128600000    -0.8788500000  0.00    0.0000000    0.0000000    0.0000000
H        0.3670300000     0.3573100000    -0.4306000000  0.00    0.0000000    0.0000000    0.0000000
C       -2.2646100000    -0.1823600000     0.0481900000  0.00    0.0000000    0.0000000    0.0000000
C       -2.2608000000     0.7261600000    -0.9337200000  0.00    0.0000000    0.0000000    0.0000000
H       -2.5291500000     0.4738000000    -1.9498700000  0.00    0.0000000    0.0000000    0.0000000
C       -2.6265700000    -1.5320900000    -0.2967000000  0.00    0.0000000    0.0000000    0.0000000
N       -2.8842800000    -2.6229900000    -0.5398400000  0.00    0.0000000    0.0000000    0.0000000
C       -1.8331100000     2.0686600000    -0.6948200000  0.00    0.0000000    0.0000000    0.0000000
N       -1.4576000000     3.1381500000    -0.5134600000  0.00    0.0000000    0.0000000    0.0000000
C       -1.8833100000     0.0595500000     1.4752500000  0.00    0.0000000    0.0000000    0.0000000
H       -1.3502800000     1.0024400000     1.5807000000  0.00    0.0000000    0.0000000    0.0000000
H       -2.7808800000     0.0923400000     2.0950500000  0.00    0.0000000    0.0000000    0.0000000
H       -1.2570400000    -0.7545900000     1.8377500000  0.00    0.0000000    0.0000000    0.0000000
20
E =   110.000000000000
C        2.4075900000    -0.0428500000    -0.1442700000  0.00    0.0000000    0.0000000    0.0000000
O        1.9453000000     0.9739600000     0.3055000000  0.00    0.0000000    0.0000000    0.0000000
O        1.6369900000    -0.9250200000    -0.8085700000  0.00    0.0000000    0.0000000    0.0000000
C        3.8201000000    -0.5049000000    -0.0658200000  0.00    0.0000000    0.0000000    0.0000000
H        4.4541700000     0.2610600000    -0.5071300000  0.00    0.0000000    0.0000000    0.0000000
H        4.0838600000    -0.6088300000     0.9848200000  0.00    0.0000000    0.0000000    0.0000000
H        3.9532600000    -1.4501800000    -0.5818100000  0.00    0.0000000    0.0000000    0.0000000
O        0.2961300000    -0.4910900000    -0.8680400000  0.00    0.0000000    0.0000000    0.0000000
H        0.3542200000     0.3746000000    -0.4093600000  0.00    0.0000000    0.0000000    0.0000000
C       -2.2549900000    -0.1864100000     0.0473600000  0.00    0.0000000    0.0000000    0.0000000
C       -2.2444100000     0.7200600000    -0.9363700000  0.00    0.0000000    0.0000000    0.0000000
H       -2.4972500000     0.4638600000    -1.9556500000  0.00    0.0000000    0.0000000    0.0000000
C       -2.6059400000    -1.5385800000    -0.2986500000  0.00    0.0000000    0.0000000    0.0000000
N       -2.8510400000    -2.6321400000    -0.5426200000  0.00    0.0000000    0.0000000    0.0000000
C       -1.8153300000     2.0619700000    -0.6965600000  0.00    0.0000000    0.0000000    0.0000000
N       -1.4358500000     3.1298500000    -0.5128500000  0.00    0.0000000    0.0000000    0.0000000
C       -1.8772200000     0.0575200000     1.4753800000  0.00    0.0000000    0.0000000    0.0000000
H       -1.3267500000     0.9905900000     1.5776300000  0.00    0.0000000    0.0000000    0.0000000
H       -2.7755400000     0.1118400000     2.0918200000  0.00    0.0000000    0.0000000    0.0000000
H       -1.2672800000    -0.7653100000     1.8451900000  0.00    0.0000000    0.0000000    0.0000000
20
E =   109.000000000000
C        2.3907700000    -0.0480700000    -0.1514000000  0.00    0.0000000    0.0000000    0.0000000
O        1.9316400000     0.9737300000     0.2976000000  0.00    0.0000000    0.0000000    0.0000000
O        1.6136800000    -0.9243400000    -0.8066300000  0.00    0.0000000    0.0000000    0.0000000
C        3.8022800000    -0.5079000000    -0.0713800000  0.00    0.0000000    0.0000000    0.0000000
H        4.4283100000     0.2656800000    -0.5100500000  0.00    0.0000000    0.0000000    0.0000000
H        4.0576800000    -0.6048100000     0.9817800000  0.00    0.0000000    0.0000000    0.0000000
H        3.9477800000    -1.4534600000    -0.5843100000  0.00    0.0000000    0.0000000    0.0000000
O        0.2793500000    -0.4834800000    -0.8601600000  0.00    0.0000000    0.0000000    0.0000000
H        0.3564900000     0.4091200000    -0.3788800000  0.00    0.0000000    0.0000000    0.0000000
C       -2.2454300000    -0.1892800000     0.0463400000  0.00    0.0000000    0.0000000    0.0000000
C       -2.2284000000     0.7154400000    -0.9386600000  0.00    0.0000000    0.0000000    0.0000000
H       -2.4657700000     0.4554600000    -1.9603500000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5909900000    -1.5426100000    -0.3002200000  0.00    0.0000000    0.0000000    0.0000000
N       -2.8317800000    -2.6372200000    -0.5439400000  0.00    0.0000000    0.0000000    0.0000000
C       -1.8011500000     2.0575100000    -0.6975100000  0.00    0.0000000    0.0000000    0.0000000
N       -1.4243600000     3.1259900000    -0.5113800000  0.00    0.0000000    0.0000000    0.0000000
C       -1.8707000000     0.0556200000     1.4751600000  0.00    0.0000000    0.0000000    0.0000000
H       -1.3087700000     0.9819100000     1.5755100000  0.00    0.0000000    0.0000000    0.0000000
H       -2.7695400000     0.1232100000     2.0888600000  0.00    0.0000000    0.0000000    0.0000000
H       -1.2711000000    -0.7725100000     1.8496000000  0.00    0.0000000    0.0000000    0.0000000
20
E =   108.000000000000
C        2.3783300000    -0.0576400000    -0.1593100000  0.00    0.0000000    0.0000000    0.0000000
O        1.9256600000     0.9640500000     0.2879400000  0.00    0.0000000    0.0000000    0.0000000
O        1.5874500000    -0.9314600000    -0.8114700000  0.00    0.0000000    0.0000000    0.0000000
C        3.7878200000    -0.5090700000    -0.0750900000  0.00    0.0000000    0.0000000    0.0000000
H        4.4036000000     0.2740800000    -0.5109900000  0.00    0.0000000    0.0000000    0.0000000
H        4.0334100000    -0.5969100000     0.9810900000  0.00    0.0000000    0.0000000    0.0000000
H        3.9453500000    -1.4533400000    -0.5843800000  0.00    0.0000000    0.0000000    0.0000000
O        0.2706100000    -0.4314300000    -0.8309600000  0.00    0.0000000    0.0000000    0.0000000
H        0.3920900000     0.3967600000    -0.3704700000  0.00    0.0000000    0.0000000    0.0000000
C       -2.2387600000    -0.1916400000     0.0453500000  0.00    0.0000000    0.0000000    0.0000000
C       -2.2182000000     0.7119300000    -0.9403200000  0.00    0.0000000    0.0000000    0.0000000
H       -2.4459300000     0.4493900000    -1.9634400000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5817000000    -1.5455600000    -0.3012400000  0.00    0.0000000    0.0000000    0.0000000
N       -2.8230500000    -2.6403200000    -0.5440000000  0.00    0.0000000    0.0000000    0.0000000
C       -1.7926100000     2.0541800000    -0.6984700000  0.00    0.0000000    0.0000000    0.0000000
N       -1.4203900000     3.1240000000    -0.5109300000  0.00    0.0000000    0.0000000    0.0000000
C       -1.8664000000     0.0540800000     1.4746400000  0.00    0.0000000    0.0000000    0.0000000
H       -1.2988700000     0.9770400000     1.5739200000  0.00    0.0000000    0.0000000    0.0000000
H       -2.7663600000     0.1281700000     2.0856500000  0.00    0.0000000    0.0000000    0.0000000
H       -1.2720600000    -0.7763300000     1.8524700000  0.00    0.0000000    0.0000000    0.0000000
20
E =   107.000000000000
C        2.3641000000    -0.0734400000    -0.1709300000  0.00    0.0000000    0.0000000    0.0000000
O        1.8964200000     0.9507800000     0.2720000000  0.00    0.0000000    0.0000000    0.0000000
O        1.5748300000    -0.9417200000    -0.8158300000  0.00    0.0000000    0.0000000    0.0000000
C        3.7748400000    -0.5087900000    -0.0778200000  0.00    0.0000000    0.0000000    0.0000000
H        4.3813500000     0.2822600000    -0.5118400000  0.00    0.0000000    0.0000000    0.0000000
H        4.0114600000    -0.5894400000     0.9808100000  0.00    0.0000000    0.0000000    0.0000000
H        3.9417700000    -1.4530600000    -0.5848300000  0.00    0.0000000    0.0000000    0.0000000
O        0.2641800000    -0.4287100000    -0.8272300000  0.00    0.0000000    0.0000000    0.0000000
H        0.4470500000     0.4387100000    -0.3310400000  0.00    0.0000000    0.0000000    0.0000000
C       -2.2322200000    -0.1936500000     0.0444300000  0.00    0.0000000    0.0000000    0.0000000
C       -2.2089900000     0.7090900000    -0.9416200000  0.00    0.0000000    0.0000000    0.0000000
H       -2.4301500000     0.4448700000    -1.9656600000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5743400000    -1.5476700000    -0.3020700000  0.00    0.0000000    0.0000000    0.0000000
N       -2.8172600000    -2.6423600000    -0.5438800000  0.00    0.0000000    0.0000000    0.0000000
C       -1.7854200000     2.0516500000    -0.6989900000  0.00    0.0000000    0.0000000    0.0000000
N       -1.4174700000     3.1227900000    -0.5102500000  0.00    0.0000000    0.0000000    0.0000000
C       -1.8627700000     0.0528000000     1.4742800000  0.00    0.0000000    0.0000000    0.0000000
H       -1.2910200000     0.9732400000     1.5726500000  0.00    0.0000000    0.0000000    0.0000000
H       -2.7638200000     0.1319200000     2.0829500000  0.00    0.0000000    0.0000000    0.0000000
H       -1.2725700000    -0.7792700000     1.8548600000  0.00    0.0000000    0.0000000    0.0000000
20
E =   106.000000000000
C        2.3499900000    -0.0887700000    -0.1821800000  0.00    0.0000000    0.0000000    0.0000000
O        1.8755400000     0.9355300000     0.2567400000  0.00    0.0000000    0.0000000    0.0000000
O        1.5526800000    -0.9528400000    -0.8225700000  0.00    0.0000000    0.0000000    0.0000000
C        3.7594000000    -0.5064000000    -0.0799200000  0.00    0.0000000    0.0000000    0.0000000
H        4.3583900000     0.2910800000    -0.5125200000  0.00    0.0000000    0.0000000    0.0000000
H        3.9887200000    -0.5813200000     0.9807100000  0.00    0.0000000    0.0000000    0.0000000
H        3.9332900000    -1.4490300000    -0.5842000000  0.00    0.0000000    0.0000000    0.0000000
O        0.2622400000    -0.3910800000    -0.8037300000  0.00    0.0000000    0.0000000    0.0000000
H        0.5109600000     0.4439000000    -0.3105800000  0.00    0.0000000    0.0000000    0.0000000
C       -2.2254700000    -0.1959300000     0.0433200000  0.00    0.0000000    0.0000000    0.0000000
C       -2.2000600000     0.7059000000    -0.9430900000  0.00    0.0000000    0.0000000    0.0000000
H       -2.4146800000     0.4398800000    -1.9679900000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5663300000    -1.5501900000    -0.3030400000  0.00    0.0000000    0.0000000    0.0000000
N       -2.8127100000    -2.6444800000    -0.5434500000  0.00    0.0000000    0.0000000    0.0000000
C       -1.7784300000     2.0487000000    -0.6998400000  0.00    0.0000000    0.0000000    0.0000000
N       -1.4158700000     3.1214500000    -0.5098300000  0.00    0.0000000    0.0000000    0.0000000
C       -1.8593000000     0.0513200000     1.4737900000  0.00    0.0000000    0.0000000    0.0000000
H       -1.2838400000     0.9694100000     1.5714200000  0.00    0.0000000    0.0000000    0.0000000
H       -2.7617200000     0.1349100000     2.0797000000  0.00    0.0000000    0.0000000    0.0000000
H       -1.2728100000    -0.7820200000     1.8572500000  0.00    0.0000000    0.0000000    0.0000000
20
E =   105.000000000000
C        2.3350400000    -0.1044100000    -0.1937800000  0.00    0.0000000    0.0000000    0.0000000
O        1.8369300000     0.9201400000     0.2386300000  0.00    0.0000000    0.0000000    0.0000000
O        1.5415000000    -0.9636700000    -0.8283900000  0.00    0.0000000    0.0000000    0.0000000
C        3.7459200000    -0.5010200000    -0.0800500000  0.00    0.0000000    0.0000000    0.0000000
H        4.3455400000     0.2957700000    -0.5131200000  0.00    0.0000000    0.0000000    0.0000000
H        3.9758600000    -0.5771100000     0.9804600000  0.00    0.0000000    0.0000000    0.0000000
H        3.9248100000    -1.4434600000    -0.5827900000  0.00    0.0000000    0.0000000    0.0000000
O        0.2603500000    -0.3762500000    -0.7931700000  0.00    0.0000000    0.0000000    0.0000000
H        0.5846800000     0.4664400000    -0.2808800000  0.00    0.0000000    0.0000000    0.0000000
C       -2.2201200000    -0.1975700000     0.0424300000  0.00    0.0000000    0.0000000    0.0000000
C       -2.1939200000     0.7037700000    -0.9441100000  0.00    0.0000000    0.0000000    0.0000000
H       -2.4054700000     0.4368900000    -1.9693700000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5610800000    -1.5518200000    -0.3037400000  0.00    0.0000000    0.0000000    0.0000000
N       -2.8107300000    -2.6456600000    -0.5430200000  0.00    0.0000000    0.0000000    0.0000000
C       -1.7739900000     2.0467900000    -0.7003100000  0.00    0.0000000    0.0000000    0.0000000
N       -1.4151600000     3.1206600000    -0.5094700000  0.00    0.0000000    0.0000000    0.0000000
C       -1.8571800000     0.0504100000     1.4735200000  0.00    0.0000000    0.0000000    0.0000000
H       -1.2795700000     0.9670700000     1.5707900000  0.00    0.0000000    0.0000000    0.0000000
H       -2.7605200000     0.1366600000     2.0777600000  0.00    0.0000000    0.0000000    0.0000000
H       -1.2729000000    -0.7836300000     1.8586200000  0.00    0.0000000    0.0000000    0.0000000
20
E =   104.000000000000
C        2.3219200000    -0.1165500000    -0.2031500000  0.00    0.0000000    0.0000000    0.0000000
O        1.7838900000     0.9085200000     0.2199800000  0.00    0.0000000    0.0000000    0.0000000
O        1.5396400000    -0.9704800000    -0.8310200000  0.00    0.0000000    0.0000000    0.0000000
C        3.7378300000    -0.4978600000    -0.0801300000  0.00    0.0000000    0.0000000    0.0000000
H        4.3394700000     0.2971900000    -0.5138400000  0.00    0.0000000    0.0000000    0.0000000
H        3.9697600000    -0.5759700000     0.9800100000  0.00    0.0000000    0.0000000    0.0000000
H        3.9202900000    -1.4417100000    -0.5826600000  0.00    0.0000000    0.0000000    0.0000000
O        0.2586500000    -0.3751400000    -0.7909300000  0.00    0.0000000    0.0000000    0.0000000
H        0.6550600000     0.4977500000    -0.2484700000  0.00    0.0000000    0.0000000    0.0000000
C       -2.2167400000    -0.1984300000     0.0420200000  0.00    0.0000000    0.0000000    0.0000000
C       -2.1902000000     0.7027300000    -0.9447200000  0.00    0.0000000    0.0000000    0.0000000
H       -2.3998700000     0.4350100000    -1.9703100000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5579600000    -1.5532700000    -0.3042700000  0.00    0.0000000    0.0000000    0.0000000
N       -2.8096200000    -2.6461400000    -0.5426700000  0.00    0.0000000    0.0000000    0.0000000
C       -1.7715600000     2.0456100000    -0.7005800000  0.00    0.0000000    0.0000000    0.0000000
N       -1.4147700000     3.1201100000    -0.5092500000  0.00    0.0000000    0.0000000    0.0000000
C       -1.8560000000     0.0498500000     1.4733500000  0.00    0.0000000    0.0000000    0.0000000
H       -1.2770400000     0.9656400000     1.5705300000  0.00    0.0000000    0.0000000    0.0000000
H       -2.7597700000     0.1377700000     2.0766900000  0.00    0.0000000    0.0000000    0.0000000
H       -1.2729700000    -0.7846300000     1.8594100000  0.00    0.0000000    0.0000000    0.0000000
20
E =   103.000000000000
C        2.3119800000    -0.1302400000    -0.2122000000  0.00    0.0000000    0.0000000    0.0000000
O        1.7662500000     0.9050500000     0.2123200000  0.00    0.0000000    0.0000000    0.0000000
O        1.5276300000    -0.9669200000    -0.8285600000  0.00    0.0000000    0.0000000    0.0000000
C        3.7282000000    -0.4978100000    -0.0819500000  0.00    0.0000000    0.0000000    0.0000000
H        4.3284600000     0.2982800000    -0.5154900000  0.00    0.0000000    0.0000000    0.0000000
H        3.9588400000    -0.5751300000     0.9785200000  0.00    0.0000000    0.0000000    0.0000000
H        3.9138800000    -1.4417600000    -0.5836100000  0.00    0.0000000    0.0000000    0.0000000
O        0.2336900000    -0.3984200000    -0.8038100000  0.00    0.0000000    0.0000000    0.0000000
H        0.7041300000     0.5565400000    -0.2067400000  0.00    0.0000000    0.0000000    0.0000000
C       -2.2086400000    -0.2017700000     0.0402500000  0.00    0.0000000    0.0000000    0.0000000
C       -2.1818300000     0.6990400000    -0.9466200000  0.00    0.0000000    0.0000000    0.0000000
H       -2.3871000000     0.4305700000    -1.9727800000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5521200000    -1.5552800000    -0.3048300000  0.00    0.0000000    0.0000000    0.0000000
N       -2.8073100000    -2.6489100000    -0.5422500000  0.00    0.0000000    0.0000000    0.0000000
C       -1.7667200000     2.0433100000    -0.7016400000  0.00    0.0000000    0.0000000    0.0000000
N       -1.4153200000     3.1194700000    -0.5092200000  0.00    0.0000000    0.0000000    0.0000000
C       -1.8519700000     0.0481800000     1.4728500000  0.00    0.0000000    0.0000000    0.0000000
H       -1.2714000000     0.9628500000     1.5710100000  0.00    0.0000000    0.0000000    0.0000000
H       -2.7580500000     0.1396600000     2.0718800000  0.00    0.0000000    0.0000000    0.0000000
H       -1.2725900000    -0.7867100000     1.8628800000  0.00    0.0000000    0.0000000    0.0000000
20
E =   102.000000000000
C        2.2958900000    -0.1441600000    -0.2224600000  0.00    0.0000000    0.0000000    0.0000000
O        1.7538000000     0.9049800000     0.2071900000  0.00    0.0000000    0.0000000    0.0000000
O        1.5186100000    -0.9756400000    -0.8303000000  0.00    0.0000000    0.0000000    0.0000000
C        3.7144800000    -0.4986700000    -0.0850600000  0.00    0.0000000    0.0000000    0.0000000
H        4.3135100000     0.2989200000    -0.5180700000  0.00    0.0000000    0.0000000    0.0000000
H        3.9440100000    -0.5748700000     0.9760600000  0.00    0.0000000    0.0000000    0.0000000
H        3.9040600000    -1.4425500000    -0.5855900000  0.00    0.0000000    0.0000000    0.0000000
O        0.2169700000    -0.4136200000    -0.8088000000  0.00    0.0000000    0.0000000    0.0000000
H        0.7306500000     0.6257300000    -0.1644600000  0.00    0.0000000    0.0000000    0.0000000
C       -2.1950900000    -0.2056100000     0.0384400000  0.00    0.0000000    0.0000000    0.0000000
C       -2.1681500000     0.6948900000    -0.9489500000  0.00    0.0000000    0.0000000    0.0000000
H       -2.3678100000     0.4242700000    -1.9754100000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5393600000    -1.5599000000    -0.3064100000  0.00    0.0000000    0.0000000    0.0000000
N       -2.8068200000    -2.6498300000    -0.5409500000  0.00    0.0000000    0.0000000    0.0000000
C       -1.7603800000     2.0403500000    -0.7028900000  0.00    0.0000000    0.0000000    0.0000000
N       -1.4168000000     3.1186200000    -0.5091100000  0.00    0.0000000    0.0000000    0.0000000
C       -1.8465500000     0.0459100000     1.4720900000  0.00    0.0000000    0.0000000    0.0000000
H       -1.2631900000     0.9586200000     1.5716800000  0.00    0.0000000    0.0000000    0.0000000
H       -2.7558600000     0.1424300000     2.0653200000  0.00    0.0000000    0.0000000    0.0000000
H       -1.2719800000    -0.7898700000     1.8676900000  0.00    0.0000000    0.0000000    0.0000000
20
E =   101.000000000000
C        2.2810500000    -0.1513800000    -0.2283100000  0.00    0.0000000    0.0000000    0.0000000
O        1.7557100000     0.9109300000     0.2092800000  0.00    0.0000000    0.0000000    0.0000000
O        1.4985700000    -0.9709900000    -0.8273600000  0.00    0.0000000    0.0000000    0.0000000
C        3.6988700000    -0.5017400000    -0.0895100000  0.00    0.0000000    0.0000000    0.0000000
H        4.2944900000     0.2987500000    -0.5217300000  0.00    0.0000000    0.0000000    0.0000000
H        3.9253800000    -0.5753900000     0.9724200000  0.00    0.0000000    0.0000000    0.0000000
H        3.8921000000    -1.4449800000    -0.5888500000  0.00    0.0000000    0.0000000    0.0000000
O        0.1913400000    -0.4341500000    -0.8173800000  0.00    0.0000000    0.0000000    0.0000000
H        0.7531300000     0.6886800000    -0.1263500000  0.00    0.0000000    0.0000000    0.0000000
C       -2.1800800000    -0.2111200000     0.0356400000  0.00    0.0000000    0.0000000    0.0000000
C       -2.1529100000     0.6888600000    -0.9519300000  0.00    0.0000000    0.0000000    0.0000000
H       -2.3432200000     0.4167500000    -1.9796400000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5279700000    -1.5639700000    -0.3074800000  0.00    0.0000000    0.0000000    0.0000000
N       -2.8046600000    -2.6535000000    -0.5398400000  0.00    0.0000000    0.0000000    0.0000000
C       -1.7522600000     2.0365500000    -0.7045300000  0.00    0.0000000    0.0000000    0.0000000
N       -1.4180600000     3.1180700000    -0.5090000000  0.00    0.0000000    0.0000000    0.0000000
C       -1.8377000000     0.0428400000     1.4709600000  0.00    0.0000000    0.0000000    0.0000000
H       -1.2512100000     0.9533200000     1.5733000000  0.00    0.0000000    0.0000000    0.0000000
H       -2.7521500000     0.1460100000     2.0547100000  0.00    0.0000000    0.0000000    0.0000000
H       -1.2704000000    -0.7935600000     1.8756000000  0.00    0.0000000    0.0000000    0.0000000
20
E =   100.000000000000
C        2.2623600000    -0.1593600000    -0.2350500000  0.00    0.0000000    0.0000000    0.0000000
O        1.7544700000     0.9164400000     0.2104100000  0.00    0.0000000    0.0000000    0.0000000
O        1.4838100000    -0.9768700000    -0.8266100000  0.00    0.0000000    0.0000000    0.0000000
C        3.6806400000    -0.5046200000    -0.0946000000  0.00    0.0000000    0.0000000    0.0000000
H        4.2727200000     0.2992000000    -0.5257800000  0.00    0.0000000    0.0000000    0.0000000
H        3.9036000000    -0.5754900000     0.9684700000  0.00    0.0000000    0.0000000    0.0000000
H        3.8794000000    -1.4477400000    -0.5925000000  0.00    0.0000000    0.0000000    0.0000000
O        0.1667600000    -0.4413700000    -0.8171500000  0.00    0.0000000    0.0000000    0.0000000
H        0.7617100000     0.7485900000    -0.0913700000  0.00    0.0000000    0.0000000    0.0000000
C       -2.1573500000    -0.2170000000     0.0326000000  0.00    0.0000000    0.0000000    0.0000000
C       -2.1316500000     0.6829800000    -0.9551700000  0.00    0.0000000    0.0000000    0.0000000
H       -2.3150300000     0.4091300000    -1.9829700000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5095100000    -1.5698800000    -0.3093700000  0.00    0.0000000    0.0000000    0.0000000
N       -2.8070200000    -2.6542000000    -0.5378600000  0.00    0.0000000    0.0000000    0.0000000
C       -1.7417300000     2.0330500000    -0.7062200000  0.00    0.0000000    0.0000000    0.0000000
N       -1.4231700000     3.1186800000    -0.5086700000  0.00    0.0000000    0.0000000    0.0000000
C       -1.8263100000     0.0392300000     1.4697400000  0.00    0.0000000    0.0000000    0.0000000
H       -1.2374300000     0.9477600000     1.5760300000  0.00    0.0000000    0.0000000    0.0000000
H       -2.7490500000     0.1487600000     2.0395600000  0.00    0.0000000    0.0000000    0.0000000
H       -1.2672400000    -0.7973000000     1.8865300000  0.00    0.0000000    0.0000000    0.0000000
20
E =    99.000000000000
C        2.2443100000    -0.1637300000    -0.2400600000  0.00    0.0000000    0.0000000    0.0000000
O        1.7610500000     0.9217300000     0.2137300000  0.00    0.0000000    0.0000000    0.0000000
O        1.4530100000    -0.9697800000    -0.8233800000  0.00    0.0000000    0.0000000    0.0000000
C        3.6620100000    -0.5100200000    -0.1012100000  0.00    0.0000000    0.0000000    0.0000000
H        4.2466700000     0.3005900000    -0.5295100000  0.00    0.0000000    0.0000000    0.0000000
H        3.8776200000    -0.5739500000     0.9637400000  0.00    0.0000000    0.0000000    0.0000000
H        3.8726400000    -1.4523100000    -0.5957400000  0.00    0.0000000    0.0000000    0.0000000
O        0.1476900000    -0.4485100000    -0.8141800000  0.00    0.0000000    0.0000000    0.0000000
H        0.7717800000     0.7967600000    -0.0609900000  0.00    0.0000000    0.0000000    0.0000000
C       -2.1316500000    -0.2252000000     0.0282400000  0.00    0.0000000    0.0000000    0.0000000
C       -2.1106000000     0.6762700000    -0.9589200000  0.00    0.0000000    0.0000000    0.0000000
H       -2.2884400000     0.4022200000    -1.9867900000  0.00    0.0000000    0.0000000    0.0000000
C       -2.4937400000    -1.5745000000    -0.3109200000  0.00    0.0000000    0.0000000    0.0000000
N       -2.8108200000    -2.6552500000    -0.5356900000  0.00    0.0000000    0.0000000    0.0000000
C       -1.7302500000     2.0283700000    -0.7079100000  0.00    0.0000000    0.0000000    0.0000000
N       -1.4282700000     3.1197100000    -0.5090300000  0.00    0.0000000    0.0000000    0.0000000
C       -1.8116200000     0.0347400000     1.4674200000  0.00    0.0000000    0.0000000    0.0000000
H       -1.2232400000     0.9430700000     1.5813000000  0.00    0.0000000    0.0000000    0.0000000
H       -2.7461100000     0.1492800000     2.0174900000  0.00    0.0000000    0.0000000    0.0000000
H       -1.2620500000    -0.7994700000     1.9024100000  0.00    0.0000000    0.0000000    0.0000000
20
E =    98.000000000000
C        2.2287700000    -0.1732500000    -0.2478200000  0.00    0.0000000    0.0000000    0.0000000
O        1.7601500000     0.9222000000     0.2132000000  0.00    0.0000000    0.0000000    0.0000000
O        1.4404800000    -0.9794400000    -0.8247500000  0.00    0.0000000    0.0000000    0.0000000
C        3.6448400000    -0.5139200000    -0.1073400000  0.00    0.0000000    0.0000000    0.0000000
H        4.2248200000     0.3014300000    -0.5298800000  0.00    0.0000000    0.0000000    0.0000000
H        3.8566500000    -0.5704600000     0.9577900000  0.00    0.0000000    0.0000000    0.0000000
H        3.8747500000    -1.4544900000    -0.5957200000  0.00    0.0000000    0.0000000    0.0000000
O        0.1072900000    -0.4343300000    -0.8032100000  0.00    0.0000000    0.0000000    0.0000000
H        0.7726700000     0.8372100000    -0.0365300000  0.00    0.0000000    0.0000000    0.0000000
C       -2.1039900000    -0.2321900000     0.0246700000  0.00    0.0000000    0.0000000    0.0000000
C       -2.0850600000     0.6696900000    -0.9609200000  0.00    0.0000000    0.0000000    0.0000000
H       -2.2672600000     0.3976700000    -1.9908000000  0.00    0.0000000    0.0000000    0.0000000
C       -2.4737800000    -1.5804900000    -0.3129900000  0.00    0.0000000    0.0000000    0.0000000
N       -2.8193000000    -2.6530500000    -0.5330600000  0.00    0.0000000    0.0000000    0.0000000
C       -1.7145300000     2.0247300000    -0.7097400000  0.00    0.0000000    0.0000000    0.0000000
N       -1.4378900000     3.1222700000    -0.5092300000  0.00    0.0000000    0.0000000    0.0000000
C       -1.7958200000     0.0296800000     1.4663900000  0.00    0.0000000    0.0000000    0.0000000
H       -1.2124200000     0.9401300000     1.5878700000  0.00    0.0000000    0.0000000    0.0000000
H       -2.7438200000     0.1471600000     1.9903700000  0.00    0.0000000    0.0000000    0.0000000
H       -1.2565600000    -0.8005700000     1.9217100000  0.00    0.0000000    0.0000000    0.0000000
20
E =    97.000000000000
C        2.2034400000    -0.1823600000    -0.2578300000  0.00    0.0000000    0.0000000    0.0000000
O        1.7622300000     0.9177600000     0.2112900000  0.00    0.0000000    0.0000000    0.0000000
O        1.3824200000    -0.9698100000    -0.8293000000  0.00    0.0000000    0.0000000    0.0000000
C        3.6308000000    -0.5163700000    -0.1117100000  0.00    0.0000000    0.0000000    0.0000000
H        4.2162900000     0.3026100000    -0.5274100000  0.00    0.0000000    0.0000000    0.0000000
H        3.8489200000    -0.5670000000     0.9555100000  0.00    0.0000000    0.0000000    0.0000000
H        3.8814400000    -1.4538700000    -0.5927800000  0.00    0.0000000    0.0000000    0.0000000
O        0.0957000000    -0.4304500000    -0.7889400000  0.00    0.0000000    0.0000000    0.0000000
H        0.7746200000     0.8668000000    -0.0191900000  0.00    0.0000000    0.0000000    0.0000000
C       -2.0688500000    -0.2410800000     0.0193600000  0.00    0.0000000    0.0000000    0.0000000
C       -2.0536400000     0.6621000000    -0.9642700000  0.00    0.0000000    0.0000000    0.0000000
H       -2.2565300000     0.3961900000    -1.9920600000  0.00    0.0000000    0.0000000    0.0000000
C       -2.4560200000    -1.5867300000    -0.3135300000  0.00    0.0000000    0.0000000    0.0000000
N       -2.8288200000    -2.6504500000    -0.5313300000  0.00    0.0000000    0.0000000    0.0000000
C       -1.6989900000     2.0211800000    -0.7132800000  0.00    0.0000000    0.0000000    0.0000000
N       -1.4481400000     3.1242900000    -0.5089900000  0.00    0.0000000    0.0000000    0.0000000
C       -1.7830100000     0.0246500000     1.4654500000  0.00    0.0000000    0.0000000    0.0000000
H       -1.2064600000     0.9386300000     1.5924600000  0.00    0.0000000    0.0000000    0.0000000
H       -2.7422800000     0.1454200000     1.9680300000  0.00    0.0000000    0.0000000    0.0000000
H       -1.2531100000    -0.8015100000     1.9385000000  0.00    0.0000000    0.0000000    0.0000000
20
E =    96.000000000000
C        2.1932000000    -0.1919400000    -0.2650700000  0.00    0.0000000    0.0000000    0.0000000
O        1.7624400000     0.9123200000     0.2084100000  0.00    0.0000000    0.0000000    0.0000000
O        1.3712700000    -0.9739500000    -0.8354900000  0.00    0.0000000    0.0000000    0.0000000
C        3.6319200000    -0.5146800000    -0.1103800000  0.00    0.0000000    0.0000000    0.0000000
H        4.2182300000     0.3054100000    -0.5260700000  0.00    0.0000000    0.0000000    0.0000000
H        3.8502500000    -0.5653600000     0.9580600000  0.00    0.0000000    0.0000000    0.0000000
H        3.8849800000    -1.4517700000    -0.5901100000  0.00    0.0000000    0.0000000    0.0000000
O        0.0161700000    -0.4090100000    -0.7766300000  0.00    0.0000000    0.0000000    0.0000000
H        0.7795400000     0.8810900000    -0.0103500000  0.00    0.0000000    0.0000000    0.0000000
C       -2.0291600000    -0.2524500000     0.0148200000  0.00    0.0000000    0.0000000    0.0000000
C       -2.0203200000     0.6561300000    -0.9708000000  0.00    0.0000000    0.0000000    0.0000000
H       -2.2547000000     0.3961900000    -1.9934000000  0.00    0.0000000    0.0000000    0.0000000
C       -2.4485000000    -1.5915500000    -0.3123900000  0.00    0.0000000    0.0000000    0.0000000
N       -2.8346400000    -2.6503900000    -0.5311500000  0.00    0.0000000    0.0000000    0.0000000
C       -1.6910400000     2.0206900000    -0.7161900000  0.00    0.0000000    0.0000000    0.0000000
N       -1.4538400000     3.1265300000    -0.5083100000  0.00    0.0000000    0.0000000    0.0000000
C       -1.7768600000     0.0219100000     1.4664000000  0.00    0.0000000    0.0000000    0.0000000
H       -1.2043200000     0.9380300000     1.5940800000  0.00    0.0000000    0.0000000    0.0000000
H       -2.7425500000     0.1451200000     1.9578100000  0.00    0.0000000    0.0000000    0.0000000
H       -1.2520700000    -0.8023100000     1.9467600000  0.00    0.0000000    0.0000000    0.0000000
20
E =    95.000000000000
C        2.1933000000    -0.2000600000    -0.2696300000  0.00    0.0000000    0.0000000    0.0000000
O        1.7603300000     0.9117600000     0.2077400000  0.00    0.0000000    0.0000000    0.0000000
O        1.3947500000    -0.9852200000    -0.8392000000  0.00    0.0000000    0.0000000    0.0000000
C        3.6355400000    -0.5123800000    -0.1082400000  0.00    0.0000000    0.0000000    0.0000000
H        4.2200400000     0.3066900000    -0.5254900000  0.00    0.0000000    0.0000000    0.0000000
H        3.8517400000    -0.5648900000     0.9595800000  0.00    0.0000000    0.0000000    0.0000000
H        3.8859100000    -1.4510400000    -0.5890600000  0.00    0.0000000    0.0000000    0.0000000
O       -0.0720300000    -0.3822500000    -0.7675800000  0.00    0.0000000    0.0000000    0.0000000
H        0.7827600000     0.8855300000    -0.0073000000  0.00    0.0000000    0.0000000    0.0000000
C       -1.9995200000    -0.2632000000     0.0141700000  0.00    0.0000000    0.0000000    0.0000000
C       -1.9949500000     0.6532600000    -0.9781500000  0.00    0.0000000    0.0000000    0.0000000
H       -2.2555300000     0.3963300000    -1.9942700000  0.00    0.0000000    0.0000000    0.0000000
C       -2.4471300000    -1.5941600000    -0.3115100000  0.00    0.0000000    0.0000000    0.0000000
N       -2.8366800000    -2.6507000000    -0.5313500000  0.00    0.0000000    0.0000000    0.0000000
C       -1.6885300000     2.0215500000    -0.7174200000  0.00    0.0000000    0.0000000    0.0000000
N       -1.4560200000     3.1274600000    -0.5080400000  0.00    0.0000000    0.0000000    0.0000000
C       -1.7755600000     0.0210300000     1.4676000000  0.00    0.0000000    0.0000000    0.0000000
H       -1.2036200000     0.9378000000     1.5941700000  0.00    0.0000000    0.0000000    0.0000000
H       -2.7427000000     0.1454700000     1.9545500000  0.00    0.0000000    0.0000000    0.0000000
H       -1.2520900000    -0.8029900000     1.9494100000  0.00    0.0000000    0.0000000    0.0000000
20
E =     1.000000000000
C        2.4755500000    -0.2127100000    -0.0406300000  0.00    0.0000000    0.0000000    0.0000000
O        2.0387800000     0.9093000000     0.4411100000  0.00    0.0000000    0.0000000    0.0000000
O        1.7024600000    -0.9998100000    -0.6081600000  0.00    0.0000000    0.0000000    0.0000000
C        3.9197400000    -0.5137900000     0.1273800000  0.00    0.0000000    0.0000000    0.0000000
H        4.5026300000     0.3039500000    -0.2916900000  0.00    0.0000000    0.0000000    0.0000000
H        4.1341500000    -0.5681400000     1.1942300000  0.00    0.0000000    0.0000000    0.0000000
H        4.1672500000    -1.4534600000    -0.3548000000  0.00    0.0000000    0.0000000    0.0000000
O        0.1211700000    -0.3579200000    -0.5260000000  0.00    0.0000000    0.0000000    0.0000000
H        1.0665700000     0.8844600000     0.2282200000  0.00    0.0000000    0.0000000    0.0000000
C       -1.6912800000    -0.2785600000     0.2488200000  0.00    0.0000000    0.0000000    0.0000000
C       -1.6882200000     0.6469800000    -0.7531300000  0.00    0.0000000    0.0000000    0.0000000
H       -1.9756300000     0.3929100000    -1.7615200000  0.00    0.0000000    0.0000000    0.0000000
C       -2.1661200000    -1.6000100000    -0.0771000000  0.00    0.0000000    0.0000000    0.0000000
N       -2.5573400000    -2.6546500000    -0.2981200000  0.00    0.0000000    0.0000000    0.0000000
C       -1.4057900000     2.0191500000    -0.4846900000  0.00    0.0000000    0.0000000    0.0000000
N       -1.1764800000     3.1245200000    -0.2741600000  0.00    0.0000000    0.0000000    0.0000000
C       -1.4940600000     0.0171600000     1.7023100000  0.00    0.0000000    0.0000000    0.0000000
H       -0.9226700000     0.9342000000     1.8277500000  0.00    0.0000000    0.0000000    0.0000000
H       -2.4625600000     0.1416900000     2.1861500000  0.00    0.0000000    0.0000000    0.0000000
H       -0.9711800000    -0.8064700000     2.1842700000  0.00    0.0000000    0.0000000    0.0000000
20
E =     2.000000000000
C        2.1961000000    -0.2182300000    -0.2786500000  0.00    0.0000000    0.0000000    0.0000000
O        1.7555400000     0.9139600000     0.2074600000  0.00    0.0000000    0.0000000    0.0000000
O        1.4484800000    -1.0072900000    -0.8441400000  0.00    0.0000000    0.0000000    0.0000000
C        3.6422300000    -0.5080800000    -0.1040300000  0.00    0.0000000    0.0000000    0.0000000
H        4.2235200000     0.3083400000    -0.5249200000  0.00    0.0000000    0.0000000    0.0000000
H        3.8548600000    -0.5642600000     0.9618500000  0.00    0.0000000    0.0000000    0.0000000
H        3.8869000000    -1.4487600000    -0.5875600000  0.00    0.0000000    0.0000000    0.0000000
O       -0.2473300000    -0.3264800000    -0.7514400000  0.00    0.0000000    0.0000000    0.0000000
H        0.7886900000     0.8905200000    -0.0032900000  0.00    0.0000000    0.0000000    0.0000000
C       -1.9447400000    -0.2868100000     0.0164500000  0.00    0.0000000    0.0000000    0.0000000
C       -1.9431900000     0.6478200000    -0.9951400000  0.00    0.0000000    0.0000000    0.0000000
H       -2.2574200000     0.3966200000    -1.9957800000  0.00    0.0000000    0.0000000    0.0000000
C       -2.4468100000    -1.5987400000    -0.3097200000  0.00    0.0000000    0.0000000    0.0000000
N       -2.8397000000    -2.6514900000    -0.5319300000  0.00    0.0000000    0.0000000    0.0000000
C       -1.6847400000     2.0238800000    -0.7189800000  0.00    0.0000000    0.0000000    0.0000000
N       -1.4586400000     3.1286900000    -0.5073100000  0.00    0.0000000    0.0000000    0.0000000
C       -1.7742600000     0.0204100000     1.4700000000  0.00    0.0000000    0.0000000    0.0000000
H       -1.2034100000     0.9377100000     1.5943100000  0.00    0.0000000    0.0000000    0.0000000
H       -2.7441100000     0.1450200000     1.9507200000  0.00    0.0000000    0.0000000    0.0000000
H       -1.2519700000    -0.8028200000     1.9521000000  0.00    0.0000000    0.0000000    0.0000000
20
E =     3.000000000000
C        2.1983000000    -0.2277400000    -0.2830400000  0.00    0.0000000    0.0000000    0.0000000
O        1.7531800000     0.9155400000     0.2074200000  0.00    0.0000000    0.0000000    0.0000000
O        1.4739300000    -1.0179900000    -0.8460800000  0.00    0.0000000    0.0000000    0.0000000
C        3.6455100000    -0.5060500000    -0.1019400000  0.00    0.0000000    0.0000000    0.0000000
H        4.2254200000     0.3090700000    -0.5248000000  0.00    0.0000000    0.0000000    0.0000000
H        3.8566100000    -0.5639700000     0.9629300000  0.00    0.0000000    0.0000000    0.0000000
H        3.8872800000    -1.4471700000    -0.5868600000  0.00    0.0000000    0.0000000    0.0000000
O       -0.3345600000    -0.2974000000    -0.7439600000  0.00    0.0000000    0.0000000    0.0000000
H        0.7915300000     0.8922700000    -0.0016900000  0.00    0.0000000    0.0000000    0.0000000
C       -1.9176700000    -0.2996100000     0.0183900000  0.00    0.0000000    0.0000000    0.0000000
C       -1.9162000000     0.6446700000    -1.0044300000  0.00    0.0000000    0.0000000    0.0000000
H       -2.2582700000     0.3967800000    -1.9964800000  0.00    0.0000000    0.0000000    0.0000000
C       -2.4472300000    -1.6009600000    -0.3086700000  0.00    0.0000000    0.0000000    0.0000000
N       -2.8411500000    -2.6520400000    -0.5323200000  0.00    0.0000000    0.0000000    0.0000000
C       -1.6828500000     2.0251400000    -0.7196100000  0.00    0.0000000    0.0000000    0.0000000
N       -1.4595700000     3.1292400000    -0.5068100000  0.00    0.0000000    0.0000000    0.0000000
C       -1.7736700000     0.0203000000     1.4712200000  0.00    0.0000000    0.0000000    0.0000000
H       -1.2036200000     0.9377500000     1.5944600000  0.00    0.0000000    0.0000000    0.0000000
H       -2.7452300000     0.1443800000     1.9492700000  0.00    0.0000000    0.0000000    0.0000000
H       -1.2517500000    -0.8022200000     1.9529900000  0.00    0.0000000    0.0000000    0.0000000
20
E =     4.000000000000
C        2.2021100000    -0.2360300000    -0.2866100000  0.00    0.0000000    0.0000000    0.0000000
O        1.7510100000     0.9166200000     0.2073100000  0.00    0.0000000    0.0000000    0.0000000
O        1.4939200000    -1.0286300000    -0.8488200000  0.00    0.0000000    0.0000000    0.0000000
C        3.6490000000    -0.5038000000    -0.0997700000  0.00    0.0000000    0.0000000    0.0000000
H        4.2274900000     0.3099300000    -0.5245600000  0.00    0.0000000    0.0000000    0.0000000
H        3.8585100000    -0.5636300000     0.9641900000  0.00    0.0000000    0.0000000    0.0000000
H        3.8878000000    -1.4457400000    -0.5861200000  0.00    0.0000000    0.0000000    0.0000000
O       -0.4215400000    -0.2669300000    -0.7364200000  0.00    0.0000000    0.0000000    0.0000000
H        0.7938200000     0.8939300000    -0.0003000000  0.00    0.0000000    0.0000000    0.0000000
C       -1.8895600000    -0.3129700000     0.0202300000  0.00    0.0000000    0.0000000    0.0000000
C       -1.8869000000     0.6403900000    -1.0143500000  0.00    0.0000000    0.0000000    0.0000000
H       -2.2591600000     0.3970200000    -1.9970400000  0.00    0.0000000    0.0000000    0.0000000
C       -2.4480300000    -1.6033900000    -0.3073100000  0.00    0.0000000    0.0000000    0.0000000
N       -2.8427000000    -2.6528100000    -0.5328200000  0.00    0.0000000    0.0000000    0.0000000
C       -1.6807900000     2.0264400000    -0.7203800000  0.00    0.0000000    0.0000000    0.0000000
N       -1.4606100000     3.1298400000    -0.5062800000  0.00    0.0000000    0.0000000    0.0000000
C       -1.7732800000     0.0199800000     1.4725400000  0.00    0.0000000    0.0000000    0.0000000
H       -1.2036300000     0.9378100000     1.5946100000  0.00    0.0000000    0.0000000    0.0000000
H       -2.7460400000     0.1438400000     1.9475600000  0.00    0.0000000    0.0000000    0.0000000
H       -1.2514300000    -0.8018500000     1.9543500000  0.00    0.0000000    0.0000000    0.0000000
20
E =     5.000000000000
C        2.2065600000    -0.2426200000    -0.2892500000  0.00    0.0000000    0.0000000    0.0000000
O        1.7494900000     0.9159000000     0.2064600000  0.00    0.0000000    0.0000000    0.0000000
O        1.5077900000    -1.0386500000    -0.8523100000  0.00    0.0000000    0.0000000    0.0000000
C        3.6529600000    -0.5017400000    -0.0976100000  0.00    0.0000000    0.0000000    0.0000000
H        4.2299300000     0.3111100000    -0.5242700000  0.00    0.0000000    0.0000000    0.0000000
H        3.8607200000    -0.5631800000     0.9658200000  0.00    0.0000000    0.0000000    0.0000000
H        3.8886900000    -1.4441200000    -0.5851700000  0.00    0.0000000    0.0000000    0.0000000
O       -0.5079500000    -0.2347300000    -0.7287600000  0.00    0.0000000    0.0000000    0.0000000
H        0.7955500000     0.8956900000     0.0010200000  0.00    0.0000000    0.0000000    0.0000000
C       -1.8610900000    -0.3262400000     0.0215000000  0.00    0.0000000    0.0000000    0.0000000
C       -1.8550100000     0.6346200000    -1.0249400000  0.00    0.0000000    0.0000000    0.0000000
H       -2.2599900000     0.3974000000    -1.9974000000  0.00    0.0000000    0.0000000    0.0000000
C       -2.4490800000    -1.6063700000    -0.3053800000  0.00    0.0000000    0.0000000    0.0000000
N       -2.8448000000    -2.6541400000    -0.5335600000  0.00    0.0000000    0.0000000    0.0000000
C       -1.6781700000     2.0275300000    -0.7214900000  0.00    0.0000000    0.0000000    0.0000000
N       -1.4619300000     3.1307400000    -0.5055500000  0.00    0.0000000    0.0000000    0.0000000
C       -1.7724900000     0.0192500000     1.4741100000  0.00    0.0000000    0.0000000    0.0000000
H       -1.2035100000     0.9378600000     1.5948700000  0.00    0.0000000    0.0000000    0.0000000
H       -2.7468200000     0.1431800000     1.9452600000  0.00    0.0000000    0.0000000    0.0000000
H       -1.2508400000    -0.8014600000     1.9566500000  0.00    0.0000000    0.0000000    0.0000000
20
E =     6.000000000000
C        2.2109900000    -0.2490000000    -0.2918600000  0.00    0.0000000    0.0000000    0.0000000
O        1.7487500000     0.9126800000     0.2045600000  0.00    0.0000000    0.0000000    0.0000000
O        1.5179600000    -1.0480900000    -0.8563100000  0.00    0.0000000    0.0000000    0.0000000
C        3.6577400000    -0.4997400000    -0.0952800000  0.00    0.0000000    0.0000000    0.0000000
H        4.2331700000     0.3128400000    -0.5238400000  0.00    0.0000000    0.0000000    0.0000000
H        3.8636500000    -0.5624800000     0.9681000000  0.00    0.0000000    0.0000000    0.0000000
H        3.8904200000    -1.4420800000    -0.5838000000  0.00    0.0000000    0.0000000    0.0000000
O       -0.5931600000    -0.1986600000    -0.7229500000  0.00    0.0000000    0.0000000    0.0000000
H        0.7970600000     0.8978200000     0.0023800000  0.00    0.0000000    0.0000000    0.0000000
C       -1.8365500000    -0.3393500000     0.0240400000  0.00    0.0000000    0.0000000    0.0000000
C       -1.8211500000     0.6279300000    -1.0368800000  0.00    0.0000000    0.0000000    0.0000000
H       -2.2606000000     0.3979500000    -1.9975200000  0.00    0.0000000    0.0000000    0.0000000
C       -2.4505300000    -1.6106100000    -0.3023800000  0.00    0.0000000    0.0000000    0.0000000
N       -2.8481000000    -2.6564000000    -0.5347000000  0.00    0.0000000    0.0000000    0.0000000
C       -1.6742800000     2.0284000000    -0.7232700000  0.00    0.0000000    0.0000000    0.0000000
N       -1.4639400000     3.1319700000    -0.5044300000  0.00    0.0000000    0.0000000    0.0000000
C       -1.7708600000     0.0178400000     1.4761700000  0.00    0.0000000    0.0000000    0.0000000
H       -1.2032700000     0.9378500000     1.5954100000  0.00    0.0000000    0.0000000    0.0000000
H       -2.7476500000     0.1421200000     1.9417400000  0.00    0.0000000    0.0000000    0.0000000
H       -1.2496700000    -0.8009800000     1.9608300000  0.00    0.0000000    0.0000000    0.0000000
20
E =     7.000000000000
C        2.2167600000    -0.2589800000    -0.2963100000  0.00    0.0000000    0.0000000    0.0000000
O        1.7500400000     0.9037400000     0.2003200000  0.00    0.0000000    0.0000000    0.0000000
O        1.5272200000    -1.0598700000    -0.8630200000  0.00    0.0000000    0.0000000    0.0000000
C        3.6659000000    -0.4970000000    -0.0915900000  0.00    0.0000000    0.0000000    0.0000000
H        4.2395800000     0.3163700000    -0.5225400000  0.00    0.0000000    0.0000000    0.0000000
H        3.8696600000    -0.5607300000     0.9725800000  0.00    0.0000000    0.0000000    0.0000000
H        3.8959000000    -1.4385600000    -0.5808700000  0.00    0.0000000    0.0000000    0.0000000
O       -0.6703700000    -0.1508400000    -0.7280500000  0.00    0.0000000    0.0000000    0.0000000
H        0.7992800000     0.9010300000     0.0039900000  0.00    0.0000000    0.0000000    0.0000000
C       -1.8316700000    -0.3516200000     0.0336400000  0.00    0.0000000    0.0000000    0.0000000
C       -1.7903900000     0.6231500000    -1.0514000000  0.00    0.0000000    0.0000000    0.0000000
H       -2.2612100000     0.3990300000    -1.9986500000  0.00    0.0000000    0.0000000    0.0000000
C       -2.4539400000    -1.6196000000    -0.2956000000  0.00    0.0000000    0.0000000    0.0000000
N       -2.8557900000    -2.6618800000    -0.5371700000  0.00    0.0000000    0.0000000    0.0000000
C       -1.6666400000     2.0296900000    -0.7277100000  0.00    0.0000000    0.0000000    0.0000000
N       -1.4684600000     3.1343300000    -0.5018300000  0.00    0.0000000    0.0000000    0.0000000
C       -1.7675400000     0.0147500000     1.4808300000  0.00    0.0000000    0.0000000    0.0000000
H       -1.2028200000     0.9375400000     1.5967300000  0.00    0.0000000    0.0000000    0.0000000
H       -2.7488900000     0.1396300000     1.9349100000  0.00    0.0000000    0.0000000    0.0000000
H       -1.2466100000    -0.8001900000     1.9717400000  0.00    0.0000000    0.0000000    0.0000000
20
E =     8.000000000000
C        2.2286300000    -0.2803200000    -0.3061200000  0.00    0.0000000    0.0000000    0.0000000
O        1.7606200000     0.8810600000     0.1917700000  0.00    0.0000000    0.0000000    0.0000000
O        1.5408400000    -1.0808000000    -0.8773300000  0.00    0.0000000    0.0000000    0.0000000
C        3.6849800000    -0.4936900000    -0.0848300000  0.00    0.0000000    0.0000000    0.0000000
H        4.2554200000     0.3247800000    -0.5158400000  0.00    0.0000000    0.0000000    0.0000000
H        3.8865400000    -0.5537100000     0.9819200000  0.00    0.0000000    0.0000000    0.0000000
H        3.9239400000    -1.4322000000    -0.5716500000  0.00    0.0000000    0.0000000    0.0000000
O       -0.6869400000    -0.1234900000    -0.7440200000  0.00    0.0000000    0.0000000    0.0000000
H        0.8088600000     0.9011300000     0.0032900000  0.00    0.0000000    0.0000000    0.0000000
C       -1.8563500000    -0.3506800000     0.0377300000  0.00    0.0000000    0.0000000    0.0000000
C       -1.8238100000     0.6386200000    -1.0605000000  0.00    0.0000000    0.0000000    0.0000000
H       -2.2741700000     0.4069700000    -2.0099600000  0.00    0.0000000    0.0000000    0.0000000
C       -2.4646500000    -1.6334500000    -0.2844400000  0.00    0.0000000    0.0000000    0.0000000
N       -2.8759200000    -2.6707500000    -0.5392700000  0.00    0.0000000    0.0000000    0.0000000
C       -1.6679400000     2.0408400000    -0.7392100000  0.00    0.0000000    0.0000000    0.0000000
N       -1.4771100000     3.1432600000    -0.4943600000  0.00    0.0000000    0.0000000    0.0000000
C       -1.7647900000     0.0093900000     1.4877900000  0.00    0.0000000    0.0000000    0.0000000
H       -1.2041600000     0.9356900000     1.6005000000  0.00    0.0000000    0.0000000    0.0000000
H       -2.7529800000     0.1333000000     1.9252400000  0.00    0.0000000    0.0000000    0.0000000
H       -1.2410100000    -0.7959600000     1.9993000000  0.00    0.0000000    0.0000000    0.0000000
20
E =     9.000000000000
C        2.2420600000    -0.2991100000    -0.3126400000  0.00    0.0000000    0.0000000    0.0000000
O        1.7684900000     0.8589600000     0.1828200000  0.00    0.0000000    0.0000000    0.0000000
O        1.5616200000    -1.1110700000    -0.8811000000  0.00    0.0000000    0.0000000    0.0000000
C        3.7014400000    -0.4929100000    -0.0819300000  0.00    0.0000000    0.0000000    0.0000000
H        4.2674100000     0.3325500000    -0.5071100000  0.00    0.0000000    0.0000000    0.0000000
H        3.9004600000    -0.5444400000     0.9870400000  0.00    0.0000000    0.0000000    0.0000000
H        3.9632500000    -1.4287400000    -0.5617400000  0.00    0.0000000    0.0000000    0.0000000
O       -0.7133000000    -0.1290900000    -0.7397500000  0.00    0.0000000    0.0000000    0.0000000
H        0.8173100000     0.8914700000    -0.0018200000  0.00    0.0000000    0.0000000    0.0000000
C       -1.8446400000    -0.3487100000     0.0298500000  0.00    0.0000000    0.0000000    0.0000000
C       -1.8482200000     0.6562200000    -1.0678600000  0.00    0.0000000    0.0000000    0.0000000
H       -2.3070300000     0.4232000000    -2.0201900000  0.00    0.0000000    0.0000000    0.0000000
C       -2.4627400000    -1.6367200000    -0.2850200000  0.00    0.0000000    0.0000000    0.0000000
N       -2.8935900000    -2.6678600000    -0.5343100000  0.00    0.0000000    0.0000000    0.0000000
C       -1.6953100000     2.0617000000    -0.7454700000  0.00    0.0000000    0.0000000    0.0000000
N       -1.4864300000     3.1566100000    -0.4881200000  0.00    0.0000000    0.0000000    0.0000000
C       -1.7649500000     0.0063400000     1.4891900000  0.00    0.0000000    0.0000000    0.0000000
H       -1.2089300000     0.9347200000     1.6045800000  0.00    0.0000000    0.0000000    0.0000000
H       -2.7570800000     0.1268300000     1.9184400000  0.00    0.0000000    0.0000000    0.0000000
H       -1.2398400000    -0.7899300000     2.0151400000  0.00    0.0000000    0.0000000    0.0000000
20
E =    10.000000000000
C        2.2583600000    -0.3149700000    -0.3165100000  0.00    0.0000000    0.0000000    0.0000000
O        1.7776300000     0.8404800000     0.1760300000  0.00    0.0000000    0.0000000    0.0000000
O        1.5866900000    -1.1279700000    -0.8915200000  0.00    0.0000000    0.0000000    0.0000000
C        3.7179200000    -0.4949200000    -0.0775600000  0.00    0.0000000    0.0000000    0.0000000
H        4.2754100000     0.3385400000    -0.4990300000  0.00    0.0000000    0.0000000    0.0000000
H        3.9117100000    -0.5365500000     0.9921300000  0.00    0.0000000    0.0000000    0.0000000
H        4.0029600000    -1.4277200000    -0.5514900000  0.00    0.0000000    0.0000000    0.0000000
O       -0.7132200000    -0.0957400000    -0.7789900000  0.00    0.0000000    0.0000000    0.0000000
H        0.8253200000     0.8727700000    -0.0137900000  0.00    0.0000000    0.0000000    0.0000000
C       -1.8709700000    -0.3481600000     0.0412100000  0.00    0.0000000    0.0000000    0.0000000
C       -1.8550200000     0.6564700000    -1.0630300000  0.00    0.0000000    0.0000000    0.0000000
H       -2.3300200000     0.4335800000    -2.0152200000  0.00    0.0000000    0.0000000    0.0000000
C       -2.4743600000    -1.6371500000    -0.2806900000  0.00    0.0000000    0.0000000    0.0000000
N       -2.9075400000    -2.6663600000    -0.5293100000  0.00    0.0000000    0.0000000    0.0000000
C       -1.7098300000     2.0662600000    -0.7435800000  0.00    0.0000000    0.0000000    0.0000000
N       -1.5022800000     3.1623100000    -0.4868300000  0.00    0.0000000    0.0000000    0.0000000
C       -1.7708700000     0.0062300000     1.4928800000  0.00    0.0000000    0.0000000    0.0000000
H       -1.2167500000     0.9362200000     1.6053800000  0.00    0.0000000    0.0000000    0.0000000
H       -2.7625500000     0.1228100000     1.9203500000  0.00    0.0000000    0.0000000    0.0000000
H       -1.2426100000    -0.7861400000     2.0195500000  0.00    0.0000000    0.0000000    0.0000000
20
E =    11.000000000000
C        2.2767600000    -0.3307600000    -0.3203400000  0.00    0.0000000    0.0000000    0.0000000
O        1.7866900000     0.8210100000     0.1682300000  0.00    0.0000000    0.0000000    0.0000000
O        1.6054900000    -1.1483000000    -0.8913100000  0.00    0.0000000    0.0000000    0.0000000
C        3.7384700000    -0.4953100000    -0.0742300000  0.00    0.0000000    0.0000000    0.0000000
H        4.2856200000     0.3462900000    -0.4929900000  0.00    0.0000000    0.0000000    0.0000000
H        3.9239200000    -0.5290300000     0.9978500000  0.00    0.0000000    0.0000000    0.0000000
H        4.0447100000    -1.4250300000    -0.5411700000  0.00    0.0000000    0.0000000    0.0000000
O       -0.7284400000    -0.0880400000    -0.7700200000  0.00    0.0000000    0.0000000    0.0000000
H        0.8357600000     0.8452300000    -0.0284100000  0.00    0.0000000    0.0000000    0.0000000
C       -1.8647900000    -0.3437900000     0.0281300000  0.00    0.0000000    0.0000000    0.0000000
C       -1.8903500000     0.6694800000    -1.0644100000  0.00    0.0000000    0.0000000    0.0000000
H       -2.3544400000     0.4449000000    -2.0107200000  0.00    0.0000000    0.0000000    0.0000000
C       -2.4807300000    -1.6307500000    -0.2827100000  0.00    0.0000000    0.0000000    0.0000000
N       -2.9230800000    -2.6590700000    -0.5211800000  0.00    0.0000000    0.0000000    0.0000000
C       -1.7282800000     2.0718700000    -0.7388700000  0.00    0.0000000    0.0000000    0.0000000
N       -1.5218400000     3.1687800000    -0.4837300000  0.00    0.0000000    0.0000000    0.0000000
C       -1.7711700000     0.0073400000     1.4867200000  0.00    0.0000000    0.0000000    0.0000000
H       -1.2245700000     0.9404900000     1.6064600000  0.00    0.0000000    0.0000000    0.0000000
H       -2.7652800000     0.1184400000     1.9156500000  0.00    0.0000000    0.0000000    0.0000000
H       -1.2444600000    -0.7837600000     2.0170700000  0.00    0.0000000    0.0000000    0.0000000
20
E =    12.000000000000
C        2.2968100000    -0.3489300000    -0.3232300000  0.00    0.0000000    0.0000000    0.0000000
O        1.7945600000     0.8004400000     0.1588300000  0.00    0.0000000    0.0000000    0.0000000
O        1.6317700000    -1.1728300000    -0.8930500000  0.00    0.0000000    0.0000000    0.0000000
C        3.7595300000    -0.4949500000    -0.0692600000  0.00    0.0000000    0.0000000    0.0000000
H        4.2971400000     0.3538500000    -0.4860300000  0.00    0.0000000    0.0000000    0.0000000
H        3.9383700000    -0.5213500000     1.0041400000  0.00    0.0000000    0.0000000    0.0000000
H        4.0857000000    -1.4205300000    -0.5297400000  0.00    0.0000000    0.0000000    0.0000000
O       -0.7411800000    -0.0822800000    -0.7868700000  0.00    0.0000000    0.0000000    0.0000000
H        0.8455800000     0.8159800000    -0.0446200000  0.00    0.0000000    0.0000000    0.0000000
C       -1.8717800000    -0.3363400000     0.0262600000  0.00    0.0000000    0.0000000    0.0000000
C       -1.8991300000     0.6762700000    -1.0607100000  0.00    0.0000000    0.0000000    0.0000000
H       -2.3853400000     0.4554600000    -2.0015100000  0.00    0.0000000    0.0000000    0.0000000
C       -2.4890400000    -1.6229100000    -0.2835400000  0.00    0.0000000    0.0000000    0.0000000
N       -2.9389600000    -2.6498900000    -0.5141200000  0.00    0.0000000    0.0000000    0.0000000
C       -1.7515500000     2.0810300000    -0.7324900000  0.00    0.0000000    0.0000000    0.0000000
N       -1.5484600000     3.1789000000    -0.4794400000  0.00    0.0000000    0.0000000    0.0000000
C       -1.7755500000     0.0098000000     1.4846000000  0.00    0.0000000    0.0000000    0.0000000
H       -1.2332700000     0.9452100000     1.6063800000  0.00    0.0000000    0.0000000    0.0000000
H       -2.7703300000     0.1143900000     1.9127100000  0.00    0.0000000    0.0000000    0.0000000
H       -1.2448800000    -0.7813200000     2.0116800000  0.00    0.0000000    0.0000000    0.0000000
20
E =    13.000000000000
C        2.3170400000    -0.3670300000    -0.3258000000  0.00    0.0000000    0.0000000    0.0000000
O        1.8019400000     0.7794800000     0.1483100000  0.00    0.0000000    0.0000000    0.0000000
O        1.6582100000    -1.1980300000    -0.8933600000  0.00    0.0000000    0.0000000    0.0000000
C        3.7811200000    -0.4945500000    -0.0640400000  0.00    0.0000000    0.0000000    0.0000000
H        4.3090300000     0.3615100000    -0.4789400000  0.00    0.0000000    0.0000000    0.0000000
H        3.9539000000    -0.5134900000     1.0107300000  0.00    0.0000000    0.0000000    0.0000000
H        4.1274200000    -1.4162300000    -0.5181000000  0.00    0.0000000    0.0000000    0.0000000
O       -0.7523700000    -0.0739300000    -0.7980600000  0.00    0.0000000    0.0000000    0.0000000
H        0.8540600000     0.7837600000    -0.0626500000  0.00    0.0000000    0.0000000    0.0000000
C       -1.8773800000    -0.3308700000     0.0233600000  0.00    0.0000000    0.0000000    0.0000000
C       -1.9146400000     0.6851000000    -1.0593300000  0.00    0.0000000    0.0000000    0.0000000
H       -2.4124100000     0.4668000000    -1.9947000000  0.00    0.0000000    0.0000000    0.0000000
C       -2.4995200000    -1.6156300000    -0.2836300000  0.00    0.0000000    0.0000000    0.0000000
N       -2.9571500000    -2.6405700000    -0.5080900000  0.00    0.0000000    0.0000000    0.0000000
C       -1.7717100000     2.0893400000    -0.7272900000  0.00    0.0000000    0.0000000    0.0000000
N       -1.5802800000     3.1891600000    -0.4733000000  0.00    0.0000000    0.0000000    0.0000000
C       -1.7779900000     0.0122800000     1.4820100000  0.00    0.0000000    0.0000000    0.0000000
H       -1.2416400000     0.9507700000     1.6062100000  0.00    0.0000000    0.0000000    0.0000000
H       -2.7737200000     0.1100900000     1.9099700000  0.00    0.0000000    0.0000000    0.0000000
H       -1.2438800000    -0.7779600000     2.0067000000  0.00    0.0000000    0.0000000    0.0000000
20
E =    14.000000000000
C        2.3372000000    -0.3851100000    -0.3280100000  0.00    0.0000000    0.0000000    0.0000000
O        1.8081600000     0.7584000000     0.1367300000  0.00    0.0000000    0.0000000    0.0000000
O        1.6862500000    -1.2247400000    -0.8927300000  0.00    0.0000000    0.0000000    0.0000000
C        3.8022500000    -0.4937400000    -0.0586000000  0.00    0.0000000    0.0000000    0.0000000
H        4.3205700000     0.3688800000    -0.4722700000  0.00    0.0000000    0.0000000    0.0000000
H        3.9693000000    -0.5057800000     1.0172900000  0.00    0.0000000    0.0000000    0.0000000
H        4.1671800000    -1.4112800000    -0.5063900000  0.00    0.0000000    0.0000000    0.0000000
O       -0.7637100000    -0.0649700000    -0.8074900000  0.00    0.0000000    0.0000000    0.0000000
H        0.8614600000     0.7507900000    -0.0809700000  0.00    0.0000000    0.0000000    0.0000000
C       -1.8836000000    -0.3252800000     0.0205600000  0.00    0.0000000    0.0000000    0.0000000
C       -1.9289800000     0.6936600000    -1.0583500000  0.00    0.0000000    0.0000000    0.0000000
H       -2.4357900000     0.4776100000    -1.9893400000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5103500000    -1.6082800000    -0.2839900000  0.00    0.0000000    0.0000000    0.0000000
N       -2.9762900000    -2.6306200000    -0.5030500000  0.00    0.0000000    0.0000000    0.0000000
C       -1.7928100000     2.0976200000    -0.7219300000  0.00    0.0000000    0.0000000    0.0000000
N       -1.6145900000     3.1991900000    -0.4657500000  0.00    0.0000000    0.0000000    0.0000000
C       -1.7800400000     0.0150800000     1.4794300000  0.00    0.0000000    0.0000000    0.0000000
H       -1.2489200000     0.9563600000     1.6048300000  0.00    0.0000000    0.0000000    0.0000000
H       -2.7759000000     0.1061600000     1.9088400000  0.00    0.0000000    0.0000000    0.0000000
H       -1.2414000000    -0.7739600000     2.0011800000  0.00    0.0000000    0.0000000    0.0000000
20
E =    15.000000000000
C        2.3570500000    -0.4033600000    -0.3299400000  0.00    0.0000000    0.0000000    0.0000000
O        1.8132100000     0.7368500000     0.1243700000  0.00    0.0000000    0.0000000    0.0000000
O        1.7156700000    -1.2531700000    -0.8912400000  0.00    0.0000000    0.0000000    0.0000000
C        3.8226800000    -0.4925000000    -0.0530500000  0.00    0.0000000    0.0000000    0.0000000
H        4.3314500000     0.3762200000    -0.4660000000  0.00    0.0000000    0.0000000    0.0000000
H        3.9841200000    -0.4979800000     1.0238700000  0.00    0.0000000    0.0000000    0.0000000
H        4.2050300000    -1.4059100000    -0.4947100000  0.00    0.0000000    0.0000000    0.0000000
O       -0.7748900000    -0.0554300000    -0.8155500000  0.00    0.0000000    0.0000000    0.0000000
H        0.8677200000     0.7169700000    -0.0992500000  0.00    0.0000000    0.0000000    0.0000000
C       -1.8903200000    -0.3195200000     0.0179000000  0.00    0.0000000    0.0000000    0.0000000
C       -1.9430900000     0.7024300000    -1.0574000000  0.00    0.0000000    0.0000000    0.0000000
H       -2.4561600000     0.4879900000    -1.9853000000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5212500000    -1.6007900000    -0.2847100000  0.00    0.0000000    0.0000000    0.0000000
N       -2.9953400000    -2.6203200000    -0.4992000000  0.00    0.0000000    0.0000000    0.0000000
C       -1.8146800000     2.1060200000    -0.7162600000  0.00    0.0000000    0.0000000    0.0000000
N       -1.6502800000     3.2090300000    -0.4570600000  0.00    0.0000000    0.0000000    0.0000000
C       -1.7816200000     0.0181900000     1.4768800000  0.00    0.0000000    0.0000000    0.0000000
H       -1.2547500000     0.9618300000     1.6022500000  0.00    0.0000000    0.0000000    0.0000000
H       -2.7767800000     0.1030900000     1.9093500000  0.00    0.0000000    0.0000000    0.0000000
H       -1.2377900000    -0.7696300000     1.9950400000  0.00    0.0000000    0.0000000    0.0000000
20
E =    16.000000000000
C        2.3764300000    -0.4221200000    -0.3318600000  0.00    0.0000000    0.0000000    0.0000000
O        1.8176100000     0.7145600000     0.1114300000  0.00    0.0000000    0.0000000    0.0000000
O        1.7455000000    -1.2826000000    -0.8895100000  0.00    0.0000000    0.0000000    0.0000000
C        3.8422900000    -0.4911900000    -0.0474400000  0.00    0.0000000    0.0000000    0.0000000
H        4.3413000000     0.3834400000    -0.4600700000  0.00    0.0000000    0.0000000    0.0000000
H        3.9981800000    -0.4899900000     1.0304300000  0.00    0.0000000    0.0000000    0.0000000
H        4.2417000000    -1.4003500000    -0.4828600000  0.00    0.0000000    0.0000000    0.0000000
O       -0.7856200000    -0.0455500000    -0.8223900000  0.00    0.0000000    0.0000000    0.0000000
H        0.8735300000     0.6830200000    -0.1179700000  0.00    0.0000000    0.0000000    0.0000000
C       -1.8972400000    -0.3135600000     0.0154700000  0.00    0.0000000    0.0000000    0.0000000
C       -1.9565800000     0.7111700000    -1.0564100000  0.00    0.0000000    0.0000000    0.0000000
H       -2.4744400000     0.4981100000    -1.9820300000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5320300000    -1.5931400000    -0.2857200000  0.00    0.0000000    0.0000000    0.0000000
N       -3.0140000000    -2.6096800000    -0.4966200000  0.00    0.0000000    0.0000000    0.0000000
C       -1.8371000000     2.1143100000    -0.7101300000  0.00    0.0000000    0.0000000    0.0000000
N       -1.6875000000     3.2185800000    -0.4473000000  0.00    0.0000000    0.0000000    0.0000000
C       -1.7827500000     0.0216600000     1.4744400000  0.00    0.0000000    0.0000000    0.0000000
H       -1.2593800000     0.9673600000     1.5989700000  0.00    0.0000000    0.0000000    0.0000000
H       -2.7765500000     0.1009800000     1.9111900000  0.00    0.0000000    0.0000000    0.0000000
H       -1.2333300000    -0.7650100000     1.9883900000  0.00    0.0000000    0.0000000    0.0000000
20
E =    17.000000000000
C        2.3956800000    -0.4410400000    -0.3335100000  0.00    0.0000000    0.0000000    0.0000000
O        1.8221700000     0.6923100000     0.0978000000  0.00    0.0000000    0.0000000    0.0000000
O        1.7751800000    -1.3123400000    -0.8866700000  0.00    0.0000000    0.0000000    0.0000000
C        3.8613300000    -0.4900300000    -0.0417900000  0.00    0.0000000    0.0000000    0.0000000
H        4.3503700000     0.3902000000    -0.4545800000  0.00    0.0000000    0.0000000    0.0000000
H        4.0115600000    -0.4820200000     1.0369600000  0.00    0.0000000    0.0000000    0.0000000
H        4.2772400000    -1.3948300000    -0.4707900000  0.00    0.0000000    0.0000000    0.0000000
O       -0.7962000000    -0.0358500000    -0.8290300000  0.00    0.0000000    0.0000000    0.0000000
H        0.8798300000     0.6492200000    -0.1377800000  0.00    0.0000000    0.0000000    0.0000000
C       -1.9041200000    -0.3075500000     0.0131600000  0.00    0.0000000    0.0000000    0.0000000
C       -1.9697400000     0.7198400000    -1.0554300000  0.00    0.0000000    0.0000000    0.0000000
H       -2.4915900000     0.5081300000    -1.9791900000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5426600000    -1.5853800000    -0.2868900000  0.00    0.0000000    0.0000000    0.0000000
N       -3.0321000000    -2.5988400000    -0.4952400000  0.00    0.0000000    0.0000000    0.0000000
C       -1.8599700000     2.1224100000    -0.7035700000  0.00    0.0000000    0.0000000    0.0000000
N       -1.7261300000     3.2277100000    -0.4365200000  0.00    0.0000000    0.0000000    0.0000000
C       -1.7834600000     0.0254300000     1.4720700000  0.00    0.0000000    0.0000000    0.0000000
H       -1.2637100000     0.9732700000     1.5956600000  0.00    0.0000000    0.0000000    0.0000000
H       -2.7755300000     0.0993600000     1.9137800000  0.00    0.0000000    0.0000000    0.0000000
H       -1.2281600000    -0.7599900000     1.9815700000  0.00    0.0000000    0.0000000    0.0000000
20
E =    18.000000000000
C        2.4150500000    -0.4598500000    -0.3349700000  0.00    0.0000000    0.0000000    0.0000000
O        1.8273500000     0.6706600000     0.0828100000  0.00    0.0000000    0.0000000    0.0000000
O        1.8048300000    -1.3422400000    -0.8824600000  0.00    0.0000000    0.0000000    0.0000000
C        3.8800400000    -0.4891300000    -0.0361200000  0.00    0.0000000    0.0000000    0.0000000
H        4.3592100000     0.3962500000    -0.4495300000  0.00    0.0000000    0.0000000    0.0000000
H        4.0244700000    -0.4742000000     1.0434400000  0.00    0.0000000    0.0000000    0.0000000
H        4.3116300000    -1.3896500000    -0.4584600000  0.00    0.0000000    0.0000000    0.0000000
O       -0.8070000000    -0.0261200000    -0.8354300000  0.00    0.0000000    0.0000000    0.0000000
H        0.8870400000     0.6154300000    -0.1589400000  0.00    0.0000000    0.0000000    0.0000000
C       -1.9111000000    -0.3014100000     0.0110600000  0.00    0.0000000    0.0000000    0.0000000
C       -1.9828300000     0.7286000000    -1.0543800000  0.00    0.0000000    0.0000000    0.0000000
H       -2.5082400000     0.5180700000    -1.9764400000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5529700000    -1.5776400000    -0.2881200000  0.00    0.0000000    0.0000000    0.0000000
N       -3.0491000000    -2.5881500000    -0.4947700000  0.00    0.0000000    0.0000000    0.0000000
C       -1.8831100000     2.1305900000    -0.6967900000  0.00    0.0000000    0.0000000    0.0000000
N       -1.7651500000     3.2365400000    -0.4251400000  0.00    0.0000000    0.0000000    0.0000000
C       -1.7842400000     0.0294300000     1.4699100000  0.00    0.0000000    0.0000000    0.0000000
H       -1.2689300000     0.9798100000     1.5927700000  0.00    0.0000000    0.0000000    0.0000000
H       -2.7744500000     0.0974200000     1.9168000000  0.00    0.0000000    0.0000000    0.0000000
H       -1.2224900000    -0.7544100000     1.9747600000  0.00    0.0000000    0.0000000    0.0000000
20
E =    19.000000000000
C        2.4341100000    -0.4788400000    -0.3365600000  0.00    0.0000000    0.0000000    0.0000000
O        1.8322900000     0.6494900000     0.0658400000  0.00    0.0000000    0.0000000    0.0000000
O        1.8348400000    -1.3733900000    -0.8770200000  0.00    0.0000000    0.0000000    0.0000000
C        3.8984400000    -0.4879000000    -0.0301800000  0.00    0.0000000    0.0000000    0.0000000
H        4.3679700000     0.4021600000    -0.4446300000  0.00    0.0000000    0.0000000    0.0000000
H        4.0369800000    -0.4657000000     1.0501300000  0.00    0.0000000    0.0000000    0.0000000
H        4.3461000000    -1.3842300000    -0.4451300000  0.00    0.0000000    0.0000000    0.0000000
O       -0.8178400000    -0.0173100000    -0.8415900000  0.00    0.0000000    0.0000000    0.0000000
H        0.8936200000     0.5835900000    -0.1796000000  0.00    0.0000000    0.0000000    0.0000000
C       -1.9183100000    -0.2952700000     0.0090300000  0.00    0.0000000    0.0000000    0.0000000
C       -1.9953900000     0.7370500000    -1.0535000000  0.00    0.0000000    0.0000000    0.0000000
H       -2.5248800000     0.5280400000    -1.9736900000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5639300000    -1.5696300000    -0.2895000000  0.00    0.0000000    0.0000000    0.0000000
N       -3.0665900000    -2.5771600000    -0.4950700000  0.00    0.0000000    0.0000000    0.0000000
C       -1.9045900000     2.1380900000    -0.6903700000  0.00    0.0000000    0.0000000    0.0000000
N       -1.8048000000     3.2446800000    -0.4132200000  0.00    0.0000000    0.0000000    0.0000000
C       -1.7849600000     0.0334300000     1.4677100000  0.00    0.0000000    0.0000000    0.0000000
H       -1.2738500000     0.9861100000     1.5893800000  0.00    0.0000000    0.0000000    0.0000000
H       -2.7729800000     0.0953000000     1.9203300000  0.00    0.0000000    0.0000000    0.0000000
H       -1.2162300000    -0.7485200000     1.9676300000  0.00    0.0000000    0.0000000    0.0000000
20
E =    20.000000000000
C        2.4535300000    -0.4974500000    -0.3383800000  0.00    0.0000000    0.0000000    0.0000000
O        1.8375200000     0.6285700000     0.0479300000  0.00    0.0000000    0.0000000    0.0000000
O        1.8658100000    -1.4037900000    -0.8720000000  0.00    0.0000000    0.0000000    0.0000000
C        3.9166500000    -0.4862500000    -0.0236700000  0.00    0.0000000    0.0000000    0.0000000
H        4.3767500000     0.4079500000    -0.4398800000  0.00    0.0000000    0.0000000    0.0000000
H        4.0487800000    -0.4558400000     1.0574000000  0.00    0.0000000    0.0000000    0.0000000
H        4.3800800000    -1.3784200000    -0.4302000000  0.00    0.0000000    0.0000000    0.0000000
O       -0.8292200000    -0.0083900000    -0.8471300000  0.00    0.0000000    0.0000000    0.0000000
H        0.9001400000     0.5518800000    -0.2011500000  0.00    0.0000000    0.0000000    0.0000000
C       -1.9262000000    -0.2895000000     0.0071600000  0.00    0.0000000    0.0000000    0.0000000
C       -2.0086700000     0.7453000000    -1.0523200000  0.00    0.0000000    0.0000000    0.0000000
H       -2.5416200000     0.5378200000    -1.9708500000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5755800000    -1.5618600000    -0.2910200000  0.00    0.0000000    0.0000000    0.0000000
N       -3.0848900000    -2.5661400000    -0.4961200000  0.00    0.0000000    0.0000000    0.0000000
C       -1.9264400000     2.1453800000    -0.6836200000  0.00    0.0000000    0.0000000    0.0000000
N       -1.8422000000     3.2515500000    -0.4015700000  0.00    0.0000000    0.0000000    0.0000000
C       -1.7856800000     0.0370600000     1.4655300000  0.00    0.0000000    0.0000000    0.0000000
H       -1.2781100000     0.9917800000     1.5851200000  0.00    0.0000000    0.0000000    0.0000000
H       -2.7710100000     0.0932700000     1.9246500000  0.00    0.0000000    0.0000000    0.0000000
H       -1.2096800000    -0.7429200000     1.9601000000  0.00    0.0000000    0.0000000    0.0000000
20
E =    21.000000000000
C        2.4726600000    -0.5160400000    -0.3409600000  0.00    0.0000000    0.0000000    0.0000000
O        1.8427400000     0.6076400000     0.0285600000  0.00    0.0000000    0.0000000    0.0000000
O        1.8975800000    -1.4348400000    -0.8675600000  0.00    0.0000000    0.0000000    0.0000000
C        3.9339000000    -0.4844900000    -0.0171000000  0.00    0.0000000    0.0000000    0.0000000
H        4.3851900000     0.4130400000    -0.4356800000  0.00    0.0000000    0.0000000    0.0000000
H        4.0586100000    -0.4452300000     1.0646700000  0.00    0.0000000    0.0000000    0.0000000
H        4.4125300000    -1.3728800000    -0.4141700000  0.00    0.0000000    0.0000000    0.0000000
O       -0.8401900000     0.0004500000    -0.8519700000  0.00    0.0000000    0.0000000    0.0000000
H        0.9070500000     0.5210400000    -0.2235800000  0.00    0.0000000    0.0000000    0.0000000
C       -1.9339100000    -0.2837000000     0.0054900000  0.00    0.0000000    0.0000000    0.0000000
C       -2.0208400000     0.7535900000    -1.0510800000  0.00    0.0000000    0.0000000    0.0000000
H       -2.5570000000     0.5475900000    -1.9681600000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5869200000    -1.5541000000    -0.2926300000  0.00    0.0000000    0.0000000    0.0000000
N       -3.1022200000    -2.5553300000    -0.4975100000  0.00    0.0000000    0.0000000    0.0000000
C       -1.9469400000     2.1525600000    -0.6766100000  0.00    0.0000000    0.0000000    0.0000000
N       -1.8822800000     3.2592000000    -0.3882600000  0.00    0.0000000    0.0000000    0.0000000
C       -1.7862300000     0.0405600000     1.4635400000  0.00    0.0000000    0.0000000    0.0000000
H       -1.2812900000     0.9968800000     1.5811400000  0.00    0.0000000    0.0000000    0.0000000
H       -2.7686600000     0.0920400000     1.9292000000  0.00    0.0000000    0.0000000    0.0000000
H       -1.2037900000    -0.7379600000     1.9526800000  0.00    0.0000000    0.0000000    0.0000000
20
E =    22.000000000000
C        2.4912600000    -0.5349600000    -0.3432100000  0.00    0.0000000    0.0000000    0.0000000
O        1.8467000000     0.5861700000     0.0069400000  0.00    0.0000000    0.0000000    0.0000000
O        1.9295800000    -1.4670900000    -0.8605000000  0.00    0.0000000    0.0000000    0.0000000
C        3.9498600000    -0.4820200000    -0.0103400000  0.00    0.0000000    0.0000000    0.0000000
H        4.3923900000     0.4182300000    -0.4324300000  0.00    0.0000000    0.0000000    0.0000000
H        4.0664300000    -0.4329200000     1.0718600000  0.00    0.0000000    0.0000000    0.0000000
H        4.4435700000    -1.3668100000    -0.3966000000  0.00    0.0000000    0.0000000    0.0000000
O       -0.8523600000     0.0115800000    -0.8579100000  0.00    0.0000000    0.0000000    0.0000000
H        0.9131000000     0.4876000000    -0.2489200000  0.00    0.0000000    0.0000000    0.0000000
C       -1.9416100000    -0.2775100000     0.0037600000  0.00    0.0000000    0.0000000    0.0000000
C       -2.0353500000     0.7631000000    -1.0488900000  0.00    0.0000000    0.0000000    0.0000000
H       -2.5747900000     0.5588300000    -1.9644500000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5967700000    -1.5466200000    -0.2947300000  0.00    0.0000000    0.0000000    0.0000000
N       -3.1166400000    -2.5454600000    -0.4997900000  0.00    0.0000000    0.0000000    0.0000000
C       -1.9683100000     2.1607500000    -0.6682000000  0.00    0.0000000    0.0000000    0.0000000
N       -1.9134400000     3.2659100000    -0.3750500000  0.00    0.0000000    0.0000000    0.0000000
C       -1.7862900000     0.0435500000     1.4616700000  0.00    0.0000000    0.0000000    0.0000000
H       -1.2830300000     1.0009700000     1.5779000000  0.00    0.0000000    0.0000000    0.0000000
H       -2.7658800000     0.0910900000     1.9336800000  0.00    0.0000000    0.0000000    0.0000000
H       -1.1984400000    -0.7343900000     1.9451900000  0.00    0.0000000    0.0000000    0.0000000
20
E =    23.000000000000
C        2.5095900000    -0.5535100000    -0.3455900000  0.00    0.0000000    0.0000000    0.0000000
O        1.8502200000     0.5650000000    -0.0151100000  0.00    0.0000000    0.0000000    0.0000000
O        1.9615200000    -1.4987000000    -0.8542500000  0.00    0.0000000    0.0000000    0.0000000
C        3.9654000000    -0.4791800000    -0.0028100000  0.00    0.0000000    0.0000000    0.0000000
H        4.3994700000     0.4228900000    -0.4299300000  0.00    0.0000000    0.0000000    0.0000000
H        4.0733800000    -0.4181300000     1.0798400000  0.00    0.0000000    0.0000000    0.0000000
H        4.4740800000    -1.3611300000    -0.3765100000  0.00    0.0000000    0.0000000    0.0000000
O       -0.8660700000     0.0208900000    -0.8653500000  0.00    0.0000000    0.0000000    0.0000000
H        0.9189100000     0.4546300000    -0.2749300000  0.00    0.0000000    0.0000000    0.0000000
C       -1.9501600000    -0.2714800000     0.0017700000  0.00    0.0000000    0.0000000    0.0000000
C       -2.0503900000     0.7727400000    -1.0466700000  0.00    0.0000000    0.0000000    0.0000000
H       -2.5950900000     0.5713400000    -1.9598200000  0.00    0.0000000    0.0000000    0.0000000
C       -2.6082400000    -1.5389500000    -0.2968200000  0.00    0.0000000    0.0000000    0.0000000
N       -3.1314700000    -2.5359500000    -0.5023100000  0.00    0.0000000    0.0000000    0.0000000
C       -1.9873600000     2.1689300000    -0.6597200000  0.00    0.0000000    0.0000000    0.0000000
N       -1.9418400000     3.2730300000    -0.3608000000  0.00    0.0000000    0.0000000    0.0000000
C       -1.7853300000     0.0458200000     1.4594600000  0.00    0.0000000    0.0000000    0.0000000
H       -1.2819700000     1.0033600000     1.5742000000  0.00    0.0000000    0.0000000    0.0000000
H       -2.7615800000     0.0910700000     1.9386300000  0.00    0.0000000    0.0000000    0.0000000
H       -1.1930900000    -0.7326800000     1.9367200000  0.00    0.0000000    0.0000000    0.0000000
20
E =    24.000000000000
C        2.5287900000    -0.5701300000    -0.3481900000  0.00    0.0000000    0.0000000    0.0000000
O        1.8536400000     0.5439500000    -0.0355200000  0.00    0.0000000    0.0000000    0.0000000
O        1.9967000000    -1.5273600000    -0.8512300000  0.00    0.0000000    0.0000000    0.0000000
C        3.9807900000    -0.4746500000     0.0059600000  0.00    0.0000000    0.0000000    0.0000000
H        4.4075000000     0.4279300000    -0.4274100000  0.00    0.0000000    0.0000000    0.0000000
H        4.0791800000    -0.4006200000     1.0887600000  0.00    0.0000000    0.0000000    0.0000000
H        4.5033000000    -1.3542900000    -0.3539300000  0.00    0.0000000    0.0000000    0.0000000
O       -0.8831000000     0.0278100000    -0.8746800000  0.00    0.0000000    0.0000000    0.0000000
H        0.9251700000     0.4232000000    -0.3005300000  0.00    0.0000000    0.0000000    0.0000000
C       -1.9608300000    -0.2661900000    -0.0003600000  0.00    0.0000000    0.0000000    0.0000000
C       -2.0676400000     0.7816300000    -1.0445900000  0.00    0.0000000    0.0000000    0.0000000
H       -2.6193400000     0.5839800000    -1.9544100000  0.00    0.0000000    0.0000000    0.0000000
C       -2.6229700000    -1.5316600000    -0.2982100000  0.00    0.0000000    0.0000000    0.0000000
N       -3.1490500000    -2.5271300000    -0.5037900000  0.00    0.0000000    0.0000000    0.0000000
C       -2.0036300000     2.1762300000    -0.6521000000  0.00    0.0000000    0.0000000    0.0000000
N       -1.9618500000     3.2789400000    -0.3480600000  0.00    0.0000000    0.0000000    0.0000000
C       -1.7838600000     0.0468100000     1.4568900000  0.00    0.0000000    0.0000000    0.0000000
H       -1.2789100000     1.0037200000     1.5700300000  0.00    0.0000000    0.0000000    0.0000000
H       -2.7559600000     0.0911200000     1.9445200000  0.00    0.0000000    0.0000000    0.0000000
H       -1.1879200000    -0.7333100000     1.9268400000  0.00    0.0000000    0.0000000    0.0000000
20
E =    25.000000000000
C        2.5448100000    -0.5849300000    -0.3497900000  0.00    0.0000000    0.0000000    0.0000000
O        1.8550100000     0.5262200000    -0.0587600000  0.00    0.0000000    0.0000000    0.0000000
O        2.0274600000    -1.5549300000    -0.8440000000  0.00    0.0000000    0.0000000    0.0000000
C        3.9925900000    -0.4678400000     0.0163100000  0.00    0.0000000    0.0000000    0.0000000
H        4.4128000000     0.4334300000    -0.4262300000  0.00    0.0000000    0.0000000    0.0000000
H        4.0802100000    -0.3765400000     1.0989800000  0.00    0.0000000    0.0000000    0.0000000
H        4.5292900000    -1.3464300000    -0.3255400000  0.00    0.0000000    0.0000000    0.0000000
O       -0.8990800000     0.0303400000    -0.8865100000  0.00    0.0000000    0.0000000    0.0000000
H        0.9296000000     0.3940500000    -0.3290400000  0.00    0.0000000    0.0000000    0.0000000
C       -1.9702400000    -0.2625500000    -0.0034900000  0.00    0.0000000    0.0000000    0.0000000
C       -2.0824800000     0.7891400000    -1.0430900000  0.00    0.0000000    0.0000000    0.0000000
H       -2.6435300000     0.5968200000    -1.9484500000  0.00    0.0000000    0.0000000    0.0000000
C       -2.6410600000    -1.5238600000    -0.2996000000  0.00    0.0000000    0.0000000    0.0000000
N       -3.1744400000    -2.5157700000    -0.5040400000  0.00    0.0000000    0.0000000    0.0000000
C       -2.0132800000     2.1818600000    -0.6447900000  0.00    0.0000000    0.0000000    0.0000000
N       -1.9719600000     3.2830100000    -0.3349900000  0.00    0.0000000    0.0000000    0.0000000
C       -1.7788000000     0.0452400000     1.4531500000  0.00    0.0000000    0.0000000    0.0000000
H       -1.2716900000     1.0012000000     1.5649100000  0.00    0.0000000    0.0000000    0.0000000
H       -2.7459900000     0.0888800000     1.9505800000  0.00    0.0000000    0.0000000    0.0000000
H       -1.1792300000    -0.7373400000     1.9144000000  0.00    0.0000000    0.0000000    0.0000000
20
E =    26.000000000000
C        2.5518600000    -0.5936900000    -0.3491800000  0.00    0.0000000    0.0000000    0.0000000
O        1.8521700000     0.5180400000    -0.0840500000  0.00    0.0000000    0.0000000    0.0000000
O        2.0449200000    -1.5750500000    -0.8316000000  0.00    0.0000000    0.0000000    0.0000000
C        3.9952000000    -0.4598500000     0.0290100000  0.00    0.0000000    0.0000000    0.0000000
H        4.4134300000     0.4351400000    -0.4283500000  0.00    0.0000000    0.0000000    0.0000000
H        4.0715700000    -0.3448400000     1.1107900000  0.00    0.0000000    0.0000000    0.0000000
H        4.5418700000    -1.3415600000    -0.2890000000  0.00    0.0000000    0.0000000    0.0000000
O       -0.9122000000     0.0258300000    -0.9008000000  0.00    0.0000000    0.0000000    0.0000000
H        0.9299200000     0.3755100000    -0.3596900000  0.00    0.0000000    0.0000000    0.0000000
C       -1.9765100000    -0.2619100000    -0.0075400000  0.00    0.0000000    0.0000000    0.0000000
C       -2.0919500000     0.7939700000    -1.0424000000  0.00    0.0000000    0.0000000    0.0000000
H       -2.6643700000     0.6088200000    -1.9423200000  0.00    0.0000000    0.0000000    0.0000000
C       -2.6620400000    -1.5161600000    -0.3006500000  0.00    0.0000000    0.0000000    0.0000000
N       -3.2081200000    -2.5018100000    -0.5026700000  0.00    0.0000000    0.0000000    0.0000000
C       -2.0106600000     2.1846500000    -0.6392400000  0.00    0.0000000    0.0000000    0.0000000
N       -1.9624300000     3.2841500000    -0.3247900000  0.00    0.0000000    0.0000000    0.0000000
C       -1.7665300000     0.0392900000     1.4481400000  0.00    0.0000000    0.0000000    0.0000000
H       -1.2556800000     0.9934800000     1.5580600000  0.00    0.0000000    0.0000000    0.0000000
H       -2.7273600000     0.0829800000     1.9580000000  0.00    0.0000000    0.0000000    0.0000000
H       -1.1630800000    -0.7469900000     1.8982700000  0.00    0.0000000    0.0000000    0.0000000
20
E =    27.000000000000
C        2.5512000000    -0.5994700000    -0.3451900000  0.00    0.0000000    0.0000000    0.0000000
O        1.8455100000     0.5152300000    -0.1094100000  0.00    0.0000000    0.0000000    0.0000000
O        2.0513100000    -1.5930300000    -0.8104900000  0.00    0.0000000    0.0000000    0.0000000
C        3.9908200000    -0.4521000000     0.0417600000  0.00    0.0000000    0.0000000    0.0000000
H        4.4095400000     0.4357500000    -0.4287200000  0.00    0.0000000    0.0000000    0.0000000
H        4.0574500000    -0.3168000000     1.1213400000  0.00    0.0000000    0.0000000    0.0000000
H        4.5435900000    -1.3369500000    -0.2549100000  0.00    0.0000000    0.0000000    0.0000000
O       -0.9232600000     0.0189500000    -0.9166700000  0.00    0.0000000    0.0000000    0.0000000
H        0.9258900000     0.3631600000    -0.3885700000  0.00    0.0000000    0.0000000    0.0000000
C       -1.9800900000    -0.2621500000    -0.0122700000  0.00    0.0000000    0.0000000    0.0000000
C       -2.0978200000     0.7980700000    -1.0424600000  0.00    0.0000000    0.0000000    0.0000000
H       -2.6821400000     0.6209400000    -1.9364000000  0.00    0.0000000    0.0000000    0.0000000
C       -2.6811400000    -1.5087900000    -0.3012500000  0.00    0.0000000    0.0000000    0.0000000
N       -3.2394800000    -2.4882000000    -0.4997800000  0.00    0.0000000    0.0000000    0.0000000
C       -1.9997800000     2.1867000000    -0.6356000000  0.00    0.0000000    0.0000000    0.0000000
N       -1.9386100000     3.2846700000    -0.3176300000  0.00    0.0000000    0.0000000    0.0000000
C       -1.7503100000     0.0320100000     1.4418600000  0.00    0.0000000    0.0000000    0.0000000
H       -1.2347200000     0.9839000000     1.5496200000  0.00    0.0000000    0.0000000    0.0000000
H       -2.7042100000     0.0765200000     1.9643300000  0.00    0.0000000    0.0000000    0.0000000
H       -1.1437400000    -0.7584300000     1.8804500000  0.00    0.0000000    0.0000000    0.0000000
20
E =    28.000000000000
C        2.5483300000    -0.6038400000    -0.3428000000  0.00    0.0000000    0.0000000    0.0000000
O        1.8368700000     0.5098300000    -0.1273400000  0.00    0.0000000    0.0000000    0.0000000
O        2.0561500000    -1.6030600000    -0.8012300000  0.00    0.0000000    0.0000000    0.0000000
C        3.9836200000    -0.4458300000     0.0558900000  0.00    0.0000000    0.0000000    0.0000000
H        4.4055000000     0.4295200000    -0.4365000000  0.00    0.0000000    0.0000000    0.0000000
H        4.0393200000    -0.2782800000     1.1329900000  0.00    0.0000000    0.0000000    0.0000000
H        4.5409700000    -1.3388100000    -0.2102600000  0.00    0.0000000    0.0000000    0.0000000
O       -0.9324500000     0.0120500000    -0.9315300000  0.00    0.0000000    0.0000000    0.0000000
H        0.9204100000     0.3519500000    -0.4132200000  0.00    0.0000000    0.0000000    0.0000000
C       -1.9821100000    -0.2627600000    -0.0169000000  0.00    0.0000000    0.0000000    0.0000000
C       -2.1013700000     0.8018000000    -1.0424600000  0.00    0.0000000    0.0000000    0.0000000
H       -2.6966200000     0.6327500000    -1.9306500000  0.00    0.0000000    0.0000000    0.0000000
C       -2.6970400000    -1.5022000000    -0.3023500000  0.00    0.0000000    0.0000000    0.0000000
N       -3.2665100000    -2.4756700000    -0.4980100000  0.00    0.0000000    0.0000000    0.0000000
C       -1.9860900000     2.1882800000    -0.6325800000  0.00    0.0000000    0.0000000    0.0000000
N       -1.9103700000     3.2848400000    -0.3124900000  0.00    0.0000000    0.0000000    0.0000000
C       -1.7348900000     0.0246300000     1.4354700000  0.00    0.0000000    0.0000000    0.0000000
H       -1.2136300000     0.9736300000     1.5414400000  0.00    0.0000000    0.0000000    0.0000000
H       -2.6827100000     0.0714800000     1.9683400000  0.00    0.0000000    0.0000000    0.0000000
H       -1.1273600000    -0.7703200000     1.8641700000  0.00    0.0000000    0.0000000    0.0000000
20
E =    29.000000000000
C        2.5434500000    -0.6079000000    -0.3325400000  0.00    0.0000000    0.0000000    0.0000000
O        1.8302800000     0.5175000000    -0.1639700000  0.00    0.0000000    0.0000000    0.0000000
O        2.0538100000    -1.6312700000    -0.7504000000  0.00    0.0000000    0.0000000    0.0000000
C        3.9774200000    -0.4354900000     0.0643600000  0.00    0.0000000    0.0000000    0.0000000
H        4.3972700000     0.4410800000    -0.4220400000  0.00    0.0000000    0.0000000    0.0000000
H        4.0293100000    -0.2741700000     1.1374800000  0.00    0.0000000    0.0000000    0.0000000
H        4.5383700000    -1.3216900000    -0.2013800000  0.00    0.0000000    0.0000000    0.0000000
O       -0.9389100000     0.0060100000    -0.9442000000  0.00    0.0000000    0.0000000    0.0000000
H        0.9137100000     0.3449800000    -0.4421900000  0.00    0.0000000    0.0000000    0.0000000
C       -1.9827400000    -0.2638000000    -0.0214500000  0.00    0.0000000    0.0000000    0.0000000
C       -2.1027700000     0.8049800000    -1.0425900000  0.00    0.0000000    0.0000000    0.0000000
H       -2.7068400000     0.6433400000    -1.9261800000  0.00    0.0000000    0.0000000    0.0000000
C       -2.7089400000    -1.4971000000    -0.3050000000  0.00    0.0000000    0.0000000    0.0000000
N       -3.2873600000    -2.4655700000    -0.4991600000  0.00    0.0000000    0.0000000    0.0000000
C       -1.9729100000     2.1892800000    -0.6295300000  0.00    0.0000000    0.0000000    0.0000000
N       -1.8851700000     3.2842600000    -0.3070300000  0.00    0.0000000    0.0000000    0.0000000
C       -1.7220700000     0.0173100000     1.4297600000  0.00    0.0000000    0.0000000    0.0000000
H       -1.1952800000     0.9633500000     1.5350000000  0.00    0.0000000    0.0000000    0.0000000
H       -2.6654300000     0.0670900000     1.9702800000  0.00    0.0000000    0.0000000    0.0000000
H       -1.1151900000    -0.7821900000     1.8507900000  0.00    0.0000000    0.0000000    0.0000000
20
E =    30.000000000000
C        2.5394200000    -0.6116700000    -0.3322300000  0.00    0.0000000    0.0000000    0.0000000
O        1.8234800000     0.5041500000    -0.1662500000  0.00    0.0000000    0.0000000    0.0000000
O        2.0531900000    -1.6235200000    -0.7585300000  0.00    0.0000000    0.0000000    0.0000000
C        3.9691700000    -0.4300300000     0.0761100000  0.00    0.0000000    0.0000000    0.0000000
H        4.3833500000     0.4428400000    -0.4273300000  0.00    0.0000000    0.0000000    0.0000000
H        4.0101700000    -0.2388000000     1.1507300000  0.00    0.0000000    0.0000000    0.0000000
H        4.5436200000    -1.3199900000    -0.1650400000  0.00    0.0000000    0.0000000    0.0000000
O       -0.9478000000    -0.0020900000    -0.9590900000  0.00    0.0000000    0.0000000    0.0000000
H        0.9117400000     0.3361300000    -0.4602200000  0.00    0.0000000    0.0000000    0.0000000
C       -1.9838000000    -0.2660400000    -0.0254900000  0.00    0.0000000    0.0000000    0.0000000
C       -2.1067500000     0.8060700000    -1.0427200000  0.00    0.0000000    0.0000000    0.0000000
H       -2.7222100000     0.6512400000    -1.9198900000  0.00    0.0000000    0.0000000    0.0000000
C       -2.7234000000    -1.4927300000    -0.3042400000  0.00    0.0000000    0.0000000    0.0000000
N       -3.3126500000    -2.4557000000    -0.4942900000  0.00    0.0000000    0.0000000    0.0000000
C       -1.9609900000     2.1883400000    -0.6279500000  0.00    0.0000000    0.0000000    0.0000000
N       -1.8601200000     3.2818100000    -0.3040600000  0.00    0.0000000    0.0000000    0.0000000
C       -1.7050100000     0.0094300000     1.4238000000  0.00    0.0000000    0.0000000    0.0000000
H       -1.1716200000     0.9522000000     1.5258000000  0.00    0.0000000    0.0000000    0.0000000
H       -2.6422100000     0.0630300000     1.9752600000  0.00    0.0000000    0.0000000    0.0000000
H       -1.0975800000    -0.7946500000     1.8356100000  0.00    0.0000000    0.0000000    0.0000000
20
E =    31.000000000000
C        2.5354100000    -0.6081200000    -0.3319200000  0.00    0.0000000    0.0000000    0.0000000
O        1.8099500000     0.5125200000    -0.1998800000  0.00    0.0000000    0.0000000    0.0000000
O        2.0627200000    -1.6456500000    -0.7351200000  0.00    0.0000000    0.0000000    0.0000000
C        3.9611300000    -0.4175300000     0.0859500000  0.00    0.0000000    0.0000000    0.0000000
H        4.3858300000     0.4394400000    -0.4349900000  0.00    0.0000000    0.0000000    0.0000000
H        3.9938500000    -0.2090000000     1.1559700000  0.00    0.0000000    0.0000000    0.0000000
H        4.5284800000    -1.3160200000    -0.1326200000  0.00    0.0000000    0.0000000    0.0000000
O       -0.9523800000    -0.0064200000    -0.9670500000  0.00    0.0000000    0.0000000    0.0000000
H        0.8973300000     0.3240700000    -0.4814900000  0.00    0.0000000    0.0000000    0.0000000
C       -1.9834300000    -0.2673700000    -0.0278700000  0.00    0.0000000    0.0000000    0.0000000
C       -2.1060300000     0.8094900000    -1.0402000000  0.00    0.0000000    0.0000000    0.0000000
H       -2.7272100000     0.6616300000    -1.9136600000  0.00    0.0000000    0.0000000    0.0000000
C       -2.7315100000    -1.4883400000    -0.3064200000  0.00    0.0000000    0.0000000    0.0000000
N       -3.3263000000    -2.4471400000    -0.4968300000  0.00    0.0000000    0.0000000    0.0000000
C       -1.9486600000     2.1893100000    -0.6222400000  0.00    0.0000000    0.0000000    0.0000000
N       -1.8379300000     3.2808700000    -0.2956100000  0.00    0.0000000    0.0000000    0.0000000
C       -1.6932400000     0.0004000000     1.4199100000  0.00    0.0000000    0.0000000    0.0000000
H       -1.1546900000     0.9400400000     1.5223200000  0.00    0.0000000    0.0000000    0.0000000
H       -2.6259100000     0.0563000000     1.9776900000  0.00    0.0000000    0.0000000    0.0000000
H       -1.0874000000    -0.8085000000     1.8240500000  0.00    0.0000000    0.0000000    0.0000000
20
E =    32.000000000000
C        2.5313900000    -0.6133900000    -0.3200600000  0.00    0.0000000    0.0000000    0.0000000
O        1.8102000000     0.5100900000    -0.2158200000  0.00    0.0000000    0.0000000    0.0000000
O        2.0553700000    -1.6516000000    -0.7045700000  0.00    0.0000000    0.0000000    0.0000000
C        3.9552500000    -0.4133400000     0.0988700000  0.00    0.0000000    0.0000000    0.0000000
H        4.3842100000     0.4256000000    -0.4468200000  0.00    0.0000000    0.0000000    0.0000000
H        3.9823100000    -0.1654700000     1.1602900000  0.00    0.0000000    0.0000000    0.0000000
H        4.5242700000    -1.3183300000    -0.0851500000  0.00    0.0000000    0.0000000    0.0000000
O       -0.9565700000    -0.0088000000    -0.9792900000  0.00    0.0000000    0.0000000    0.0000000
H        0.9000700000     0.3228600000    -0.5042700000  0.00    0.0000000    0.0000000    0.0000000
C       -1.9832500000    -0.2684900000    -0.0346600000  0.00    0.0000000    0.0000000    0.0000000
C       -2.1072300000     0.8122700000    -1.0426000000  0.00    0.0000000    0.0000000    0.0000000
H       -2.7347000000     0.6703200000    -1.9128600000  0.00    0.0000000    0.0000000    0.0000000
C       -2.7386100000    -1.4852100000    -0.3132800000  0.00    0.0000000    0.0000000    0.0000000
N       -3.3399300000    -2.4402900000    -0.5036400000  0.00    0.0000000    0.0000000    0.0000000
C       -1.9412600000     2.1898400000    -0.6205400000  0.00    0.0000000    0.0000000    0.0000000
N       -1.8234500000     3.2794700000    -0.2901600000  0.00    0.0000000    0.0000000    0.0000000
C       -1.6840100000    -0.0069400000     1.4126100000  0.00    0.0000000    0.0000000    0.0000000
H       -1.1400400000     0.9296000000     1.5152400000  0.00    0.0000000    0.0000000    0.0000000
H       -2.6136500000     0.0520300000     1.9755500000  0.00    0.0000000    0.0000000    0.0000000
H       -1.0803900000    -0.8202300000     1.8111500000  0.00    0.0000000    0.0000000    0.0000000
20
E =    33.000000000000
C        2.5244700000    -0.6137200000    -0.3068400000  0.00    0.0000000    0.0000000    0.0000000
O        1.8084600000     0.5170600000    -0.2423200000  0.00    0.0000000    0.0000000    0.0000000
O        2.0447800000    -1.6624600000    -0.6595400000  0.00    0.0000000    0.0000000    0.0000000
C        3.9474400000    -0.4071500000     0.1119100000  0.00    0.0000000    0.0000000    0.0000000
H        4.3826300000     0.4131800000    -0.4573700000  0.00    0.0000000    0.0000000    0.0000000
H        3.9708000000    -0.1272600000     1.1656600000  0.00    0.0000000    0.0000000    0.0000000
H        4.5132100000    -1.3201200000    -0.0418700000  0.00    0.0000000    0.0000000    0.0000000
O       -0.9611600000    -0.0098500000    -0.9932900000  0.00    0.0000000    0.0000000    0.0000000
H        0.8984700000     0.3247400000    -0.5276400000  0.00    0.0000000    0.0000000    0.0000000
C       -1.9814800000    -0.2703200000    -0.0419300000  0.00    0.0000000    0.0000000    0.0000000
C       -2.1097300000     0.8152300000    -1.0442600000  0.00    0.0000000    0.0000000    0.0000000
H       -2.7443200000     0.6790100000    -1.9103400000  0.00    0.0000000    0.0000000    0.0000000
C       -2.7432000000    -1.4831600000    -0.3202800000  0.00    0.0000000    0.0000000    0.0000000
N       -3.3494000000    -2.4352000000    -0.5104700000  0.00    0.0000000    0.0000000    0.0000000
C       -1.9359900000     2.1905000000    -0.6177500000  0.00    0.0000000    0.0000000    0.0000000
N       -1.8117100000     3.2783700000    -0.2838600000  0.00    0.0000000    0.0000000    0.0000000
C       -1.6700500000    -0.0163800000     1.4042300000  0.00    0.0000000    0.0000000    0.0000000
H       -1.1221100000     0.9178600000     1.5068900000  0.00    0.0000000    0.0000000    0.0000000
H       -2.5950700000     0.0432400000     1.9747800000  0.00    0.0000000    0.0000000    0.0000000
H       -1.0660300000    -0.8335700000     1.7943100000  0.00    0.0000000    0.0000000    0.0000000
20
E =    34.000000000000
C        2.5140400000    -0.6125500000    -0.2951900000  0.00    0.0000000    0.0000000    0.0000000
O        1.8028500000     0.5222100000    -0.2646700000  0.00    0.0000000    0.0000000    0.0000000
O        2.0312600000    -1.6680400000    -0.6214100000  0.00    0.0000000    0.0000000    0.0000000
C        3.9360000000    -0.4010800000     0.1245900000  0.00    0.0000000    0.0000000    0.0000000
H        4.3763500000     0.4046500000    -0.4601400000  0.00    0.0000000    0.0000000    0.0000000
H        3.9559200000    -0.0985600000     1.1714300000  0.00    0.0000000    0.0000000    0.0000000
H        4.4992800000    -1.3185200000    -0.0063100000  0.00    0.0000000    0.0000000    0.0000000
O       -0.9672500000    -0.0099200000    -1.0109400000  0.00    0.0000000    0.0000000    0.0000000
H        0.8933900000     0.3266000000    -0.5497600000  0.00    0.0000000    0.0000000    0.0000000
C       -1.9775600000    -0.2722200000    -0.0492100000  0.00    0.0000000    0.0000000    0.0000000
C       -2.1143600000     0.8183400000    -1.0450100000  0.00    0.0000000    0.0000000    0.0000000
H       -2.7590400000     0.6876500000    -1.9046000000  0.00    0.0000000    0.0000000    0.0000000
C       -2.7461800000    -1.4814100000    -0.3246200000  0.00    0.0000000    0.0000000    0.0000000
N       -3.3578300000    -2.4304800000    -0.5122800000  0.00    0.0000000    0.0000000    0.0000000
C       -1.9323500000     2.1912800000    -0.6144700000  0.00    0.0000000    0.0000000    0.0000000
N       -1.8014000000     3.2774300000    -0.2775200000  0.00    0.0000000    0.0000000    0.0000000
C       -1.6483000000    -0.0265000000     1.3946100000  0.00    0.0000000    0.0000000    0.0000000
H       -1.0973200000     0.9061200000     1.4957400000  0.00    0.0000000    0.0000000    0.0000000
H       -2.5663000000     0.0320300000     1.9767300000  0.00    0.0000000    0.0000000    0.0000000
H       -1.0412000000    -0.8470300000     1.7730200000  0.00    0.0000000    0.0000000    0.0000000
20
E =    35.000000000000
C        2.5028500000    -0.6107800000    -0.2849700000  0.00    0.0000000    0.0000000    0.0000000
O        1.7999800000     0.5298400000    -0.2883000000  0.00    0.0000000    0.0000000    0.0000000
O        2.0133000000    -1.6718600000    -0.5829500000  0.00    0.0000000    0.0000000    0.0000000
C        3.9250500000    -0.3977300000     0.1331600000  0.00    0.0000000    0.0000000    0.0000000
H        4.3730000000     0.3893400000    -0.4727000000  0.00    0.0000000    0.0000000    0.0000000
H        3.9436300000    -0.0662100000     1.1722800000  0.00    0.0000000    0.0000000    0.0000000
H        4.4824000000    -1.3231200000     0.0291700000  0.00    0.0000000    0.0000000    0.0000000
O       -0.9722000000    -0.0062000000    -1.0256800000  0.00    0.0000000    0.0000000    0.0000000
H        0.8898700000     0.3329100000    -0.5703900000  0.00    0.0000000    0.0000000    0.0000000
C       -1.9729000000    -0.2736500000    -0.0553800000  0.00    0.0000000    0.0000000    0.0000000
C       -2.1189000000     0.8230300000    -1.0431100000  0.00    0.0000000    0.0000000    0.0000000
H       -2.7720800000     0.6979500000    -1.8969900000  0.00    0.0000000    0.0000000    0.0000000
C       -2.7458200000    -1.4801800000    -0.3301400000  0.00    0.0000000    0.0000000    0.0000000
N       -3.3606000000    -2.4272400000    -0.5173600000  0.00    0.0000000    0.0000000    0.0000000
C       -1.9318200000     2.1932800000    -0.6065100000  0.00    0.0000000    0.0000000    0.0000000
N       -1.7969000000     3.2774600000    -0.2650100000  0.00    0.0000000    0.0000000    0.0000000
C       -1.6276900000    -0.0376100000     1.3862300000  0.00    0.0000000    0.0000000    0.0000000
H       -1.0749500000     0.8939700000     1.4872700000  0.00    0.0000000    0.0000000    0.0000000
H       -2.5390500000     0.0179200000     1.9788600000  0.00    0.0000000    0.0000000    0.0000000
H       -1.0171700000    -0.8611100000     1.7525200000  0.00    0.0000000    0.0000000    0.0000000
20
E =    36.000000000000
C        2.4887500000    -0.6074400000    -0.2765300000  0.00    0.0000000    0.0000000    0.0000000
O        1.7921500000     0.5360000000    -0.3065900000  0.00    0.0000000    0.0000000    0.0000000
O        1.9945000000    -1.6706300000    -0.5552500000  0.00    0.0000000    0.0000000    0.0000000
C        3.9102900000    -0.3945100000     0.1440700000  0.00    0.0000000    0.0000000    0.0000000
H        4.3615100000     0.3862400000    -0.4623200000  0.00    0.0000000    0.0000000    0.0000000
H        3.9269100000    -0.0588100000     1.1787100000  0.00    0.0000000    0.0000000    0.0000000
H        4.4658100000    -1.3190600000     0.0480100000  0.00    0.0000000    0.0000000    0.0000000
O       -0.9793200000    -0.0050700000    -1.0453400000  0.00    0.0000000    0.0000000    0.0000000
H        0.8826900000     0.3387600000    -0.5907600000  0.00    0.0000000    0.0000000    0.0000000
C       -1.9667400000    -0.2754400000    -0.0617600000  0.00    0.0000000    0.0000000    0.0000000
C       -2.1252100000     0.8260700000    -1.0421600000  0.00    0.0000000    0.0000000    0.0000000
H       -2.7909300000     0.7060400000    -1.8873800000  0.00    0.0000000    0.0000000    0.0000000
C       -2.7464100000    -1.4790100000    -0.3310000000  0.00    0.0000000    0.0000000    0.0000000
N       -3.3666200000    -2.4235700000    -0.5135900000  0.00    0.0000000    0.0000000    0.0000000
C       -1.9296800000     2.1940200000    -0.6018700000  0.00    0.0000000    0.0000000    0.0000000
N       -1.7878300000     3.2764800000    -0.2574400000  0.00    0.0000000    0.0000000    0.0000000
C       -1.5994700000    -0.0470500000     1.3759700000  0.00    0.0000000    0.0000000    0.0000000
H       -1.0434800000     0.8830300000     1.4734800000  0.00    0.0000000    0.0000000    0.0000000
H       -2.5019000000     0.0074500000     1.9826400000  0.00    0.0000000    0.0000000    0.0000000
H       -0.9850400000    -0.8734900000     1.7291200000  0.00    0.0000000    0.0000000    0.0000000
20
E =    37.000000000000
C        2.4786900000    -0.6048900000    -0.2710100000  0.00    0.0000000    0.0000000    0.0000000
O        1.7914200000     0.5434400000    -0.3269300000  0.00    0.0000000    0.0000000    0.0000000
O        1.9765400000    -1.6706600000    -0.5276800000  0.00    0.0000000    0.0000000    0.0000000
C        3.9006100000    -0.3933100000     0.1488000000  0.00    0.0000000    0.0000000    0.0000000
H        4.3641800000     0.3624900000    -0.4895300000  0.00    0.0000000    0.0000000    0.0000000
H        3.9149000000    -0.0150600000     1.1754700000  0.00    0.0000000    0.0000000    0.0000000
H        4.4467300000    -1.3325500000     0.0897400000  0.00    0.0000000    0.0000000    0.0000000
O       -0.9824400000    -0.0006900000    -1.0546300000  0.00    0.0000000    0.0000000    0.0000000
H        0.8806200000     0.3463800000    -0.6068400000  0.00    0.0000000    0.0000000    0.0000000
C       -1.9622100000    -0.2769400000    -0.0658300000  0.00    0.0000000    0.0000000    0.0000000
C       -2.1275500000     0.8304800000    -1.0381700000  0.00    0.0000000    0.0000000    0.0000000
H       -2.7989100000     0.7158500000    -1.8790000000  0.00    0.0000000    0.0000000    0.0000000
C       -2.7438300000    -1.4787600000    -0.3360400000  0.00    0.0000000    0.0000000    0.0000000
N       -3.3650000000    -2.4221700000    -0.5199900000  0.00    0.0000000    0.0000000    0.0000000
C       -1.9288200000     2.1956300000    -0.5910700000  0.00    0.0000000    0.0000000    0.0000000
N       -1.7848800000     3.2759100000    -0.2411400000  0.00    0.0000000    0.0000000    0.0000000
C       -1.5840600000    -0.0568300000     1.3696100000  0.00    0.0000000    0.0000000    0.0000000
H       -1.0260500000     0.8719700000     1.4674000000  0.00    0.0000000    0.0000000    0.0000000
H       -2.4812800000    -0.0043600000     1.9830200000  0.00    0.0000000    0.0000000    0.0000000
H       -0.9686600000    -0.8859300000     1.7138200000  0.00    0.0000000    0.0000000    0.0000000
20
E =    38.000000000000
C        2.4652500000    -0.6021200000    -0.2597500000  0.00    0.0000000    0.0000000    0.0000000
O        1.7873100000     0.5524600000    -0.3546800000  0.00    0.0000000    0.0000000    0.0000000
O        1.9548000000    -1.6740000000    -0.4832000000  0.00    0.0000000    0.0000000    0.0000000
C        3.8880900000    -0.3896500000     0.1567700000  0.00    0.0000000    0.0000000    0.0000000
H        4.3501800000     0.3638500000    -0.4723200000  0.00    0.0000000    0.0000000    0.0000000
H        3.9059100000    -0.0211700000     1.1780700000  0.00    0.0000000    0.0000000    0.0000000
H        4.4321500000    -1.3217500000     0.0945800000  0.00    0.0000000    0.0000000    0.0000000
O       -0.9879400000    -0.0002600000    -1.0707800000  0.00    0.0000000    0.0000000    0.0000000
H        0.8759700000     0.3533800000    -0.6317100000  0.00    0.0000000    0.0000000    0.0000000
C       -1.9567100000    -0.2786700000    -0.0710600000  0.00    0.0000000    0.0000000    0.0000000
C       -2.1320300000     0.8325800000    -1.0373800000  0.00    0.0000000    0.0000000    0.0000000
H       -2.8138600000     0.7223500000    -1.8708900000  0.00    0.0000000    0.0000000    0.0000000
C       -2.7431900000    -1.4784900000    -0.3367500000  0.00    0.0000000    0.0000000    0.0000000
N       -3.3680500000    -2.4203600000    -0.5170200000  0.00    0.0000000    0.0000000    0.0000000
C       -1.9255100000     2.1957000000    -0.5872200000  0.00    0.0000000    0.0000000    0.0000000
N       -1.7751400000     3.2743100000    -0.2344000000  0.00    0.0000000    0.0000000    0.0000000
C       -1.5614500000    -0.0641200000     1.3611600000  0.00    0.0000000    0.0000000    0.0000000
H       -0.9992300000     0.8625800000     1.4556000000  0.00    0.0000000    0.0000000    0.0000000
H       -2.4518300000    -0.0103400000     1.9850700000  0.00    0.0000000    0.0000000    0.0000000
H       -0.9447300000    -0.8962800000     1.6959100000  0.00    0.0000000    0.0000000    0.0000000
20
E =    39.000000000000
C        2.4521300000    -0.5980600000    -0.2558800000  0.00    0.0000000    0.0000000    0.0000000
O        1.7738500000     0.5462500000    -0.3422700000  0.00    0.0000000    0.0000000    0.0000000
O        1.9444800000    -1.6570700000    -0.4972000000  0.00    0.0000000    0.0000000    0.0000000
C        3.8729000000    -0.3891100000     0.1690100000  0.00    0.0000000    0.0000000    0.0000000
H        4.3435900000     0.3505100000    -0.4796100000  0.00    0.0000000    0.0000000    0.0000000
H        3.8865200000     0.0070900000     1.1868400000  0.00    0.0000000    0.0000000    0.0000000
H        4.4136400000    -1.3302900000     0.1294700000  0.00    0.0000000    0.0000000    0.0000000
O       -0.9938700000    -0.0003200000    -1.0880000000  0.00    0.0000000    0.0000000    0.0000000
H        0.8672000000     0.3537400000    -0.6388100000  0.00    0.0000000    0.0000000    0.0000000
C       -1.9504500000    -0.2800600000    -0.0764200000  0.00    0.0000000    0.0000000    0.0000000
C       -2.1366100000     0.8340400000    -1.0375600000  0.00    0.0000000    0.0000000    0.0000000
H       -2.8294500000     0.7270600000    -1.8626400000  0.00    0.0000000    0.0000000    0.0000000
C       -2.7422000000    -1.4780300000    -0.3352800000  0.00    0.0000000    0.0000000    0.0000000
N       -3.3710700000    -2.4184200000    -0.5097900000  0.00    0.0000000    0.0000000    0.0000000
C       -1.9217100000     2.1955700000    -0.5864200000  0.00    0.0000000    0.0000000    0.0000000
N       -1.7644400000     3.2728200000    -0.2324000000  0.00    0.0000000    0.0000000    0.0000000
C       -1.5366400000    -0.0701800000     1.3516800000  0.00    0.0000000    0.0000000    0.0000000
H       -0.9716300000     0.8551900000     1.4420100000  0.00    0.0000000    0.0000000    0.0000000
H       -2.4193200000    -0.0163700000     1.9869600000  0.00    0.0000000    0.0000000    0.0000000
H       -0.9169300000    -0.9043900000     1.6763000000  0.00    0.0000000    0.0000000    0.0000000
20
E =    40.000000000000
C        2.4419300000    -0.5943400000    -0.2536200000  0.00    0.0000000    0.0000000    0.0000000
O        1.7744800000     0.5645200000    -0.3780900000  0.00    0.0000000    0.0000000    0.0000000
O        1.9217700000    -1.6697800000    -0.4518900000  0.00    0.0000000    0.0000000    0.0000000
C        3.8624400000    -0.3855600000     0.1722100000  0.00    0.0000000    0.0000000    0.0000000
H        4.3432300000     0.3398000000    -0.4821300000  0.00    0.0000000    0.0000000    0.0000000
H        3.8683000000     0.0239600000     1.1831100000  0.00    0.0000000    0.0000000    0.0000000
H        4.3962200000    -1.3314200000     0.1537600000  0.00    0.0000000    0.0000000    0.0000000
O       -0.9967400000     0.0023400000    -1.0976000000  0.00    0.0000000    0.0000000    0.0000000
H        0.8609600000     0.3591800000    -0.6433500000  0.00    0.0000000    0.0000000    0.0000000
C       -1.9452200000    -0.2812400000    -0.0807700000  0.00    0.0000000    0.0000000    0.0000000
C       -2.1377600000     0.8371500000    -1.0353400000  0.00    0.0000000    0.0000000    0.0000000
H       -2.8363300000     0.7339600000    -1.8551000000  0.00    0.0000000    0.0000000    0.0000000
C       -2.7391100000    -1.4778100000    -0.3380500000  0.00    0.0000000    0.0000000    0.0000000
N       -3.3695200000    -2.4171300000    -0.5114200000  0.00    0.0000000    0.0000000    0.0000000
C       -1.9182600000     2.1966600000    -0.5808300000  0.00    0.0000000    0.0000000    0.0000000
N       -1.7573100000     3.2722200000    -0.2238300000  0.00    0.0000000    0.0000000    0.0000000
C       -1.5199600000    -0.0780400000     1.3439600000  0.00    0.0000000    0.0000000    0.0000000
H       -0.9558400000     0.8477500000     1.4339000000  0.00    0.0000000    0.0000000    0.0000000
H       -2.3968700000    -0.0291500000     1.9864700000  0.00    0.0000000    0.0000000    0.0000000
H       -0.8964200000    -0.9130600000     1.6585900000  0.00    0.0000000    0.0000000    0.0000000
20
E =    41.000000000000
C        2.4254200000    -0.5951300000    -0.2385800000  0.00    0.0000000    0.0000000    0.0000000
O        1.7627500000     0.5599200000    -0.3837100000  0.00    0.0000000    0.0000000    0.0000000
O        1.9066300000    -1.6609800000    -0.4380400000  0.00    0.0000000    0.0000000    0.0000000
C        3.8458600000    -0.3847200000     0.1863800000  0.00    0.0000000    0.0000000    0.0000000
H        4.3279300000     0.3282400000    -0.4803800000  0.00    0.0000000    0.0000000    0.0000000
H        3.8594100000     0.0407100000     1.1890200000  0.00    0.0000000    0.0000000    0.0000000
H        4.3746700000    -1.3288900000     0.1774200000  0.00    0.0000000    0.0000000    0.0000000
O       -1.0001600000     0.0032100000    -1.1121800000  0.00    0.0000000    0.0000000    0.0000000
H        0.8556800000     0.3689200000    -0.6792300000  0.00    0.0000000    0.0000000    0.0000000
C       -1.9379400000    -0.2824500000    -0.0851500000  0.00    0.0000000    0.0000000    0.0000000
C       -2.1398600000     0.8391100000    -1.0343700000  0.00    0.0000000    0.0000000    0.0000000
H       -2.8477400000     0.7394900000    -1.8470200000  0.00    0.0000000    0.0000000    0.0000000
C       -2.7352700000    -1.4778400000    -0.3376800000  0.00    0.0000000    0.0000000    0.0000000
N       -3.3681100000    -2.4163400000    -0.5069800000  0.00    0.0000000    0.0000000    0.0000000
C       -1.9127300000     2.1970200000    -0.5783800000  0.00    0.0000000    0.0000000    0.0000000
N       -1.7449100000     3.2712600000    -0.2201400000  0.00    0.0000000    0.0000000    0.0000000
C       -1.4980300000    -0.0843100000     1.3360500000  0.00    0.0000000    0.0000000    0.0000000
H       -0.9364800000     0.8431700000     1.4248100000  0.00    0.0000000    0.0000000    0.0000000
H       -2.3685800000    -0.0416700000     1.9880400000  0.00    0.0000000    0.0000000    0.0000000
H       -0.8685300000    -0.9187300000     1.6401600000  0.00    0.0000000    0.0000000    0.0000000
20
E =    42.000000000000
C        2.4182200000    -0.5904200000    -0.2304900000  0.00    0.0000000    0.0000000    0.0000000
O        1.7735000000     0.5676500000    -0.4265200000  0.00    0.0000000    0.0000000    0.0000000
O        1.8798200000    -1.6613300000    -0.3708200000  0.00    0.0000000    0.0000000    0.0000000
C        3.8412500000    -0.3826600000     0.1875700000  0.00    0.0000000    0.0000000    0.0000000
H        4.3293100000     0.3167800000    -0.4882300000  0.00    0.0000000    0.0000000    0.0000000
H        3.8531600000     0.0577600000     1.1846200000  0.00    0.0000000    0.0000000    0.0000000
H        4.3645900000    -1.3323900000     0.1993900000  0.00    0.0000000    0.0000000    0.0000000
O       -1.0003600000     0.0062200000    -1.1175900000  0.00    0.0000000    0.0000000    0.0000000
H        0.8588400000     0.3693800000    -0.6946800000  0.00    0.0000000    0.0000000    0.0000000
C       -1.9349300000    -0.2831800000    -0.0891700000  0.00    0.0000000    0.0000000    0.0000000
C       -2.1397800000     0.8416300000    -1.0338500000  0.00    0.0000000    0.0000000    0.0000000
H       -2.8501200000     0.7446700000    -1.8445000000  0.00    0.0000000    0.0000000    0.0000000
C       -2.7325300000    -1.4779400000    -0.3441400000  0.00    0.0000000    0.0000000    0.0000000
N       -3.3653100000    -2.4160500000    -0.5158500000  0.00    0.0000000    0.0000000    0.0000000
C       -1.9108300000     2.1979500000    -0.5742700000  0.00    0.0000000    0.0000000    0.0000000
N       -1.7412200000     3.2707500000    -0.2128300000  0.00    0.0000000    0.0000000    0.0000000
C       -1.4916000000    -0.0901600000     1.3316400000  0.00    0.0000000    0.0000000    0.0000000
H       -0.9314000000     0.8379700000     1.4234400000  0.00    0.0000000    0.0000000    0.0000000
H       -2.3606400000    -0.0519600000     1.9857500000  0.00    0.0000000    0.0000000    0.0000000
H       -0.8599800000    -0.9246900000     1.6305100000  0.00    0.0000000    0.0000000    0.0000000
20
E =    43.000000000000
C        2.4037900000    -0.5864400000    -0.2155800000  0.00    0.0000000    0.0000000    0.0000000
O        1.7720900000     0.5723800000    -0.4450300000  0.00    0.0000000    0.0000000    0.0000000
O        1.8546600000    -1.6537100000    -0.3306100000  0.00    0.0000000    0.0000000    0.0000000
C        3.8287000000    -0.3830900000     0.1982800000  0.00    0.0000000    0.0000000    0.0000000
H        4.3256700000     0.2878600000    -0.5012800000  0.00    0.0000000    0.0000000    0.0000000
H        3.8461200000     0.0907100000     1.1807200000  0.00    0.0000000    0.0000000    0.0000000
H        4.3403500000    -1.3391900000     0.2410900000  0.00    0.0000000    0.0000000    0.0000000
O       -1.0008600000     0.0089200000    -1.1289400000  0.00    0.0000000    0.0000000    0.0000000
H        0.8581000000     0.3773600000    -0.7150100000  0.00    0.0000000    0.0000000    0.0000000
C       -1.9282500000    -0.2842800000    -0.0950500000  0.00    0.0000000    0.0000000    0.0000000
C       -2.1401400000     0.8435500000    -1.0347500000  0.00    0.0000000    0.0000000    0.0000000
H       -2.8560400000     0.7489100000    -1.8408200000  0.00    0.0000000    0.0000000    0.0000000
C       -2.7269500000    -1.4786000000    -0.3487800000  0.00    0.0000000    0.0000000    0.0000000
N       -3.3606300000    -2.4162800000    -0.5195300000  0.00    0.0000000    0.0000000    0.0000000
C       -1.9079500000     2.1984800000    -0.5726900000  0.00    0.0000000    0.0000000    0.0000000
N       -1.7352500000     3.2700800000    -0.2091100000  0.00    0.0000000    0.0000000    0.0000000
C       -1.4757400000    -0.0961700000     1.3235800000  0.00    0.0000000    0.0000000    0.0000000
H       -0.9182500000     0.8335300000     1.4159500000  0.00    0.0000000    0.0000000    0.0000000
H       -2.3405500000    -0.0641400000     1.9837700000  0.00    0.0000000    0.0000000    0.0000000
H       -0.8388500000    -0.9298700000     1.6137900000  0.00    0.0000000    0.0000000    0.0000000
20
E =    44.000000000000
C        2.3881200000    -0.5819200000    -0.1988700000  0.00    0.0000000    0.0000000    0.0000000
O        1.7748000000     0.5782400000    -0.4732400000  0.00    0.0000000    0.0000000    0.0000000
O        1.8204800000    -1.6462300000    -0.2675900000  0.00    0.0000000    0.0000000    0.0000000
C        3.8166200000    -0.3845400000     0.2058700000  0.00    0.0000000    0.0000000    0.0000000
H        4.3177500000     0.2717400000    -0.5021800000  0.00    0.0000000    0.0000000    0.0000000
H        3.8401700000     0.1016500000     1.1808600000  0.00    0.0000000    0.0000000    0.0000000
H        4.3198800000    -1.3430000000     0.2624000000  0.00    0.0000000    0.0000000    0.0000000
O       -1.0001800000     0.0120100000    -1.1403900000  0.00    0.0000000    0.0000000    0.0000000
H        0.8557900000     0.3853900000    -0.7306100000  0.00    0.0000000    0.0000000    0.0000000
C       -1.9208700000    -0.2849100000    -0.1015400000  0.00    0.0000000    0.0000000    0.0000000
C       -2.1398500000     0.8451400000    -1.0370300000  0.00    0.0000000    0.0000000    0.0000000
H       -2.8606100000     0.7516700000    -1.8389000000  0.00    0.0000000    0.0000000    0.0000000
C       -2.7199100000    -1.4793900000    -0.3535500000  0.00    0.0000000    0.0000000    0.0000000
N       -3.3539600000    -2.4170700000    -0.5229000000  0.00    0.0000000    0.0000000    0.0000000
C       -1.9057800000     2.1991800000    -0.5733700000  0.00    0.0000000    0.0000000    0.0000000
N       -1.7312000000     3.2700200000    -0.2085000000  0.00    0.0000000    0.0000000    0.0000000
C       -1.4593900000    -0.1007300000     1.3147300000  0.00    0.0000000    0.0000000    0.0000000
H       -0.9053000000     0.8310000000     1.4073400000  0.00    0.0000000    0.0000000    0.0000000
H       -2.3197500000    -0.0752200000     1.9810200000  0.00    0.0000000    0.0000000    0.0000000
H       -0.8168200000    -0.9330300000     1.5964700000  0.00    0.0000000    0.0000000    0.0000000
20
E =    45.000000000000
C        2.3713700000    -0.5765200000    -0.1903000000  0.00    0.0000000    0.0000000    0.0000000
O        1.7636700000     0.5811800000    -0.4656500000  0.00    0.0000000    0.0000000    0.0000000
O        1.8011400000    -1.6317500000    -0.2684200000  0.00    0.0000000    0.0000000    0.0000000
C        3.7997000000    -0.3875800000     0.2181200000  0.00    0.0000000    0.0000000    0.0000000
H        4.3122700000     0.2396800000    -0.5119300000  0.00    0.0000000    0.0000000    0.0000000
H        3.8275500000     0.1310600000     1.1783500000  0.00    0.0000000    0.0000000    0.0000000
H        4.2899400000    -1.3528000000     0.3047000000  0.00    0.0000000    0.0000000    0.0000000
O       -1.0011200000     0.0150300000    -1.1533600000  0.00    0.0000000    0.0000000    0.0000000
H        0.8491400000     0.3946300000    -0.7393400000  0.00    0.0000000    0.0000000    0.0000000
C       -1.9119100000    -0.2856300000    -0.1066300000  0.00    0.0000000    0.0000000    0.0000000
C       -2.1410800000     0.8463900000    -1.0374900000  0.00    0.0000000    0.0000000    0.0000000
H       -2.8691000000     0.7537200000    -1.8330000000  0.00    0.0000000    0.0000000    0.0000000
C       -2.7116900000    -1.4805100000    -0.3544300000  0.00    0.0000000    0.0000000    0.0000000
N       -3.3462100000    -2.4184800000    -0.5204700000  0.00    0.0000000    0.0000000    0.0000000
C       -1.9038100000     2.1997100000    -0.5733900000  0.00    0.0000000    0.0000000    0.0000000
N       -1.7261000000     3.2699700000    -0.2082900000  0.00    0.0000000    0.0000000    0.0000000
C       -1.4373900000    -0.1050400000     1.3059300000  0.00    0.0000000    0.0000000    0.0000000
H       -0.8870300000     0.8290300000     1.3973500000  0.00    0.0000000    0.0000000    0.0000000
H       -2.2914600000    -0.0866400000     1.9806800000  0.00    0.0000000    0.0000000    0.0000000
H       -0.7878800000    -0.9354600000     1.5775800000  0.00    0.0000000    0.0000000    0.0000000
20
E =    46.000000000000
C        2.3580300000    -0.5708200000    -0.1832900000  0.00    0.0000000    0.0000000    0.0000000
O        1.7710300000     0.5932700000    -0.5007100000  0.00    0.0000000    0.0000000    0.0000000
O        1.7651100000    -1.6251900000    -0.2126500000  0.00    0.0000000    0.0000000    0.0000000
C        3.7887100000    -0.3899800000     0.2210900000  0.00    0.0000000    0.0000000    0.0000000
H        4.3081200000     0.2252700000    -0.5090800000  0.00    0.0000000    0.0000000    0.0000000
H        3.8170400000     0.1351100000     1.1749100000  0.00    0.0000000    0.0000000    0.0000000
H        4.2705500000    -1.3558100000     0.3208300000  0.00    0.0000000    0.0000000    0.0000000
O       -1.0009100000     0.0195000000    -1.1621100000  0.00    0.0000000    0.0000000    0.0000000
H        0.8476900000     0.4085500000    -0.7502800000  0.00    0.0000000    0.0000000    0.0000000
C       -1.9046400000    -0.2868400000    -0.1111400000  0.00    0.0000000    0.0000000    0.0000000
C       -2.1419300000     0.8479800000    -1.0365500000  0.00    0.0000000    0.0000000    0.0000000
H       -2.8745200000     0.7562500000    -1.8278400000  0.00    0.0000000    0.0000000    0.0000000
C       -2.7037900000    -1.4822900000    -0.3581900000  0.00    0.0000000    0.0000000    0.0000000
N       -3.3380300000    -2.4205700000    -0.5234500000  0.00    0.0000000    0.0000000    0.0000000
C       -1.9041800000     2.2003100000    -0.5699700000  0.00    0.0000000    0.0000000    0.0000000
N       -1.7254300000     3.2697400000    -0.2029900000  0.00    0.0000000    0.0000000    0.0000000
C       -1.4213000000    -0.1107900000     1.2988600000  0.00    0.0000000    0.0000000    0.0000000
H       -0.8739200000     0.8249700000     1.3910300000  0.00    0.0000000    0.0000000    0.0000000
H       -2.2706000000    -0.0986300000     1.9795000000  0.00    0.0000000    0.0000000    0.0000000
H       -0.7670400000    -0.9400300000     1.5620300000  0.00    0.0000000    0.0000000    0.0000000
20
E =    47.000000000000
C        2.3378900000    -0.5642700000    -0.1677900000  0.00    0.0000000    0.0000000    0.0000000
O        1.7617000000     0.5961100000    -0.5012600000  0.00    0.0000000    0.0000000    0.0000000
O        1.7397200000    -1.6080000000    -0.1953800000  0.00    0.0000000    0.0000000    0.0000000
C        3.7711500000    -0.3935500000     0.2323500000  0.00    0.0000000    0.0000000    0.0000000
H        4.2965300000     0.2008200000    -0.5139700000  0.00    0.0000000    0.0000000    0.0000000
H        3.8122400000     0.1501800000     1.1765400000  0.00    0.0000000    0.0000000    0.0000000
H        4.2403400000    -1.3642300000     0.3457000000  0.00    0.0000000    0.0000000    0.0000000
O       -1.0013300000     0.0246700000    -1.1750300000  0.00    0.0000000    0.0000000    0.0000000
H        0.8439500000     0.4205900000    -0.7705100000  0.00    0.0000000    0.0000000    0.0000000
C       -1.8940100000    -0.2877300000    -0.1163000000  0.00    0.0000000    0.0000000    0.0000000
C       -2.1436300000     0.8494000000    -1.0359400000  0.00    0.0000000    0.0000000    0.0000000
H       -2.8834000000     0.7578300000    -1.8206500000  0.00    0.0000000    0.0000000    0.0000000
C       -2.6928300000    -1.4841900000    -0.3598700000  0.00    0.0000000    0.0000000    0.0000000
N       -3.3272500000    -2.4228700000    -0.5223000000  0.00    0.0000000    0.0000000    0.0000000
C       -1.9047900000     2.2010200000    -0.5679400000  0.00    0.0000000    0.0000000    0.0000000
N       -1.7245800000     3.2699100000    -0.2001200000  0.00    0.0000000    0.0000000    0.0000000
C       -1.3982600000    -0.1154300000     1.2899400000  0.00    0.0000000    0.0000000    0.0000000
H       -0.8545400000     0.8225600000     1.3812700000  0.00    0.0000000    0.0000000    0.0000000
H       -2.2415600000    -0.1101400000     1.9783000000  0.00    0.0000000    0.0000000    0.0000000
H       -0.7373300000    -0.9426800000     1.5429700000  0.00    0.0000000    0.0000000    0.0000000
20
E =    48.000000000000
C        2.3246600000    -0.5574600000    -0.1614100000  0.00    0.0000000    0.0000000    0.0000000
O        1.7684800000     0.6052000000    -0.5282800000  0.00    0.0000000    0.0000000    0.0000000
O        1.7031500000    -1.5956600000    -0.1455300000  0.00    0.0000000    0.0000000    0.0000000
C        3.7602700000    -0.3973600000     0.2344100000  0.00    0.0000000    0.0000000    0.0000000
H        4.2931100000     0.1791700000    -0.5194300000  0.00    0.0000000    0.0000000    0.0000000
H        3.8031400000     0.1616800000     1.1700500000  0.00    0.0000000    0.0000000    0.0000000
H        4.2185100000    -1.3723900000     0.3694700000  0.00    0.0000000    0.0000000    0.0000000
O       -1.0014000000     0.0320400000    -1.1842800000  0.00    0.0000000    0.0000000    0.0000000
H        0.8421100000     0.4318600000    -0.7755800000  0.00    0.0000000    0.0000000    0.0000000
C       -1.8858600000    -0.2884600000    -0.1214300000  0.00    0.0000000    0.0000000    0.0000000
C       -2.1457800000     0.8518200000    -1.0342700000  0.00    0.0000000    0.0000000    0.0000000
H       -2.8901900000     0.7606600000    -1.8144500000  0.00    0.0000000    0.0000000    0.0000000
C       -2.6823500000    -1.4864400000    -0.3650600000  0.00    0.0000000    0.0000000    0.0000000
N       -3.3154500000    -2.4260200000    -0.5273300000  0.00    0.0000000    0.0000000    0.0000000
C       -1.9086000000     2.2023800000    -0.5625100000  0.00    0.0000000    0.0000000    0.0000000
N       -1.7285400000     3.2704200000    -0.1921200000  0.00    0.0000000    0.0000000    0.0000000
C       -1.3810400000    -0.1210700000     1.2820300000  0.00    0.0000000    0.0000000    0.0000000
H       -0.8410200000     0.8190400000     1.3742600000  0.00    0.0000000    0.0000000    0.0000000
H       -2.2192300000    -0.1230000000     1.9764600000  0.00    0.0000000    0.0000000    0.0000000
H       -0.7139700000    -0.9463800000     1.5250100000  0.00    0.0000000    0.0000000    0.0000000
20
E =    49.000000000000
C        2.3054300000    -0.5525500000    -0.1477200000  0.00    0.0000000    0.0000000    0.0000000
O        1.7610300000     0.6069200000    -0.5365700000  0.00    0.0000000    0.0000000    0.0000000
O        1.6798300000    -1.5796700000    -0.1279400000  0.00    0.0000000    0.0000000    0.0000000
C        3.7423000000    -0.4026500000     0.2470700000  0.00    0.0000000    0.0000000    0.0000000
H        4.2787800000     0.1592900000    -0.5136400000  0.00    0.0000000    0.0000000    0.0000000
H        3.7954900000     0.1641400000     1.1752100000  0.00    0.0000000    0.0000000    0.0000000
H        4.1912000000    -1.3777300000     0.3870800000  0.00    0.0000000    0.0000000    0.0000000
O       -1.0034700000     0.0405800000    -1.1981400000  0.00    0.0000000    0.0000000    0.0000000
H        0.8383100000     0.4430800000    -0.7973800000  0.00    0.0000000    0.0000000    0.0000000
C       -1.8749000000    -0.2882400000    -0.1265900000  0.00    0.0000000    0.0000000    0.0000000
C       -2.1504000000     0.8542500000    -1.0325800000  0.00    0.0000000    0.0000000    0.0000000
H       -2.9028500000     0.7622700000    -1.8052500000  0.00    0.0000000    0.0000000    0.0000000
C       -2.6688000000    -1.4888100000    -0.3663500000  0.00    0.0000000    0.0000000    0.0000000
N       -3.3000300000    -2.4302300000    -0.5254300000  0.00    0.0000000    0.0000000    0.0000000
C       -1.9141000000     2.2042800000    -0.5589300000  0.00    0.0000000    0.0000000    0.0000000
N       -1.7340400000     3.2719400000    -0.1875100000  0.00    0.0000000    0.0000000    0.0000000
C       -1.3558400000    -0.1243500000     1.2723600000  0.00    0.0000000    0.0000000    0.0000000
H       -0.8197900000     0.8182200000     1.3629600000  0.00    0.0000000    0.0000000    0.0000000
H       -2.1868900000    -0.1336900000     1.9756600000  0.00    0.0000000    0.0000000    0.0000000
H       -0.6812500000    -0.9470600000     1.5037000000  0.00    0.0000000    0.0000000    0.0000000
20
E =    50.000000000000
C        2.2941300000    -0.5460600000    -0.1435600000  0.00    0.0000000    0.0000000    0.0000000
O        1.7674200000     0.6126700000    -0.5581800000  0.00    0.0000000    0.0000000    0.0000000
O        1.6455800000    -1.5666600000    -0.0840800000  0.00    0.0000000    0.0000000    0.0000000
C        3.7329600000    -0.4063500000     0.2482600000  0.00    0.0000000    0.0000000    0.0000000
H        4.2811400000     0.1337300000    -0.5240300000  0.00    0.0000000    0.0000000    0.0000000
H        3.7876100000     0.1816100000     1.1672200000  0.00    0.0000000    0.0000000    0.0000000
H        4.1674700000    -1.3892400000     0.4157600000  0.00    0.0000000    0.0000000    0.0000000
O       -1.0042800000     0.0503900000    -1.2072300000  0.00    0.0000000    0.0000000    0.0000000
H        0.8390700000     0.4532200000    -0.8055800000  0.00    0.0000000    0.0000000    0.0000000
C       -1.8662600000    -0.2888100000    -0.1318800000  0.00    0.0000000    0.0000000    0.0000000
C       -2.1540500000     0.8570500000    -1.0294500000  0.00    0.0000000    0.0000000    0.0000000
H       -2.9112600000     0.7651200000    -1.7971000000  0.00    0.0000000    0.0000000    0.0000000
C       -2.6560100000    -1.4918600000    -0.3726000000  0.00    0.0000000    0.0000000    0.0000000
N       -3.2844300000    -2.4350000000    -0.5324300000  0.00    0.0000000    0.0000000    0.0000000
C       -1.9221100000     2.2058400000    -0.5500500000  0.00    0.0000000    0.0000000    0.0000000
N       -1.7449000000     3.2725800000    -0.1745500000  0.00    0.0000000    0.0000000    0.0000000
C       -1.3392200000    -0.1290800000     1.2641100000  0.00    0.0000000    0.0000000    0.0000000
H       -0.8038800000     0.8137900000     1.3551400000  0.00    0.0000000    0.0000000    0.0000000
H       -2.1658300000    -0.1416200000     1.9715700000  0.00    0.0000000    0.0000000    0.0000000
H       -0.6631700000    -0.9513100000     1.4886800000  0.00    0.0000000    0.0000000    0.0000000
20
E =    51.000000000000
C        2.2759900000    -0.5424800000    -0.1316100000  0.00    0.0000000    0.0000000    0.0000000
O        1.7648400000     0.6145700000    -0.5757500000  0.00    0.0000000    0.0000000    0.0000000
O        1.6230000000    -1.5507800000    -0.0675000000  0.00    0.0000000    0.0000000    0.0000000
C        3.7156400000    -0.4134200000     0.2606800000  0.00    0.0000000    0.0000000    0.0000000
H        4.2648400000     0.1139800000    -0.5142500000  0.00    0.0000000    0.0000000    0.0000000
H        3.7791800000     0.1797100000     1.1713800000  0.00    0.0000000    0.0000000    0.0000000
H        4.1428800000    -1.3926000000     0.4317600000  0.00    0.0000000    0.0000000    0.0000000
O       -1.0058700000     0.0605700000    -1.2193500000  0.00    0.0000000    0.0000000    0.0000000
H        0.8368500000     0.4633400000    -0.8275600000  0.00    0.0000000    0.0000000    0.0000000
C       -1.8552200000    -0.2882900000    -0.1365300000  0.00    0.0000000    0.0000000    0.0000000
C       -2.1590900000     0.8592800000    -1.0267400000  0.00    0.0000000    0.0000000    0.0000000
H       -2.9233900000     0.7657600000    -1.7874000000  0.00    0.0000000    0.0000000    0.0000000
C       -2.6402700000    -1.4950400000    -0.3743600000  0.00    0.0000000    0.0000000    0.0000000
N       -3.2651000000    -2.4409800000    -0.5321100000  0.00    0.0000000    0.0000000    0.0000000
C       -1.9312400000     2.2073800000    -0.5435900000  0.00    0.0000000    0.0000000    0.0000000
N       -1.7574100000     3.2736700000    -0.1652800000  0.00    0.0000000    0.0000000    0.0000000
C       -1.3153800000    -0.1305100000     1.2551000000  0.00    0.0000000    0.0000000    0.0000000
H       -0.7810800000     0.8135000000     1.3421500000  0.00    0.0000000    0.0000000    0.0000000
H       -2.1356400000    -0.1462200000     1.9707700000  0.00    0.0000000    0.0000000    0.0000000
H       -0.6335400000    -0.9514100000     1.4701800000  0.00    0.0000000    0.0000000    0.0000000
20
E =    52.000000000000
C        2.2655000000    -0.5349000000    -0.1293600000  0.00    0.0000000    0.0000000    0.0000000
O        1.7736200000     0.6147200000    -0.6069700000  0.00    0.0000000    0.0000000    0.0000000
O        1.5906800000    -1.5301700000    -0.0248000000  0.00    0.0000000    0.0000000    0.0000000
C        3.7059800000    -0.4170400000     0.2631300000  0.00    0.0000000    0.0000000    0.0000000
H        4.2668400000     0.0929800000    -0.5171500000  0.00    0.0000000    0.0000000    0.0000000
H        3.7709000000     0.1881900000     1.1677200000  0.00    0.0000000    0.0000000    0.0000000
H        4.1191700000    -1.4015400000     0.4537500000  0.00    0.0000000    0.0000000    0.0000000
O       -1.0065900000     0.0714200000    -1.2265900000  0.00    0.0000000    0.0000000    0.0000000
H        0.8415800000     0.4717600000    -0.8490600000  0.00    0.0000000    0.0000000    0.0000000
C       -1.8462900000    -0.2888800000    -0.1405000000  0.00    0.0000000    0.0000000    0.0000000
C       -2.1633500000     0.8615100000    -1.0221000000  0.00    0.0000000    0.0000000    0.0000000
H       -2.9320400000     0.7675200000    -1.7780900000  0.00    0.0000000    0.0000000    0.0000000
C       -2.6252900000    -1.4991200000    -0.3802200000  0.00    0.0000000    0.0000000    0.0000000
N       -3.2455700000    -2.4477500000    -0.5396300000  0.00    0.0000000    0.0000000    0.0000000
C       -1.9414600000     2.2081100000    -0.5319900000  0.00    0.0000000    0.0000000    0.0000000
N       -1.7727600000     3.2733000000    -0.1482100000  0.00    0.0000000    0.0000000    0.0000000
C       -1.3002200000    -0.1341300000     1.2487800000  0.00    0.0000000    0.0000000    0.0000000
H       -0.7658700000     0.8100600000     1.3347700000  0.00    0.0000000    0.0000000    0.0000000
H       -2.1173300000    -0.1511400000     1.9677000000  0.00    0.0000000    0.0000000    0.0000000
H       -0.6175100000    -0.9549200000     1.4588200000  0.00    0.0000000    0.0000000    0.0000000
20
E =    53.000000000000
C        2.2521500000    -0.5288200000    -0.1268400000  0.00    0.0000000    0.0000000    0.0000000
O        1.7786400000     0.6166400000    -0.6325100000  0.00    0.0000000    0.0000000    0.0000000
O        1.5643700000    -1.5128500000    -0.0072900000  0.00    0.0000000    0.0000000    0.0000000
C        3.6919400000    -0.4226600000     0.2715700000  0.00    0.0000000    0.0000000    0.0000000
H        4.2637400000     0.0628400000    -0.5171700000  0.00    0.0000000    0.0000000    0.0000000
H        3.7612800000     0.2008200000     1.1637100000  0.00    0.0000000    0.0000000    0.0000000
H        4.0903000000    -1.4092200000     0.4844700000  0.00    0.0000000    0.0000000    0.0000000
O       -1.0063800000     0.0843700000    -1.2342200000  0.00    0.0000000    0.0000000    0.0000000
H        0.8460800000     0.4816000000    -0.8767900000  0.00    0.0000000    0.0000000    0.0000000
C       -1.8350900000    -0.2888800000    -0.1439300000  0.00    0.0000000    0.0000000    0.0000000
C       -2.1681400000     0.8636900000    -1.0169400000  0.00    0.0000000    0.0000000    0.0000000
H       -2.9417600000     0.7678200000    -1.7677000000  0.00    0.0000000    0.0000000    0.0000000
C       -2.6055300000    -1.5043600000    -0.3848400000  0.00    0.0000000    0.0000000    0.0000000
N       -3.2189000000    -2.4573300000    -0.5454300000  0.00    0.0000000    0.0000000    0.0000000
C       -1.9544300000     2.2090800000    -0.5197800000  0.00    0.0000000    0.0000000    0.0000000
N       -1.7929800000     3.2732700000    -0.1299900000  0.00    0.0000000    0.0000000    0.0000000
C       -1.2824700000    -0.1356400000     1.2429100000  0.00    0.0000000    0.0000000    0.0000000
H       -0.7460600000     0.8077300000     1.3258700000  0.00    0.0000000    0.0000000    0.0000000
H       -2.0967400000    -0.1508700000     1.9651300000  0.00    0.0000000    0.0000000    0.0000000
H       -0.6000300000    -0.9572400000     1.4497600000  0.00    0.0000000    0.0000000    0.0000000
20
E =    54.000000000000
C        2.2371200000    -0.5227200000    -0.1248700000  0.00    0.0000000    0.0000000    0.0000000
O        1.7835000000     0.6181200000    -0.6581700000  0.00    0.0000000    0.0000000    0.0000000
O        1.5329800000    -1.4933500000     0.0158500000  0.00    0.0000000    0.0000000    0.0000000
C        3.6765900000    -0.4292200000     0.2778200000  0.00    0.0000000    0.0000000    0.0000000
H        4.2588100000     0.0343900000    -0.5160700000  0.00    0.0000000    0.0000000    0.0000000
H        3.7496600000     0.2090700000     1.1590200000  0.00    0.0000000    0.0000000    0.0000000
H        4.0605600000    -1.4167700000     0.5108500000  0.00    0.0000000    0.0000000    0.0000000
O       -1.0042500000     0.0967300000    -1.2406200000  0.00    0.0000000    0.0000000    0.0000000
H        0.8486200000     0.4927600000    -0.8995900000  0.00    0.0000000    0.0000000    0.0000000
C       -1.8229600000    -0.2885300000    -0.1470200000  0.00    0.0000000    0.0000000    0.0000000
C       -2.1710600000     0.8650800000    -1.0127600000  0.00    0.0000000    0.0000000    0.0000000
H       -2.9486700000     0.7664200000    -1.7590000000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5835600000    -1.5099000000    -0.3893500000  0.00    0.0000000    0.0000000    0.0000000
N       -3.1886500000    -2.4679500000    -0.5514000000  0.00    0.0000000    0.0000000    0.0000000
C       -1.9656900000     2.2096300000    -0.5098200000  0.00    0.0000000    0.0000000    0.0000000
N       -1.8120400000     3.2729500000    -0.1145400000  0.00    0.0000000    0.0000000    0.0000000
C       -1.2650000000    -0.1360100000     1.2377500000  0.00    0.0000000    0.0000000    0.0000000
H       -0.7304000000     0.8085600000     1.3189800000  0.00    0.0000000    0.0000000    0.0000000
H       -2.0764600000    -0.1534800000     1.9630700000  0.00    0.0000000    0.0000000    0.0000000
H       -0.5791000000    -0.9558000000     1.4398700000  0.00    0.0000000    0.0000000    0.0000000
20
E =    55.000000000000
C        2.2249800000    -0.5210700000    -0.1307300000  0.00    0.0000000    0.0000000    0.0000000
O        1.7818500000     0.6218600000    -0.6621000000  0.00    0.0000000    0.0000000    0.0000000
O        1.5169700000    -1.4874000000    -0.0076800000  0.00    0.0000000    0.0000000    0.0000000
C        3.6603400000    -0.4368300000     0.2882100000  0.00    0.0000000    0.0000000    0.0000000
H        4.2571100000    -0.0032400000    -0.5137800000  0.00    0.0000000    0.0000000    0.0000000
H        3.7336500000     0.2255900000     1.1523000000  0.00    0.0000000    0.0000000    0.0000000
H        4.0283600000    -1.4242300000     0.5505600000  0.00    0.0000000    0.0000000    0.0000000
O       -1.0020600000     0.1090400000    -1.2458300000  0.00    0.0000000    0.0000000    0.0000000
H        0.8497900000     0.5031700000    -0.9166600000  0.00    0.0000000    0.0000000    0.0000000
C       -1.8108900000    -0.2870600000    -0.1486200000  0.00    0.0000000    0.0000000    0.0000000
C       -2.1744900000     0.8659400000    -1.0090300000  0.00    0.0000000    0.0000000    0.0000000
H       -2.9555900000     0.7627800000    -1.7510400000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5603500000    -1.5153500000    -0.3907000000  0.00    0.0000000    0.0000000    0.0000000
N       -3.1559700000    -2.4793600000    -0.5529200000  0.00    0.0000000    0.0000000    0.0000000
C       -1.9783100000     2.2105300000    -0.5023700000  0.00    0.0000000    0.0000000    0.0000000
N       -1.8323500000     3.2735900000    -0.1034900000  0.00    0.0000000    0.0000000    0.0000000
C       -1.2487500000    -0.1320200000     1.2342600000  0.00    0.0000000    0.0000000    0.0000000
H       -0.7162600000     0.8140400000     1.3124500000  0.00    0.0000000    0.0000000    0.0000000
H       -2.0581400000    -0.1505400000     1.9618700000  0.00    0.0000000    0.0000000    0.0000000
H       -0.5599100000    -0.9494300000     1.4352900000  0.00    0.0000000    0.0000000    0.0000000
20
E =    56.000000000000
C        2.2135600000    -0.5171600000    -0.1314900000  0.00    0.0000000    0.0000000    0.0000000
O        1.7959100000     0.6230100000    -0.7005700000  0.00    0.0000000    0.0000000    0.0000000
O        1.4830500000    -1.4687400000     0.0250000000  0.00    0.0000000    0.0000000    0.0000000
C        3.6482200000    -0.4462000000     0.2917400000  0.00    0.0000000    0.0000000    0.0000000
H        4.2533200000    -0.0238000000    -0.5058700000  0.00    0.0000000    0.0000000    0.0000000
H        3.7232900000     0.2190500000     1.1509700000  0.00    0.0000000    0.0000000    0.0000000
H        4.0041000000    -1.4328000000     0.5635600000  0.00    0.0000000    0.0000000    0.0000000
O       -0.9980300000     0.1211600000    -1.2480700000  0.00    0.0000000    0.0000000    0.0000000
H        0.8582800000     0.5162700000    -0.9413900000  0.00    0.0000000    0.0000000    0.0000000
C       -1.7998400000    -0.2859400000    -0.1500800000  0.00    0.0000000    0.0000000    0.0000000
C       -2.1764600000     0.8664200000    -1.0056800000  0.00    0.0000000    0.0000000    0.0000000
H       -2.9587700000     0.7588400000    -1.7456500000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5377300000    -1.5207900000    -0.3944100000  0.00    0.0000000    0.0000000    0.0000000
N       -3.1238800000    -2.4902900000    -0.5584200000  0.00    0.0000000    0.0000000    0.0000000
C       -1.9909900000     2.2109300000    -0.4944500000  0.00    0.0000000    0.0000000    0.0000000
N       -1.8538800000     3.2736800000    -0.0914400000  0.00    0.0000000    0.0000000    0.0000000
C       -1.2378700000    -0.1289800000     1.2325600000  0.00    0.0000000    0.0000000    0.0000000
H       -0.7082900000     0.8187700000     1.3099800000  0.00    0.0000000    0.0000000    0.0000000
H       -2.0472900000    -0.1493000000     1.9600400000  0.00    0.0000000    0.0000000    0.0000000
H       -0.5467100000    -0.9441200000     1.4336700000  0.00    0.0000000    0.0000000    0.0000000
20
E =    57.000000000000
C        2.2060200000    -0.5172500000    -0.1385800000  0.00    0.0000000    0.0000000    0.0000000
O        1.7918500000     0.6245600000    -0.6921300000  0.00    0.0000000    0.0000000    0.0000000
O        1.4797800000    -1.4692000000    -0.0129500000  0.00    0.0000000    0.0000000    0.0000000
C        3.6365700000    -0.4546600000     0.2995400000  0.00    0.0000000    0.0000000    0.0000000
H        4.2556900000    -0.0604500000    -0.5064600000  0.00    0.0000000    0.0000000    0.0000000
H        3.7148200000     0.2312200000     1.1445500000  0.00    0.0000000    0.0000000    0.0000000
H        3.9749200000    -1.4433600000     0.5954200000  0.00    0.0000000    0.0000000    0.0000000
O       -0.9940100000     0.1339200000    -1.2490900000  0.00    0.0000000    0.0000000    0.0000000
H        0.8605700000     0.5216500000    -0.9561700000  0.00    0.0000000    0.0000000    0.0000000
C       -1.7895600000    -0.2828400000    -0.1500200000  0.00    0.0000000    0.0000000    0.0000000
C       -2.1790600000     0.8673900000    -1.0029800000  0.00    0.0000000    0.0000000    0.0000000
H       -2.9618200000     0.7539000000    -1.7416000000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5143500000    -1.5253400000    -0.3952300000  0.00    0.0000000    0.0000000    0.0000000
N       -3.0892000000    -2.5015900000    -0.5603500000  0.00    0.0000000    0.0000000    0.0000000
C       -2.0055900000     2.2125700000    -0.4888100000  0.00    0.0000000    0.0000000    0.0000000
N       -1.8784000000     3.2755800000    -0.0829800000  0.00    0.0000000    0.0000000    0.0000000
C       -1.2293500000    -0.1207000000     1.2328800000  0.00    0.0000000    0.0000000    0.0000000
H       -0.6993800000     0.8271100000     1.3068100000  0.00    0.0000000    0.0000000    0.0000000
H       -2.0402900000    -0.1374800000     1.9587500000  0.00    0.0000000    0.0000000    0.0000000
H       -0.5392400000    -0.9350300000     1.4394000000  0.00    0.0000000    0.0000000    0.0000000
20
E =    58.000000000000
C        2.2010400000    -0.5215100000    -0.1492600000  0.00    0.0000000    0.0000000    0.0000000
O        1.8058800000     0.6303500000    -0.7053100000  0.00    0.0000000    0.0000000    0.0000000
O        1.4586600000    -1.4664100000    -0.0286500000  0.00    0.0000000    0.0000000    0.0000000
C        3.6273400000    -0.4706700000     0.3042400000  0.00    0.0000000    0.0000000    0.0000000
H        4.2561500000    -0.0918300000    -0.4977300000  0.00    0.0000000    0.0000000    0.0000000
H        3.7027300000     0.2259000000     1.1390600000  0.00    0.0000000    0.0000000    0.0000000
H        3.9551200000    -1.4552900000     0.6166600000  0.00    0.0000000    0.0000000    0.0000000
O       -0.9890100000     0.1491300000    -1.2481700000  0.00    0.0000000    0.0000000    0.0000000
H        0.8711000000     0.5386800000    -0.9624300000  0.00    0.0000000    0.0000000    0.0000000
C       -1.7788600000    -0.2792700000    -0.1498300000  0.00    0.0000000    0.0000000    0.0000000
C       -2.1832400000     0.8671000000    -1.0011700000  0.00    0.0000000    0.0000000    0.0000000
H       -2.9646800000     0.7447400000    -1.7398100000  0.00    0.0000000    0.0000000    0.0000000
C       -2.4877500000    -1.5307000000    -0.3962000000  0.00    0.0000000    0.0000000    0.0000000
N       -3.0503300000    -2.5138300000    -0.5621700000  0.00    0.0000000    0.0000000    0.0000000
C       -2.0271700000     2.2137000000    -0.4846500000  0.00    0.0000000    0.0000000    0.0000000
N       -1.9137600000     3.2775800000    -0.0768400000  0.00    0.0000000    0.0000000    0.0000000
C       -1.2222100000    -0.1101200000     1.2337800000  0.00    0.0000000    0.0000000    0.0000000
H       -0.6938800000     0.8389000000     1.3040500000  0.00    0.0000000    0.0000000    0.0000000
H       -2.0352200000    -0.1237400000     1.9576000000  0.00    0.0000000    0.0000000    0.0000000
H       -0.5319000000    -0.9227100000     1.4468200000  0.00    0.0000000    0.0000000    0.0000000
20
E =    59.000000000000
C        2.1908200000    -0.5184900000    -0.1439900000  0.00    0.0000000    0.0000000    0.0000000
O        1.8040600000     0.6329300000    -0.7024200000  0.00    0.0000000    0.0000000    0.0000000
O        1.4453400000    -1.4592300000    -0.0231300000  0.00    0.0000000    0.0000000    0.0000000
C        3.6174400000    -0.4803000000     0.3069000000  0.00    0.0000000    0.0000000    0.0000000
H        4.2579100000    -0.1415900000    -0.5108300000  0.00    0.0000000    0.0000000    0.0000000
H        3.7096700000     0.2423000000     1.1211300000  0.00    0.0000000    0.0000000    0.0000000
H        3.9210600000    -1.4670500000     0.6482000000  0.00    0.0000000    0.0000000    0.0000000
O       -0.9851300000     0.1630900000    -1.2507500000  0.00    0.0000000    0.0000000    0.0000000
H        0.8718800000     0.5475500000    -0.9695700000  0.00    0.0000000    0.0000000    0.0000000
C       -1.7687200000    -0.2758500000    -0.1522100000  0.00    0.0000000    0.0000000    0.0000000
C       -2.1856200000     0.8686400000    -0.9998200000  0.00    0.0000000    0.0000000    0.0000000
H       -2.9666600000     0.7408300000    -1.7378100000  0.00    0.0000000    0.0000000    0.0000000
C       -2.4652200000    -1.5333000000    -0.4010800000  0.00    0.0000000    0.0000000    0.0000000
N       -3.0179300000    -2.5214300000    -0.5690900000  0.00    0.0000000    0.0000000    0.0000000
C       -2.0423400000     2.2149500000    -0.4794500000  0.00    0.0000000    0.0000000    0.0000000
N       -1.9397700000     3.2785500000    -0.0685400000  0.00    0.0000000    0.0000000    0.0000000
C       -1.2128600000    -0.1041900000     1.2314500000  0.00    0.0000000    0.0000000    0.0000000
H       -0.6913400000     0.8485200000     1.3020700000  0.00    0.0000000    0.0000000    0.0000000
H       -2.0258200000    -0.1239000000     1.9552500000  0.00    0.0000000    0.0000000    0.0000000
H       -0.5167700000    -0.9120300000     1.4436900000  0.00    0.0000000    0.0000000    0.0000000
20
E =    60.000000000000
C        2.1809900000    -0.5245700000    -0.1473900000  0.00    0.0000000    0.0000000    0.0000000
O        1.8019300000     0.6334200000    -0.6967400000  0.00    0.0000000    0.0000000    0.0000000
O        1.4306600000    -1.4625600000    -0.0417900000  0.00    0.0000000    0.0000000    0.0000000
C        3.6057900000    -0.4956400000     0.3119900000  0.00    0.0000000    0.0000000    0.0000000
H        4.2411900000    -0.1475300000    -0.4919700000  0.00    0.0000000    0.0000000    0.0000000
H        3.7006200000     0.2101900000     1.1310000000  0.00    0.0000000    0.0000000    0.0000000
H        3.9094700000    -1.4777100000     0.6384000000  0.00    0.0000000    0.0000000    0.0000000
O       -0.9822500000     0.1785100000    -1.2546800000  0.00    0.0000000    0.0000000    0.0000000
H        0.8714100000     0.5547000000    -0.9725800000  0.00    0.0000000    0.0000000    0.0000000
C       -1.7567300000    -0.2702500000    -0.1530000000  0.00    0.0000000    0.0000000    0.0000000
C       -2.1907800000     0.8696000000    -0.9994200000  0.00    0.0000000    0.0000000    0.0000000
H       -2.9731900000     0.7327400000    -1.7347300000  0.00    0.0000000    0.0000000    0.0000000
C       -2.4376700000    -1.5373000000    -0.3992100000  0.00    0.0000000    0.0000000    0.0000000
N       -2.9766400000    -2.5340200000    -0.5658000000  0.00    0.0000000    0.0000000    0.0000000
C       -2.0621400000     2.2175800000    -0.4787400000  0.00    0.0000000    0.0000000    0.0000000
N       -1.9713900000     3.2822100000    -0.0671900000  0.00    0.0000000    0.0000000    0.0000000
C       -1.1991500000    -0.0902800000     1.2291000000  0.00    0.0000000    0.0000000    0.0000000
H       -0.6823600000     0.8655200000     1.2947800000  0.00    0.0000000    0.0000000    0.0000000
H       -2.0109700000    -0.1110600000     1.9541500000  0.00    0.0000000    0.0000000    0.0000000
H       -0.4988000000    -0.8935700000     1.4438200000  0.00    0.0000000    0.0000000    0.0000000
20
E =    61.000000000000
C        2.1806100000    -0.5233600000    -0.1595200000  0.00    0.0000000    0.0000000    0.0000000
O        1.8115900000     0.6460200000    -0.6952700000  0.00    0.0000000    0.0000000    0.0000000
O        1.4219400000    -1.4587400000    -0.0702100000  0.00    0.0000000    0.0000000    0.0000000
C        3.6020300000    -0.5085700000     0.3125900000  0.00    0.0000000    0.0000000    0.0000000
H        4.2588800000    -0.1888300000    -0.4988600000  0.00    0.0000000    0.0000000    0.0000000
H        3.6951100000     0.2184000000     1.1208200000  0.00    0.0000000    0.0000000    0.0000000
H        3.8858200000    -1.4969300000     0.6677800000  0.00    0.0000000    0.0000000    0.0000000
O       -0.9811900000     0.1904200000    -1.2528100000  0.00    0.0000000    0.0000000    0.0000000
H        0.8795100000     0.5749800000    -0.9671900000  0.00    0.0000000    0.0000000    0.0000000
C       -1.7504200000    -0.2676600000    -0.1523500000  0.00    0.0000000    0.0000000    0.0000000
C       -2.1963200000     0.8681900000    -0.9967200000  0.00    0.0000000    0.0000000    0.0000000
H       -2.9769700000     0.7240900000    -1.7321400000  0.00    0.0000000    0.0000000    0.0000000
C       -2.4187900000    -1.5405300000    -0.3999000000  0.00    0.0000000    0.0000000    0.0000000
N       -2.9516400000    -2.5392300000    -0.5666600000  0.00    0.0000000    0.0000000    0.0000000
C       -2.0818300000     2.2165100000    -0.4738800000  0.00    0.0000000    0.0000000    0.0000000
N       -2.0010000000     3.2812400000    -0.0612100000  0.00    0.0000000    0.0000000    0.0000000
C       -1.1952200000    -0.0828500000     1.2299500000  0.00    0.0000000    0.0000000    0.0000000
H       -0.6843800000     0.8760900000     1.2948600000  0.00    0.0000000    0.0000000    0.0000000
H       -2.0072500000    -0.1073700000     1.9546200000  0.00    0.0000000    0.0000000    0.0000000
H       -0.4904700000    -0.8818500000     1.4461200000  0.00    0.0000000    0.0000000    0.0000000
20
E =    62.000000000000
C        2.1727900000    -0.5283700000    -0.1617000000  0.00    0.0000000    0.0000000    0.0000000
O        1.8122200000     0.6476900000    -0.6872100000  0.00    0.0000000    0.0000000    0.0000000
O        1.4101500000    -1.4602800000    -0.0843800000  0.00    0.0000000    0.0000000    0.0000000
C        3.5935200000    -0.5269700000     0.3101700000  0.00    0.0000000    0.0000000    0.0000000
H        4.2491400000    -0.2231300000    -0.5040800000  0.00    0.0000000    0.0000000    0.0000000
H        3.7011000000     0.2053800000     1.1099100000  0.00    0.0000000    0.0000000    0.0000000
H        3.8656000000    -1.5130700000     0.6691100000  0.00    0.0000000    0.0000000    0.0000000
O       -0.9788400000     0.2098100000    -1.2524300000  0.00    0.0000000    0.0000000    0.0000000
H        0.8827700000     0.5853600000    -0.9697500000  0.00    0.0000000    0.0000000    0.0000000
C       -1.7405200000    -0.2601200000    -0.1514900000  0.00    0.0000000    0.0000000    0.0000000
C       -2.2016600000     0.8720000000    -0.9927500000  0.00    0.0000000    0.0000000    0.0000000
H       -2.9816800000     0.7201200000    -1.7272900000  0.00    0.0000000    0.0000000    0.0000000
C       -2.3928200000    -1.5410700000    -0.4001200000  0.00    0.0000000    0.0000000    0.0000000
N       -2.9099800000    -2.5484900000    -0.5676800000  0.00    0.0000000    0.0000000    0.0000000
C       -2.1031500000     2.2202200000    -0.4668400000  0.00    0.0000000    0.0000000    0.0000000
N       -2.0363900000     3.2849200000    -0.0514700000  0.00    0.0000000    0.0000000    0.0000000
C       -1.1861600000    -0.0707100000     1.2306000000  0.00    0.0000000    0.0000000    0.0000000
H       -0.6817100000     0.8916800000     1.2943400000  0.00    0.0000000    0.0000000    0.0000000
H       -1.9980000000    -0.0999800000     1.9554000000  0.00    0.0000000    0.0000000    0.0000000
H       -0.4763800000    -0.8649700000     1.4476700000  0.00    0.0000000    0.0000000    0.0000000
20
E =    63.000000000000
C        2.1663700000    -0.5316300000    -0.1688100000  0.00    0.0000000    0.0000000    0.0000000
O        1.8172200000     0.6534100000    -0.6822000000  0.00    0.0000000    0.0000000    0.0000000
O        1.3955100000    -1.4579200000    -0.1040000000  0.00    0.0000000    0.0000000    0.0000000
C        3.5863500000    -0.5478100000     0.3053900000  0.00    0.0000000    0.0000000    0.0000000
H        4.2467800000    -0.2606100000    -0.5114400000  0.00    0.0000000    0.0000000    0.0000000
H        3.7051200000     0.1893500000     1.0989800000  0.00    0.0000000    0.0000000    0.0000000
H        3.8435300000    -1.5356300000     0.6712600000  0.00    0.0000000    0.0000000    0.0000000
O       -0.9761400000     0.2293300000    -1.2501000000  0.00    0.0000000    0.0000000    0.0000000
H        0.8883400000     0.6018900000    -0.9685000000  0.00    0.0000000    0.0000000    0.0000000
C       -1.7301600000    -0.2531100000    -0.1493200000  0.00    0.0000000    0.0000000    0.0000000
C       -2.2077300000     0.8742600000    -0.9880500000  0.00    0.0000000    0.0000000    0.0000000
H       -2.9864400000     0.7132100000    -1.7220900000  0.00    0.0000000    0.0000000    0.0000000
C       -2.3654700000    -1.5424800000    -0.3992200000  0.00    0.0000000    0.0000000    0.0000000
N       -2.8704000000    -2.5559800000    -0.5676700000  0.00    0.0000000    0.0000000    0.0000000
C       -2.1274400000     2.2227200000    -0.4592800000  0.00    0.0000000    0.0000000    0.0000000
N       -2.0750500000     3.2874400000    -0.0416000000  0.00    0.0000000    0.0000000    0.0000000
C       -1.1777700000    -0.0575200000     1.2327800000  0.00    0.0000000    0.0000000    0.0000000
H       -0.6820500000     0.9095700000     1.2954000000  0.00    0.0000000    0.0000000    0.0000000
H       -1.9895000000    -0.0932000000     1.9574700000  0.00    0.0000000    0.0000000    0.0000000
H       -0.4610800000    -0.8453100000     1.4509800000  0.00    0.0000000    0.0000000    0.0000000
20
E =    64.000000000000
C        2.1606400000    -0.5352500000    -0.1759800000  0.00    0.0000000    0.0000000    0.0000000
O        1.8234200000     0.6578900000    -0.6784500000  0.00    0.0000000    0.0000000    0.0000000
O        1.3810400000    -1.4548500000    -0.1212200000  0.00    0.0000000    0.0000000    0.0000000
C        3.5798500000    -0.5693200000     0.2995000000  0.00    0.0000000    0.0000000    0.0000000
H        4.2441000000    -0.2942300000    -0.5182200000  0.00    0.0000000    0.0000000    0.0000000
H        3.7089700000     0.1687800000     1.0903100000  0.00    0.0000000    0.0000000    0.0000000
H        3.8234800000    -1.5593700000     0.6681700000  0.00    0.0000000    0.0000000    0.0000000
O       -0.9729400000     0.2485000000    -1.2464400000  0.00    0.0000000    0.0000000    0.0000000
H        0.8946800000     0.6178900000    -0.9667300000  0.00    0.0000000    0.0000000    0.0000000
C       -1.7204300000    -0.2455500000    -0.1464900000  0.00    0.0000000    0.0000000    0.0000000
C       -2.2132300000     0.8761900000    -0.9840000000  0.00    0.0000000    0.0000000    0.0000000
H       -2.9896100000     0.7056500000    -1.7184000000  0.00    0.0000000    0.0000000    0.0000000
C       -2.3377700000    -1.5434200000    -0.3977400000  0.00    0.0000000    0.0000000    0.0000000
N       -2.8288900000    -2.5636400000    -0.5672300000  0.00    0.0000000    0.0000000    0.0000000
C       -2.1515100000     2.2249000000    -0.4533100000  0.00    0.0000000    0.0000000    0.0000000
N       -2.1134800000     3.2896200000    -0.0339800000  0.00    0.0000000    0.0000000    0.0000000
C       -1.1715400000    -0.0431100000     1.2361100000  0.00    0.0000000    0.0000000    0.0000000
H       -0.6865300000     0.9295100000     1.2984100000  0.00    0.0000000    0.0000000    0.0000000
H       -1.9835500000    -0.0870900000     1.9601000000  0.00    0.0000000    0.0000000    0.0000000
H       -0.4466900000    -0.8231200000     1.4555900000  0.00    0.0000000    0.0000000    0.0000000
20
E =    65.000000000000
C        2.1549500000    -0.5387800000    -0.1815300000  0.00    0.0000000    0.0000000    0.0000000
O        1.8296700000     0.6623800000    -0.6727200000  0.00    0.0000000    0.0000000    0.0000000
O        1.3661600000    -1.4510100000    -0.1352200000  0.00    0.0000000    0.0000000    0.0000000
C        3.5740200000    -0.5916700000     0.2926700000  0.00    0.0000000    0.0000000    0.0000000
H        4.2407100000    -0.3273800000    -0.5267200000  0.00    0.0000000    0.0000000    0.0000000
H        3.7148800000     0.1459700000     1.0819300000  0.00    0.0000000    0.0000000    0.0000000
H        3.8045200000    -1.5846100000     0.6620100000  0.00    0.0000000    0.0000000    0.0000000
O       -0.9680400000     0.2671500000    -1.2418300000  0.00    0.0000000    0.0000000    0.0000000
H        0.9007600000     0.6343200000    -0.9616500000  0.00    0.0000000    0.0000000    0.0000000
C       -1.7106300000    -0.2377700000    -0.1437000000  0.00    0.0000000    0.0000000    0.0000000
C       -2.2170300000     0.8779400000    -0.9812400000  0.00    0.0000000    0.0000000    0.0000000
H       -2.9898300000     0.6978000000    -1.7171600000  0.00    0.0000000    0.0000000    0.0000000
C       -2.3098800000    -1.5437900000    -0.3967100000  0.00    0.0000000    0.0000000    0.0000000
N       -2.7877500000    -2.5700600000    -0.5673700000  0.00    0.0000000    0.0000000    0.0000000
C       -2.1743300000     2.2269400000    -0.4493700000  0.00    0.0000000    0.0000000    0.0000000
N       -2.1514800000     3.2917800000    -0.0290500000  0.00    0.0000000    0.0000000    0.0000000
C       -1.1675100000    -0.0282300000     1.2402100000  0.00    0.0000000    0.0000000    0.0000000
H       -0.6941900000     0.9501300000     1.3032200000  0.00    0.0000000    0.0000000    0.0000000
H       -1.9807000000    -0.0813100000     1.9623100000  0.00    0.0000000    0.0000000    0.0000000
H       -0.4343200000    -0.7997900000     1.4619000000  0.00    0.0000000    0.0000000    0.0000000
20
E =    66.000000000000
C        2.1499400000    -0.5434000000    -0.1849700000  0.00    0.0000000    0.0000000    0.0000000
O        1.8367100000     0.6644900000    -0.6669900000  0.00    0.0000000    0.0000000    0.0000000
O        1.3515400000    -1.4473900000    -0.1434400000  0.00    0.0000000    0.0000000    0.0000000
C        3.5693500000    -0.6148700000     0.2855900000  0.00    0.0000000    0.0000000    0.0000000
H        4.2368000000    -0.3587100000    -0.5356100000  0.00    0.0000000    0.0000000    0.0000000
H        3.7221000000     0.1202500000     1.0748800000  0.00    0.0000000    0.0000000    0.0000000
H        3.7882000000    -1.6109600000     0.6532300000  0.00    0.0000000    0.0000000    0.0000000
O       -0.9622000000     0.2862900000    -1.2365700000  0.00    0.0000000    0.0000000    0.0000000
H        0.9072700000     0.6485700000    -0.9548800000  0.00    0.0000000    0.0000000    0.0000000
C       -1.7015900000    -0.2291200000    -0.1413000000  0.00    0.0000000    0.0000000    0.0000000
C       -2.2198700000     0.8805100000    -0.9797900000  0.00    0.0000000    0.0000000    0.0000000
H       -2.9878600000     0.6910800000    -1.7184300000  0.00    0.0000000    0.0000000    0.0000000
C       -2.2820200000    -1.5432100000    -0.3969600000  0.00    0.0000000    0.0000000    0.0000000
N       -2.7451200000    -2.5760900000    -0.5695800000  0.00    0.0000000    0.0000000    0.0000000
C       -2.1963400000     2.2295900000    -0.4468000000  0.00    0.0000000    0.0000000    0.0000000
N       -2.1882400000     3.2943100000    -0.0256900000  0.00    0.0000000    0.0000000    0.0000000
C       -1.1664500000    -0.0125200000     1.2447200000  0.00    0.0000000    0.0000000    0.0000000
H       -0.7053800000     0.9716100000     1.3092500000  0.00    0.0000000    0.0000000    0.0000000
H       -1.9817700000    -0.0751400000     1.9636900000  0.00    0.0000000    0.0000000    0.0000000
H       -0.4250700000    -0.7752800000     1.4696600000  0.00    0.0000000    0.0000000    0.0000000
20
E =    67.000000000000
C        2.1449500000    -0.5475600000    -0.1867400000  0.00    0.0000000    0.0000000    0.0000000
O        1.8447400000     0.6671100000    -0.6601700000  0.00    0.0000000    0.0000000    0.0000000
O        1.3361600000    -1.4425800000    -0.1491000000  0.00    0.0000000    0.0000000    0.0000000
C        3.5647900000    -0.6385200000     0.2793100000  0.00    0.0000000    0.0000000    0.0000000
H        4.2328100000    -0.3909700000    -0.5443200000  0.00    0.0000000    0.0000000    0.0000000
H        3.7303600000     0.0941800000     1.0683800000  0.00    0.0000000    0.0000000    0.0000000
H        3.7715300000    -1.6378800000     0.6452900000  0.00    0.0000000    0.0000000    0.0000000
O       -0.9541800000     0.3048800000    -1.2309100000  0.00    0.0000000    0.0000000    0.0000000
H        0.9148200000     0.6637600000    -0.9468500000  0.00    0.0000000    0.0000000    0.0000000
C       -1.6917900000    -0.2207100000    -0.1394900000  0.00    0.0000000    0.0000000    0.0000000
C       -2.2205900000     0.8826300000    -0.9799600000  0.00    0.0000000    0.0000000    0.0000000
H       -2.9825900000     0.6838000000    -1.7223900000  0.00    0.0000000    0.0000000    0.0000000
C       -2.2541100000    -1.5419500000    -0.3982300000  0.00    0.0000000    0.0000000    0.0000000
N       -2.7054800000    -2.5793100000    -0.5729300000  0.00    0.0000000    0.0000000    0.0000000
C       -2.2172500000     2.2316600000    -0.4461000000  0.00    0.0000000    0.0000000    0.0000000
N       -2.2254800000     3.2962700000    -0.0242500000  0.00    0.0000000    0.0000000    0.0000000
C       -1.1669500000     0.0028800000     1.2494200000  0.00    0.0000000    0.0000000    0.0000000
H       -0.7182700000     0.9925600000     1.3162100000  0.00    0.0000000    0.0000000    0.0000000
H       -1.9855000000    -0.0692300000     1.9638600000  0.00    0.0000000    0.0000000    0.0000000
H       -0.4179700000    -0.7510200000     1.4789600000  0.00    0.0000000    0.0000000    0.0000000
20
E =    68.000000000000
C        2.1394500000    -0.5527500000    -0.1872100000  0.00    0.0000000    0.0000000    0.0000000
O        1.8519300000     0.6667000000    -0.6553100000  0.00    0.0000000    0.0000000    0.0000000
O        1.3206800000    -1.4385100000    -0.1499600000  0.00    0.0000000    0.0000000    0.0000000
C        3.5595200000    -0.6613100000     0.2737500000  0.00    0.0000000    0.0000000    0.0000000
H        4.2270900000    -0.4193800000    -0.5515600000  0.00    0.0000000    0.0000000    0.0000000
H        3.7363300000     0.0672200000     1.0639900000  0.00    0.0000000    0.0000000    0.0000000
H        3.7561700000    -1.6636100000     0.6365400000  0.00    0.0000000    0.0000000    0.0000000
O       -0.9472300000     0.3242800000    -1.2252900000  0.00    0.0000000    0.0000000    0.0000000
H        0.9214400000     0.6754600000    -0.9396000000  0.00    0.0000000    0.0000000    0.0000000
C       -1.6835700000    -0.2111500000    -0.1378600000  0.00    0.0000000    0.0000000    0.0000000
C       -2.2218900000     0.8860200000    -0.9805500000  0.00    0.0000000    0.0000000    0.0000000
H       -2.9775100000     0.6786400000    -1.7270900000  0.00    0.0000000    0.0000000    0.0000000
C       -2.2249300000    -1.5407500000    -0.4002000000  0.00    0.0000000    0.0000000    0.0000000
N       -2.6567000000    -2.5870200000    -0.5781600000  0.00    0.0000000    0.0000000    0.0000000
C       -2.2365700000     2.2347000000    -0.4464000000  0.00    0.0000000    0.0000000    0.0000000
N       -2.2563400000     3.2986900000    -0.0247100000  0.00    0.0000000    0.0000000    0.0000000
C       -1.1696200000     0.0187200000     1.2541100000  0.00    0.0000000    0.0000000    0.0000000
H       -0.7328900000     1.0135100000     1.3234900000  0.00    0.0000000    0.0000000    0.0000000
H       -1.9916300000    -0.0627300000     1.9635800000  0.00    0.0000000    0.0000000    0.0000000
H       -0.4137500000    -0.7267200000     1.4884100000  0.00    0.0000000    0.0000000    0.0000000
20
E =    69.000000000000
C        2.1353000000    -0.5535600000    -0.1879400000  0.00    0.0000000    0.0000000    0.0000000
O        1.8616100000     0.6727800000    -0.6478800000  0.00    0.0000000    0.0000000    0.0000000
O        1.3058500000    -1.4300900000    -0.1549500000  0.00    0.0000000    0.0000000    0.0000000
C        3.5552400000    -0.6821700000     0.2694000000  0.00    0.0000000    0.0000000    0.0000000
H        4.2241900000    -0.4488800000    -0.5579600000  0.00    0.0000000    0.0000000    0.0000000
H        3.7445100000     0.0438100000     1.0594700000  0.00    0.0000000    0.0000000    0.0000000
H        3.7390200000    -1.6879300000     0.6306100000  0.00    0.0000000    0.0000000    0.0000000
O       -0.9342400000     0.3397400000    -1.2197200000  0.00    0.0000000    0.0000000    0.0000000
H        0.9310400000     0.6940700000    -0.9317400000  0.00    0.0000000    0.0000000    0.0000000
C       -1.6696500000    -0.2061300000    -0.1372300000  0.00    0.0000000    0.0000000    0.0000000
C       -2.2179000000     0.8841300000    -0.9830800000  0.00    0.0000000    0.0000000    0.0000000
H       -2.9660900000     0.6661000000    -1.7344000000  0.00    0.0000000    0.0000000    0.0000000
C       -2.1971700000    -1.5396200000    -0.4019800000  0.00    0.0000000    0.0000000    0.0000000
N       -2.6329700000    -2.5806100000    -0.5797300000  0.00    0.0000000    0.0000000    0.0000000
C       -2.2581300000     2.2327700000    -0.4478300000  0.00    0.0000000    0.0000000    0.0000000
N       -2.3054700000     3.2973200000    -0.0243800000  0.00    0.0000000    0.0000000    0.0000000
C       -1.1688800000     0.0312300000     1.2583400000  0.00    0.0000000    0.0000000    0.0000000
H       -0.7443900000     1.0311800000     1.3300400000  0.00    0.0000000    0.0000000    0.0000000
H       -1.9954900000    -0.0588500000     1.9613900000  0.00    0.0000000    0.0000000    0.0000000
H       -0.4063800000    -0.7052700000     1.4995700000  0.00    0.0000000    0.0000000    0.0000000
20
E =    70.000000000000
C        2.1326500000    -0.5549300000    -0.1882400000  0.00    0.0000000    0.0000000    0.0000000
O        1.8679600000     0.6749600000    -0.6423800000  0.00    0.0000000    0.0000000    0.0000000
O        1.2965700000    -1.4244700000    -0.1563700000  0.00    0.0000000    0.0000000    0.0000000
C        3.5521200000    -0.6978200000     0.2648900000  0.00    0.0000000    0.0000000    0.0000000
H        4.2207900000    -0.4701400000    -0.5638300000  0.00    0.0000000    0.0000000    0.0000000
H        3.7508300000     0.0244300000     1.0556700000  0.00    0.0000000    0.0000000    0.0000000
H        3.7267600000    -1.7056700000     0.6238800000  0.00    0.0000000    0.0000000    0.0000000
O       -0.9377100000     0.3568900000    -1.2137600000  0.00    0.0000000    0.0000000    0.0000000
H        0.9373200000     0.7055400000    -0.9238600000  0.00    0.0000000    0.0000000    0.0000000
C       -1.6719200000    -0.1959400000    -0.1340400000  0.00    0.0000000    0.0000000    0.0000000
C       -2.2275900000     0.8879700000    -0.9824300000  0.00    0.0000000    0.0000000    0.0000000
H       -2.9691900000     0.6624500000    -1.7374500000  0.00    0.0000000    0.0000000    0.0000000
C       -2.1763800000    -1.5396500000    -0.4020500000  0.00    0.0000000    0.0000000    0.0000000
N       -2.5674300000    -2.6056100000    -0.5873300000  0.00    0.0000000    0.0000000    0.0000000
C       -2.2774400000     2.2350600000    -0.4494000000  0.00    0.0000000    0.0000000    0.0000000
N       -2.3111200000     3.2957300000    -0.0293500000  0.00    0.0000000    0.0000000    0.0000000
C       -1.1760100000     0.0442600000     1.2624200000  0.00    0.0000000    0.0000000    0.0000000
H       -0.7608200000     1.0476500000     1.3356000000  0.00    0.0000000    0.0000000    0.0000000
H       -2.0021000000    -0.0551700000     1.9645300000  0.00    0.0000000    0.0000000    0.0000000
H       -0.4072800000    -0.6855400000     1.5034900000  0.00    0.0000000    0.0000000    0.0000000
20
E =    71.000000000000
C        2.1295000000    -0.5568500000    -0.1880000000  0.00    0.0000000    0.0000000    0.0000000
O        1.8737300000     0.6766300000    -0.6371000000  0.00    0.0000000    0.0000000    0.0000000
O        1.2860700000    -1.4193700000    -0.1560400000  0.00    0.0000000    0.0000000    0.0000000
C        3.5492100000    -0.7130500000     0.2594600000  0.00    0.0000000    0.0000000    0.0000000
H        4.2162600000    -0.4892200000    -0.5713800000  0.00    0.0000000    0.0000000    0.0000000
H        3.7572500000     0.0054100000     1.0512500000  0.00    0.0000000    0.0000000    0.0000000
H        3.7163700000    -1.7230300000     0.6152400000  0.00    0.0000000    0.0000000    0.0000000
O       -0.9272400000     0.3720400000    -1.2121200000  0.00    0.0000000    0.0000000    0.0000000
H        0.9426800000     0.7160700000    -0.9164000000  0.00    0.0000000    0.0000000    0.0000000
C       -1.6557600000    -0.1956200000    -0.1359000000  0.00    0.0000000    0.0000000    0.0000000
C       -2.2255400000     0.8839500000    -0.9828600000  0.00    0.0000000    0.0000000    0.0000000
H       -2.9656200000     0.6537700000    -1.7378100000  0.00    0.0000000    0.0000000    0.0000000
C       -2.1346500000    -1.5482700000    -0.4076400000  0.00    0.0000000    0.0000000    0.0000000
N       -2.5462800000    -2.5947900000    -0.5862200000  0.00    0.0000000    0.0000000    0.0000000
C       -2.2895500000     2.2316800000    -0.4493100000  0.00    0.0000000    0.0000000    0.0000000
N       -2.3565900000     3.2982800000    -0.0296200000  0.00    0.0000000    0.0000000    0.0000000
C       -1.1779700000     0.0550000000     1.2659300000  0.00    0.0000000    0.0000000    0.0000000
H       -0.7798700000     1.0659400000     1.3432800000  0.00    0.0000000    0.0000000    0.0000000
H       -2.0110200000    -0.0551200000     1.9593000000  0.00    0.0000000    0.0000000    0.0000000
H       -0.4009700000    -0.6634300000     1.5159200000  0.00    0.0000000    0.0000000    0.0000000
20
E =    72.000000000000
C        2.1289500000    -0.5605300000    -0.1862300000  0.00    0.0000000    0.0000000    0.0000000
O        1.8814500000     0.6745400000    -0.6363900000  0.00    0.0000000    0.0000000    0.0000000
O        1.2787400000    -1.4163100000    -0.1494200000  0.00    0.0000000    0.0000000    0.0000000
C        3.5492100000    -0.7273800000     0.2560100000  0.00    0.0000000    0.0000000    0.0000000
H        4.2152800000    -0.5073100000    -0.5769100000  0.00    0.0000000    0.0000000    0.0000000
H        3.7648600000    -0.0109200000     1.0476100000  0.00    0.0000000    0.0000000    0.0000000
H        3.7104200000    -1.7390600000     0.6105000000  0.00    0.0000000    0.0000000    0.0000000
O       -0.9249000000     0.3853100000    -1.2032800000  0.00    0.0000000    0.0000000    0.0000000
H        0.9497100000     0.7212700000    -0.9121000000  0.00    0.0000000    0.0000000    0.0000000
C       -1.6584000000    -0.1848600000    -0.1320900000  0.00    0.0000000    0.0000000    0.0000000
C       -2.2275500000     0.8887800000    -0.9846700000  0.00    0.0000000    0.0000000    0.0000000
H       -2.9574000000     0.6495100000    -1.7470800000  0.00    0.0000000    0.0000000    0.0000000
C       -2.1276700000    -1.5382200000    -0.4071400000  0.00    0.0000000    0.0000000    0.0000000
N       -2.4895400000    -2.6084400000    -0.5985700000  0.00    0.0000000    0.0000000    0.0000000
C       -2.3124600000     2.2350400000    -0.4508700000  0.00    0.0000000    0.0000000    0.0000000
N       -2.3870400000     3.2972200000    -0.0306700000  0.00    0.0000000    0.0000000    0.0000000
C       -1.1838200000     0.0651100000     1.2701900000  0.00    0.0000000    0.0000000    0.0000000
H       -0.7927000000     1.0775900000     1.3492600000  0.00    0.0000000    0.0000000    0.0000000
H       -2.0153800000    -0.0536900000     1.9627000000  0.00    0.0000000    0.0000000    0.0000000
H       -0.4017700000    -0.6476400000     1.5191500000  0.00    0.0000000    0.0000000    0.0000000
20
E =    73.000000000000
C        2.1299200000    -0.5608700000    -0.1841100000  0.00    0.0000000    0.0000000    0.0000000
O        1.8941900000     0.6769100000    -0.6331600000  0.00    0.0000000    0.0000000    0.0000000
O        1.2702900000    -1.4072400000    -0.1426200000  0.00    0.0000000    0.0000000    0.0000000
C        3.5505800000    -0.7434500000     0.2509100000  0.00    0.0000000    0.0000000    0.0000000
H        4.2149200000    -0.5282700000    -0.5846900000  0.00    0.0000000    0.0000000    0.0000000
H        3.7771900000    -0.0308000000     1.0430300000  0.00    0.0000000    0.0000000    0.0000000
H        3.7031200000    -1.7575300000     0.6025700000  0.00    0.0000000    0.0000000    0.0000000
O       -0.9117100000     0.4050200000    -1.1969200000  0.00    0.0000000    0.0000000    0.0000000
H        0.9617700000     0.7346600000    -0.9046500000  0.00    0.0000000    0.0000000    0.0000000
C       -1.6430700000    -0.1801100000    -0.1332500000  0.00    0.0000000    0.0000000    0.0000000
C       -2.2248600000     0.8858700000    -0.9879000000  0.00    0.0000000    0.0000000    0.0000000
H       -2.9442800000     0.6345600000    -1.7566600000  0.00    0.0000000    0.0000000    0.0000000
C       -2.0988700000    -1.5375600000    -0.4126300000  0.00    0.0000000    0.0000000    0.0000000
N       -2.4864400000    -2.5964300000    -0.5990400000  0.00    0.0000000    0.0000000    0.0000000
C       -2.3396300000     2.2294300000    -0.4516700000  0.00    0.0000000    0.0000000    0.0000000
N       -2.4382500000     3.2891700000    -0.0290300000  0.00    0.0000000    0.0000000    0.0000000
C       -1.1858300000     0.0754600000     1.2739000000  0.00    0.0000000    0.0000000    0.0000000
H       -0.8116200000     1.0941100000     1.3582500000  0.00    0.0000000    0.0000000    0.0000000
H       -2.0222700000    -0.0574800000     1.9582500000  0.00    0.0000000    0.0000000    0.0000000
H       -0.3951500000    -0.6254700000     1.5294100000  0.00    0.0000000    0.0000000    0.0000000
20
E =    74.000000000000
C        2.1305200000    -0.5620700000    -0.1820000000  0.00    0.0000000    0.0000000    0.0000000
O        1.9047400000     0.6796300000    -0.6256800000  0.00    0.0000000    0.0000000    0.0000000
O        1.2628400000    -1.3999600000    -0.1395800000  0.00    0.0000000    0.0000000    0.0000000
C        3.5513400000    -0.7607100000     0.2456700000  0.00    0.0000000    0.0000000    0.0000000
H        4.2139100000    -0.5514600000    -0.5928700000  0.00    0.0000000    0.0000000    0.0000000
H        3.7899800000    -0.0522400000     1.0380500000  0.00    0.0000000    0.0000000    0.0000000
H        3.6943600000    -1.7772000000     0.5944800000  0.00    0.0000000    0.0000000    0.0000000
O       -0.9090700000     0.4177100000    -1.1901900000  0.00    0.0000000    0.0000000    0.0000000
H        0.9721600000     0.7467800000    -0.8939800000  0.00    0.0000000    0.0000000    0.0000000
C       -1.6426600000    -0.1723000000    -0.1306100000  0.00    0.0000000    0.0000000    0.0000000
C       -2.2269200000     0.8877500000    -0.9902000000  0.00    0.0000000    0.0000000    0.0000000
H       -2.9390800000     0.6294900000    -1.7630800000  0.00    0.0000000    0.0000000    0.0000000
C       -2.0822300000    -1.5343700000    -0.4124600000  0.00    0.0000000    0.0000000    0.0000000
N       -2.4337300000    -2.6077400000    -0.6079700000  0.00    0.0000000    0.0000000    0.0000000
C       -2.3581200000     2.2296500000    -0.4553000000  0.00    0.0000000    0.0000000    0.0000000
N       -2.4745600000     3.2873700000    -0.0324900000  0.00    0.0000000    0.0000000    0.0000000
C       -1.1939700000     0.0879300000     1.2782300000  0.00    0.0000000    0.0000000    0.0000000
H       -0.8338900000     1.1114400000     1.3646900000  0.00    0.0000000    0.0000000    0.0000000
H       -2.0309100000    -0.0571500000     1.9592900000  0.00    0.0000000    0.0000000    0.0000000
H       -0.3947100000    -0.6025600000     1.5360000000  0.00    0.0000000    0.0000000    0.0000000
20
E =    75.000000000000
C        2.1293800000    -0.5637000000    -0.1785600000  0.00    0.0000000    0.0000000    0.0000000
O        1.9136000000     0.6827800000    -0.6137600000  0.00    0.0000000    0.0000000    0.0000000
O        1.2536600000    -1.3931900000    -0.1362700000  0.00    0.0000000    0.0000000    0.0000000
C        3.5505100000    -0.7789600000     0.2399300000  0.00    0.0000000    0.0000000    0.0000000
H        4.2099800000    -0.5741900000    -0.6021500000  0.00    0.0000000    0.0000000    0.0000000
H        3.8016900000    -0.0756000000     1.0329600000  0.00    0.0000000    0.0000000    0.0000000
H        3.6848300000    -1.7980300000     0.5845100000  0.00    0.0000000    0.0000000    0.0000000
O       -0.8998800000     0.4373500000    -1.1844900000  0.00    0.0000000    0.0000000    0.0000000
H        0.9808700000     0.7604700000    -0.8785800000  0.00    0.0000000    0.0000000    0.0000000
C       -1.6317300000    -0.1658700000    -0.1314200000  0.00    0.0000000    0.0000000    0.0000000
C       -2.2268600000     0.8865600000    -0.9936800000  0.00    0.0000000    0.0000000    0.0000000
H       -2.9295600000     0.6182500000    -1.7721700000  0.00    0.0000000    0.0000000    0.0000000
C       -2.0499300000    -1.5342500000    -0.4166500000  0.00    0.0000000    0.0000000    0.0000000
N       -2.4031200000    -2.6050600000    -0.6077500000  0.00    0.0000000    0.0000000    0.0000000
C       -2.3822200000     2.2265600000    -0.4588200000  0.00    0.0000000    0.0000000    0.0000000
N       -2.5161400000     3.2826100000    -0.0372800000  0.00    0.0000000    0.0000000    0.0000000
C       -1.1989800000     0.1005700000     1.2815000000  0.00    0.0000000    0.0000000    0.0000000
H       -0.8547100000     1.1292300000     1.3713600000  0.00    0.0000000    0.0000000    0.0000000
H       -2.0393000000    -0.0570400000     1.9557600000  0.00    0.0000000    0.0000000    0.0000000
H       -0.3920800000    -0.5784900000     1.5455500000  0.00    0.0000000    0.0000000    0.0000000
20
E =    76.000000000000
C        2.1282400000    -0.5671400000    -0.1753000000  0.00    0.0000000    0.0000000    0.0000000
O        1.9213000000     0.6832200000    -0.6037000000  0.00    0.0000000    0.0000000    0.0000000
O        1.2454900000    -1.3890100000    -0.1321200000  0.00    0.0000000    0.0000000    0.0000000
C        3.5495200000    -0.7972800000     0.2342300000  0.00    0.0000000    0.0000000    0.0000000
H        4.2058200000    -0.5971300000    -0.6114500000  0.00    0.0000000    0.0000000    0.0000000
H        3.8125800000    -0.0985100000     1.0273700000  0.00    0.0000000    0.0000000    0.0000000
H        3.6756400000    -1.8185600000     0.5753600000  0.00    0.0000000    0.0000000    0.0000000
O       -0.8961300000     0.4516000000    -1.1770400000  0.00    0.0000000    0.0000000    0.0000000
H        0.9885600000     0.7699200000    -0.8651000000  0.00    0.0000000    0.0000000    0.0000000
C       -1.6283900000    -0.1572400000    -0.1275600000  0.00    0.0000000    0.0000000    0.0000000
C       -2.2283800000     0.8869500000    -0.9957500000  0.00    0.0000000    0.0000000    0.0000000
H       -2.9226500000     0.6092400000    -1.7782900000  0.00    0.0000000    0.0000000    0.0000000
C       -2.0290800000    -1.5298700000    -0.4155200000  0.00    0.0000000    0.0000000    0.0000000
N       -2.3528600000    -2.6103900000    -0.6201400000  0.00    0.0000000    0.0000000    0.0000000
C       -2.4030400000     2.2253500000    -0.4643400000  0.00    0.0000000    0.0000000    0.0000000
N       -2.5541800000     3.2800500000    -0.0449300000  0.00    0.0000000    0.0000000    0.0000000
C       -1.2044500000     0.1155100000     1.2863600000  0.00    0.0000000    0.0000000    0.0000000
H       -0.8726900000     1.1480900000     1.3757100000  0.00    0.0000000    0.0000000    0.0000000
H       -2.0448300000    -0.0513300000     1.9578200000  0.00    0.0000000    0.0000000    0.0000000
H       -0.3904700000    -0.5534800000     1.5543900000  0.00    0.0000000    0.0000000    0.0000000
20
E =    77.000000000000
C        2.1283600000    -0.5685800000    -0.1722900000  0.00    0.0000000    0.0000000    0.0000000
O        1.9312800000     0.6866800000    -0.5914200000  0.00    0.0000000    0.0000000    0.0000000
O        1.2378300000    -1.3821200000    -0.1297700000  0.00    0.0000000    0.0000000    0.0000000
C        3.5496300000    -0.8157100000     0.2278900000  0.00    0.0000000    0.0000000    0.0000000
H        4.2029100000    -0.6185400000    -0.6207600000  0.00    0.0000000    0.0000000    0.0000000
H        3.8249900000    -0.1236000000     1.0228200000  0.00    0.0000000    0.0000000    0.0000000
H        3.6668900000    -1.8400800000     0.5632300000  0.00    0.0000000    0.0000000    0.0000000
O       -0.8876100000     0.4711700000    -1.1728000000  0.00    0.0000000    0.0000000    0.0000000
H        0.9986300000     0.7838900000    -0.8495900000  0.00    0.0000000    0.0000000    0.0000000
C       -1.6178600000    -0.1506600000    -0.1297000000  0.00    0.0000000    0.0000000    0.0000000
C       -2.2283400000     0.8859300000    -1.0001900000  0.00    0.0000000    0.0000000    0.0000000
H       -2.9130600000     0.5987200000    -1.7878600000  0.00    0.0000000    0.0000000    0.0000000
C       -1.9996700000    -1.5288400000    -0.4181900000  0.00    0.0000000    0.0000000    0.0000000
N       -2.3290900000    -2.6066000000    -0.6073700000  0.00    0.0000000    0.0000000    0.0000000
C       -2.4270500000     2.2214600000    -0.4683900000  0.00    0.0000000    0.0000000    0.0000000
N       -2.5952500000     3.2738700000    -0.0497700000  0.00    0.0000000    0.0000000    0.0000000
C       -1.2091800000     0.1280900000     1.2881200000  0.00    0.0000000    0.0000000    0.0000000
H       -0.8942900000     1.1661600000     1.3810700000  0.00    0.0000000    0.0000000    0.0000000
H       -2.0523500000    -0.0525700000     1.9534600000  0.00    0.0000000    0.0000000    0.0000000
H       -0.3867700000    -0.5286700000     1.5615000000  0.00    0.0000000    0.0000000    0.0000000
20
E =    78.000000000000
C        2.1265900000    -0.5705900000    -0.1688100000  0.00    0.0000000    0.0000000    0.0000000
O        1.9387000000     0.6877700000    -0.5825200000  0.00    0.0000000    0.0000000    0.0000000
O        1.2285800000    -1.3756900000    -0.1227400000  0.00    0.0000000    0.0000000    0.0000000
C        3.5480400000    -0.8328500000     0.2206000000  0.00    0.0000000    0.0000000    0.0000000
H        4.1975600000    -0.6383900000    -0.6316000000  0.00    0.0000000    0.0000000    0.0000000
H        3.8353100000    -0.1471000000     1.0167400000  0.00    0.0000000    0.0000000    0.0000000
H        3.6575200000    -1.8596900000     0.5506700000  0.00    0.0000000    0.0000000    0.0000000
O       -0.8851400000     0.4833000000    -1.1654300000  0.00    0.0000000    0.0000000    0.0000000
H        1.0058900000     0.7939500000    -0.8359700000  0.00    0.0000000    0.0000000    0.0000000
C       -1.6156000000    -0.1423100000    -0.1250100000  0.00    0.0000000    0.0000000    0.0000000
C       -2.2297200000     0.8859800000    -1.0019900000  0.00    0.0000000    0.0000000    0.0000000
H       -2.9063500000     0.5905600000    -1.7933300000  0.00    0.0000000    0.0000000    0.0000000
C       -1.9806100000    -1.5245600000    -0.4144400000  0.00    0.0000000    0.0000000    0.0000000
N       -2.2766600000    -2.6139500000    -0.6195700000  0.00    0.0000000    0.0000000    0.0000000
C       -2.4457400000     2.2192700000    -0.4738200000  0.00    0.0000000    0.0000000    0.0000000
N       -2.6300900000     3.2695100000    -0.0566300000  0.00    0.0000000    0.0000000    0.0000000
C       -1.2145300000     0.1424800000     1.2930800000  0.00    0.0000000    0.0000000    0.0000000
H       -0.9087200000     1.1824100000     1.3840400000  0.00    0.0000000    0.0000000    0.0000000
H       -2.0571800000    -0.0438500000     1.9559300000  0.00    0.0000000    0.0000000    0.0000000
H       -0.3878600000    -0.5062600000     1.5707900000  0.00    0.0000000    0.0000000    0.0000000
20
E =    79.000000000000
C        2.1230600000    -0.5716500000    -0.1649300000  0.00    0.0000000    0.0000000    0.0000000
O        1.9456600000     0.6881900000    -0.5782200000  0.00    0.0000000    0.0000000    0.0000000
O        1.2166900000    -1.3671500000    -0.1105000000  0.00    0.0000000    0.0000000    0.0000000
C        3.5448200000    -0.8483500000     0.2130300000  0.00    0.0000000    0.0000000    0.0000000
H        4.1899700000    -0.6571900000    -0.6432600000  0.00    0.0000000    0.0000000    0.0000000
H        3.8439600000    -0.1674800000     1.0089700000  0.00    0.0000000    0.0000000    0.0000000
H        3.6471900000    -1.8769600000     0.5396000000  0.00    0.0000000    0.0000000    0.0000000
O       -0.8743900000     0.5022100000    -1.1582600000  0.00    0.0000000    0.0000000    0.0000000
H        1.0122500000     0.8044600000    -0.8254600000  0.00    0.0000000    0.0000000    0.0000000
C       -1.6006200000    -0.1384000000    -0.1236100000  0.00    0.0000000    0.0000000    0.0000000
C       -2.2278600000     0.8817600000    -1.0024200000  0.00    0.0000000    0.0000000    0.0000000
H       -2.8957000000     0.5759100000    -1.7976300000  0.00    0.0000000    0.0000000    0.0000000
C       -1.9435900000    -1.5255700000    -0.4203600000  0.00    0.0000000    0.0000000    0.0000000
N       -2.2543600000    -2.6040900000    -0.6280200000  0.00    0.0000000    0.0000000    0.0000000
C       -2.4676700000     2.2127700000    -0.4758700000  0.00    0.0000000    0.0000000    0.0000000
N       -2.6682100000     3.2615100000    -0.0623900000  0.00    0.0000000    0.0000000    0.0000000
C       -1.2170000000     0.1543900000     1.2986100000  0.00    0.0000000    0.0000000    0.0000000
H       -0.9256600000     1.1994500000     1.3906000000  0.00    0.0000000    0.0000000    0.0000000
H       -2.0643800000    -0.0406500000     1.9543100000  0.00    0.0000000    0.0000000    0.0000000
H       -0.3841600000    -0.4831600000     1.5857900000  0.00    0.0000000    0.0000000    0.0000000
20
E =    80.000000000000
C        2.1190600000    -0.5708100000    -0.1625000000  0.00    0.0000000    0.0000000    0.0000000
O        1.9533600000     0.6908800000    -0.5758800000  0.00    0.0000000    0.0000000    0.0000000
O        1.2039500000    -1.3557900000    -0.1012700000  0.00    0.0000000    0.0000000    0.0000000
C        3.5401200000    -0.8638800000     0.2060800000  0.00    0.0000000    0.0000000    0.0000000
H        4.1821400000    -0.6774400000    -0.6535400000  0.00    0.0000000    0.0000000    0.0000000
H        3.8515600000    -0.1881600000     1.0018600000  0.00    0.0000000    0.0000000    0.0000000
H        3.6333700000    -1.8945300000     0.5296100000  0.00    0.0000000    0.0000000    0.0000000
O       -0.8697500000     0.5159700000    -1.1530100000  0.00    0.0000000    0.0000000    0.0000000
H        1.0202600000     0.8171500000    -0.8185900000  0.00    0.0000000    0.0000000    0.0000000
C       -1.5968000000    -0.1291700000    -0.1226700000  0.00    0.0000000    0.0000000    0.0000000
C       -2.2253600000     0.8847000000    -1.0053400000  0.00    0.0000000    0.0000000    0.0000000
H       -2.8844000000     0.5728000000    -1.8050400000  0.00    0.0000000    0.0000000    0.0000000
C       -1.9272700000    -1.5179200000    -0.4177100000  0.00    0.0000000    0.0000000    0.0000000
N       -2.1963500000    -2.6160200000    -0.6220500000  0.00    0.0000000    0.0000000    0.0000000
C       -2.4825700000     2.2107200000    -0.4778600000  0.00    0.0000000    0.0000000    0.0000000
N       -2.7012200000     3.2553700000    -0.0622000000  0.00    0.0000000    0.0000000    0.0000000
C       -1.2222900000     0.1636600000     1.3010100000  0.00    0.0000000    0.0000000    0.0000000
H       -0.9408500000     1.2104300000     1.3963100000  0.00    0.0000000    0.0000000    0.0000000
H       -2.0710600000    -0.0412700000     1.9516100000  0.00    0.0000000    0.0000000    0.0000000
H       -0.3859100000    -0.4666800000     1.5911700000  0.00    0.0000000    0.0000000    0.0000000
20
E =    81.000000000000
C        2.1162800000    -0.5689300000    -0.1627300000  0.00    0.0000000    0.0000000    0.0000000
O        1.9621300000     0.6952700000    -0.5728600000  0.00    0.0000000    0.0000000    0.0000000
O        1.1935500000    -1.3441400000    -0.0991000000  0.00    0.0000000    0.0000000    0.0000000
C        3.5352300000    -0.8791200000     0.1988700000  0.00    0.0000000    0.0000000    0.0000000
H        4.1755100000    -0.6990400000    -0.6633600000  0.00    0.0000000    0.0000000    0.0000000
H        3.8583600000    -0.2088400000     0.9943900000  0.00    0.0000000    0.0000000    0.0000000
H        3.6173300000    -1.9115000000     0.5201400000  0.00    0.0000000    0.0000000    0.0000000
O       -0.8622500000     0.5358700000    -1.1451000000  0.00    0.0000000    0.0000000    0.0000000
H        1.0295800000     0.8323200000    -0.8116900000  0.00    0.0000000    0.0000000    0.0000000
C       -1.5850200000    -0.1252500000    -0.1215100000  0.00    0.0000000    0.0000000    0.0000000
C       -2.2270200000     0.8813100000    -1.0061600000  0.00    0.0000000    0.0000000    0.0000000
H       -2.8762700000     0.5631600000    -1.8116900000  0.00    0.0000000    0.0000000    0.0000000
C       -1.8841900000    -1.5238100000    -0.4194900000  0.00    0.0000000    0.0000000    0.0000000
N       -2.1660700000    -2.6108300000    -0.6197800000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5042300000     2.2043100000    -0.4784800000  0.00    0.0000000    0.0000000    0.0000000
N       -2.7299500000     3.2457600000    -0.0636600000  0.00    0.0000000    0.0000000    0.0000000
C       -1.2278500000     0.1745500000     1.3060800000  0.00    0.0000000    0.0000000    0.0000000
H       -0.9570900000     1.2238800000     1.4024000000  0.00    0.0000000    0.0000000    0.0000000
H       -2.0798000000    -0.0369000000     1.9497200000  0.00    0.0000000    0.0000000    0.0000000
H       -0.3882200000    -0.4480700000     1.6040100000  0.00    0.0000000    0.0000000    0.0000000
20
E =    82.000000000000
C        2.1227400000    -0.5722800000    -0.1651500000  0.00    0.0000000    0.0000000    0.0000000
O        1.9754900000     0.6866900000    -0.5933900000  0.00    0.0000000    0.0000000    0.0000000
O        1.1937500000    -1.3382700000    -0.0803800000  0.00    0.0000000    0.0000000    0.0000000
C        3.5421200000    -0.8888900000     0.1883700000  0.00    0.0000000    0.0000000    0.0000000
H        4.1779500000    -0.7192900000    -0.6792200000  0.00    0.0000000    0.0000000    0.0000000
H        3.8744000000    -0.2150200000     0.9770400000  0.00    0.0000000    0.0000000    0.0000000
H        3.6195500000    -1.9189700000     0.5173500000  0.00    0.0000000    0.0000000    0.0000000
O       -0.8618200000     0.5435400000    -1.1316100000  0.00    0.0000000    0.0000000    0.0000000
H        1.0412700000     0.8282100000    -0.8223700000  0.00    0.0000000    0.0000000    0.0000000
C       -1.5891000000    -0.1183600000    -0.1120800000  0.00    0.0000000    0.0000000    0.0000000
C       -2.2271800000     0.8838400000    -1.0026200000  0.00    0.0000000    0.0000000    0.0000000
H       -2.8693400000     0.5599700000    -1.8113800000  0.00    0.0000000    0.0000000    0.0000000
C       -1.8830700000    -1.5146900000    -0.4140200000  0.00    0.0000000    0.0000000    0.0000000
N       -2.1304900000    -2.6120300000    -0.6287100000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5176000000     2.2050100000    -0.4791500000  0.00    0.0000000    0.0000000    0.0000000
N       -2.7633300000     3.2448700000    -0.0678400000  0.00    0.0000000    0.0000000    0.0000000
C       -1.2395200000     0.1822300000     1.3165200000  0.00    0.0000000    0.0000000    0.0000000
H       -0.9814900000     1.2347500000     1.4153400000  0.00    0.0000000    0.0000000    0.0000000
H       -2.0911600000    -0.0406900000     1.9570100000  0.00    0.0000000    0.0000000    0.0000000
H       -0.3931700000    -0.4306200000     1.6163000000  0.00    0.0000000    0.0000000    0.0000000
20
E =    83.000000000000
C        2.1326400000    -0.5715200000    -0.1650800000  0.00    0.0000000    0.0000000    0.0000000
O        1.9933000000     0.6814500000    -0.6135500000  0.00    0.0000000    0.0000000    0.0000000
O        1.1966000000    -1.3264000000    -0.0552300000  0.00    0.0000000    0.0000000    0.0000000
C        3.5531700000    -0.8966900000     0.1764800000  0.00    0.0000000    0.0000000    0.0000000
H        4.1819300000    -0.7402300000    -0.6988600000  0.00    0.0000000    0.0000000    0.0000000
H        3.8987000000    -0.2182200000     0.9557800000  0.00    0.0000000    0.0000000    0.0000000
H        3.6254100000    -1.9242300000     0.5147000000  0.00    0.0000000    0.0000000    0.0000000
O       -0.8529900000     0.5546200000    -1.1168700000  0.00    0.0000000    0.0000000    0.0000000
H        1.0572400000     0.8290700000    -0.8311100000  0.00    0.0000000    0.0000000    0.0000000
C       -1.5865500000    -0.1140700000    -0.1071000000  0.00    0.0000000    0.0000000    0.0000000
C       -2.2223000000     0.8852300000    -1.0029900000  0.00    0.0000000    0.0000000    0.0000000
H       -2.8528400000     0.5574100000    -1.8194700000  0.00    0.0000000    0.0000000    0.0000000
C       -1.8770500000    -1.5105400000    -0.4127400000  0.00    0.0000000    0.0000000    0.0000000
N       -2.1440500000    -2.6027200000    -0.6226200000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5302600000     2.2027900000    -0.4802000000  0.00    0.0000000    0.0000000    0.0000000
N       -2.7911200000     3.2389900000    -0.0687300000  0.00    0.0000000    0.0000000    0.0000000
C       -1.2552600000     0.1851200000     1.3262500000  0.00    0.0000000    0.0000000    0.0000000
H       -1.0170200000     1.2417200000     1.4340300000  0.00    0.0000000    0.0000000    0.0000000
H       -2.1089100000    -0.0571300000     1.9575900000  0.00    0.0000000    0.0000000    0.0000000
H       -0.4006700000    -0.4146800000     1.6297300000  0.00    0.0000000    0.0000000    0.0000000
20
E =    84.000000000000
C        2.1373800000    -0.5715800000    -0.1616200000  0.00    0.0000000    0.0000000    0.0000000
O        2.0008200000     0.6782600000    -0.6182800000  0.00    0.0000000    0.0000000    0.0000000
O        1.1976500000    -1.3183000000    -0.0332700000  0.00    0.0000000    0.0000000    0.0000000
C        3.5605300000    -0.9047800000     0.1617600000  0.00    0.0000000    0.0000000    0.0000000
H        4.1759400000    -0.7676400000    -0.7269400000  0.00    0.0000000    0.0000000    0.0000000
H        3.9260600000    -0.2177500000     0.9249400000  0.00    0.0000000    0.0000000    0.0000000
H        3.6287300000    -1.9281000000     0.5137900000  0.00    0.0000000    0.0000000    0.0000000
O       -0.8511400000     0.5594600000    -1.1022700000  0.00    0.0000000    0.0000000    0.0000000
H        1.0633100000     0.8304300000    -0.8257500000  0.00    0.0000000    0.0000000    0.0000000
C       -1.5939900000    -0.1101500000    -0.0995800000  0.00    0.0000000    0.0000000    0.0000000
C       -2.2217400000     0.8884500000    -1.0019000000  0.00    0.0000000    0.0000000    0.0000000
H       -2.8440500000     0.5605700000    -1.8245600000  0.00    0.0000000    0.0000000    0.0000000
C       -1.8730300000    -1.5080400000    -0.4096100000  0.00    0.0000000    0.0000000    0.0000000
N       -2.1116900000    -2.6068300000    -0.6290700000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5330900000     2.2065100000    -0.4830800000  0.00    0.0000000    0.0000000    0.0000000
N       -2.7919900000     3.2441600000    -0.0756200000  0.00    0.0000000    0.0000000    0.0000000
C       -1.2751700000     0.1881000000     1.3366600000  0.00    0.0000000    0.0000000    0.0000000
H       -1.0473100000     1.2461100000     1.4492500000  0.00    0.0000000    0.0000000    0.0000000
H       -2.1301900000    -0.0640500000     1.9617500000  0.00    0.0000000    0.0000000    0.0000000
H       -0.4170600000    -0.4048100000     1.6433800000  0.00    0.0000000    0.0000000    0.0000000
20
E =    85.000000000000
C        2.1415400000    -0.5706700000    -0.1554300000  0.00    0.0000000    0.0000000    0.0000000
O        2.0104300000     0.6771200000    -0.6191600000  0.00    0.0000000    0.0000000    0.0000000
O        1.1959600000    -1.3062100000    -0.0039000000  0.00    0.0000000    0.0000000    0.0000000
C        3.5670700000    -0.9169000000     0.1439900000  0.00    0.0000000    0.0000000    0.0000000
H        4.1671900000    -0.7918500000    -0.7563200000  0.00    0.0000000    0.0000000    0.0000000
H        3.9534600000    -0.2290700000     0.8955500000  0.00    0.0000000    0.0000000    0.0000000
H        3.6315800000    -1.9381600000     0.5014500000  0.00    0.0000000    0.0000000    0.0000000
O       -0.8402800000     0.5687200000    -1.0888500000  0.00    0.0000000    0.0000000    0.0000000
H        1.0709500000     0.8376200000    -0.8119100000  0.00    0.0000000    0.0000000    0.0000000
C       -1.5896800000    -0.1061800000    -0.0950700000  0.00    0.0000000    0.0000000    0.0000000
C       -2.2138100000     0.8897200000    -1.0030400000  0.00    0.0000000    0.0000000    0.0000000
H       -2.8256200000     0.5586600000    -1.8324800000  0.00    0.0000000    0.0000000    0.0000000
C       -1.8616200000    -1.5047000000    -0.4086000000  0.00    0.0000000    0.0000000    0.0000000
N       -2.1101300000    -2.5998700000    -0.6261900000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5401200000     2.2055400000    -0.4865500000  0.00    0.0000000    0.0000000    0.0000000
N       -2.8162700000     3.2408500000    -0.0817300000  0.00    0.0000000    0.0000000    0.0000000
C       -1.2894300000     0.1928600000     1.3452300000  0.00    0.0000000    0.0000000    0.0000000
H       -1.0686500000     1.2518500000     1.4611500000  0.00    0.0000000    0.0000000    0.0000000
H       -2.1506200000    -0.0638400000     1.9598600000  0.00    0.0000000    0.0000000    0.0000000
H       -0.4319500000    -0.3955000000     1.6619900000  0.00    0.0000000    0.0000000    0.0000000
20
E =    86.000000000000
C        2.1453000000    -0.5719000000    -0.1505700000  0.00    0.0000000    0.0000000    0.0000000
O        2.0192400000     0.6763300000    -0.6140700000  0.00    0.0000000    0.0000000    0.0000000
O        1.1961800000    -1.2983500000     0.0116500000  0.00    0.0000000    0.0000000    0.0000000
C        3.5707000000    -0.9319400000     0.1308500000  0.00    0.0000000    0.0000000    0.0000000
H        4.1558100000    -0.8316300000    -0.7837500000  0.00    0.0000000    0.0000000    0.0000000
H        3.9813300000    -0.2358900000     0.8628000000  0.00    0.0000000    0.0000000    0.0000000
H        3.6271800000    -1.9487300000     0.5042100000  0.00    0.0000000    0.0000000    0.0000000
O       -0.8370400000     0.5793100000    -1.0763900000  0.00    0.0000000    0.0000000    0.0000000
H        1.0802000000     0.8439100000    -0.7996400000  0.00    0.0000000    0.0000000    0.0000000
C       -1.5924200000    -0.0993800000    -0.0897700000  0.00    0.0000000    0.0000000    0.0000000
C       -2.2127100000     0.8938500000    -1.0032700000  0.00    0.0000000    0.0000000    0.0000000
H       -2.8150900000     0.5602700000    -1.8384400000  0.00    0.0000000    0.0000000    0.0000000
C       -1.8529800000    -1.4993500000    -0.4070700000  0.00    0.0000000    0.0000000    0.0000000
N       -2.0819200000    -2.5988500000    -0.6325200000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5482100000     2.2079400000    -0.4890600000  0.00    0.0000000    0.0000000    0.0000000
N       -2.8248800000     3.2420100000    -0.0843600000  0.00    0.0000000    0.0000000    0.0000000
C       -1.3047400000     0.1998000000     1.3526200000  0.00    0.0000000    0.0000000    0.0000000
H       -1.0971400000     1.2615600000     1.4727800000  0.00    0.0000000    0.0000000    0.0000000
H       -2.1667700000    -0.0692100000     1.9613900000  0.00    0.0000000    0.0000000    0.0000000
H       -0.4420300000    -0.3797700000     1.6726000000  0.00    0.0000000    0.0000000    0.0000000
20
E =    87.000000000000
C        2.1506200000    -0.5714100000    -0.1472300000  0.00    0.0000000    0.0000000    0.0000000
O        2.0354500000     0.6671400000    -0.6442800000  0.00    0.0000000    0.0000000    0.0000000
O        1.1915300000    -1.2812700000     0.0581200000  0.00    0.0000000    0.0000000    0.0000000
C        3.5764100000    -0.9416200000     0.1185700000  0.00    0.0000000    0.0000000    0.0000000
H        4.1553900000    -0.8351900000    -0.7947100000  0.00    0.0000000    0.0000000    0.0000000
H        3.9915200000    -0.2555800000     0.8530200000  0.00    0.0000000    0.0000000    0.0000000
H        3.6326400000    -1.9592000000     0.4855600000  0.00    0.0000000    0.0000000    0.0000000
O       -0.8287400000     0.5894700000    -1.0623500000  0.00    0.0000000    0.0000000    0.0000000
H        1.0927000000     0.8438700000    -0.8083800000  0.00    0.0000000    0.0000000    0.0000000
C       -1.5904900000    -0.0954400000    -0.0850100000  0.00    0.0000000    0.0000000    0.0000000
C       -2.2068100000     0.8962800000    -1.0030000000  0.00    0.0000000    0.0000000    0.0000000
H       -2.7993100000     0.5613800000    -1.8448300000  0.00    0.0000000    0.0000000    0.0000000
C       -1.8407700000    -1.4960100000    -0.4082300000  0.00    0.0000000    0.0000000    0.0000000
N       -2.0683900000    -2.5942100000    -0.6366900000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5554800000     2.2075600000    -0.4897800000  0.00    0.0000000    0.0000000    0.0000000
N       -2.8480900000     3.2393200000    -0.0876400000  0.00    0.0000000    0.0000000    0.0000000
C       -1.3210200000     0.2028700000     1.3615200000  0.00    0.0000000    0.0000000    0.0000000
H       -1.1164600000     1.2640200000     1.4842600000  0.00    0.0000000    0.0000000    0.0000000
H       -2.1893900000    -0.0673000000     1.9598000000  0.00    0.0000000    0.0000000    0.0000000
H       -0.4613100000    -0.3746900000     1.6912800000  0.00    0.0000000    0.0000000    0.0000000
20
E =    88.000000000000
C        2.1577400000    -0.5718500000    -0.1464900000  0.00    0.0000000    0.0000000    0.0000000
O        2.0395900000     0.6685100000    -0.6274500000  0.00    0.0000000    0.0000000    0.0000000
O        1.2050800000    -1.2802600000     0.0398500000  0.00    0.0000000    0.0000000    0.0000000
C        3.5822900000    -0.9509900000     0.1112200000  0.00    0.0000000    0.0000000    0.0000000
H        4.1504400000    -0.8591800000    -0.8148400000  0.00    0.0000000    0.0000000    0.0000000
H        4.0176400000    -0.2613800000     0.8347700000  0.00    0.0000000    0.0000000    0.0000000
H        3.6325500000    -1.9682500000     0.4828400000  0.00    0.0000000    0.0000000    0.0000000
O       -0.8200800000     0.6017400000    -1.0461200000  0.00    0.0000000    0.0000000    0.0000000
H        1.1035000000     0.8453300000    -0.8079700000  0.00    0.0000000    0.0000000    0.0000000
C       -1.5885200000    -0.0895300000    -0.0789300000  0.00    0.0000000    0.0000000    0.0000000
C       -2.2011900000     0.8981300000    -1.0039500000  0.00    0.0000000    0.0000000    0.0000000
H       -2.7801800000     0.5584200000    -1.8535900000  0.00    0.0000000    0.0000000    0.0000000
C       -1.8275300000    -1.4912900000    -0.4051600000  0.00    0.0000000    0.0000000    0.0000000
N       -2.0493900000    -2.5904000000    -0.6343200000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5683900000     2.2062000000    -0.4944600000  0.00    0.0000000    0.0000000    0.0000000
N       -2.8760700000     3.2349200000    -0.0955700000  0.00    0.0000000    0.0000000    0.0000000
C       -1.3392700000     0.2091200000     1.3712500000  0.00    0.0000000    0.0000000    0.0000000
H       -1.1425300000     1.2717000000     1.4984600000  0.00    0.0000000    0.0000000    0.0000000
H       -2.2149000000    -0.0666800000     1.9573800000  0.00    0.0000000    0.0000000    0.0000000
H       -0.4807800000    -0.3642900000     1.7130700000  0.00    0.0000000    0.0000000    0.0000000
20
E =    89.000000000000
C        2.1626200000    -0.5709400000    -0.1465700000  0.00    0.0000000    0.0000000    0.0000000
O        2.0558700000     0.6685600000    -0.6402800000  0.00    0.0000000    0.0000000    0.0000000
O        1.1955000000    -1.2650000000     0.0768900000  0.00    0.0000000    0.0000000    0.0000000
C        3.5872200000    -0.9611000000     0.0980700000  0.00    0.0000000    0.0000000    0.0000000
H        4.1498500000    -0.8903200000    -0.8326500000  0.00    0.0000000    0.0000000    0.0000000
H        4.0324200000    -0.2616000000     0.8060000000  0.00    0.0000000    0.0000000    0.0000000
H        3.6291500000    -1.9720600000     0.4910300000  0.00    0.0000000    0.0000000    0.0000000
O       -0.8172100000     0.6123000000    -1.0354000000  0.00    0.0000000    0.0000000    0.0000000
H        1.1107700000     0.8589000000    -0.7862300000  0.00    0.0000000    0.0000000    0.0000000
C       -1.5895800000    -0.0860400000    -0.0768600000  0.00    0.0000000    0.0000000    0.0000000
C       -2.2000300000     0.8996300000    -1.0051200000  0.00    0.0000000    0.0000000    0.0000000
H       -2.7692500000     0.5584900000    -1.8599800000  0.00    0.0000000    0.0000000    0.0000000
C       -1.8150200000    -1.4890100000    -0.4080700000  0.00    0.0000000    0.0000000    0.0000000
N       -2.0227800000    -2.5904000000    -0.6428100000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5771000000     2.2044100000    -0.4966500000  0.00    0.0000000    0.0000000    0.0000000
N       -2.8864800000     3.2309400000    -0.0973500000  0.00    0.0000000    0.0000000    0.0000000
C       -1.3542000000     0.2104700000     1.3752100000  0.00    0.0000000    0.0000000    0.0000000
H       -1.1664100000     1.2743500000     1.5062900000  0.00    0.0000000    0.0000000    0.0000000
H       -2.2314700000    -0.0741800000     1.9539800000  0.00    0.0000000    0.0000000    0.0000000
H       -0.4938700000    -0.3573900000     1.7204900000  0.00    0.0000000    0.0000000    0.0000000
20
E =    90.000000000000
C        2.1620200000    -0.5669300000    -0.1314200000  0.00    0.0000000    0.0000000    0.0000000
O        2.0587400000     0.6697700000    -0.6316300000  0.00    0.0000000    0.0000000    0.0000000
O        1.1985100000    -1.2539900000     0.0964400000  0.00    0.0000000    0.0000000    0.0000000
C        3.5869300000    -0.9709300000     0.0917000000  0.00    0.0000000    0.0000000    0.0000000
H        4.1306200000    -0.9177100000    -0.8524400000  0.00    0.0000000    0.0000000    0.0000000
H        4.0569600000    -0.2704900000     0.7829900000  0.00    0.0000000    0.0000000    0.0000000
H        3.6267600000    -1.9774600000     0.4906000000  0.00    0.0000000    0.0000000    0.0000000
O       -0.8085300000     0.6239700000    -1.0234900000  0.00    0.0000000    0.0000000    0.0000000
H        1.1222700000     0.8615900000    -0.7893200000  0.00    0.0000000    0.0000000    0.0000000
C       -1.5851800000    -0.0821000000    -0.0742700000  0.00    0.0000000    0.0000000    0.0000000
C       -2.1932400000     0.9019800000    -1.0060000000  0.00    0.0000000    0.0000000    0.0000000
H       -2.7526600000     0.5595500000    -1.8668300000  0.00    0.0000000    0.0000000    0.0000000
C       -1.7970500000    -1.4856000000    -0.4123000000  0.00    0.0000000    0.0000000    0.0000000
N       -1.9980500000    -2.5861900000    -0.6535400000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5842400000     2.2035200000    -0.4986800000  0.00    0.0000000    0.0000000    0.0000000
N       -2.9136100000     3.2273500000    -0.1029800000  0.00    0.0000000    0.0000000    0.0000000
C       -1.3672800000     0.2132300000     1.3810000000  0.00    0.0000000    0.0000000    0.0000000
H       -1.1974200000     1.2800300000     1.5175200000  0.00    0.0000000    0.0000000    0.0000000
H       -2.2453300000    -0.0874100000     1.9513800000  0.00    0.0000000    0.0000000    0.0000000
H       -0.5002300000    -0.3421900000     1.7312500000  0.00    0.0000000    0.0000000    0.0000000
20
E =    91.000000000000
C        2.1688700000    -0.5676500000    -0.1318100000  0.00    0.0000000    0.0000000    0.0000000
O        2.0717000000     0.6650200000    -0.6415800000  0.00    0.0000000    0.0000000    0.0000000
O        1.1977000000    -1.2406300000     0.1237800000  0.00    0.0000000    0.0000000    0.0000000
C        3.5910400000    -0.9823600000     0.0790800000  0.00    0.0000000    0.0000000    0.0000000
H        4.1253100000    -0.9300100000    -0.8652700000  0.00    0.0000000    0.0000000    0.0000000
H        4.0682100000    -0.2879300000     0.7658300000  0.00    0.0000000    0.0000000    0.0000000
H        3.6283800000    -1.9884700000     0.4797100000  0.00    0.0000000    0.0000000    0.0000000
O       -0.8009700000     0.6390900000    -1.0066000000  0.00    0.0000000    0.0000000    0.0000000
H        1.1273800000     0.8711600000    -0.7703900000  0.00    0.0000000    0.0000000    0.0000000
C       -1.5842600000    -0.0761100000    -0.0694900000  0.00    0.0000000    0.0000000    0.0000000
C       -2.1897800000     0.9032800000    -1.0085300000  0.00    0.0000000    0.0000000    0.0000000
H       -2.7323400000     0.5552700000    -1.8790800000  0.00    0.0000000    0.0000000    0.0000000
C       -1.7808700000    -1.4803500000    -0.4138400000  0.00    0.0000000    0.0000000    0.0000000
N       -1.9686100000    -2.5822200000    -0.6628400000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5998400000     2.2008100000    -0.5048900000  0.00    0.0000000    0.0000000    0.0000000
N       -2.9273400000     3.2222000000    -0.1094200000  0.00    0.0000000    0.0000000    0.0000000
C       -1.3852700000     0.2174700000     1.3889800000  0.00    0.0000000    0.0000000    0.0000000
H       -1.2306800000     1.2852300000     1.5303900000  0.00    0.0000000    0.0000000    0.0000000
H       -2.2642200000    -0.0965200000     1.9498100000  0.00    0.0000000    0.0000000    0.0000000
H       -0.5144200000    -0.3272900000     1.7461700000  0.00    0.0000000    0.0000000    0.0000000
20
E =    92.000000000000
C        2.1699200000    -0.5611000000    -0.1221200000  0.00    0.0000000    0.0000000    0.0000000
O        2.0736600000     0.6638600000    -0.6508700000  0.00    0.0000000    0.0000000    0.0000000
O        1.1998000000    -1.2290200000     0.1407000000  0.00    0.0000000    0.0000000    0.0000000
C        3.5916500000    -0.9764600000     0.0928100000  0.00    0.0000000    0.0000000    0.0000000
H        4.1203500000    -0.9573000000    -0.8596600000  0.00    0.0000000    0.0000000    0.0000000
H        4.0800200000    -0.2627400000     0.7554800000  0.00    0.0000000    0.0000000    0.0000000
H        3.6244400000    -1.9721400000     0.5213500000  0.00    0.0000000    0.0000000    0.0000000
O       -0.7990900000     0.6426400000    -1.0081500000  0.00    0.0000000    0.0000000    0.0000000
H        1.1332300000     0.8669600000    -0.7872700000  0.00    0.0000000    0.0000000    0.0000000
C       -1.5843200000    -0.0781700000    -0.0774500000  0.00    0.0000000    0.0000000    0.0000000
C       -2.1858800000     0.9103600000    -1.0090000000  0.00    0.0000000    0.0000000    0.0000000
H       -2.7291500000     0.5717600000    -1.8816700000  0.00    0.0000000    0.0000000    0.0000000
C       -1.7834100000    -1.4793400000    -0.4322200000  0.00    0.0000000    0.0000000    0.0000000
N       -1.9733700000    -2.5787200000    -0.6882800000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5947400000     2.2035900000    -0.4950800000  0.00    0.0000000    0.0000000    0.0000000
N       -2.9341900000     3.2202100000    -0.0926300000  0.00    0.0000000    0.0000000    0.0000000
C       -1.3880900000     0.2036300000     1.3833800000  0.00    0.0000000    0.0000000    0.0000000
H       -1.2250300000     1.2690300000     1.5319500000  0.00    0.0000000    0.0000000    0.0000000
H       -2.2720300000    -0.1062500000     1.9383700000  0.00    0.0000000    0.0000000    0.0000000
H       -0.5237800000    -0.3507900000     1.7403700000  0.00    0.0000000    0.0000000    0.0000000
20
E =    93.000000000000
C        2.1723700000    -0.5594200000    -0.1231500000  0.00    0.0000000    0.0000000    0.0000000
O        2.0763500000     0.6585100000    -0.6685000000  0.00    0.0000000    0.0000000    0.0000000
O        1.2023000000    -1.2283300000     0.1375800000  0.00    0.0000000    0.0000000    0.0000000
C        3.5936000000    -0.9652500000     0.1137200000  0.00    0.0000000    0.0000000    0.0000000
H        4.1351800000    -0.9501700000    -0.8310600000  0.00    0.0000000    0.0000000    0.0000000
H        4.0682200000    -0.2437300000     0.7774800000  0.00    0.0000000    0.0000000    0.0000000
H        3.6269400000    -1.9569700000     0.5510300000  0.00    0.0000000    0.0000000    0.0000000
O       -0.7988600000     0.6499000000    -1.0078400000  0.00    0.0000000    0.0000000    0.0000000
H        1.1361600000     0.8573300000    -0.8134300000  0.00    0.0000000    0.0000000    0.0000000
C       -1.5863600000    -0.0801700000    -0.0863700000  0.00    0.0000000    0.0000000    0.0000000
C       -2.1853200000     0.9192300000    -1.0081100000  0.00    0.0000000    0.0000000    0.0000000
H       -2.7277900000     0.5910400000    -1.8852700000  0.00    0.0000000    0.0000000    0.0000000
C       -1.7856600000    -1.4772700000    -0.4570500000  0.00    0.0000000    0.0000000    0.0000000
N       -1.9747600000    -2.5738600000    -0.7256900000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5922900000     2.2076700000    -0.4805800000  0.00    0.0000000    0.0000000    0.0000000
N       -2.9276300000     3.2213100000    -0.0676400000  0.00    0.0000000    0.0000000    0.0000000
C       -1.3933000000     0.1852000000     1.3780000000  0.00    0.0000000    0.0000000    0.0000000
H       -1.2252400000     1.2481700000     1.5382100000  0.00    0.0000000    0.0000000    0.0000000
H       -2.2808400000    -0.1258600000     1.9265600000  0.00    0.0000000    0.0000000    0.0000000
H       -0.5330900000    -0.3773300000     1.7321300000  0.00    0.0000000    0.0000000    0.0000000
20
E =    94.000000000000
C        2.1742900000    -0.5546200000    -0.1172300000  0.00    0.0000000    0.0000000    0.0000000
O        2.0815400000     0.6659500000    -0.6563800000  0.00    0.0000000    0.0000000    0.0000000
O        1.2028100000    -1.2262400000     0.1311000000  0.00    0.0000000    0.0000000    0.0000000
C        3.5939100000    -0.9603500000     0.1282000000  0.00    0.0000000    0.0000000    0.0000000
H        4.1371000000    -0.9566900000    -0.8164900000  0.00    0.0000000    0.0000000    0.0000000
H        4.0693100000    -0.2324800000     0.7849700000  0.00    0.0000000    0.0000000    0.0000000
H        3.6239100000    -1.9482900000     0.5751700000  0.00    0.0000000    0.0000000    0.0000000
O       -0.7934100000     0.6655400000    -1.0033000000  0.00    0.0000000    0.0000000    0.0000000
H        1.1423600000     0.8644100000    -0.8077900000  0.00    0.0000000    0.0000000    0.0000000
C       -1.5842200000    -0.0802700000    -0.0972200000  0.00    0.0000000    0.0000000    0.0000000
C       -2.1808800000     0.9292200000    -1.0093300000  0.00    0.0000000    0.0000000    0.0000000
H       -2.7160400000     0.6106700000    -1.8945100000  0.00    0.0000000    0.0000000    0.0000000
C       -1.7761100000    -1.4729200000    -0.4882800000  0.00    0.0000000    0.0000000    0.0000000
N       -1.9601000000    -2.5663200000    -0.7732500000  0.00    0.0000000    0.0000000    0.0000000
C       -2.5974700000     2.2084500000    -0.4670100000  0.00    0.0000000    0.0000000    0.0000000
N       -2.9423600000     3.2143500000    -0.0425600000  0.00    0.0000000    0.0000000    0.0000000
C       -1.4019200000     0.1659900000     1.3719100000  0.00    0.0000000    0.0000000    0.0000000
H       -1.2385500000     1.2272300000     1.5474700000  0.00    0.0000000    0.0000000    0.0000000
H       -2.2919600000    -0.1553800000     1.9104600000  0.00    0.0000000    0.0000000    0.0000000
H       -0.5422200000    -0.3982500000     1.7240700000  0.00    0.0000000    0.0000000    0.0000000
