diff --git a/qcengine/programs/tests/standard_suite_ref.py b/qcengine/programs/tests/standard_suite_ref.py index 45723c9c..cc0337fd 100644 --- a/qcengine/programs/tests/standard_suite_ref.py +++ b/qcengine/programs/tests/standard_suite_ref.py @@ -780,44 +780,44 @@ "SVWN TOTAL GRADIENT": np.array( # psi 99,590 [0.0, 0.0, 0.019336350645, -0.0, 0.0, -0.019336301692] ).reshape((-1, 3)), - "SVWN TOTAL HESSIAN": np.array( # psi 99,590 + "SVWN TOTAL HESSIAN": np.array( # psi v1.8 99,590 [ - -0.011155104942, + -0.011158529195, -0.0, -0.0, - 0.011159037504, + 0.011158509954, -0.0, -0.0, -0.0, - -0.011155104942, - 0.0, + -0.011158529195, -0.0, - 0.011159037504, + 0.0, + 0.011158509954, + 0.0, -0.0, -0.0, + 0.642213454497, 0.0, - 0.642252566624, 0.0, + -0.642213457165, + 0.011158509954, 0.0, - -0.64223885597, - 0.011159037504, - -0.0, 0.0, - -0.011150492167, + -0.011155887562, -0.0, -0.0, -0.0, - 0.011159037504, + 0.011158509954, 0.0, -0.0, - -0.01115049217, + -0.011155887564, -0.0, -0.0, - -0.0, - -0.64223885597, + 0.0, + -0.642213457165, -0.0, -0.0, - 0.642235796522, + 0.642216280292, ] ).reshape((6, 6)), "PBE TOTAL ENERGY": -100.33517315116806, # psi 99,590 @@ -1721,89 +1721,89 @@ "SVWN TOTAL GRADIENT": np.array( # psi 99,590 [0.0, -0.0, 0.01699540452, -0.0, 0.012801478421, -0.008497882106, 0.0, -0.012801478421, -0.008497882106] ).reshape((-1, 3)), - "SVWN TOTAL HESSIAN": np.array( # psi 99,590 + "SVWN TOTAL HESSIAN": np.array( # psi v1.8 99,590 [ - -0.01527536, + -0.015282137109, 0.0, -0.0, - 0.007667, + 0.007667256256, 0.0, -0.0, - 0.007667, - -0.0, - -0.0, + 0.007667256256, 0.0, - 0.71417558, + -0.0, 0.0, + 0.714169890673, + 0.000000000001, + -0.0, + -0.357096356198, + 0.282430177213, + -0.0, + -0.357096356198, + -0.282430177213, -0.0, - -0.35709636, - 0.28242944, + 0.000000000001, + 0.45653162932, 0.0, - -0.35709636, - -0.28242944, + 0.223223468116, + -0.228270944088, + -0.0, + -0.223223468116, + -0.228270944088, + 0.007667256256, -0.0, 0.0, - 0.45653659, + -0.008305196866, 0.0, - 0.22322552, - -0.22827087, 0.0, - -0.22322552, - -0.22827087, - 0.007667, + 0.000637932765, -0.0, 0.0, - -0.00830423, - 0.0, 0.0, - 0.0006383, + -0.357096356198, + 0.223223468116, 0.0, + 0.385967088688, + -0.252826811188, -0.0, + -0.028870808826, + 0.029603353817, + -0.0, + 0.282430177213, + -0.228270944088, 0.0, - -0.35709636, - 0.22322552, + -0.252826811188, + 0.219004239874, 0.0, - 0.38596972, - -0.25282844, + -0.029603353817, + 0.009266633228, + 0.007667256256, -0.0, - -0.02887102, - 0.02960182, -0.0, - 0.28242944, - -0.22827087, - 0.0, - -0.25282844, - 0.21900566, - 0.0, - -0.02960182, - 0.00926715, - 0.007667, - 0.0, - 0.0, - 0.0006383, + 0.000637932765, -0.0, 0.0, - -0.00830423, - 0.0, - -0.0, + -0.008305196866, -0.0, - -0.35709636, - -0.22322552, 0.0, - -0.02887102, - -0.02960182, 0.0, - 0.38596972, - 0.25282844, + -0.357096356198, + -0.223223468116, -0.0, - -0.28242944, - -0.22827087, + -0.028870808826, + -0.029603353817, -0.0, - 0.02960182, - 0.00926715, + 0.385967088688, + 0.252826811188, -0.0, - 0.25282844, - 0.21900566, + -0.282430177213, + -0.228270944088, + 0.0, + 0.029603353817, + 0.009266633228, + 0.0, + 0.252826811188, + 0.219004239874, ] ).reshape((9, 9)), "PBE TOTAL ENERGY": -76.35896461348528, # psi 99,590 @@ -2901,89 +2901,89 @@ "SVWN TOTAL GRADIENT": np.array( # psi 99,590 [0.0, 0.0, 0.01116011934, -0.0, 0.009507405365, -0.005580350828, 0.0, -0.009507405365, -0.005580350828] ).reshape((-1, 3)), - "SVWN TOTAL HESSIAN": np.array( # psi 99,590 + "SVWN TOTAL HESSIAN": np.array( # psi v1.8 99,590 [ - -0.01000736, - -0.0, - 0.0, - 0.00503531, + -0.010015602973, + -0.000000000001, + 0.000000000002, + 0.005034918743, 0.0, -0.0, - 0.00503531, - 0.0, + 0.005034918743, + -0.0, 0.0, + -0.000000000001, + 0.699200093422, + -0.000000000002, -0.0, - 0.69920603, + -0.349611743856, + 0.274596771974, -0.0, - 0.0, - -0.34961451, - 0.27459931, - 0.0, - -0.34961451, - -0.27459931, - 0.0, + -0.349611743856, + -0.274596771974, + 0.000000000002, + -0.000000000002, + 0.449624843917, -0.0, - 0.4496319, + 0.216250731357, + -0.224817271283, -0.0, - 0.21625396, - -0.22481826, + -0.216250731357, + -0.224817271283, + 0.005034918743, -0.0, - -0.21625396, - -0.22481826, - 0.00503531, - 0.0, -0.0, - -0.0058381, + -0.005839372129, -0.0, 0.0, - 0.00080331, + 0.000803489613, 0.0, 0.0, 0.0, - -0.34961451, - 0.21625396, + -0.349611743856, + 0.216250731357, -0.0, - 0.37967873, - -0.24542967, + 0.379671911068, + -0.245424063175, 0.0, - -0.03005974, - 0.02917238, + -0.030060195243, + 0.029173021276, -0.0, - 0.27459931, - -0.22481826, - 0.0, - -0.24542967, - 0.21540024, + 0.274596771974, + -0.224817271283, 0.0, - -0.02917238, - 0.00942102, - 0.00503531, + -0.245424063175, + 0.215395274362, 0.0, + -0.029173021276, + 0.009421810131, + 0.005034918743, -0.0, - 0.00080331, + -0.0, + 0.000803489613, 0.0, 0.0, - -0.0058381, + -0.005839372129, 0.0, -0.0, + -0.0, + -0.349611743856, + -0.216250731357, 0.0, - -0.34961451, - -0.21625396, - 0.0, - -0.03005974, - -0.02917238, + -0.030060195243, + -0.029173021276, 0.0, - 0.37967873, - 0.24542967, + 0.379671911068, + 0.245424063175, 0.0, - -0.27459931, - -0.22481826, + -0.274596771974, + -0.224817271283, 0.0, - 0.02917238, - 0.00942102, + 0.029173021276, + 0.009421810131, -0.0, - 0.24542967, - 0.21540024, + 0.245424063175, + 0.215395274362, ] ).reshape((9, 9)), "PBE TOTAL ENERGY": -76.38209089347507, # psi 99,590 @@ -4482,89 +4482,89 @@ -0.017729858581, ] ).reshape((-1, 3)), - "SVWN TOTAL HESSIAN": np.array( # psi 99,590, findif-5 + "SVWN TOTAL HESSIAN": np.array( # psi v1.9 99,590 [ - -0.030579382195, - 0.0, - 0.0, - 0.015289691097, - 0.0, - 0.0, - 0.015289691097, - 0.0, - 0.0, - 0.0, - 0.613663951137, - 0.0, - 0.0, - -0.306831975569, - 0.247172797408, - 0.0, - -0.306831975569, - -0.247172797408, - 0.0, - 0.0, - 0.378510939602, - 0.0, - 0.193986821538, - -0.189255469801, - 0.0, - -0.193986821538, - -0.189255469801, - 0.015289691097, - 0.0, - 0.0, - -0.014567116318, - 0.0, - 0.0, - -0.000722574779, + -0.03056359, 0.0, + -0.0, + 0.01528971, + -0.0, + -0.0, + 0.01528971, + -0.0, + -0.0, 0.0, + 0.61365123, + -0.0, 0.0, - -0.306831975569, - 0.193986821538, + -0.30683213, + 0.24717277, 0.0, - 0.332462439675, - -0.220579809473, + -0.30683213, + -0.24717277, + -0.0, + -0.0, + 0.37850767, 0.0, - -0.025630464106, - 0.026592987935, + 0.19398671, + -0.18925551, 0.0, - 0.247172797408, - -0.189255469801, + -0.19398671, + -0.18925551, + 0.01528971, 0.0, - -0.220579809473, - 0.182536700314, 0.0, - -0.026592987935, - 0.006718769487, - 0.015289691097, + -0.01456645, 0.0, + -0.0, + -0.00072257, + -0.0, 0.0, - -0.000722574779, + -0.0, + -0.30683213, + 0.19398671, 0.0, + 0.3324625, + -0.22057959, + -0.0, + -0.02563036, + 0.02659303, + -0.0, + 0.24717277, + -0.18925551, + -0.0, + -0.22057959, + 0.18253678, 0.0, - -0.014567116318, + -0.02659303, + 0.00671886, + 0.01528971, 0.0, 0.0, + -0.00072257, + -0.0, 0.0, - -0.306831975569, - -0.193986821538, + -0.01456645, 0.0, - -0.025630464106, - -0.026592987935, 0.0, - 0.332462439675, - 0.220579809473, + -0.0, + -0.30683213, + -0.19398671, + -0.0, + -0.02563036, + -0.02659303, 0.0, - -0.247172797408, - -0.189255469801, + 0.3324625, + 0.22057959, + -0.0, + -0.24717277, + -0.18925551, 0.0, - 0.026592987935, - 0.006718769487, + 0.02659303, + 0.00671886, 0.0, - 0.220579809473, - 0.182536700314, + 0.22057959, + 0.18253678, ] ).reshape((9, 9)), "PBE TOTAL ENERGY": -55.81473169701641, # psi 99,590 @@ -4911,89 +4911,89 @@ -0.014437276469, ] ).reshape((-1, 3)), - "SVWN TOTAL HESSIAN": np.array( # psi 99,590, findif-5 + "SVWN TOTAL HESSIAN": np.array( # psi v1.9 99,590 [ - -0.024900525225, - 0.0, - 0.0, - 0.012450262612, - 0.0, - 0.0, - 0.012450262612, - 0.0, - 0.0, - 0.0, - 0.593486612872, - 0.0, - 0.0, - -0.296743306436, - 0.237253020083, - 0.0, - -0.296743306436, - -0.237253020083, - 0.0, - 0.0, - 0.37094039592, - 0.0, - 0.185028837929, - -0.18547019796, - 0.0, - -0.185028837929, - -0.18547019796, - 0.012450262612, - 0.0, - 0.0, - -0.011707373731, - 0.0, - 0.0, - -0.000742888881, - 0.0, - 0.0, + -0.02488189, + -0.0, 0.0, - -0.296743306436, - 0.185028837929, + 0.01245024, 0.0, - 0.322753427832, - -0.211140929006, + -0.0, + 0.01245024, 0.0, - -0.026010121396, - 0.026112091077, 0.0, - 0.237253020083, - -0.18547019796, + -0.0, + 0.59347392, + -0.0, 0.0, - -0.211140929006, - 0.178278351827, + -0.29674373, + 0.23725288, + -0.0, + -0.29674373, + -0.23725288, 0.0, - -0.026112091077, - 0.007191846133, - 0.012450262612, + -0.0, + 0.37093753, 0.0, + 0.18502874, + -0.18547044, 0.0, - -0.000742888881, + -0.18502874, + -0.18547044, + 0.01245024, 0.0, 0.0, - -0.011707373731, + -0.01170876, + -0.0, + -0.0, + -0.00074289, 0.0, 0.0, 0.0, - -0.296743306436, - -0.185028837929, + -0.29674373, + 0.18502874, + -0.0, + 0.32275381, + -0.21114139, + -0.0, + -0.02601004, + 0.02611207, + -0.0, + 0.23725288, + -0.18547044, + -0.0, + -0.21114139, + 0.17827787, + -0.0, + -0.02611207, + 0.00719218, + 0.01245024, + -0.0, 0.0, - -0.026010121396, - -0.026112091077, + -0.00074289, + -0.0, + -0.0, + -0.01170876, + -0.0, + -0.0, 0.0, - 0.322753427832, - 0.211140929006, + -0.29674373, + -0.18502874, 0.0, - -0.237253020083, - -0.18547019796, + -0.02601004, + -0.02611207, + -0.0, + 0.32275381, + 0.21114139, 0.0, - 0.026112091077, - 0.007191846133, + -0.23725288, + -0.18547044, 0.0, - 0.211140929006, - 0.178278351827, + 0.02611207, + 0.00719218, + -0.0, + 0.21114139, + 0.17827787, ] ).reshape((9, 9)), "PBE TOTAL ENERGY": -55.83097248811423, # psi 99,590 @@ -12797,44 +12797,44 @@ "SVWN TOTAL GRADIENT": np.array( # psi 99,590 [0.0, -0.0, 0.019359029672, 0.0, 0.0, -0.019358980719] ).reshape((-1, 3)), - "SVWN TOTAL HESSIAN": np.array( # psi 99,590 + "SVWN TOTAL HESSIAN": np.array( # psi v1.8 99,590 [ - -0.011168131792, - -0.0, - 0.0, - 0.011172130726, + -0.011171616682, 0.0, -0.0, - -0.0, - -0.011168131791, - -0.0, - -0.0, - 0.011172130726, + 0.011171597439, 0.0, + -0.0, 0.0, + -0.011171616682, -0.0, - 0.642302311047, -0.0, + 0.01117159744, 0.0, - -0.642288537528, - 0.011172130726, -0.0, -0.0, - -0.011163568945, + 0.642262891185, 0.0, + 0.0, + -0.642262893846, + 0.011171597439, -0.0, 0.0, - 0.011172130726, + -0.011168975069, + 0.000000000001, + -0.000000000001, 0.0, + 0.01117159744, 0.0, - -0.011163568946, + 0.000000000001, + -0.01116897507, -0.0, -0.0, 0.0, - -0.642288537528, - -0.0, + -0.642262893846, + -0.000000000001, -0.0, - 0.6422854146, + 0.64226571697, ] ).reshape((6, 6)), "PBE TOTAL ENERGY": -100.33521027, # psi 99,590 @@ -13019,89 +13019,89 @@ "SVWN TOTAL GRADIENT": np.array( # psi 99,590 [0.0, 0.0, 0.017021972532, -0.0, 0.012817893242, -0.008511166112, 0.0, -0.012817893242, -0.008511166112] ).reshape((-1, 3)), - "SVWN TOTAL HESSIAN": np.array( # psi 99,590 + "SVWN TOTAL HESSIAN": np.array( # psi v1.8 99,590 [ - -0.015299334632, + -0.015306108227, -0.0, - -0.000000000002, - 0.007678980381, + -0.0, + 0.007679241821, -0.0, 0.0, - 0.007678980385, - 0.0, - 0.0, + 0.007679241834, + -0.0, -0.0, - 0.714101517289, - -0.000000000032, -0.0, - -0.357059324641, - 0.282410047669, + 0.714095826016, + 0.000000000011, + -0.0, + -0.357059323956, + 0.282410783964, 0.0, - -0.357059324634, - -0.282410047587, - -0.000000000002, - -0.000000000032, - 0.456490029157, + -0.357059323952, + -0.282410784003, + -0.0, + 0.000000000011, + 0.456485072062, 0.0, - 0.22319113684, - -0.228247587643, + 0.22318907951, + -0.228247665448, 0.0, - -0.223191136802, - -0.228247587644, - 0.007678980381, + -0.22318907952, + -0.228247665506, + 0.007679241821, -0.0, 0.0, - -0.008315956845, - 0.0, + -0.008316923332, + -0.0, + -0.0, + 0.000637673685, 0.0, - 0.00063803809, -0.0, -0.0, + -0.357059323956, + 0.22318907951, -0.0, - -0.357059324641, - 0.22319113684, - 0.0, - 0.385931772222, - -0.252801553596, + 0.3859291338, + -0.252799920245, 0.0, - -0.0288700995, - 0.029609316084, + -0.028869886253, + 0.029610851501, 0.0, - 0.282410047669, - -0.228247587643, - 0.0, - -0.252801553596, - 0.218980782707, + 0.282410783964, + -0.228247665448, + -0.0, + -0.252799920245, + 0.218979358918, -0.0, - -0.029609316078, - 0.009268752866, - 0.007678980385, + -0.029610851534, + 0.009268235563, + 0.007679241834, 0.0, 0.0, - 0.00063803809, + 0.000637673685, 0.0, -0.0, - -0.008315956847, + -0.008316923345, -0.0, -0.0, + -0.0, + -0.357059323952, + -0.22318907952, 0.0, - -0.357059324634, - -0.223191136802, + -0.028869886253, + -0.029610851534, -0.0, - -0.0288700995, - -0.029609316078, + 0.385929133855, + 0.252799920322, -0.0, - 0.385931772317, - 0.252801553661, - 0.0, - -0.282410047587, - -0.228247587644, + -0.282410784003, + -0.228247665506, -0.0, - 0.029609316084, - 0.009268752866, + 0.029610851501, + 0.009268235563, -0.0, - 0.252801553661, - 0.218980782752, + 0.252799920322, + 0.218979358932, ] ).reshape((9, 9)), "PBE TOTAL ENERGY": -76.35898912990783, # psi 99,590 @@ -13286,89 +13286,89 @@ "SVWN TOTAL GRADIENT": np.array( # psi 99,590 [0.0, 0.0, 0.011132147324, -0.0, 0.009489578319, -0.005566364846, 0.0, -0.009489578319, -0.005566364846] ).reshape((-1, 3)), - "SVWN TOTAL HESSIAN": np.array( # psi 99,590 + "SVWN TOTAL HESSIAN": np.array( # psi v1.8 99,590 [ - -0.009982123608, - -0.000000000003, - 0.000000000001, - 0.005022694229, - -0.0, + -0.009990362405, -0.0, - 0.005022694229, + 0.000000000001, + 0.00502229918, -0.0, 0.0, - -0.000000000003, - 0.699083187256, - -0.000000000003, - -0.0, - -0.349553083271, - 0.274541978121, + 0.005022299179, 0.0, - -0.349553083268, - -0.274541978118, - 0.000000000001, - -0.000000000003, - 0.449571259443, 0.0, - 0.216193555918, - -0.224787939359, - -0.0, - -0.216193555917, - -0.224787939349, - 0.005022694229, -0.0, + 0.699077256021, 0.0, - -0.005825563758, + -0.0, + -0.349550325666, + 0.274539445833, 0.0, + -0.349550325662, + -0.274539445833, + 0.000000000001, 0.0, - 0.000803395893, + 0.449564210084, 0.0, + 0.216190331109, + -0.22478695452, 0.0, + -0.216190331109, + -0.224786954525, + 0.00502229918, -0.0, - -0.349553083271, - 0.216193555918, 0.0, - 0.379628979061, - -0.245370803861, + -0.005826835703, + 0.0, -0.0, - -0.030071414048, - 0.029173919817, + 0.000803572097, + 0.0, + 0.0, -0.0, - 0.274541978121, - -0.224787939359, + -0.349550325666, + 0.216190331109, 0.0, - -0.245370803861, - 0.21536910855, + 0.379622159841, + -0.245365200208, 0.0, - -0.029173919811, - 0.009421830645, - 0.005022694229, + -0.030071862218, + 0.029174558331, 0.0, + 0.274539445833, + -0.22478695452, -0.0, - 0.000803395893, - -0.0, + -0.245365200208, + 0.215364149782, + 0.0, + -0.029174558332, + 0.009422617805, + 0.005022299179, + 0.0, + 0.0, + 0.000803572097, 0.0, - -0.005825563757, 0.0, + -0.005826835703, 0.0, -0.0, - -0.349553083268, - -0.216193555917, 0.0, - -0.030071414048, - -0.029173919811, + -0.349550325662, + -0.216190331109, 0.0, - 0.379628979061, - 0.245370803855, + -0.030071862218, + -0.029174558332, 0.0, - -0.274541978118, - -0.224787939349, + 0.379622159838, + 0.245365200207, 0.0, - 0.029173919817, - 0.009421830645, + -0.274539445833, + -0.224786954525, 0.0, - 0.245370803855, - 0.215369108539, + 0.029174558331, + 0.009422617805, + -0.0, + 0.245365200207, + 0.215364149785, ] ).reshape((9, 9)), "PBE TOTAL ENERGY": -76.38213149, # psi 99,590 @@ -14023,89 +14023,89 @@ "SVWN TOTAL GRADIENT": np.array( # psi 99,590 [-0.0, 0.0, 0.035469475022, -0.0, 0.020928806811, -0.01773474765, 0.0, -0.020928806811, -0.01773474765] ).reshape((-1, 3)), - "SVWN TOTAL HESSIAN": np.array( # psi 99,590, findif-5 + "SVWN TOTAL HESSIAN": np.array( # psi v1.9 99,590 [ - -0.030587815367, - 0.0, - 0.0, - 0.015293907684, - 0.0, - 0.0, - 0.015293907684, - 0.0, - 0.0, - 0.0, - 0.613620758584, - 0.0, - 0.0, - -0.306810379292, - 0.247159475157, - 0.0, - -0.306810379292, - -0.247159475157, - 0.0, - 0.0, - 0.378480199957, - 0.0, - 0.193966522798, - -0.189240099979, - 0.0, - -0.193966522798, - -0.189240099979, - 0.015293907684, - 0.0, - 0.0, - -0.014571453885, + -0.03057202, 0.0, + -0.0, + 0.01529392, 0.0, - -0.000722453798, + -0.0, + 0.01529392, + -0.0, + -0.0, 0.0, + 0.61360803, + -0.0, + -0.0, + -0.30681053, + 0.24715943, 0.0, + -0.30681053, + -0.24715943, + -0.0, + -0.0, + 0.37847696, 0.0, - -0.306810379292, - 0.193966522798, + 0.19396643, + -0.18924016, 0.0, - 0.332432750472, - -0.220562998977, + -0.19396643, + -0.18924016, + 0.01529392, + -0.0, 0.0, - -0.02562237118, - 0.02659647618, + -0.01457079, + -0.0, 0.0, - 0.247159475157, - -0.189240099979, + -0.00072245, 0.0, - -0.220562998977, - 0.182521675397, 0.0, - -0.02659647618, - 0.006718424581, - 0.015293907684, 0.0, + -0.30681053, + 0.19396643, + -0.0, + 0.33243283, + -0.22056279, + -0.0, + -0.02562228, + 0.0265965, + -0.0, + 0.24715943, + -0.18924016, 0.0, - -0.000722453798, + -0.22056279, + 0.18252176, 0.0, + -0.0265965, + 0.00671853, + 0.01529392, 0.0, - -0.014571453885, 0.0, + -0.00072245, + -0.0, 0.0, + -0.01457079, 0.0, - -0.306810379292, - -0.193966522798, 0.0, - -0.02562237118, - -0.02659647618, + -0.0, + -0.30681053, + -0.19396643, 0.0, - 0.332432750472, - 0.220562998977, + -0.02562228, + -0.0265965, 0.0, - -0.247159475157, - -0.189240099979, + 0.33243283, + 0.22056279, + -0.0, + -0.24715943, + -0.18924016, 0.0, - 0.02659647618, - 0.006718424581, + 0.0265965, + 0.00671853, 0.0, - 0.220562998977, - 0.182521675397, + 0.22056279, + 0.18252176, ] ).reshape((9, 9)), "PBE TOTAL ENERGY": -55.81475290212862, # psi 99,590 @@ -14296,89 +14296,89 @@ -0.014427331687, ] ).reshape((-1, 3)), - "SVWN TOTAL HESSIAN": np.array( # psi 99,590, findif-5 + "SVWN TOTAL HESSIAN": np.array( # psi v1.9 99,590 [ - -0.024883374093, - 0.0, - 0.0, - 0.012441687046, - 0.0, - 0.0, - 0.012441687046, - 0.0, - 0.0, - 0.0, - 0.593390763591, - 0.0, - 0.0, - -0.296695381795, - 0.237209665984, - 0.0, - -0.296695381795, - -0.237209665984, - 0.0, + -0.02486474, 0.0, - 0.370911215894, 0.0, - 0.184982972616, - -0.185455607947, + 0.01244166, 0.0, - -0.184982972616, - -0.185455607947, - 0.012441687046, - 0.0, - 0.0, - -0.011696790889, - 0.0, - 0.0, - -0.000744896157, - 0.0, - 0.0, - 0.0, - -0.296695381795, - 0.184982972616, - 0.0, - 0.322707377502, - -0.2110963193, - 0.0, - -0.026011995706, - 0.026113346684, + -0.0, + 0.01244166, + -0.0, + -0.0, 0.0, - 0.237209665984, - -0.185455607947, + 0.59337807, + -0.0, 0.0, - -0.2110963193, - 0.178260718446, + -0.29669581, + 0.23720953, 0.0, - -0.026113346684, - 0.007194889501, - 0.012441687046, + -0.29669581, + -0.23720953, 0.0, + -0.0, + 0.37090816, + -0.0, + 0.18498275, + -0.18545575, 0.0, - -0.000744896157, + -0.18498275, + -0.18545575, + 0.01244166, 0.0, + -0.0, + -0.01169818, + -0.0, + -0.0, + -0.0007449, 0.0, - -0.011696790889, 0.0, 0.0, + -0.29669581, + 0.18498275, + -0.0, + 0.3227077, + -0.21109672, + -0.0, + -0.02601184, + 0.02611339, + -0.0, + 0.23720953, + -0.18545575, + -0.0, + -0.21109672, + 0.17826019, + -0.0, + -0.02611339, + 0.00719517, + 0.01244166, 0.0, - -0.296695381795, - -0.184982972616, 0.0, - -0.026011995706, - -0.026113346684, + -0.0007449, + -0.0, + -0.0, + -0.01169818, + -0.0, 0.0, - 0.322707377502, - 0.2110963193, + -0.0, + -0.29669581, + -0.18498275, 0.0, - -0.237209665984, - -0.185455607947, + -0.02601184, + -0.02611339, + -0.0, + 0.3227077, + 0.21109672, + -0.0, + -0.23720953, + -0.18545575, 0.0, - 0.026113346684, - 0.007194889501, + 0.02611339, + 0.00719517, 0.0, - 0.2110963193, - 0.178260718446, + 0.21109672, + 0.17826019, ] ).reshape((9, 9)), "PBE TOTAL ENERGY": -55.83100498, # psi 99,590