start pentacene echo memory stack 1600 mb heap 200 mb global 2100 mb noverify geometry units angstrom noprint symmetry c1 C -0.7143 6.0940 -0.00 C 0.7143 6.0940 -0.00 C 0.7143 -6.0940 0.00 C -0.7143 -6.0940 0.00 C 1.4050 4.9240 -0.00 C 1.4050 -4.9240 0.00 C -1.4050 -4.9240 0.00 C -1.4050 4.9240 0.00 C 1.4027 2.4587 -0.00 C -1.4027 2.4587 0.00 C 1.4027 -2.4587 -0.00 C -1.4027 -2.4587 0.00 C 1.4032 -0.0000 -0.00 C -1.4032 0.0000 0.00 C 0.7258 1.2217 -0.00 C -0.7258 1.2217 0.00 C 0.7258 -1.2217 0.00 C -0.7258 -1.2217 0.00 C 0.7252 3.6642 -0.00 C -0.7252 3.6642 0.00 C 0.7252 -3.6642 0.00 C -0.7252 -3.6642 0.00 H -1.2428 7.0380 -0.00 H 1.2428 7.0380 -0.00 H 1.2428 -7.0380 0.00 H -1.2428 -7.0380 0.00 H 2.4878 4.9242 -0.00 H -2.4878 4.9242 0.00 H 2.4878 -4.9242 -0.00 H -2.4878 -4.9242 0.00 H 2.4862 2.4594 -0.00 H -2.4862 2.4594 0.00 H 2.4862 -2.4594 -0.00 H -2.4862 -2.4594 0.00 H 2.4866 -0.0000 -0.00 H -2.4866 0.0000 0.00 end basis spherical noprint H S 13.0100000 0.0196850 1.9620000 0.1379770 0.4446000 0.4781480 H S 0.1220000 1.0000000 H P 0.7270000 1.0000000 C S 6665.0000000 0.0006920 -0.0001460 1000.0000000 0.0053290 -0.0011540 228.0000000 0.0270770 -0.0057250 64.7100000 0.1017180 -0.0233120 21.0600000 0.2747400 -0.0639550 7.4950000 0.4485640 -0.1499810 2.7970000 0.2850740 -0.1272620 0.5215000 0.0152040 0.5445290 C S 0.1596000 1.0000000 C P 9.4390000 0.0381090 2.0020000 0.2094800 0.5456000 0.5085570 C P 0.1517000 1.0000000 C D 0.5500000 1.0000000 end tce freeze atomic ccsd(t) thresh 1e-4 io ga tilesize 24 #cuda 1 # parameter used for GPU runs end task tce energy