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Supporting Information © Wiley-VCH 2006
69451 Weinheim, Germany
S1
Isolation and characterization of Sc2C2@C68: a metal-carbide
endofullerene with a non-IPR carbon cage**
Zhi-Qiang Shi,a Xin Wu,b Chun-Ru Wang,*,a Xin Lu, *,b Hisanori Shinohara*,c
a Institute of Chemistry, Chinese Academy of Sciences, Beijing 100080, China. E-mail: [email protected]. b State Key Laboratory of Physical Chemistry of Soild Surface & Center for Theoretical Chemistry, Departmental of Chemistry, Xiamen University, Xiamen 361005,CHINA. E-mail:[email protected]. Tel: +86-592-2181600; Fax: +86-592-2183047 c Department of Chemistry, Nagoya University, Nagoya, 464-8602, Japan. E-mail: [email protected]
Contents Table S1 Symmetry, relative energy (∆E, eV), HOMO-LUMO gap (∆G, eV) and total number of pentagon-pentagon ring fusions (Npp) for the hexaanions of non-IPR C70 isomers that having 21 unique C atoms predicted at the B3LYP/6-31G//PM3 level of theory.
Figure S1 Geometries of non-IPR C706− isomers having 21 unique C atoms.
Figure S2 HOMO of Sc2@C70.
Table S2 Symmetry, relative energy (∆E, eV), HOMO-LUMO gap (∆G, eV) and total number of pentagon-pentagon ring fusions (Npp) for the tetraanions of non-IPR C68 isomers that having 21 unique C atoms predicted at the PM3 level of theory.
Figure S3 Geometries of non-IPR C684− isomers having 21 unique C atoms.
I. Details of NMR calculations.
Table S3 13C NMR chemical shifts (δ, ppm)a of Sc2C2@C68 and Sc2@C70 predicted at the B3LYP/6-31G* level.
Figure S4 Geometries of Sc2@C70 1 and Sc2C2@C68 2 predicted at the B3LYP/6-31G* level of theory.
Figure S5 (a) Simulated and (b) experimental 13C NMR spectrum of Sc2C2@C68 2 predicted at the B3LYP/6-31G* level of theory.
II. Coordinates of Sc2@C70 and Sc2C2@C68 predicted at the PBE/DNP level of theory.
S2
Table S1 Symmetry, Relative energy (∆E, eV), HOMO-LUMO gap (∆G, eV) and total number of pentagon-pentagon ring fusions (Npp) for the hexaanions, tetraanions and dianions of non-IPR C70 isomers that having 21 unique C atoms predicted at the B3LYP/6-31G//PM3 level of theory. (The numerical order (#) of the isomers is based on the spiral algorithm). The data for the IPR-satisfying D5h C70 are also given. The geometries of these anions were optimized at the PM3 level.
6-70C
4-70C
2-70C No. Symmetry
∆E(eV) ∆G(eV) ∆E(eV) ∆G(eV) ∆E(eV) ∆G(eV) Npp
#62 C2v 11.06 2.00 12.57 0.99 14.72 1.01 14 #3783 C2v 7.96 2.34 9.39 1.04 11.19 0.94 10 #4912 C2v 6.58 1.20 6.74 1.48 8.84 0.95 7 #6108 C2v 2.58 2.56 4.44 1.09 6.27 1.03 6 #7032 C2v 3.41 2.60 5.01 0.48 6.05 0.73 6 #7114 C2v 5.70 1.95 6.05 1.25 7.18 0.91 6 #8143 C2v 2.25 1.57 3.97 1.12 2.76 1.06 5 #8149 D5h 0.00 1.40 0.00 0.87 0.00 0.63 0
a IPR-satisfying D5h C70.
#62 #3783 #4912
#6108 #7032 #7114 #8143
Fig. S1 Geometries of non-IPR C70
6− isomers having 21 unique C atoms.
S3
Figure S2 HOMO of Sc2@C70. The isodensity surface was produced by Material Studio. Table S2 Symmetry, Relative energy (∆E, eV), HOMO-LUMO gap (∆G, eV) and total number of pentagon-pentagon ring fusions (Npp) for the tetraanions of non-IPR C68 isomers that having 21 unique C atoms predicted at the PM3 level of theory. (The numerical order (#) of the isomers is based on the spiral algorithm).
Symmetry ∆E(eV) ∆G(eV) Npp
#494 C2V 9.59 3.24 9 #495 C2V 7.41 3.58 9 #647 C2V 9.70 2.80 10 #6073 C2V 0.00 3.98 2
#494 #495 #647 #6073 Fig. S2 PM3-optimized geometries of C68
4- isomers having 21 unique C atoms.
S4
I. Details of NMR calculations.
For the Sc2C2@C68 2 and Sc2@C70 1 (Fig. S4), NMR chemical shielding
tensors were evaluated employing the gauge-independent atomic orbital (GIAO)
method at the B3LYP/6-31G* level of theory. Based on the computed chemical
shielding tensors, theoretical 13C NMR chemical shifts were calculated relative to C60
and converted to the TMS (tetramethylsilane) scale using the experimental value for
C60 (142.5 ppm).[S1] The GIAO-B3LYP/6-31G* theory proved to be sufficiently
accurate in reproducing 13C NMR chemical shifts of fullerenes such as C60, C70, C76
and C78,[S2] and metallofullerenes such as Sc3N@C80.[S3] The computed 13C NMR
chemical shifts of Sc2C2@C68 2 and Sc2@C70 1 are given in Table S3, along with the
average data for Sc2C2@C68 2. The computed 13C NMR chemical shift range of ∆δ
=29.3 ppm (from 130.1 to 159.4 ppm) for Sc2@C70 1, is much larger than the
observed range of ∆δ =21.6 ppm (from 135.6 to 157.2 ppm) for the synthesized
Sc2C70. So far as its intramolecular dynamics is considered, 1 would display 5 13C
NMR signals ranging from 137.6 to 145.2 ppm (Table S3). On the contrary, the
computed 13C NMR chemical shift range is ∆δ =26.4 ppm (from 133.5 to 159.9 ppm
except that of the acetylide group) for Sc2C2@C68 2, very close to the observed one.
Based on the computed 13C NMR chemical shift, a simulated 13C NMR spectrum of 2
is given in Fig. S5, along with the experimental spectrum.
References in supporting information:
[S1] Taylor, R.; Hare, J. P.; Abdul-Sada, A. K.; Kroto, H. W. J. Chem. Soc.
Chem. Comm. 1990, 1423.
[S2] Sun, G.; Kertesz, M. J. Phys. Chem. A 2000, 104, 7398.
[S3] Duchamp, J. C.; Demortier, A.; Fletcher, K. R.; Dorn, D.; Iezzi, E. B.; Glass, T.; Dorn, H.
C. Chem. Phys. Lett. 2003, 375, 655.
S5
Table S3 13C NMR chemical shifts (ppm)a of Sc2C2@C68 and Sc2@C70 predicted at the B3LYP/6-31G* level.
Sc2@C70 1 Atomic Labelb
Sc2C2@C68 2
Static Averagec
1 153.84 145.6 142.0 2 142.29 141.4 139.3 3 143.17 144.4 143.8 4 141.78 159.4 145.2 5 146.03 130.1 137.6 6 144.67 144.7 7 143.80 148.5 8 144.76 135.9 9 146.99 136.6 10 145.51 141.0 11 141.66 140.5 12 138.85 137.1 13 133.54 154.2 14 147.14 133.2 15 159.91 151.8 16 148.49 140.2 17 147.23 133.6 18 140.11 140.9 19 150.11 133.9 20 144.31 145.1 21 154.21 135.4 22 234.73 a The 13C chemical shifts were computed relative to C60 and converted to the tetramethylsilane scale using the experimental value for C60 (δ = 142.5 ppm). b See figure S4 for the numerical label of the C atoms. c Due to intramolecular dynamics, the C70 cage of 1 would be D5h-symmetric, displaying only 5 13C NMR chemical shifts which can be estimated by averaging over the chemical shifts of the equivalent sites.
Figure S4 Geometries of Sc2@C70 1 and Sc2C2@C68 2 predicted at the B3LYP/6-31G* level. The C-C bond length in the Sc2C2 cluster is 1.25 Å. The nearest Sc-Ccage distance is 2.18 Å in 1 and 2.29 Å in 2a.
S6
160 155 150 145 140 135
(a)
δ /ppm
(b)
160 140145150 155 135δ /ppm
Impurity
Figure S5 (a) simulated and (b) experimental 13C NMR spectrum.
S7
II. Coordinates of Sc2@C70 and Sc2C2@C68 predicted at the PBE/DNP level. Sc2@C70 1 (This is 1 in Fig. 2) 1A1 C2v 0 1 C 0.000000 1.465910 3.286119 C 0.000000 -1.465910 3.286119 C 1.205810 0.720848 3.420712 C 1.205810 -0.720848 3.420712 C 3.212115 0.000000 2.441402 C 2.441608 1.157830 2.801392 C 2.441608 -1.157830 2.801392 C 3.960721 0.000000 1.224305 C 0.000000 -2.661378 2.420482 C 0.000000 -3.105288 -1.740429 C 0.000000 0.722082 -3.519999 C 0.000000 3.589666 -0.364780 C 0.000000 -3.589666 -0.364780 C 0.000000 -0.722082 -3.519999 C 0.000000 3.105288 -1.740429 C 0.000000 2.661378 2.420482 C 1.209246 -3.022403 1.761684 C 1.204114 -2.561780 -2.282434 C 1.204865 1.400589 -3.139718 C 1.210179 3.475138 0.390246 C -1.205810 0.720848 3.420712 C -1.209246 -3.022403 1.761684 C -1.204114 -2.561780 -2.282434 C -1.204865 1.400589 -3.139718 C -1.210179 3.475138 0.390246 C 1.210179 -3.475138 0.390246 C 1.204865 -1.400589 -3.139718 C 1.204114 2.561780 -2.282434 C 1.209246 3.022403 1.761684 C -1.205810 -0.720848 3.420712 C -1.210179 -3.475138 0.390246 C -1.204865 -1.400589 -3.139718 C -1.204114 2.561780 -2.282434 C -1.209246 3.022403 1.761684 C 3.221643 -2.319267 0.769194 C 3.274862 -1.454637 -1.974346 C 3.274862 1.454637 -1.974346 C 3.221643 2.319267 0.769194 C -3.212115 0.000000 2.441402 C -3.221643 -2.319267 0.769194
S8
C -3.274862 -1.454637 -1.974346 C -3.274862 1.454637 -1.974346 C -3.221643 2.319267 0.769194 C 2.445967 -2.296745 1.982828 C 2.444116 -2.563069 -1.544255 C 2.454218 0.708368 -2.925411 C 2.444627 3.030704 -0.209464 C -2.441608 1.157830 2.801392 C -2.445967 -2.296745 1.982828 C -2.444116 -2.563069 -1.544255 C -2.454218 0.708368 -2.925411 C -2.444627 3.030704 -0.209464 C 2.444627 -3.030704 -0.209464 C 2.454218 -0.708368 -2.925411 C 2.444116 2.563069 -1.544255 C 2.445967 2.296745 1.982828 C -2.441608 -1.157830 2.801392 C -2.444627 -3.030704 -0.209464 C -2.454218 -0.708368 -2.925411 C -2.444116 2.563069 -1.544255 C -2.445967 2.296745 1.982828 C 3.998101 -1.172935 0.379974 C 4.109415 -0.739716 -1.015409 C 4.109415 0.739716 -1.015409 C 3.998101 1.172935 0.379974 C -3.960721 0.000000 1.224305 C -3.998101 -1.172935 0.379974 C -4.109415 -0.739716 -1.015409 C -4.109415 0.739716 -1.015409 C -3.998101 1.172935 0.379974 Sc -2.108330 0.000000 -0.577086 Sc 2.108330 0.000000 -0.577086 Sc2@C70 1_TS 1A1 C2v Imaginary frequency= -58.2 cm-1 0 1 C 0.000000 1.493208 -3.255937 C 0.000000 -1.493208 -3.255937 C -1.203857 0.722160 -3.356868 C -1.203857 -0.722160 -3.356868 C -3.281876 0.000000 -2.452971 C -2.447730 1.154002 -2.768321 C -2.447730 -1.154002 -2.768321 C -4.133555 0.000000 -1.260184
S9
C 0.000000 -2.678518 -2.423263 C 0.000000 -3.116091 1.807704 C 0.000000 0.736974 3.514310 C 0.000000 3.557801 0.406664 C 0.000000 -3.557801 0.406664 C 0.000000 -0.736974 3.514310 C 0.000000 3.116091 1.807704 C 0.000000 2.678518 -2.423263 C -1.205471 -3.011291 -1.723540 C -1.207794 -2.591524 2.353476 C -1.208391 1.420567 3.198281 C -1.206785 3.452771 -0.348032 C 1.203857 0.722160 -3.356868 C 1.205471 -3.011291 -1.723540 C 1.207794 -2.591524 2.353476 C 1.208391 1.420567 3.198281 C 1.206785 3.452771 -0.348032 C -1.206785 -3.452771 -0.348032 C -1.208391 -1.420567 3.198281 C -1.207794 2.591524 2.353476 C -1.205471 3.011291 -1.723540 C 1.203857 -0.722160 -3.356868 C 1.206785 -3.452771 -0.348032 C 1.208391 -1.420567 3.198281 C 1.207794 2.591524 2.353476 C 1.205471 3.011291 -1.723540 C -3.236320 -2.318132 -0.733919 C -3.212557 -1.428108 1.976587 C -3.212557 1.428108 1.976587 C -3.236320 2.318132 -0.733919 C 3.281876 0.000000 -2.452971 C 3.236320 -2.318132 -0.733919 C 3.212557 -1.428108 1.976587 C 3.212557 1.428108 1.976587 C 3.236320 2.318132 -0.733919 C -2.438216 -2.300088 -1.945886 C -2.440073 -2.578776 1.598394 C -2.442286 0.701949 2.949410 C -2.444624 3.004766 0.254693 C 2.447730 1.154002 -2.768321 C 2.438216 -2.300088 -1.945886 C 2.440073 -2.578776 1.598394 C 2.442286 0.701949 2.949410 C 2.444624 3.004766 0.254693
S10
C -2.444624 -3.004766 0.254693 C -2.442286 -0.701949 2.949410 C -2.440073 2.578776 1.598394 C -2.438216 2.300088 -1.945886 C 2.447730 -1.154002 -2.768321 C 2.444624 -3.004766 0.254693 C 2.442286 -0.701949 2.949410 C 2.440073 2.578776 1.598394 C 2.438216 2.300088 -1.945886 C -4.061656 -1.184975 -0.382968 C -3.982220 -0.723319 0.994074 C -3.982220 0.723319 0.994074 C -4.061656 1.184975 -0.382968 C 4.133555 0.000000 -1.260184 C 4.061656 -1.184975 -0.382968 C 3.982220 -0.723319 0.994074 C 3.982220 0.723319 0.994074 C 4.061656 1.184975 -0.382968 Sc 2.141770 0.000000 -0.467085 Sc -2.141770 0.000000 -0.467085 Sc2C2@C68 2 1A C2 0 1 C -0.728142 4.250345 -1.025679 C 0.718450 4.221871 -1.015775 C -1.184399 4.139692 0.360628 C 1.178194 4.106262 0.359539 C -0.001187 4.080259 1.221603 C -1.184542 3.301438 -2.028418 C 1.175835 3.273191 -2.004417 C 0.003121 3.249255 2.390361 C -2.241510 3.226797 0.632622 C 2.252195 3.220001 0.633975 C -0.001924 2.750919 -2.684262 C -1.153881 2.453119 2.712247 C 1.162720 2.455914 2.711783 C -2.269061 2.435775 1.859679 C 2.281113 2.438312 1.862572 C -2.844887 2.422783 -0.410176 C 2.877593 2.433222 -0.408411 C -2.292091 2.401414 -1.748324 C 2.301774 2.395690 -1.734457 C 0.000244 1.442014 -3.296741
S11
C -0.716005 1.202493 3.313109 C 0.718989 1.204609 3.310873 C -2.985233 1.213159 1.600486 C 2.997664 1.217069 1.603760 C -3.351134 1.212906 0.204017 C 3.376279 1.224445 0.205207 C -2.330805 1.161897 -2.452040 C 2.339854 1.165003 -2.452462 C -1.227638 0.714946 -3.280000 C 1.230646 0.720820 -3.278151 C -1.463923 -0.001077 3.153002 C -2.646254 -0.003351 2.264382 C 1.463923 0.001077 3.153002 C -3.444251 -0.005100 -0.536176 C 2.646254 0.003351 2.264382 C -2.967048 -0.001687 -1.894051 C 3.444251 0.005100 -0.536176 C 2.967048 0.001687 -1.894051 C -1.230646 -0.720820 -3.278151 C 1.227638 -0.714946 -3.280000 C -2.339854 -1.165003 -2.452462 C 2.330805 -1.161897 -2.452040 C -3.376279 -1.224445 0.205207 C 3.351134 -1.212906 0.204017 C -2.997664 -1.217069 1.603760 C 2.985233 -1.213159 1.600486 C -0.718989 -1.204609 3.310873 C 0.716005 -1.202493 3.313109 C -0.000244 -1.442014 -3.296741 C -2.301774 -2.395690 -1.734457 C 2.292091 -2.401414 -1.748324 C -2.877593 -2.433222 -0.408411 C 2.844887 -2.422783 -0.410176 C -2.281113 -2.438312 1.862572 C 2.269061 -2.435775 1.859679 C -1.162720 -2.455914 2.711783 C 1.153881 -2.453119 2.712247 C 0.001924 -2.750919 -2.684262 C -2.252195 -3.220001 0.633975 C 2.241510 -3.226797 0.632622 C -0.003121 -3.249255 2.390361 C -1.175835 -3.273191 -2.004417 C 1.184542 -3.301438 -2.028418 C 0.001187 -4.080259 1.221603
S12
C -1.178194 -4.106262 0.359539 C 1.184399 -4.139692 0.360628 C -0.718450 -4.221871 -1.015775 C 0.728142 -4.250345 -1.025679 C 0.590143 0.226282 0.152566 C -0.590143 -0.226282 0.152566 Sc 0.089179 -2.203330 -0.302872 Sc -0.089179 2.203330 -0.302872 Sc2C2@C68 2_RTS 1A’ Cs Imaginary frequency = -258.7 cm-1 0 1 C 4.248549 -1.020674 -0.723767 C 4.248549 -1.020674 0.723767 C 4.144261 0.364647 -1.180110 C 4.144261 0.364647 1.180110 C 4.104996 1.231298 0.000000 C 3.295814 -2.020704 -1.175161 C 3.295814 -2.020704 1.175161 C 3.257222 2.396623 0.000000 C 3.227551 0.633999 -2.232638 C 3.227551 0.633999 2.232638 C 2.760603 -2.695727 0.000000 C 2.456096 2.721168 -1.152770 C 2.456096 2.721168 1.152770 C 2.437222 1.862100 -2.260921 C 2.437222 1.862100 2.260921 C 2.423752 -0.410279 -2.831017 C 2.423752 -0.410279 2.831017 C 2.399910 -1.749424 -2.283872 C 2.399910 -1.749424 2.283872 C 1.454320 -3.326278 0.000000 C 1.205188 3.336827 -0.716592 C 1.205188 3.336827 0.716592 C 1.210419 1.602474 -2.965074 C 1.210419 1.602474 2.965074 C 1.213823 0.204078 -3.325399 C 1.213823 0.204078 3.325399 C 1.169567 -2.469500 -2.326404 C 1.169567 -2.469500 2.326404 C 0.726284 -3.309571 -1.228105 C 0.726284 -3.309571 1.228105 C -0.004560 3.180814 -1.458785 C -0.001151 2.276625 -2.628333
S13
C -0.004560 3.180814 1.458785 C 0.002250 -0.539307 -3.409766 C -0.001151 2.276625 2.628333 C 0.004890 -1.900386 -2.946947 C 0.002250 -0.539307 3.409766 C 0.004890 -1.900386 2.946947 C -0.713718 -3.300800 -1.225105 C -0.713718 -3.300800 1.225105 C -1.158778 -2.458229 -2.319447 C -1.158778 -2.458229 2.319447 C -1.209832 0.205998 -3.325252 C -1.209832 0.205998 3.325252 C -1.210993 1.605545 -2.964406 C -1.210993 1.605545 2.964406 C -1.216197 3.350417 -0.718586 C -1.216197 3.350417 0.718586 C -1.445560 -3.318721 0.000000 C -2.393487 -1.742987 -2.280070 C -2.393487 -1.742987 2.280070 C -2.419882 -0.406608 -2.833598 C -2.419882 -0.406608 2.833598 C -2.438829 1.871037 -2.261425 C -2.438829 1.871037 2.261425 C -2.465582 2.738790 -1.156836 C -2.465582 2.738790 1.156836 C -2.758849 -2.700309 0.000000 C -3.220657 0.639333 -2.234152 C -3.220657 0.639333 2.234152 C -3.260379 2.409094 0.000000 C -3.294152 -2.025001 -1.176818 C -3.294152 -2.025001 1.176818 C -4.081262 1.229067 0.000000 C -4.126052 0.361927 -1.177458 C -4.126052 0.361927 1.177458 C -4.241448 -1.021786 -0.724069 C -4.241448 -1.021786 0.724069 C 0.161286 -0.486315 0.000000 C -0.321617 0.677609 0.000000 Sc -2.218171 -0.301121 0.000000 Sc 2.246899 -0.276265 0.000000 Sc2C2@C68 2_OTS 1A1 C2V Imaginary frequency = -234.0 cm-1 0 1
S14
C -0.722137 4.222170 -1.016688 C 0.722137 4.222170 -1.016688 C -1.178936 4.107493 0.362381 C 1.178936 4.107493 0.362381 C 0.000000 4.067281 1.223531 C -1.179711 3.276875 -2.012875 C 1.179711 3.276875 -2.012875 C 0.000000 3.243424 2.394228 C -2.246344 3.213692 0.635323 C 2.246344 3.213692 0.635323 C 0.000000 2.743415 -2.683098 C -1.159383 2.450211 2.714780 C 1.159383 2.450211 2.714780 C -2.277423 2.431210 1.863987 C 2.277423 2.431210 1.863987 C -2.864563 2.422124 -0.407293 C 2.864563 2.422124 -0.407293 C -2.299536 2.392885 -1.739554 C 2.299536 2.392885 -1.739554 C 0.000000 1.437224 -3.296974 C -0.718055 1.201294 3.315238 C 0.718055 1.201294 3.315238 C -3.000046 1.213770 1.605580 C 3.000046 1.213770 1.605580 C -3.374770 1.217338 0.207073 C 3.374770 1.217338 0.207073 C -2.340761 1.161413 -2.454120 C 2.340761 1.161413 -2.454120 C -1.231925 0.716910 -3.280498 C 1.231925 0.716910 -3.280498 C -1.466535 0.000000 3.155136 C -2.650899 0.000000 2.266668 C 1.466535 0.000000 3.155136 C -3.455382 0.000000 -0.536299 C 2.650899 0.000000 2.266668 C -2.975635 0.000000 -1.895849 C 3.455382 0.000000 -0.536299 C 2.975635 0.000000 -1.895849 C -1.231925 -0.716910 -3.280498 C 1.231925 -0.716910 -3.280498 C -2.340761 -1.161413 -2.454120 C 2.340761 -1.161413 -2.454120 C -3.374770 -1.217338 0.207073 C 3.374770 -1.217338 0.207073
S15
C -3.000046 -1.213770 1.605580 C 3.000046 -1.213770 1.605580 C -0.718055 -1.201294 3.315238 C 0.718055 -1.201294 3.315238 C 0.000000 -1.437224 -3.296974 C -2.299536 -2.392885 -1.739554 C 2.299536 -2.392885 -1.739554 C -2.864563 -2.422124 -0.407293 C 2.864563 -2.422124 -0.407293 C -2.277423 -2.431210 1.863987 C 2.277423 -2.431210 1.863987 C -1.159383 -2.450211 2.714780 C 1.159383 -2.450211 2.714780 C 0.000000 -2.743415 -2.683098 C -2.246344 -3.213692 0.635323 C 2.246344 -3.213692 0.635323 C 0.000000 -3.243424 2.394228 C -1.179711 -3.276875 -2.012875 C 1.179711 -3.276875 -2.012875 C 0.000000 -4.067281 1.223531 C -1.178936 -4.107493 0.362381 C 1.178936 -4.107493 0.362381 C -0.722137 -4.222170 -1.016688 C 0.722137 -4.222170 -1.016688 C 0.632938 0.000000 0.095643 C -0.632938 0.000000 0.095643 Sc 0.000000 2.176714 -0.309651 Sc 0.000000 -2.176714 -0.309651 III. Coordinates and total energies of Sc2@C70 and Sc2C2@C68 predicted at the B3LYP/6-31G* level. Sc2@C70 1 (This is 1 in Fig. 2) 1A1 C2v Etot=-4188.562737 hartree, 0 1 C,0,3.3260629772,-1.4585101554,0. C,0,3.3260629772,1.4585101554,0. C,0,3.4639829934,-0.7181084221,1.2033273352 C,0,3.4639829934,0.7181084222,1.2033273352 C,0,2.4791320889,0.,3.2110029924 C,0,2.8387454992,-1.1555445094,2.4416078653 C,0,2.8387454991,1.1555445095,2.4416078653 C,0,1.2598601294,0.,3.9578773773
S16
C,0,2.4597162153,2.6573232604,0. C,0,-1.6992027251,3.1027119413,0. C,0,-3.48210836,-0.7244040371,0. C,0,-0.3171793545,-3.5865997351,0. C,0,-0.3171793546,3.5865997351,0. C,0,-3.48210836,0.724404037,0. C,0,-1.6992027251,-3.1027119414,0. C,0,2.4597162154,-2.6573232604,0. C,0,1.8057932845,3.0206331381,1.2069054558 C,0,-2.2444104425,2.5660180602,1.2024957765 C,0,-3.1012097827,-1.3997903889,1.203524894 C,0,0.4339312478,-3.4639439707,1.2058628815 C,0,3.4639829934,-0.7181084221,-1.2033273351 C,0,1.8057932846,3.0206331381,-1.2069054558 C,0,-2.2444104425,2.5660180602,-1.2024957765 C,0,-3.1012097826,-1.3997903889,-1.2035248941 C,0,0.4339312478,-3.4639439707,-1.2058628814 C,0,0.4339312477,3.4639439707,1.2058628815 C,0,-3.1012097827,1.3997903888,1.203524894 C,0,-2.2444104424,-2.5660180603,1.2024957765 C,0,1.8057932846,-3.020633138,1.2069054558 C,0,3.4639829934,0.7181084222,-1.2033273351 C,0,0.4339312477,3.4639439707,-1.2058628814 C,0,-3.1012097827,1.3997903888,-1.2035248941 C,0,-2.2444104424,-2.5660180603,-1.2024957765 C,0,1.8057932846,-3.020633138,-1.2069054558 C,0,0.8069400481,2.3138199097,3.2144070454 C,0,-1.9394171042,1.4545419978,3.2653864244 C,0,-1.9394171042,-1.4545419979,3.2653864244 C,0,0.8069400482,-2.3138199097,3.2144070454 C,0,2.479132089,0.,-3.2110029924 C,0,0.8069400482,2.3138199097,-3.2144070454 C,0,-1.9394171042,1.4545419978,-3.2653864245 C,0,-1.9394171041,-1.4545419979,-3.2653864245 C,0,0.8069400483,-2.3138199097,-3.2144070454 C,0,2.0244786494,2.2930527693,2.4430254622 C,0,-1.5071129785,2.5631607234,2.4395202847 C,0,-2.8950106889,-0.7104447984,2.4509241461 C,0,-0.1691410403,-3.0227404531,2.4403597712 C,0,2.8387454992,-1.1555445094,-2.4416078652 C,0,2.0244786495,2.2930527693,-2.4430254622 C,0,-1.5071129784,2.5631607234,-2.4395202847 C,0,-2.8950106889,-0.7104447984,-2.4509241462 C,0,-0.1691410403,-3.0227404531,-2.4403597712
S17
C,0,-0.1691410404,3.0227404531,2.4403597712 C,0,-2.8950106889,0.7104447984,2.4509241461 C,0,-1.5071129784,-2.5631607235,2.4395202847 C,0,2.0244786495,-2.2930527693,2.4430254622 C,0,2.8387454992,1.1555445095,-2.4416078652 C,0,-0.1691410404,3.0227404531,-2.4403597712 C,0,-2.8950106889,0.7104447984,-2.4509241462 C,0,-1.5071129784,-2.5631607235,-2.4395202847 C,0,2.0244786496,-2.2930527693,-2.4430254622 C,0,0.4165828568,1.1695707258,3.9892029481 C,0,-0.9777364374,0.7377319896,4.0909857007 C,0,-0.9777364374,-0.7377319897,4.0909857007 C,0,0.4165828568,-1.1695707258,3.9892029481 C,0,1.2598601295,0.,-3.9578773773 C,0,0.4165828569,1.1695707258,-3.9892029481 C,0,-0.9777364373,0.7377319896,-4.0909857007 C,0,-0.9777364373,-0.7377319897,-4.0909857007 C,0,0.4165828569,-1.1695707258,-3.9892029481 Sc,0,-0.5540323377,0.,2.0815751536 Sc,0,-0.5540323376,0.,-2.0815751536 Sc2C2@C68 2 1A C2 Etot = -4188.5595662 Hartree 0 1 C,0,-0.7271074266,4.2501462584,-1.0080882365 C,0,0.7172691071,4.2170692356,-0.9966069487 C,0,-1.1826989703,4.1391016989,0.3806670718 C,0,1.1767905529,4.101213627,0.3796132783 C,0,-0.0004690365,4.0791722392,1.2405640596 C,0,-1.1843329882,3.3020883992,-2.010907091 C,0,1.1752146989,3.2699664261,-1.9832538584 C,0,0.0044811196,3.2493551296,2.4107463834 C,0,-2.2378735252,3.2258119909,0.6502678952 C,0,2.2503108554,3.2174730773,0.6516778913 C,0,-0.0018213551,2.7499143617,-2.6617473162 C,0,-1.1509942746,2.4512112529,2.7280835586 C,0,1.1625656825,2.4550866669,2.7292229569 C,0,-2.2620498014,2.4321893371,1.8753796811 C,0,2.2779505063,2.4365828772,1.8805023644 C,0,-2.8467790183,2.4240034701,-0.3916277719 C,0,2.8812233661,2.4333543512,-0.3893927932 C,0,-2.2924070245,2.3997841792,-1.7294532629 C,0,2.3030302082,2.3925209907,-1.7134458543
S18
C,0,0.0001807763,1.4415336873,-3.2785029723 C,0,-0.7138470278,1.1996960247,3.334056157 C,0,0.7185624085,1.2024752135,3.3336367468 C,0,-2.9835005708,1.2113867875,1.6201031485 C,0,2.9990065576,1.216026448,1.6251655166 C,0,-3.3457947666,1.2115713032,0.2239255262 C,0,3.3735866106,1.2230257515,0.22594647 C,0,-2.3333086492,1.1620209537,-2.4330912839 C,0,2.3409760217,1.1631883534,-2.4310114686 C,0,-1.2273476226,0.7138594505,-3.2601454459 C,0,1.2296697354,0.7188784976,-3.2571765462 C,0,-1.4597197041,-0.0011968785,3.1738604575 C,0,-2.6429773105,-0.0040647078,2.2810110923 C,0,1.4597197041,0.0011968785,3.1738604575 C,0,-3.4417071146,-0.0048483752,-0.514407212 C,0,2.6429773105,0.0040647078,2.2810110923 C,0,-2.9634072376,-0.0013299166,-1.8716719117 C,0,3.4417071146,0.0048483752,-0.514407212 C,0,2.9634072376,0.0013299166,-1.8716719117 C,0,-1.2296697354,-0.7188784976,-3.2571765462 C,0,1.2273476226,-0.7138594505,-3.2601454459 C,0,-2.3409760217,-1.1631883534,-2.4310114686 C,0,2.3333086492,-1.1620209537,-2.4330912839 C,0,-3.3735866106,-1.2230257515,0.22594647 C,0,3.3457947666,-1.2115713032,0.2239255262 C,0,-2.9990065576,-1.216026448,1.6251655166 C,0,2.9835005708,-1.2113867875,1.6201031485 C,0,-0.7185624085,-1.2024752135,3.3336367468 C,0,0.7138470278,-1.1996960247,3.334056157 C,0,-0.0001807763,-1.4415336873,-3.2785029723 C,0,-2.3030302082,-2.3925209907,-1.7134458543 C,0,2.2924070245,-2.3997841792,-1.7294532629 C,0,-2.8812233661,-2.4333543512,-0.3893927932 C,0,2.8467790183,-2.4240034701,-0.3916277719 C,0,-2.2779505063,-2.4365828772,1.8805023644 C,0,2.2620498014,-2.4321893371,1.8753796811 C,0,-1.1625656825,-2.4550866669,2.7292229569 C,0,1.1509942746,-2.4512112529,2.7280835586 C,0,0.0018213551,-2.7499143617,-2.6617473162 C,0,-2.2503108554,-3.2174730773,0.6516778913 C,0,2.2378735252,-3.2258119909,0.6502678952 C,0,-0.0044811196,-3.2493551296,2.4107463834 C,0,-1.1752146989,-3.2699664261,-1.9832538584 C,0,1.1843329882,-3.3020883992,-2.010907091
S19
C,0,0.0004690365,-4.0791722392,1.2405640596 C,0,-1.1767905529,-4.101213627,0.3796132783 C,0,1.1826989703,-4.1391016989,0.3806670718 C,0,-0.7172691071,-4.2170692356,-0.9966069487 C,0,0.7271074266,-4.2501462584,-1.0080882365 C,0,0.5714953413,0.2569064586,0.180574881 C,0,-0.5714953413,-0.2569064586,0.180574881 Sc,0,-0.1084126009,2.2053367738,-0.2841357608 Sc,0,0.1084126009,-2.2053367738,-0.2841357608
