[Molden Format] made by pyscf v[2.7.0] [Atoms] (AU) C 1 6 -0.00003779452249 -0.00007558904498 -1.13411913365772 C 2 6 -0.00003779452249 -0.00007558904498 1.13411913365772 H 3 1 -0.00003779452249 -0.00009448630623 -3.14820813448041 H 4 1 -0.00003779452249 -0.00009448630623 3.14820813448041 [GTO] 1 0 s 3 1.00 71.616837 0.15432897000916 13.045096 0.53532814003178 3.5305122 0.4446345400264 s 3 1.00 2.9412494 -0.099967230075964 0.6834831 0.39951283030359 0.2222899 0.70011547053201 p 3 1.00 2.9412494 0.15591627210511 0.6834831 0.60768372820466 0.2222899 0.39195739529202 2 0 s 3 1.00 71.616837 0.15432897000916 13.045096 0.53532814003178 3.5305122 0.4446345400264 s 3 1.00 2.9412494 -0.099967230075964 0.6834831 0.39951283030359 0.2222899 0.70011547053201 p 3 1.00 2.9412494 0.15591627210511 0.6834831 0.60768372820466 0.2222899 0.39195739529202 3 0 s 3 1.00 3.42525091 0.15432897070298 0.62391373 0.53532814243847 0.1688554 0.44463454202535 4 0 s 3 1.00 3.42525091 0.15432897070298 0.62391373 0.53532814243847 0.1688554 0.44463454202535 [5d] [7f] [9g] [MO] Sym= A Ene= -11.00013207 Spin= Alpha Occup= 2.00000 1 0.70187859690497 2 0.01725407049704 3 -4.2628957487132e-20 4 -1.7990997033987e-08 5 -0.00064387338408801 6 0.70187859689953 7 0.01725407049681 8 1.6127894318588e-18 9 -1.7990996969518e-08 10 0.00064387338412377 11 -0.0038828890535171 12 -0.0038828890534816 Sym= A Ene= -10.99714877 Spin= Alpha Occup= 2.00000 1 -0.70206166857697 2 -0.029744738381069 3 -7.3805782391053e-18 4 2.7610984860538e-08 5 -0.0046010244519855 6 0.70206166858241 7 0.029744738381203 8 1.7871007143738e-18 9 -2.7610984736312e-08 10 -0.0046010244519803 11 0.0045711260604937 12 -0.0045711260605239 Sym= A Ene= -0.9537768613 Spin= Alpha Occup= 2.00000 1 -0.19316049362524 2 0.48853654884309 3 1.3679571405313e-18 4 -3.8674222176166e-07 5 0.1618087580593 6 -0.19316049362524 7 0.48853654884307 8 2.1148806409598e-17 9 -3.8674222206107e-07 10 -0.1618087580593 11 0.12624945590339 12 0.12624945590339 Sym= A Ene= -0.7053007633 Spin= Alpha Occup= 2.00000 1 0.12277225502034 2 -0.34241750107191 3 -3.9837230358885e-19 4 1.3573463893444e-06 5 0.26926979095054 6 -0.12277225502034 7 0.34241750107192 8 -1.3100625854355e-17 9 -1.3573463883176e-06 10 0.26926979095051 11 -0.33740804064257 12 0.33740804064255 Sym= A Ene= -0.6072376813 Spin= Alpha Occup= 2.00000 1 0.0029934256257581 2 0.056294734910475 3 5.2087245701512e-16 4 -2.8405642527975e-06 5 -0.44406379480619 6 0.0029934256257501 7 0.056294734910501 8 3.2972818705573e-16 9 -2.8405642528355e-06 10 0.4440637948062 11 0.34823080434421 12 0.34823080434423 Sym= A Ene= -0.3494481913 Spin= Alpha Occup= 2.00000 1 -4.0127920371405e-12 2 2.2923103274563e-11 3 0.6196269374625 4 6.2063235766924e-06 5 -3.9355104971671e-11 6 -4.0128362910732e-12 7 2.2923105230298e-11 8 0.61962693746249 9 6.2063235766087e-06 10 3.9355362486371e-11 11 8.5700760009934e-12 12 8.5699832120285e-12 Sym= A Ene= -0.3494481913 Spin= Alpha Occup= 2.00000 1 -4.0063218451207e-07 2 2.2886096466896e-06 3 -6.2063235768456e-06 4 0.61962693745017 5 -3.9291864593225e-06 6 -4.0063218460575e-07 7 2.2886096465289e-06 8 -6.2063235768905e-06 9 0.61962693745016 10 3.9291864606419e-06 11 8.5563929570866e-07 12 8.5563929356179e-07 Sym= A Ene= 0.3970471897 Spin= Alpha Occup= 0.00000 1 4.1886558949256e-06 2 -2.3796713434103e-05 3 9.3809266000498e-12 4 -0.84654321327464 5 4.5698848589612e-06 6 -4.1886558949699e-06 7 2.3796713434742e-05 8 -9.3808763761502e-12 9 0.84654321327464 10 4.5698848593186e-06 11 1.6834794558463e-05 12 -1.6834794559041e-05 Sym= A Ene= 0.3970471898 Spin= Alpha Occup= 0.00000 1 -1.732686174001e-18 2 -3.0083106812122e-18 3 -0.84654321358109 4 -9.3809608961741e-12 5 7.2911581479883e-18 6 -1.1325052440912e-17 7 1.2567653392399e-16 8 0.84654321358109 9 9.3809142717777e-12 10 4.2862190459393e-17 11 1.3311535751745e-18 12 -2.0520117074148e-16 Sym= A Ene= 0.5525272954 Spin= Alpha Occup= 0.00000 1 -0.17598030895881 2 1.1025340967282 3 3.5443895580593e-17 4 -2.3050320607069e-05 5 -0.054147865934507 6 0.1759803089588 7 -1.1025340967282 8 -1.0438111112437e-16 9 2.3050320607954e-05 10 -0.054147865934482 11 -0.7912543129374 12 0.79125431293737 Sym= A Ene= 0.7273743284 Spin= Alpha Occup= 0.00000 1 0.085510510965257 2 -0.67789634027353 3 -1.9538451056885e-16 4 4.5775952314053e-06 5 0.64810107000182 6 0.085510510965265 7 -0.67789634027359 8 8.8866927643469e-17 9 4.5775952319158e-06 10 -0.64810107000179 11 0.91344368433096 12 0.91344368433098 Sym= A Ene= 1.474503806 Spin= Alpha Occup= 0.00000 1 -0.085327500141051 2 1.0304899777096 3 -5.1690840683432e-17 4 4.3578271987025e-06 5 1.460427502628 6 0.08532750014105 7 -1.0304899777096 8 -7.3974846577005e-18 9 -4.3578271994685e-06 10 1.460427502628 11 0.52394908213457 12 -0.52394908213458