#acl +All:read apw185:read,write,delete Known:read All: <> = water dimer : Interaction energy file = Partial listing of the interaction energy file created by and used by '''CamCASP'''. {{{ TITLE Water dimers : aTZ MC+ : PBE0/AC : ALDA+CHF : GELSS solver TITLE E2ind: NO-Reg MOL-A H2OA MOL-B H2OB POINTS 2048 ENERGY-UNITS KJ/MOL LENGTH-UNITS BOHR ANGLE-UNITS DEGREE LABELS INDEX Rx Ry Rz alpha Nx Ny Nz E(1)elst E(2)ind E(2)disp E(1)exch E(2)exind E(2)exdisp Delta Eind-MP 1 7.128006 0.000000 0.000000 180.000000 1.000000 0.000000 0.000000 -4.46618e+00 -4.56588e-01 -1.71270e+00 6.63469e-01 7.91650e-02 6.01760e-02 -2.91960e-02 0.0 2 6.085192 0.000000 0.000000 180.000000 1.000000 0.000000 0.000000 -9.16124e+00 -2.36218e+00 -5.11526e+00 5.78286e+00 9.62873e-01 4.23319e-01 -3.54517e-01 0.0 3 6.271246 0.000000 0.000000 180.000000 1.000000 0.000000 0.000000 -7.86670e+00 -1.69853e+00 -4.17042e+00 3.95008e+00 6.21264e-01 3.00493e-01 -2.45493e-01 0.0 4 7.006718 0.000000 0.000000 180.000000 1.000000 0.000000 0.000000 -4.78596e+00 -5.42519e-01 -1.93215e+00 8.55799e-01 1.06131e-01 7.56960e-02 -3.78070e-02 0.0 5 -4.913626 0.000000 2.836884 180.000000 -0.707107 0.000000 -0.707107 8.09628e+00 -1.95598e+00 -4.50102e+00 5.10765e+00 1.09986e+00 4.69005e-01 -1.47147e-01 0.0 6 -5.260099 0.000000 3.036920 180.000000 -0.707107 0.000000 -0.707107 7.13966e+00 -1.03136e+00 -2.92898e+00 2.30079e+00 4.45526e-01 2.28319e-01 -4.15390e-02 0.0 7 -3.701700 0.000000 2.137178 180.000000 -0.707107 0.000000 -0.707107 -4.07963e+00 -3.09660e+01 -2.27372e+01 8.02462e+01 2.72770e+01 5.09475e+00 -3.35110e+00 0.0 8 -5.278969 0.000000 3.047814 180.000000 -0.707107 0.000000 -0.707107 7.08391e+00 -9.96539e-01 -2.86275e+00 2.20272e+00 4.24115e-01 2.19478e-01 -3.98850e-02 0.0 9 0.000000 -5.803945 1.498572 60.000000 0.000000 -1.000000 0.000000 4.99967e+00 -2.71577e+00 -4.78155e+00 6.92854e+00 2.07756e+00 7.77850e-01 -2.04215e-01 0.0 10 0.000000 -4.673484 1.206688 60.000000 0.000000 -1.000000 0.000000 -5.18253e+00 -2.39448e+01 -1.71047e+01 5.23449e+01 2.25172e+01 4.65469e+00 -1.79486e+00 0.0 11 0.000000 -6.032033 1.557464 60.000000 0.000000 -1.000000 0.000000 4.91862e+00 -1.82714e+00 -3.73873e+00 4.59554e+00 1.28054e+00 5.36414e-01 -1.03007e-01 0.0 12 0.000000 -4.889732 1.262523 60.000000 0.000000 -1.000000 0.000000 -4.06550e-01 -1.55243e+01 -1.33236e+01 3.55888e+01 1.42751e+01 3.33287e+00 -1.25235e+00 0.0 13 0.000000 3.598699 4.080541 120.000000 0.000000 -1.000000 0.000000 3.56055e+00 -4.61115e+00 -6.78629e+00 1.20499e+01 3.50387e+00 1.15248e+00 -4.84638e-01 0.0 14 0.000000 3.160600 3.583784 120.000000 0.000000 -1.000000 0.000000 -3.24013e+00 -1.65454e+01 -1.43561e+01 4.07474e+01 1.46554e+01 3.32858e+00 -1.71077e+00 0.0 15 0.000000 3.805682 4.315238 120.000000 0.000000 -1.000000 0.000000 4.17380e+00 -2.67864e+00 -4.81681e+00 6.75334e+00 1.78605e+00 6.88259e-01 -2.14396e-01 0.0 16 0.000000 4.306351 4.882943 120.000000 0.000000 -1.000000 0.000000 3.78439e+00 -8.13769e-01 -2.18133e+00 1.64773e+00 3.47617e-01 1.92848e-01 -2.74450e-02 0.0 ... ... ... 2046 3.842619 -2.499898 2.660521 137.473500 -0.112850 0.693915 -0.711159 -2.90591e+01 -1.40897e+01 -1.33349e+01 3.31686e+01 1.03256e+01 2.49120e+00 -2.41381e+00 0.0 2047 5.236357 -3.406624 3.625506 137.473500 -0.112850 0.693915 -0.711159 -6.25675e+00 -5.92602e-01 -1.69516e+00 8.95731e-01 1.71771e-01 9.69000e-02 -2.76990e-02 0.0 2048 4.931928 -3.208571 3.414728 137.473500 -0.112850 0.693915 -0.711159 -8.04874e+00 -1.05323e+00 -2.58388e+00 1.98785e+00 4.18559e-01 2.00539e-01 -1.02422e-01 0.0 END END-FILE }}}