|
UHF SHIFT=80 RELSCF=100 PULAY PM7 Re2Cl6 <Re-Re> <Re-Cl(br)> GR=PW91D Re 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0 Re 2.19185900 +1 0.0000000 +0 0.0000000 +0 1 0 0 Cl 2.24619100 +1 90.9512730 +1 0.0000000 +0 1 2 0 Cl 3.20470987 +1 45.3087342 +1 123.3708289 +1 2 1 3 Cl 2.27947943 +1 91.9562013 +1 123.6418461 +1 1 2 3 Cl 2.31895741 +1 179.6883389 +1 150.9745383 +1 1 2 5 Cl 2.26791795 +1 95.7726658 +1 -55.9526137 +1 2 1 4 Cl 2.26712831 +1 95.8525035 +1 -135.0889794 +1 2 1 7