From 1e3ffde4a50d33eee2be8e35b21ec2c18fa82d93 Mon Sep 17 00:00:00 2001 From: Niri Govind Date: Wed, 23 Sep 2015 00:34:39 +0000 Subject: [PATCH] update test case --- QA/tests/h2o_raman_1/h2o_raman_1.normal | 2006 ++++----- QA/tests/h2o_raman_1/h2o_raman_1.out | 5075 ++++++++++++----------- 2 files changed, 3727 insertions(+), 3354 deletions(-) diff --git a/QA/tests/h2o_raman_1/h2o_raman_1.normal b/QA/tests/h2o_raman_1/h2o_raman_1.normal index 08359cc55e..01f8fc8c57 100644 --- a/QA/tests/h2o_raman_1/h2o_raman_1.normal +++ b/QA/tests/h2o_raman_1/h2o_raman_1.normal @@ -11,1007 +11,1007 @@ ------------------------------------------------------------ # freq [ 1/cm] S [Ang**4/amu] ------------------------------------------------------------ - 1 1584.29 1.6775 - 2 3674.59 114.8807 - 3 3786.71 28.8922 + 1 1582.10 1.6775 + 2 3674.09 114.8866 + 3 3785.25 28.8927 ------------------------------------------------------------ - 1526.62 0.5931E-04 - 1528.94 0.6415E-04 - 1531.27 0.6963E-04 - 1533.59 0.7583E-04 - 1535.92 0.8290E-04 - 1538.24 0.9100E-04 - 1540.56 0.1003E-03 - 1542.89 0.1112E-03 - 1545.21 0.1239E-03 - 1547.54 0.1388E-03 - 1549.86 0.1566E-03 - 1552.19 0.1778E-03 - 1554.51 0.2036E-03 - 1556.84 0.2352E-03 - 1559.16 0.2744E-03 - 1561.49 0.3235E-03 - 1563.81 0.3860E-03 - 1566.14 0.4665E-03 - 1568.46 0.5714E-03 - 1570.79 0.7091E-03 - 1573.11 0.8897E-03 - 1575.44 0.1122E-02 - 1577.76 0.1403E-02 - 1580.09 0.1700E-02 - 1582.41 0.1932E-02 - 1584.73 0.1997E-02 - 1587.06 0.1858E-02 - 1589.38 0.1589E-02 - 1591.71 0.1291E-02 - 1594.03 0.1027E-02 - 1596.36 0.8152E-03 - 1598.68 0.6521E-03 - 1601.01 0.5280E-03 - 1603.33 0.4333E-03 - 1605.66 0.3604E-03 - 1607.98 0.3034E-03 - 1610.31 0.2585E-03 - 1612.63 0.2224E-03 - 1614.96 0.1932E-03 - 1617.28 0.1693E-03 - 1619.61 0.1495E-03 - 1621.93 0.1329E-03 - 1624.26 0.1189E-03 - 1626.58 0.1069E-03 - 1628.91 0.9670E-04 - 1631.23 0.8787E-04 - 1633.55 0.8018E-04 - 1635.88 0.7347E-04 - 1638.20 0.6756E-04 - 1640.53 0.6234E-04 - 1642.85 0.5771E-04 - 1645.18 0.5358E-04 - 1647.50 0.4988E-04 - 1649.83 0.4656E-04 - 1652.15 0.4356E-04 - 1654.48 0.4085E-04 - 1656.80 0.3839E-04 - 1659.13 0.3615E-04 - 1661.45 0.3411E-04 - 1663.78 0.3223E-04 - 1666.10 0.3052E-04 - 1668.43 0.2894E-04 - 1670.75 0.2748E-04 - 1673.08 0.2614E-04 - 1675.40 0.2489E-04 - 1677.72 0.2374E-04 - 1680.05 0.2267E-04 - 1682.37 0.2167E-04 - 1684.70 0.2074E-04 - 1687.02 0.1987E-04 - 1689.35 0.1906E-04 - 1691.67 0.1830E-04 - 1694.00 0.1759E-04 - 1696.32 0.1692E-04 - 1698.65 0.1629E-04 - 1700.97 0.1570E-04 - 1703.30 0.1514E-04 - 1705.62 0.1461E-04 - 1707.95 0.1412E-04 - 1710.27 0.1365E-04 - 1712.60 0.1320E-04 - 1714.92 0.1278E-04 - 1717.25 0.1238E-04 - 1719.57 0.1201E-04 - 1721.89 0.1165E-04 - 1724.22 0.1130E-04 - 1726.54 0.1098E-04 - 1728.87 0.1067E-04 - 1731.19 0.1037E-04 - 1733.52 0.1009E-04 - 1735.84 0.9825E-05 - 1738.17 0.9569E-05 - 1740.49 0.9324E-05 - 1742.82 0.9090E-05 - 1745.14 0.8867E-05 - 1747.47 0.8652E-05 - 1749.79 0.8447E-05 - 1752.12 0.8251E-05 - 1754.44 0.8062E-05 - 1756.77 0.7881E-05 - 1759.09 0.7708E-05 - 1761.42 0.7541E-05 - 1763.74 0.7381E-05 - 1766.06 0.7227E-05 - 1768.39 0.7079E-05 - 1770.71 0.6936E-05 - 1773.04 0.6799E-05 - 1775.36 0.6667E-05 - 1777.69 0.6540E-05 - 1780.01 0.6417E-05 - 1782.34 0.6299E-05 - 1784.66 0.6185E-05 - 1786.99 0.6075E-05 - 1789.31 0.5968E-05 - 1791.64 0.5866E-05 - 1793.96 0.5767E-05 - 1796.29 0.5671E-05 - 1798.61 0.5578E-05 - 1800.94 0.5489E-05 - 1803.26 0.5402E-05 - 1805.59 0.5318E-05 - 1807.91 0.5237E-05 - 1810.23 0.5159E-05 - 1812.56 0.5083E-05 - 1814.88 0.5009E-05 - 1817.21 0.4938E-05 - 1819.53 0.4869E-05 - 1821.86 0.4802E-05 - 1824.18 0.4737E-05 - 1826.51 0.4674E-05 - 1828.83 0.4613E-05 - 1831.16 0.4554E-05 - 1833.48 0.4496E-05 - 1835.81 0.4440E-05 - 1838.13 0.4386E-05 - 1840.46 0.4333E-05 - 1842.78 0.4282E-05 - 1845.11 0.4232E-05 - 1847.43 0.4184E-05 - 1849.76 0.4137E-05 - 1852.08 0.4092E-05 - 1854.40 0.4047E-05 - 1856.73 0.4004E-05 - 1859.05 0.3962E-05 - 1861.38 0.3921E-05 - 1863.70 0.3882E-05 - 1866.03 0.3843E-05 - 1868.35 0.3805E-05 - 1870.68 0.3769E-05 - 1873.00 0.3733E-05 - 1875.33 0.3699E-05 - 1877.65 0.3665E-05 - 1879.98 0.3632E-05 - 1882.30 0.3600E-05 - 1884.63 0.3569E-05 - 1886.95 0.3538E-05 - 1889.28 0.3509E-05 - 1891.60 0.3480E-05 - 1893.93 0.3452E-05 - 1896.25 0.3425E-05 - 1898.58 0.3398E-05 - 1900.90 0.3372E-05 - 1903.22 0.3347E-05 - 1905.55 0.3322E-05 - 1907.87 0.3298E-05 - 1910.20 0.3274E-05 - 1912.52 0.3251E-05 - 1914.85 0.3229E-05 - 1917.17 0.3207E-05 - 1919.50 0.3186E-05 - 1921.82 0.3166E-05 - 1924.15 0.3145E-05 - 1926.47 0.3126E-05 - 1928.80 0.3106E-05 - 1931.12 0.3088E-05 - 1933.45 0.3070E-05 - 1935.77 0.3052E-05 - 1938.10 0.3034E-05 - 1940.42 0.3017E-05 - 1942.75 0.3001E-05 - 1945.07 0.2985E-05 - 1947.39 0.2969E-05 - 1949.72 0.2954E-05 - 1952.04 0.2939E-05 - 1954.37 0.2924E-05 - 1956.69 0.2910E-05 - 1959.02 0.2896E-05 - 1961.34 0.2883E-05 - 1963.67 0.2869E-05 - 1965.99 0.2857E-05 - 1968.32 0.2844E-05 - 1970.64 0.2832E-05 - 1972.97 0.2820E-05 - 1975.29 0.2808E-05 - 1977.62 0.2797E-05 - 1979.94 0.2786E-05 - 1982.27 0.2775E-05 - 1984.59 0.2765E-05 - 1986.92 0.2754E-05 - 1989.24 0.2744E-05 - 1991.56 0.2735E-05 - 1993.89 0.2725E-05 - 1996.21 0.2716E-05 - 1998.54 0.2707E-05 - 2000.86 0.2698E-05 - 2003.19 0.2690E-05 - 2005.51 0.2682E-05 - 2007.84 0.2674E-05 - 2010.16 0.2666E-05 - 2012.49 0.2658E-05 - 2014.81 0.2651E-05 - 2017.14 0.2644E-05 - 2019.46 0.2637E-05 - 2021.79 0.2630E-05 - 2024.11 0.2623E-05 - 2026.44 0.2617E-05 - 2028.76 0.2611E-05 - 2031.09 0.2605E-05 - 2033.41 0.2599E-05 - 2035.73 0.2593E-05 - 2038.06 0.2588E-05 - 2040.38 0.2582E-05 - 2042.71 0.2577E-05 - 2045.03 0.2572E-05 - 2047.36 0.2568E-05 - 2049.68 0.2563E-05 - 2052.01 0.2558E-05 - 2054.33 0.2554E-05 - 2056.66 0.2550E-05 - 2058.98 0.2546E-05 - 2061.31 0.2542E-05 - 2063.63 0.2538E-05 - 2065.96 0.2535E-05 - 2068.28 0.2531E-05 - 2070.61 0.2528E-05 - 2072.93 0.2525E-05 - 2075.26 0.2522E-05 - 2077.58 0.2519E-05 - 2079.90 0.2516E-05 - 2082.23 0.2513E-05 - 2084.55 0.2511E-05 - 2086.88 0.2508E-05 - 2089.20 0.2506E-05 - 2091.53 0.2504E-05 - 2093.85 0.2502E-05 - 2096.18 0.2500E-05 - 2098.50 0.2498E-05 - 2100.83 0.2496E-05 - 2103.15 0.2495E-05 - 2105.48 0.2493E-05 - 2107.80 0.2492E-05 - 2110.13 0.2491E-05 - 2112.45 0.2490E-05 - 2114.78 0.2488E-05 - 2117.10 0.2488E-05 - 2119.43 0.2487E-05 - 2121.75 0.2486E-05 - 2124.07 0.2485E-05 - 2126.40 0.2485E-05 - 2128.72 0.2484E-05 - 2131.05 0.2484E-05 - 2133.37 0.2484E-05 - 2135.70 0.2484E-05 - 2138.02 0.2484E-05 - 2140.35 0.2484E-05 - 2142.67 0.2484E-05 - 2145.00 0.2484E-05 - 2147.32 0.2484E-05 - 2149.65 0.2485E-05 - 2151.97 0.2485E-05 - 2154.30 0.2486E-05 - 2156.62 0.2487E-05 - 2158.95 0.2487E-05 - 2161.27 0.2488E-05 - 2163.60 0.2489E-05 - 2165.92 0.2490E-05 - 2168.25 0.2491E-05 - 2170.57 0.2492E-05 - 2172.89 0.2494E-05 - 2175.22 0.2495E-05 - 2177.54 0.2497E-05 - 2179.87 0.2498E-05 - 2182.19 0.2500E-05 - 2184.52 0.2501E-05 - 2186.84 0.2503E-05 - 2189.17 0.2505E-05 - 2191.49 0.2507E-05 - 2193.82 0.2509E-05 - 2196.14 0.2511E-05 - 2198.47 0.2513E-05 - 2200.79 0.2515E-05 - 2203.12 0.2517E-05 - 2205.44 0.2520E-05 - 2207.77 0.2522E-05 - 2210.09 0.2525E-05 - 2212.42 0.2527E-05 - 2214.74 0.2530E-05 - 2217.06 0.2533E-05 - 2219.39 0.2535E-05 - 2221.71 0.2538E-05 - 2224.04 0.2541E-05 - 2226.36 0.2544E-05 - 2228.69 0.2547E-05 - 2231.01 0.2550E-05 - 2233.34 0.2553E-05 - 2235.66 0.2557E-05 - 2237.99 0.2560E-05 - 2240.31 0.2563E-05 - 2242.64 0.2567E-05 - 2244.96 0.2570E-05 - 2247.29 0.2574E-05 - 2249.61 0.2578E-05 - 2251.94 0.2581E-05 - 2254.26 0.2585E-05 - 2256.59 0.2589E-05 - 2258.91 0.2593E-05 - 2261.23 0.2597E-05 - 2263.56 0.2601E-05 - 2265.88 0.2605E-05 - 2268.21 0.2609E-05 - 2270.53 0.2614E-05 - 2272.86 0.2618E-05 - 2275.18 0.2622E-05 - 2277.51 0.2627E-05 - 2279.83 0.2631E-05 - 2282.16 0.2636E-05 - 2284.48 0.2640E-05 - 2286.81 0.2645E-05 - 2289.13 0.2650E-05 - 2291.46 0.2655E-05 - 2293.78 0.2660E-05 - 2296.11 0.2664E-05 - 2298.43 0.2670E-05 - 2300.76 0.2675E-05 - 2303.08 0.2680E-05 - 2305.40 0.2685E-05 - 2307.73 0.2690E-05 - 2310.05 0.2696E-05 - 2312.38 0.2701E-05 - 2314.70 0.2706E-05 - 2317.03 0.2712E-05 - 2319.35 0.2717E-05 - 2321.68 0.2723E-05 - 2324.00 0.2729E-05 - 2326.33 0.2735E-05 - 2328.65 0.2740E-05 - 2330.98 0.2746E-05 - 2333.30 0.2752E-05 - 2335.63 0.2758E-05 - 2337.95 0.2764E-05 - 2340.28 0.2770E-05 - 2342.60 0.2777E-05 - 2344.93 0.2783E-05 - 2347.25 0.2789E-05 - 2349.57 0.2796E-05 - 2351.90 0.2802E-05 - 2354.22 0.2809E-05 - 2356.55 0.2815E-05 - 2358.87 0.2822E-05 - 2361.20 0.2829E-05 - 2363.52 0.2835E-05 - 2365.85 0.2842E-05 - 2368.17 0.2849E-05 - 2370.50 0.2856E-05 - 2372.82 0.2863E-05 - 2375.15 0.2870E-05 - 2377.47 0.2877E-05 - 2379.80 0.2885E-05 - 2382.12 0.2892E-05 - 2384.45 0.2899E-05 - 2386.77 0.2907E-05 - 2389.10 0.2914E-05 - 2391.42 0.2922E-05 - 2393.74 0.2929E-05 - 2396.07 0.2937E-05 - 2398.39 0.2945E-05 - 2400.72 0.2952E-05 - 2403.04 0.2960E-05 - 2405.37 0.2968E-05 - 2407.69 0.2976E-05 - 2410.02 0.2984E-05 - 2412.34 0.2993E-05 - 2414.67 0.3001E-05 - 2416.99 0.3009E-05 - 2419.32 0.3017E-05 - 2421.64 0.3026E-05 - 2423.97 0.3034E-05 - 2426.29 0.3043E-05 - 2428.62 0.3051E-05 - 2430.94 0.3060E-05 - 2433.27 0.3069E-05 - 2435.59 0.3078E-05 - 2437.92 0.3087E-05 - 2440.24 0.3096E-05 - 2442.56 0.3105E-05 - 2444.89 0.3114E-05 - 2447.21 0.3123E-05 - 2449.54 0.3132E-05 - 2451.86 0.3141E-05 - 2454.19 0.3151E-05 - 2456.51 0.3160E-05 - 2458.84 0.3170E-05 - 2461.16 0.3179E-05 - 2463.49 0.3189E-05 - 2465.81 0.3199E-05 - 2468.14 0.3209E-05 - 2470.46 0.3219E-05 - 2472.79 0.3229E-05 - 2475.11 0.3239E-05 - 2477.44 0.3249E-05 - 2479.76 0.3259E-05 - 2482.09 0.3269E-05 - 2484.41 0.3280E-05 - 2486.73 0.3290E-05 - 2489.06 0.3301E-05 - 2491.38 0.3311E-05 - 2493.71 0.3322E-05 - 2496.03 0.3333E-05 - 2498.36 0.3344E-05 - 2500.68 0.3354E-05 - 2503.01 0.3365E-05 - 2505.33 0.3377E-05 - 2507.66 0.3388E-05 - 2509.98 0.3399E-05 - 2512.31 0.3410E-05 - 2514.63 0.3422E-05 - 2516.96 0.3433E-05 - 2519.28 0.3445E-05 - 2521.61 0.3456E-05 - 2523.93 0.3468E-05 - 2526.26 0.3480E-05 - 2528.58 0.3492E-05 - 2530.90 0.3504E-05 - 2533.23 0.3516E-05 - 2535.55 0.3528E-05 - 2537.88 0.3540E-05 - 2540.20 0.3553E-05 - 2542.53 0.3565E-05 - 2544.85 0.3578E-05 - 2547.18 0.3590E-05 - 2549.50 0.3603E-05 - 2551.83 0.3616E-05 - 2554.15 0.3629E-05 - 2556.48 0.3642E-05 - 2558.80 0.3655E-05 - 2561.13 0.3668E-05 - 2563.45 0.3681E-05 - 2565.78 0.3695E-05 - 2568.10 0.3708E-05 - 2570.43 0.3722E-05 - 2572.75 0.3735E-05 - 2575.07 0.3749E-05 - 2577.40 0.3763E-05 - 2579.72 0.3777E-05 - 2582.05 0.3791E-05 - 2584.37 0.3805E-05 - 2586.70 0.3819E-05 - 2589.02 0.3834E-05 - 2591.35 0.3848E-05 - 2593.67 0.3863E-05 - 2596.00 0.3878E-05 - 2598.32 0.3892E-05 - 2600.65 0.3907E-05 - 2602.97 0.3922E-05 - 2605.30 0.3937E-05 - 2607.62 0.3952E-05 - 2609.95 0.3968E-05 - 2612.27 0.3983E-05 - 2614.60 0.3999E-05 - 2616.92 0.4014E-05 - 2619.24 0.4030E-05 - 2621.57 0.4046E-05 - 2623.89 0.4062E-05 - 2626.22 0.4078E-05 - 2628.54 0.4094E-05 - 2630.87 0.4111E-05 - 2633.19 0.4127E-05 - 2635.52 0.4144E-05 - 2637.84 0.4161E-05 - 2640.17 0.4177E-05 - 2642.49 0.4194E-05 - 2644.82 0.4211E-05 - 2647.14 0.4229E-05 - 2649.47 0.4246E-05 - 2651.79 0.4263E-05 - 2654.12 0.4281E-05 - 2656.44 0.4299E-05 - 2658.77 0.4317E-05 - 2661.09 0.4335E-05 - 2663.41 0.4353E-05 - 2665.74 0.4371E-05 - 2668.06 0.4389E-05 - 2670.39 0.4408E-05 - 2672.71 0.4426E-05 - 2675.04 0.4445E-05 - 2677.36 0.4464E-05 - 2679.69 0.4483E-05 - 2682.01 0.4502E-05 - 2684.34 0.4522E-05 - 2686.66 0.4541E-05 - 2688.99 0.4561E-05 - 2691.31 0.4581E-05 - 2693.64 0.4601E-05 - 2695.96 0.4621E-05 - 2698.29 0.4641E-05 - 2700.61 0.4661E-05 - 2702.94 0.4682E-05 - 2705.26 0.4703E-05 - 2707.58 0.4723E-05 - 2709.91 0.4744E-05 - 2712.23 0.4766E-05 - 2714.56 0.4787E-05 - 2716.88 0.4808E-05 - 2719.21 0.4830E-05 - 2721.53 0.4852E-05 - 2723.86 0.4874E-05 - 2726.18 0.4896E-05 - 2728.51 0.4918E-05 - 2730.83 0.4941E-05 - 2733.16 0.4963E-05 - 2735.48 0.4986E-05 - 2737.81 0.5009E-05 - 2740.13 0.5032E-05 - 2742.46 0.5056E-05 - 2744.78 0.5079E-05 - 2747.11 0.5103E-05 - 2749.43 0.5127E-05 - 2751.76 0.5151E-05 - 2754.08 0.5175E-05 - 2756.40 0.5200E-05 - 2758.73 0.5225E-05 - 2761.05 0.5249E-05 - 2763.38 0.5274E-05 - 2765.70 0.5300E-05 - 2768.03 0.5325E-05 - 2770.35 0.5351E-05 - 2772.68 0.5377E-05 - 2775.00 0.5403E-05 - 2777.33 0.5429E-05 - 2779.65 0.5456E-05 - 2781.98 0.5482E-05 - 2784.30 0.5509E-05 - 2786.63 0.5536E-05 - 2788.95 0.5564E-05 - 2791.28 0.5591E-05 - 2793.60 0.5619E-05 - 2795.93 0.5647E-05 - 2798.25 0.5675E-05 - 2800.57 0.5704E-05 - 2802.90 0.5732E-05 - 2805.22 0.5761E-05 - 2807.55 0.5790E-05 - 2809.87 0.5820E-05 - 2812.20 0.5849E-05 - 2814.52 0.5879E-05 - 2816.85 0.5909E-05 - 2819.17 0.5940E-05 - 2821.50 0.5970E-05 - 2823.82 0.6001E-05 - 2826.15 0.6032E-05 - 2828.47 0.6064E-05 - 2830.80 0.6095E-05 - 2833.12 0.6127E-05 - 2835.45 0.6160E-05 - 2837.77 0.6192E-05 - 2840.10 0.6225E-05 - 2842.42 0.6258E-05 - 2844.74 0.6291E-05 - 2847.07 0.6325E-05 - 2849.39 0.6359E-05 - 2851.72 0.6393E-05 - 2854.04 0.6427E-05 - 2856.37 0.6462E-05 - 2858.69 0.6497E-05 - 2861.02 0.6532E-05 - 2863.34 0.6568E-05 - 2865.67 0.6604E-05 - 2867.99 0.6640E-05 - 2870.32 0.6677E-05 - 2872.64 0.6714E-05 - 2874.97 0.6751E-05 - 2877.29 0.6788E-05 - 2879.62 0.6826E-05 - 2881.94 0.6864E-05 - 2884.27 0.6903E-05 - 2886.59 0.6942E-05 - 2888.91 0.6981E-05 - 2891.24 0.7021E-05 - 2893.56 0.7061E-05 - 2895.89 0.7101E-05 - 2898.21 0.7142E-05 - 2900.54 0.7183E-05 - 2902.86 0.7224E-05 - 2905.19 0.7266E-05 - 2907.51 0.7308E-05 - 2909.84 0.7351E-05 - 2912.16 0.7393E-05 - 2914.49 0.7437E-05 - 2916.81 0.7480E-05 - 2919.14 0.7525E-05 - 2921.46 0.7569E-05 - 2923.79 0.7614E-05 - 2926.11 0.7659E-05 - 2928.44 0.7705E-05 - 2930.76 0.7751E-05 - 2933.08 0.7798E-05 - 2935.41 0.7845E-05 - 2937.73 0.7893E-05 - 2940.06 0.7941E-05 - 2942.38 0.7989E-05 - 2944.71 0.8038E-05 - 2947.03 0.8087E-05 - 2949.36 0.8137E-05 - 2951.68 0.8187E-05 - 2954.01 0.8238E-05 - 2956.33 0.8290E-05 - 2958.66 0.8341E-05 - 2960.98 0.8394E-05 - 2963.31 0.8446E-05 - 2965.63 0.8500E-05 - 2967.96 0.8553E-05 - 2970.28 0.8608E-05 - 2972.61 0.8663E-05 - 2974.93 0.8718E-05 - 2977.25 0.8774E-05 - 2979.58 0.8831E-05 - 2981.90 0.8888E-05 - 2984.23 0.8945E-05 - 2986.55 0.9004E-05 - 2988.88 0.9063E-05 - 2991.20 0.9122E-05 - 2993.53 0.9182E-05 - 2995.85 0.9243E-05 - 2998.18 0.9304E-05 - 3000.50 0.9366E-05 - 3002.83 0.9428E-05 - 3005.15 0.9492E-05 - 3007.48 0.9555E-05 - 3009.80 0.9620E-05 - 3012.13 0.9685E-05 - 3014.45 0.9751E-05 - 3016.78 0.9818E-05 - 3019.10 0.9885E-05 - 3021.43 0.9953E-05 - 3023.75 0.1002E-04 - 3026.07 0.1009E-04 - 3028.40 0.1016E-04 - 3030.72 0.1023E-04 - 3033.05 0.1030E-04 - 3035.37 0.1038E-04 - 3037.70 0.1045E-04 - 3040.02 0.1052E-04 - 3042.35 0.1060E-04 - 3044.67 0.1067E-04 - 3047.00 0.1075E-04 - 3049.32 0.1083E-04 - 3051.65 0.1091E-04 - 3053.97 0.1098E-04 - 3056.30 0.1106E-04 - 3058.62 0.1115E-04 - 3060.95 0.1123E-04 - 3063.27 0.1131E-04 - 3065.60 0.1139E-04 - 3067.92 0.1148E-04 - 3070.24 0.1156E-04 - 3072.57 0.1165E-04 - 3074.89 0.1174E-04 - 3077.22 0.1183E-04 - 3079.54 0.1192E-04 - 3081.87 0.1201E-04 - 3084.19 0.1210E-04 - 3086.52 0.1219E-04 - 3088.84 0.1228E-04 - 3091.17 0.1238E-04 - 3093.49 0.1247E-04 - 3095.82 0.1257E-04 - 3098.14 0.1267E-04 - 3100.47 0.1277E-04 - 3102.79 0.1287E-04 - 3105.12 0.1297E-04 - 3107.44 0.1307E-04 - 3109.77 0.1318E-04 - 3112.09 0.1328E-04 - 3114.41 0.1339E-04 - 3116.74 0.1350E-04 - 3119.06 0.1361E-04 - 3121.39 0.1372E-04 - 3123.71 0.1383E-04 - 3126.04 0.1395E-04 - 3128.36 0.1406E-04 - 3130.69 0.1418E-04 - 3133.01 0.1430E-04 - 3135.34 0.1442E-04 - 3137.66 0.1454E-04 - 3139.99 0.1466E-04 - 3142.31 0.1478E-04 - 3144.64 0.1491E-04 - 3146.96 0.1504E-04 - 3149.29 0.1517E-04 - 3151.61 0.1530E-04 - 3153.94 0.1543E-04 - 3156.26 0.1556E-04 - 3158.58 0.1570E-04 - 3160.91 0.1584E-04 - 3163.23 0.1598E-04 - 3165.56 0.1612E-04 - 3167.88 0.1626E-04 - 3170.21 0.1641E-04 - 3172.53 0.1656E-04 - 3174.86 0.1670E-04 - 3177.18 0.1686E-04 - 3179.51 0.1701E-04 - 3181.83 0.1717E-04 - 3184.16 0.1732E-04 - 3186.48 0.1748E-04 - 3188.81 0.1765E-04 - 3191.13 0.1781E-04 - 3193.46 0.1798E-04 - 3195.78 0.1815E-04 - 3198.11 0.1832E-04 - 3200.43 0.1849E-04 - 3202.75 0.1867E-04 - 3205.08 0.1885E-04 - 3207.40 0.1903E-04 - 3209.73 0.1922E-04 - 3212.05 0.1940E-04 - 3214.38 0.1960E-04 - 3216.70 0.1979E-04 - 3219.03 0.1998E-04 - 3221.35 0.2018E-04 - 3223.68 0.2039E-04 - 3226.00 0.2059E-04 - 3228.33 0.2080E-04 - 3230.65 0.2101E-04 - 3232.98 0.2123E-04 - 3235.30 0.2144E-04 - 3237.63 0.2167E-04 - 3239.95 0.2189E-04 - 3242.28 0.2212E-04 - 3244.60 0.2235E-04 - 3246.92 0.2259E-04 - 3249.25 0.2283E-04 - 3251.57 0.2307E-04 - 3253.90 0.2332E-04 - 3256.22 0.2357E-04 - 3258.55 0.2383E-04 - 3260.87 0.2409E-04 - 3263.20 0.2435E-04 - 3265.52 0.2462E-04 - 3267.85 0.2489E-04 - 3270.17 0.2517E-04 - 3272.50 0.2545E-04 - 3274.82 0.2574E-04 - 3277.15 0.2603E-04 - 3279.47 0.2633E-04 - 3281.80 0.2663E-04 - 3284.12 0.2694E-04 - 3286.45 0.2725E-04 - 3288.77 0.2757E-04 - 3291.10 0.2790E-04 - 3293.42 0.2823E-04 - 3295.74 0.2856E-04 - 3298.07 0.2891E-04 - 3300.39 0.2926E-04 - 3302.72 0.2961E-04 - 3305.04 0.2997E-04 - 3307.37 0.3034E-04 - 3309.69 0.3072E-04 - 3312.02 0.3110E-04 - 3314.34 0.3149E-04 - 3316.67 0.3189E-04 - 3318.99 0.3229E-04 - 3321.32 0.3270E-04 - 3323.64 0.3312E-04 - 3325.97 0.3355E-04 - 3328.29 0.3399E-04 - 3330.62 0.3444E-04 - 3332.94 0.3489E-04 - 3335.27 0.3536E-04 - 3337.59 0.3583E-04 - 3339.91 0.3631E-04 - 3342.24 0.3681E-04 - 3344.56 0.3731E-04 - 3346.89 0.3782E-04 - 3349.21 0.3835E-04 - 3351.54 0.3888E-04 - 3353.86 0.3943E-04 - 3356.19 0.3999E-04 - 3358.51 0.4056E-04 - 3360.84 0.4114E-04 - 3363.16 0.4174E-04 - 3365.49 0.4235E-04 - 3367.81 0.4297E-04 - 3370.14 0.4361E-04 - 3372.46 0.4426E-04 - 3374.79 0.4493E-04 - 3377.11 0.4561E-04 - 3379.44 0.4630E-04 - 3381.76 0.4702E-04 - 3384.08 0.4775E-04 - 3386.41 0.4850E-04 - 3388.73 0.4926E-04 - 3391.06 0.5005E-04 - 3393.38 0.5085E-04 - 3395.71 0.5167E-04 - 3398.03 0.5251E-04 - 3400.36 0.5338E-04 - 3402.68 0.5426E-04 - 3405.01 0.5517E-04 - 3407.33 0.5610E-04 - 3409.66 0.5706E-04 - 3411.98 0.5804E-04 - 3414.31 0.5904E-04 - 3416.63 0.6008E-04 - 3418.96 0.6114E-04 - 3421.28 0.6223E-04 - 3423.61 0.6334E-04 - 3425.93 0.6449E-04 - 3428.25 0.6567E-04 - 3430.58 0.6689E-04 - 3432.90 0.6814E-04 - 3435.23 0.6942E-04 - 3437.55 0.7074E-04 - 3439.88 0.7210E-04 - 3442.20 0.7350E-04 - 3444.53 0.7494E-04 - 3446.85 0.7643E-04 - 3449.18 0.7796E-04 - 3451.50 0.7953E-04 - 3453.83 0.8116E-04 - 3456.15 0.8283E-04 - 3458.48 0.8456E-04 - 3460.80 0.8635E-04 - 3463.13 0.8819E-04 - 3465.45 0.9009E-04 - 3467.78 0.9206E-04 - 3470.10 0.9409E-04 - 3472.42 0.9619E-04 - 3474.75 0.9836E-04 - 3477.07 0.1006E-03 - 3479.40 0.1029E-03 - 3481.72 0.1053E-03 - 3484.05 0.1078E-03 - 3486.37 0.1104E-03 - 3488.70 0.1131E-03 - 3491.02 0.1159E-03 - 3493.35 0.1188E-03 - 3495.67 0.1218E-03 - 3498.00 0.1249E-03 - 3500.32 0.1281E-03 - 3502.65 0.1315E-03 - 3504.97 0.1350E-03 - 3507.30 0.1386E-03 - 3509.62 0.1424E-03 - 3511.95 0.1464E-03 - 3514.27 0.1505E-03 - 3516.59 0.1548E-03 - 3518.92 0.1593E-03 - 3521.24 0.1640E-03 - 3523.57 0.1689E-03 - 3525.89 0.1740E-03 - 3528.22 0.1794E-03 - 3530.54 0.1850E-03 - 3532.87 0.1909E-03 - 3535.19 0.1971E-03 - 3537.52 0.2036E-03 - 3539.84 0.2104E-03 - 3542.17 0.2176E-03 - 3544.49 0.2252E-03 - 3546.82 0.2331E-03 - 3549.14 0.2415E-03 - 3551.47 0.2504E-03 - 3553.79 0.2598E-03 - 3556.12 0.2697E-03 - 3558.44 0.2802E-03 - 3560.77 0.2914E-03 - 3563.09 0.3032E-03 - 3565.41 0.3158E-03 - 3567.74 0.3291E-03 - 3570.06 0.3434E-03 - 3572.39 0.3586E-03 - 3574.71 0.3749E-03 - 3577.04 0.3923E-03 - 3579.36 0.4109E-03 - 3581.69 0.4310E-03 - 3584.01 0.4526E-03 - 3586.34 0.4758E-03 - 3588.66 0.5009E-03 - 3590.99 0.5280E-03 - 3593.31 0.5575E-03 - 3595.64 0.5895E-03 - 3597.96 0.6244E-03 - 3600.29 0.6625E-03 - 3602.61 0.7042E-03 - 3604.94 0.7500E-03 - 3607.26 0.8004E-03 - 3609.58 0.8561E-03 - 3611.91 0.9179E-03 - 3614.23 0.9867E-03 - 3616.56 0.1064E-02 - 3618.88 0.1150E-02 - 3621.21 0.1247E-02 - 3623.53 0.1357E-02 - 3625.86 0.1482E-02 - 3628.18 0.1625E-02 - 3630.51 0.1790E-02 - 3632.83 0.1981E-02 - 3635.16 0.2204E-02 - 3637.48 0.2466E-02 - 3639.81 0.2777E-02 - 3642.13 0.3150E-02 - 3644.46 0.3600E-02 - 3646.78 0.4150E-02 - 3649.11 0.4830E-02 - 3651.43 0.5682E-02 - 3653.75 0.6763E-02 - 3656.08 0.8152E-02 - 3658.40 0.9960E-02 - 3660.73 0.1233E-01 - 3663.05 0.1544E-01 - 3665.38 0.1946E-01 - 3667.70 0.2439E-01 - 3670.03 0.2975E-01 - 3672.35 0.3422E-01 - 3674.68 0.3593E-01 - 3677.00 0.3396E-01 - 3679.33 0.2936E-01 - 3681.65 0.2400E-01 - 3683.98 0.1914E-01 - 3686.30 0.1520E-01 - 3688.63 0.1216E-01 - 3690.95 0.9844E-02 - 3693.28 0.8080E-02 - 3695.60 0.6724E-02 - 3697.92 0.5670E-02 - 3700.25 0.4840E-02 - 3702.57 0.4179E-02 - 3704.90 0.3645E-02 - 3707.22 0.3211E-02 - 3709.55 0.2853E-02 - 3711.87 0.2556E-02 - 3714.20 0.2308E-02 - 3716.52 0.2099E-02 - 3718.85 0.1923E-02 - 3721.17 0.1773E-02 - 3723.50 0.1647E-02 - 3725.82 0.1540E-02 - 3728.15 0.1449E-02 - 3730.47 0.1373E-02 - 3732.80 0.1311E-02 - 3735.12 0.1261E-02 - 3737.45 0.1222E-02 - 3739.77 0.1194E-02 - 3742.09 0.1177E-02 - 3744.42 0.1171E-02 - 3746.74 0.1177E-02 - 3749.07 0.1196E-02 - 3751.39 0.1229E-02 - 3753.72 0.1280E-02 - 3756.04 0.1350E-02 - 3758.37 0.1446E-02 - 3760.69 0.1572E-02 - 3763.02 0.1739E-02 - 3765.34 0.1959E-02 - 3767.67 0.2248E-02 - 3769.99 0.2631E-02 - 3772.32 0.3141E-02 - 3774.64 0.3818E-02 - 3776.97 0.4703E-02 - 3779.29 0.5811E-02 - 3781.62 0.7064E-02 - 3783.94 0.8198E-02 - 3786.26 0.8774E-02 - 3788.59 0.8489E-02 - 3790.91 0.7490E-02 - 3793.24 0.6215E-02 - 3795.56 0.5010E-02 - 3797.89 0.4015E-02 - 3800.21 0.3238E-02 - 3802.54 0.2644E-02 - 3804.86 0.2190E-02 - 3807.19 0.1840E-02 - 3809.51 0.1568E-02 - 3811.84 0.1352E-02 - 3814.16 0.1179E-02 - 3816.49 0.1039E-02 - 3818.81 0.9239E-03 - 3821.14 0.8280E-03 - 3823.46 0.7474E-03 - 3825.79 0.6790E-03 - 3828.11 0.6204E-03 - 3830.44 0.5698E-03 - 3832.76 0.5258E-03 - 3835.08 0.4873E-03 - 3837.41 0.4533E-03 - 3839.73 0.4232E-03 - 3842.06 0.3963E-03 - 3844.38 0.3722E-03 - 3846.71 0.3506E-03 - 3849.03 0.3310E-03 + 1524.42 0.5942E-04 + 1526.75 0.6428E-04 + 1529.08 0.6976E-04 + 1531.40 0.7598E-04 + 1533.73 0.8307E-04 + 1536.05 0.9119E-04 + 1538.38 0.1006E-03 + 1540.70 0.1114E-03 + 1543.03 0.1241E-03 + 1545.35 0.1391E-03 + 1547.68 0.1569E-03 + 1550.00 0.1783E-03 + 1552.33 0.2041E-03 + 1554.66 0.2358E-03 + 1556.98 0.2751E-03 + 1559.31 0.3244E-03 + 1561.63 0.3871E-03 + 1563.96 0.4679E-03 + 1566.28 0.5732E-03 + 1568.61 0.7115E-03 + 1570.93 0.8928E-03 + 1573.26 0.1126E-02 + 1575.59 0.1408E-02 + 1577.91 0.1705E-02 + 1580.24 0.1937E-02 + 1582.56 0.2000E-02 + 1584.89 0.1860E-02 + 1587.21 0.1589E-02 + 1589.54 0.1291E-02 + 1591.86 0.1027E-02 + 1594.19 0.8149E-03 + 1596.51 0.6519E-03 + 1598.84 0.5279E-03 + 1601.17 0.4333E-03 + 1603.49 0.3603E-03 + 1605.82 0.3034E-03 + 1608.14 0.2585E-03 + 1610.47 0.2225E-03 + 1612.79 0.1933E-03 + 1615.12 0.1694E-03 + 1617.44 0.1495E-03 + 1619.77 0.1329E-03 + 1622.09 0.1189E-03 + 1624.42 0.1070E-03 + 1626.75 0.9675E-04 + 1629.07 0.8791E-04 + 1631.40 0.8023E-04 + 1633.72 0.7351E-04 + 1636.05 0.6760E-04 + 1638.37 0.6238E-04 + 1640.70 0.5775E-04 + 1643.02 0.5362E-04 + 1645.35 0.4992E-04 + 1647.67 0.4659E-04 + 1650.00 0.4359E-04 + 1652.33 0.4088E-04 + 1654.65 0.3842E-04 + 1656.98 0.3618E-04 + 1659.30 0.3413E-04 + 1661.63 0.3226E-04 + 1663.95 0.3054E-04 + 1666.28 0.2896E-04 + 1668.60 0.2750E-04 + 1670.93 0.2616E-04 + 1673.26 0.2491E-04 + 1675.58 0.2376E-04 + 1677.91 0.2268E-04 + 1680.23 0.2169E-04 + 1682.56 0.2076E-04 + 1684.88 0.1989E-04 + 1687.21 0.1907E-04 + 1689.53 0.1831E-04 + 1691.86 0.1760E-04 + 1694.18 0.1693E-04 + 1696.51 0.1630E-04 + 1698.84 0.1571E-04 + 1701.16 0.1515E-04 + 1703.49 0.1463E-04 + 1705.81 0.1413E-04 + 1708.14 0.1366E-04 + 1710.46 0.1321E-04 + 1712.79 0.1279E-04 + 1715.11 0.1239E-04 + 1717.44 0.1201E-04 + 1719.76 0.1165E-04 + 1722.09 0.1131E-04 + 1724.42 0.1099E-04 + 1726.74 0.1068E-04 + 1729.07 0.1038E-04 + 1731.39 0.1010E-04 + 1733.72 0.9833E-05 + 1736.04 0.9576E-05 + 1738.37 0.9331E-05 + 1740.69 0.9097E-05 + 1743.02 0.8873E-05 + 1745.34 0.8659E-05 + 1747.67 0.8453E-05 + 1750.00 0.8257E-05 + 1752.32 0.8068E-05 + 1754.65 0.7887E-05 + 1756.97 0.7713E-05 + 1759.30 0.7546E-05 + 1761.62 0.7386E-05 + 1763.95 0.7232E-05 + 1766.27 0.7083E-05 + 1768.60 0.6941E-05 + 1770.93 0.6804E-05 + 1773.25 0.6671E-05 + 1775.58 0.6544E-05 + 1777.90 0.6421E-05 + 1780.23 0.6303E-05 + 1782.55 0.6189E-05 + 1784.88 0.6078E-05 + 1787.20 0.5972E-05 + 1789.53 0.5869E-05 + 1791.85 0.5770E-05 + 1794.18 0.5674E-05 + 1796.51 0.5582E-05 + 1798.83 0.5492E-05 + 1801.16 0.5405E-05 + 1803.48 0.5321E-05 + 1805.81 0.5240E-05 + 1808.13 0.5162E-05 + 1810.46 0.5086E-05 + 1812.78 0.5012E-05 + 1815.11 0.4941E-05 + 1817.43 0.4871E-05 + 1819.76 0.4804E-05 + 1822.09 0.4739E-05 + 1824.41 0.4676E-05 + 1826.74 0.4615E-05 + 1829.06 0.4556E-05 + 1831.39 0.4498E-05 + 1833.71 0.4442E-05 + 1836.04 0.4388E-05 + 1838.36 0.4335E-05 + 1840.69 0.4284E-05 + 1843.01 0.4234E-05 + 1845.34 0.4186E-05 + 1847.67 0.4139E-05 + 1849.99 0.4093E-05 + 1852.32 0.4049E-05 + 1854.64 0.4006E-05 + 1856.97 0.3964E-05 + 1859.29 0.3923E-05 + 1861.62 0.3883E-05 + 1863.94 0.3844E-05 + 1866.27 0.3807E-05 + 1868.60 0.3770E-05 + 1870.92 0.3734E-05 + 1873.25 0.3700E-05 + 1875.57 0.3666E-05 + 1877.90 0.3633E-05 + 1880.22 0.3601E-05 + 1882.55 0.3570E-05 + 1884.87 0.3539E-05 + 1887.20 0.3510E-05 + 1889.52 0.3481E-05 + 1891.85 0.3453E-05 + 1894.18 0.3425E-05 + 1896.50 0.3399E-05 + 1898.83 0.3373E-05 + 1901.15 0.3347E-05 + 1903.48 0.3322E-05 + 1905.80 0.3298E-05 + 1908.13 0.3275E-05 + 1910.45 0.3252E-05 + 1912.78 0.3230E-05 + 1915.10 0.3208E-05 + 1917.43 0.3187E-05 + 1919.76 0.3166E-05 + 1922.08 0.3146E-05 + 1924.41 0.3126E-05 + 1926.73 0.3107E-05 + 1929.06 0.3088E-05 + 1931.38 0.3070E-05 + 1933.71 0.3052E-05 + 1936.03 0.3034E-05 + 1938.36 0.3017E-05 + 1940.68 0.3001E-05 + 1943.01 0.2985E-05 + 1945.34 0.2969E-05 + 1947.66 0.2954E-05 + 1949.99 0.2939E-05 + 1952.31 0.2924E-05 + 1954.64 0.2910E-05 + 1956.96 0.2896E-05 + 1959.29 0.2882E-05 + 1961.61 0.2869E-05 + 1963.94 0.2856E-05 + 1966.27 0.2844E-05 + 1968.59 0.2831E-05 + 1970.92 0.2820E-05 + 1973.24 0.2808E-05 + 1975.57 0.2797E-05 + 1977.89 0.2785E-05 + 1980.22 0.2775E-05 + 1982.54 0.2764E-05 + 1984.87 0.2754E-05 + 1987.19 0.2744E-05 + 1989.52 0.2734E-05 + 1991.85 0.2725E-05 + 1994.17 0.2716E-05 + 1996.50 0.2707E-05 + 1998.82 0.2698E-05 + 2001.15 0.2689E-05 + 2003.47 0.2681E-05 + 2005.80 0.2673E-05 + 2008.12 0.2665E-05 + 2010.45 0.2658E-05 + 2012.77 0.2650E-05 + 2015.10 0.2643E-05 + 2017.43 0.2636E-05 + 2019.75 0.2629E-05 + 2022.08 0.2623E-05 + 2024.40 0.2616E-05 + 2026.73 0.2610E-05 + 2029.05 0.2604E-05 + 2031.38 0.2598E-05 + 2033.70 0.2592E-05 + 2036.03 0.2587E-05 + 2038.36 0.2582E-05 + 2040.68 0.2576E-05 + 2043.01 0.2571E-05 + 2045.33 0.2567E-05 + 2047.66 0.2562E-05 + 2049.98 0.2557E-05 + 2052.31 0.2553E-05 + 2054.63 0.2549E-05 + 2056.96 0.2545E-05 + 2059.28 0.2541E-05 + 2061.61 0.2537E-05 + 2063.94 0.2533E-05 + 2066.26 0.2530E-05 + 2068.59 0.2527E-05 + 2070.91 0.2523E-05 + 2073.24 0.2520E-05 + 2075.56 0.2517E-05 + 2077.89 0.2515E-05 + 2080.21 0.2512E-05 + 2082.54 0.2509E-05 + 2084.86 0.2507E-05 + 2087.19 0.2505E-05 + 2089.52 0.2502E-05 + 2091.84 0.2500E-05 + 2094.17 0.2498E-05 + 2096.49 0.2497E-05 + 2098.82 0.2495E-05 + 2101.14 0.2493E-05 + 2103.47 0.2492E-05 + 2105.79 0.2490E-05 + 2108.12 0.2489E-05 + 2110.44 0.2488E-05 + 2112.77 0.2487E-05 + 2115.10 0.2486E-05 + 2117.42 0.2485E-05 + 2119.75 0.2484E-05 + 2122.07 0.2484E-05 + 2124.40 0.2483E-05 + 2126.72 0.2483E-05 + 2129.05 0.2482E-05 + 2131.37 0.2482E-05 + 2133.70 0.2482E-05 + 2136.03 0.2482E-05 + 2138.35 0.2482E-05 + 2140.68 0.2482E-05 + 2143.00 0.2482E-05 + 2145.33 0.2483E-05 + 2147.65 0.2483E-05 + 2149.98 0.2484E-05 + 2152.30 0.2484E-05 + 2154.63 0.2485E-05 + 2156.95 0.2486E-05 + 2159.28 0.2486E-05 + 2161.61 0.2487E-05 + 2163.93 0.2488E-05 + 2166.26 0.2489E-05 + 2168.58 0.2491E-05 + 2170.91 0.2492E-05 + 2173.23 0.2493E-05 + 2175.56 0.2495E-05 + 2177.88 0.2496E-05 + 2180.21 0.2498E-05 + 2182.53 0.2499E-05 + 2184.86 0.2501E-05 + 2187.19 0.2503E-05 + 2189.51 0.2505E-05 + 2191.84 0.2507E-05 + 2194.16 0.2509E-05 + 2196.49 0.2511E-05 + 2198.81 0.2513E-05 + 2201.14 0.2515E-05 + 2203.46 0.2518E-05 + 2205.79 0.2520E-05 + 2208.11 0.2522E-05 + 2210.44 0.2525E-05 + 2212.77 0.2528E-05 + 2215.09 0.2530E-05 + 2217.42 0.2533E-05 + 2219.74 0.2536E-05 + 2222.07 0.2539E-05 + 2224.39 0.2542E-05 + 2226.72 0.2545E-05 + 2229.04 0.2548E-05 + 2231.37 0.2551E-05 + 2233.70 0.2554E-05 + 2236.02 0.2558E-05 + 2238.35 0.2561E-05 + 2240.67 0.2564E-05 + 2243.00 0.2568E-05 + 2245.32 0.2571E-05 + 2247.65 0.2575E-05 + 2249.97 0.2579E-05 + 2252.30 0.2583E-05 + 2254.62 0.2586E-05 + 2256.95 0.2590E-05 + 2259.28 0.2594E-05 + 2261.60 0.2598E-05 + 2263.93 0.2602E-05 + 2266.25 0.2607E-05 + 2268.58 0.2611E-05 + 2270.90 0.2615E-05 + 2273.23 0.2620E-05 + 2275.55 0.2624E-05 + 2277.88 0.2628E-05 + 2280.20 0.2633E-05 + 2282.53 0.2638E-05 + 2284.86 0.2642E-05 + 2287.18 0.2647E-05 + 2289.51 0.2652E-05 + 2291.83 0.2657E-05 + 2294.16 0.2662E-05 + 2296.48 0.2667E-05 + 2298.81 0.2672E-05 + 2301.13 0.2677E-05 + 2303.46 0.2682E-05 + 2305.78 0.2687E-05 + 2308.11 0.2693E-05 + 2310.44 0.2698E-05 + 2312.76 0.2703E-05 + 2315.09 0.2709E-05 + 2317.41 0.2714E-05 + 2319.74 0.2720E-05 + 2322.06 0.2726E-05 + 2324.39 0.2731E-05 + 2326.71 0.2737E-05 + 2329.04 0.2743E-05 + 2331.37 0.2749E-05 + 2333.69 0.2755E-05 + 2336.02 0.2761E-05 + 2338.34 0.2767E-05 + 2340.67 0.2773E-05 + 2342.99 0.2780E-05 + 2345.32 0.2786E-05 + 2347.64 0.2792E-05 + 2349.97 0.2799E-05 + 2352.29 0.2805E-05 + 2354.62 0.2812E-05 + 2356.95 0.2818E-05 + 2359.27 0.2825E-05 + 2361.60 0.2832E-05 + 2363.92 0.2839E-05 + 2366.25 0.2846E-05 + 2368.57 0.2853E-05 + 2370.90 0.2860E-05 + 2373.22 0.2867E-05 + 2375.55 0.2874E-05 + 2377.87 0.2881E-05 + 2380.20 0.2888E-05 + 2382.53 0.2896E-05 + 2384.85 0.2903E-05 + 2387.18 0.2910E-05 + 2389.50 0.2918E-05 + 2391.83 0.2926E-05 + 2394.15 0.2933E-05 + 2396.48 0.2941E-05 + 2398.80 0.2949E-05 + 2401.13 0.2957E-05 + 2403.45 0.2964E-05 + 2405.78 0.2972E-05 + 2408.11 0.2980E-05 + 2410.43 0.2989E-05 + 2412.76 0.2997E-05 + 2415.08 0.3005E-05 + 2417.41 0.3013E-05 + 2419.73 0.3022E-05 + 2422.06 0.3030E-05 + 2424.38 0.3039E-05 + 2426.71 0.3047E-05 + 2429.04 0.3056E-05 + 2431.36 0.3065E-05 + 2433.69 0.3074E-05 + 2436.01 0.3082E-05 + 2438.34 0.3091E-05 + 2440.66 0.3100E-05 + 2442.99 0.3109E-05 + 2445.31 0.3119E-05 + 2447.64 0.3128E-05 + 2449.96 0.3137E-05 + 2452.29 0.3146E-05 + 2454.62 0.3156E-05 + 2456.94 0.3165E-05 + 2459.27 0.3175E-05 + 2461.59 0.3185E-05 + 2463.92 0.3194E-05 + 2466.24 0.3204E-05 + 2468.57 0.3214E-05 + 2470.89 0.3224E-05 + 2473.22 0.3234E-05 + 2475.54 0.3244E-05 + 2477.87 0.3254E-05 + 2480.20 0.3265E-05 + 2482.52 0.3275E-05 + 2484.85 0.3285E-05 + 2487.17 0.3296E-05 + 2489.50 0.3306E-05 + 2491.82 0.3317E-05 + 2494.15 0.3328E-05 + 2496.47 0.3339E-05 + 2498.80 0.3349E-05 + 2501.13 0.3360E-05 + 2503.45 0.3371E-05 + 2505.78 0.3383E-05 + 2508.10 0.3394E-05 + 2510.43 0.3405E-05 + 2512.75 0.3416E-05 + 2515.08 0.3428E-05 + 2517.40 0.3439E-05 + 2519.73 0.3451E-05 + 2522.05 0.3463E-05 + 2524.38 0.3475E-05 + 2526.71 0.3486E-05 + 2529.03 0.3498E-05 + 2531.36 0.3511E-05 + 2533.68 0.3523E-05 + 2536.01 0.3535E-05 + 2538.33 0.3547E-05 + 2540.66 0.3560E-05 + 2542.98 0.3572E-05 + 2545.31 0.3585E-05 + 2547.63 0.3597E-05 + 2549.96 0.3610E-05 + 2552.29 0.3623E-05 + 2554.61 0.3636E-05 + 2556.94 0.3649E-05 + 2559.26 0.3662E-05 + 2561.59 0.3675E-05 + 2563.91 0.3689E-05 + 2566.24 0.3702E-05 + 2568.56 0.3716E-05 + 2570.89 0.3729E-05 + 2573.21 0.3743E-05 + 2575.54 0.3757E-05 + 2577.87 0.3771E-05 + 2580.19 0.3785E-05 + 2582.52 0.3799E-05 + 2584.84 0.3813E-05 + 2587.17 0.3827E-05 + 2589.49 0.3842E-05 + 2591.82 0.3856E-05 + 2594.14 0.3871E-05 + 2596.47 0.3886E-05 + 2598.80 0.3901E-05 + 2601.12 0.3916E-05 + 2603.45 0.3931E-05 + 2605.77 0.3946E-05 + 2608.10 0.3961E-05 + 2610.42 0.3976E-05 + 2612.75 0.3992E-05 + 2615.07 0.4008E-05 + 2617.40 0.4023E-05 + 2619.72 0.4039E-05 + 2622.05 0.4055E-05 + 2624.38 0.4071E-05 + 2626.70 0.4087E-05 + 2629.03 0.4104E-05 + 2631.35 0.4120E-05 + 2633.68 0.4137E-05 + 2636.00 0.4153E-05 + 2638.33 0.4170E-05 + 2640.65 0.4187E-05 + 2642.98 0.4204E-05 + 2645.30 0.4221E-05 + 2647.63 0.4238E-05 + 2649.96 0.4256E-05 + 2652.28 0.4273E-05 + 2654.61 0.4291E-05 + 2656.93 0.4309E-05 + 2659.26 0.4327E-05 + 2661.58 0.4345E-05 + 2663.91 0.4363E-05 + 2666.23 0.4381E-05 + 2668.56 0.4400E-05 + 2670.88 0.4418E-05 + 2673.21 0.4437E-05 + 2675.54 0.4456E-05 + 2677.86 0.4475E-05 + 2680.19 0.4494E-05 + 2682.51 0.4513E-05 + 2684.84 0.4533E-05 + 2687.16 0.4552E-05 + 2689.49 0.4572E-05 + 2691.81 0.4592E-05 + 2694.14 0.4612E-05 + 2696.47 0.4632E-05 + 2698.79 0.4653E-05 + 2701.12 0.4673E-05 + 2703.44 0.4694E-05 + 2705.77 0.4714E-05 + 2708.09 0.4735E-05 + 2710.42 0.4756E-05 + 2712.74 0.4778E-05 + 2715.07 0.4799E-05 + 2717.39 0.4821E-05 + 2719.72 0.4842E-05 + 2722.05 0.4864E-05 + 2724.37 0.4886E-05 + 2726.70 0.4909E-05 + 2729.02 0.4931E-05 + 2731.35 0.4954E-05 + 2733.67 0.4976E-05 + 2736.00 0.4999E-05 + 2738.32 0.5023E-05 + 2740.65 0.5046E-05 + 2742.97 0.5069E-05 + 2745.30 0.5093E-05 + 2747.63 0.5117E-05 + 2749.95 0.5141E-05 + 2752.28 0.5165E-05 + 2754.60 0.5189E-05 + 2756.93 0.5214E-05 + 2759.25 0.5239E-05 + 2761.58 0.5264E-05 + 2763.90 0.5289E-05 + 2766.23 0.5314E-05 + 2768.55 0.5340E-05 + 2770.88 0.5366E-05 + 2773.21 0.5392E-05 + 2775.53 0.5418E-05 + 2777.86 0.5444E-05 + 2780.18 0.5471E-05 + 2782.51 0.5498E-05 + 2784.83 0.5525E-05 + 2787.16 0.5552E-05 + 2789.48 0.5579E-05 + 2791.81 0.5607E-05 + 2794.14 0.5635E-05 + 2796.46 0.5663E-05 + 2798.79 0.5691E-05 + 2801.11 0.5720E-05 + 2803.44 0.5749E-05 + 2805.76 0.5778E-05 + 2808.09 0.5807E-05 + 2810.41 0.5837E-05 + 2812.74 0.5867E-05 + 2815.06 0.5897E-05 + 2817.39 0.5927E-05 + 2819.72 0.5957E-05 + 2822.04 0.5988E-05 + 2824.37 0.6019E-05 + 2826.69 0.6050E-05 + 2829.02 0.6082E-05 + 2831.34 0.6114E-05 + 2833.67 0.6146E-05 + 2835.99 0.6178E-05 + 2838.32 0.6211E-05 + 2840.64 0.6244E-05 + 2842.97 0.6277E-05 + 2845.30 0.6310E-05 + 2847.62 0.6344E-05 + 2849.95 0.6378E-05 + 2852.27 0.6413E-05 + 2854.60 0.6447E-05 + 2856.92 0.6482E-05 + 2859.25 0.6517E-05 + 2861.57 0.6553E-05 + 2863.90 0.6589E-05 + 2866.23 0.6625E-05 + 2868.55 0.6661E-05 + 2870.88 0.6698E-05 + 2873.20 0.6735E-05 + 2875.53 0.6772E-05 + 2877.85 0.6810E-05 + 2880.18 0.6848E-05 + 2882.50 0.6887E-05 + 2884.83 0.6925E-05 + 2887.15 0.6965E-05 + 2889.48 0.7004E-05 + 2891.81 0.7044E-05 + 2894.13 0.7084E-05 + 2896.46 0.7124E-05 + 2898.78 0.7165E-05 + 2901.11 0.7207E-05 + 2903.43 0.7248E-05 + 2905.76 0.7290E-05 + 2908.08 0.7333E-05 + 2910.41 0.7375E-05 + 2912.73 0.7418E-05 + 2915.06 0.7462E-05 + 2917.39 0.7506E-05 + 2919.71 0.7550E-05 + 2922.04 0.7595E-05 + 2924.36 0.7640E-05 + 2926.69 0.7686E-05 + 2929.01 0.7732E-05 + 2931.34 0.7778E-05 + 2933.66 0.7825E-05 + 2935.99 0.7873E-05 + 2938.31 0.7920E-05 + 2940.64 0.7969E-05 + 2942.97 0.8017E-05 + 2945.29 0.8067E-05 + 2947.62 0.8116E-05 + 2949.94 0.8166E-05 + 2952.27 0.8217E-05 + 2954.59 0.8268E-05 + 2956.92 0.8319E-05 + 2959.24 0.8372E-05 + 2961.57 0.8424E-05 + 2963.90 0.8477E-05 + 2966.22 0.8531E-05 + 2968.55 0.8585E-05 + 2970.87 0.8640E-05 + 2973.20 0.8695E-05 + 2975.52 0.8751E-05 + 2977.85 0.8807E-05 + 2980.17 0.8864E-05 + 2982.50 0.8921E-05 + 2984.82 0.8979E-05 + 2987.15 0.9038E-05 + 2989.48 0.9097E-05 + 2991.80 0.9157E-05 + 2994.13 0.9217E-05 + 2996.45 0.9278E-05 + 2998.78 0.9340E-05 + 3001.10 0.9402E-05 + 3003.43 0.9465E-05 + 3005.75 0.9529E-05 + 3008.08 0.9593E-05 + 3010.40 0.9658E-05 + 3012.73 0.9723E-05 + 3015.06 0.9790E-05 + 3017.38 0.9857E-05 + 3019.71 0.9924E-05 + 3022.03 0.9993E-05 + 3024.36 0.1006E-04 + 3026.68 0.1013E-04 + 3029.01 0.1020E-04 + 3031.33 0.1027E-04 + 3033.66 0.1035E-04 + 3035.98 0.1042E-04 + 3038.31 0.1049E-04 + 3040.64 0.1057E-04 + 3042.96 0.1064E-04 + 3045.29 0.1072E-04 + 3047.61 0.1080E-04 + 3049.94 0.1087E-04 + 3052.26 0.1095E-04 + 3054.59 0.1103E-04 + 3056.91 0.1111E-04 + 3059.24 0.1119E-04 + 3061.57 0.1128E-04 + 3063.89 0.1136E-04 + 3066.22 0.1144E-04 + 3068.54 0.1153E-04 + 3070.87 0.1161E-04 + 3073.19 0.1170E-04 + 3075.52 0.1179E-04 + 3077.84 0.1188E-04 + 3080.17 0.1197E-04 + 3082.49 0.1206E-04 + 3084.82 0.1215E-04 + 3087.15 0.1224E-04 + 3089.47 0.1234E-04 + 3091.80 0.1243E-04 + 3094.12 0.1253E-04 + 3096.45 0.1263E-04 + 3098.77 0.1273E-04 + 3101.10 0.1283E-04 + 3103.42 0.1293E-04 + 3105.75 0.1303E-04 + 3108.07 0.1314E-04 + 3110.40 0.1324E-04 + 3112.73 0.1335E-04 + 3115.05 0.1345E-04 + 3117.38 0.1356E-04 + 3119.70 0.1367E-04 + 3122.03 0.1379E-04 + 3124.35 0.1390E-04 + 3126.68 0.1401E-04 + 3129.00 0.1413E-04 + 3131.33 0.1425E-04 + 3133.65 0.1437E-04 + 3135.98 0.1449E-04 + 3138.31 0.1461E-04 + 3140.63 0.1473E-04 + 3142.96 0.1486E-04 + 3145.28 0.1498E-04 + 3147.61 0.1511E-04 + 3149.93 0.1524E-04 + 3152.26 0.1537E-04 + 3154.58 0.1551E-04 + 3156.91 0.1564E-04 + 3159.24 0.1578E-04 + 3161.56 0.1592E-04 + 3163.89 0.1606E-04 + 3166.21 0.1620E-04 + 3168.54 0.1635E-04 + 3170.86 0.1649E-04 + 3173.19 0.1664E-04 + 3175.51 0.1679E-04 + 3177.84 0.1695E-04 + 3180.16 0.1710E-04 + 3182.49 0.1726E-04 + 3184.82 0.1742E-04 + 3187.14 0.1758E-04 + 3189.47 0.1774E-04 + 3191.79 0.1791E-04 + 3194.12 0.1808E-04 + 3196.44 0.1825E-04 + 3198.77 0.1842E-04 + 3201.09 0.1860E-04 + 3203.42 0.1878E-04 + 3205.74 0.1896E-04 + 3208.07 0.1914E-04 + 3210.40 0.1933E-04 + 3212.72 0.1952E-04 + 3215.05 0.1971E-04 + 3217.37 0.1990E-04 + 3219.70 0.2010E-04 + 3222.02 0.2030E-04 + 3224.35 0.2051E-04 + 3226.67 0.2071E-04 + 3229.00 0.2092E-04 + 3231.32 0.2114E-04 + 3233.65 0.2135E-04 + 3235.98 0.2157E-04 + 3238.30 0.2180E-04 + 3240.63 0.2202E-04 + 3242.95 0.2225E-04 + 3245.28 0.2249E-04 + 3247.60 0.2273E-04 + 3249.93 0.2297E-04 + 3252.25 0.2321E-04 + 3254.58 0.2346E-04 + 3256.91 0.2372E-04 + 3259.23 0.2398E-04 + 3261.56 0.2424E-04 + 3263.88 0.2451E-04 + 3266.21 0.2478E-04 + 3268.53 0.2505E-04 + 3270.86 0.2533E-04 + 3273.18 0.2562E-04 + 3275.51 0.2591E-04 + 3277.83 0.2621E-04 + 3280.16 0.2651E-04 + 3282.49 0.2681E-04 + 3284.81 0.2712E-04 + 3287.14 0.2744E-04 + 3289.46 0.2776E-04 + 3291.79 0.2809E-04 + 3294.11 0.2842E-04 + 3296.44 0.2876E-04 + 3298.76 0.2911E-04 + 3301.09 0.2946E-04 + 3303.41 0.2982E-04 + 3305.74 0.3019E-04 + 3308.07 0.3056E-04 + 3310.39 0.3094E-04 + 3312.72 0.3133E-04 + 3315.04 0.3172E-04 + 3317.37 0.3212E-04 + 3319.69 0.3253E-04 + 3322.02 0.3295E-04 + 3324.34 0.3337E-04 + 3326.67 0.3381E-04 + 3329.00 0.3425E-04 + 3331.32 0.3470E-04 + 3333.65 0.3516E-04 + 3335.97 0.3563E-04 + 3338.30 0.3611E-04 + 3340.62 0.3660E-04 + 3342.95 0.3710E-04 + 3345.27 0.3761E-04 + 3347.60 0.3813E-04 + 3349.92 0.3866E-04 + 3352.25 0.3920E-04 + 3354.58 0.3975E-04 + 3356.90 0.4032E-04 + 3359.23 0.4090E-04 + 3361.55 0.4149E-04 + 3363.88 0.4209E-04 + 3366.20 0.4271E-04 + 3368.53 0.4334E-04 + 3370.85 0.4399E-04 + 3373.18 0.4465E-04 + 3375.50 0.4532E-04 + 3377.83 0.4601E-04 + 3380.16 0.4672E-04 + 3382.48 0.4744E-04 + 3384.81 0.4818E-04 + 3387.13 0.4894E-04 + 3389.46 0.4971E-04 + 3391.78 0.5051E-04 + 3394.11 0.5132E-04 + 3396.43 0.5216E-04 + 3398.76 0.5301E-04 + 3401.08 0.5389E-04 + 3403.41 0.5479E-04 + 3405.74 0.5571E-04 + 3408.06 0.5665E-04 + 3410.39 0.5762E-04 + 3412.71 0.5862E-04 + 3415.04 0.5964E-04 + 3417.36 0.6069E-04 + 3419.69 0.6176E-04 + 3422.01 0.6287E-04 + 3424.34 0.6401E-04 + 3426.67 0.6517E-04 + 3428.99 0.6637E-04 + 3431.32 0.6761E-04 + 3433.64 0.6888E-04 + 3435.97 0.7018E-04 + 3438.29 0.7152E-04 + 3440.62 0.7291E-04 + 3442.94 0.7433E-04 + 3445.27 0.7580E-04 + 3447.59 0.7731E-04 + 3449.92 0.7886E-04 + 3452.25 0.8047E-04 + 3454.57 0.8212E-04 + 3456.90 0.8383E-04 + 3459.22 0.8559E-04 + 3461.55 0.8740E-04 + 3463.87 0.8928E-04 + 3466.20 0.9122E-04 + 3468.52 0.9322E-04 + 3470.85 0.9529E-04 + 3473.17 0.9743E-04 + 3475.50 0.9964E-04 + 3477.83 0.1019E-03 + 3480.15 0.1043E-03 + 3482.48 0.1068E-03 + 3484.80 0.1093E-03 + 3487.13 0.1119E-03 + 3489.45 0.1147E-03 + 3491.78 0.1175E-03 + 3494.10 0.1205E-03 + 3496.43 0.1235E-03 + 3498.75 0.1267E-03 + 3501.08 0.1300E-03 + 3503.41 0.1335E-03 + 3505.73 0.1370E-03 + 3508.06 0.1408E-03 + 3510.38 0.1447E-03 + 3512.71 0.1487E-03 + 3515.03 0.1529E-03 + 3517.36 0.1573E-03 + 3519.68 0.1619E-03 + 3522.01 0.1667E-03 + 3524.34 0.1718E-03 + 3526.66 0.1770E-03 + 3528.99 0.1826E-03 + 3531.31 0.1883E-03 + 3533.64 0.1944E-03 + 3535.96 0.2008E-03 + 3538.29 0.2074E-03 + 3540.61 0.2145E-03 + 3542.94 0.2219E-03 + 3545.26 0.2297E-03 + 3547.59 0.2379E-03 + 3549.92 0.2465E-03 + 3552.24 0.2557E-03 + 3554.57 0.2654E-03 + 3556.89 0.2756E-03 + 3559.22 0.2865E-03 + 3561.54 0.2980E-03 + 3563.87 0.3102E-03 + 3566.19 0.3232E-03 + 3568.52 0.3371E-03 + 3570.84 0.3519E-03 + 3573.17 0.3677E-03 + 3575.50 0.3846E-03 + 3577.82 0.4027E-03 + 3580.15 0.4221E-03 + 3582.47 0.4430E-03 + 3584.80 0.4655E-03 + 3587.12 0.4898E-03 + 3589.45 0.5160E-03 + 3591.77 0.5444E-03 + 3594.10 0.5752E-03 + 3596.42 0.6088E-03 + 3598.75 0.6455E-03 + 3601.08 0.6855E-03 + 3603.40 0.7295E-03 + 3605.73 0.7778E-03 + 3608.05 0.8311E-03 + 3610.38 0.8902E-03 + 3612.70 0.9558E-03 + 3615.03 0.1029E-02 + 3617.35 0.1111E-02 + 3619.68 0.1203E-02 + 3622.01 0.1307E-02 + 3624.33 0.1425E-02 + 3626.66 0.1560E-02 + 3628.98 0.1715E-02 + 3631.31 0.1894E-02 + 3633.63 0.2102E-02 + 3635.96 0.2346E-02 + 3638.28 0.2634E-02 + 3640.61 0.2978E-02 + 3642.93 0.3392E-02 + 3645.26 0.3895E-02 + 3647.59 0.4514E-02 + 3649.91 0.5285E-02 + 3652.24 0.6257E-02 + 3654.56 0.7500E-02 + 3656.89 0.9109E-02 + 3659.21 0.1121E-01 + 3661.54 0.1398E-01 + 3663.86 0.1759E-01 + 3666.19 0.2214E-01 + 3668.51 0.2742E-01 + 3670.84 0.3250E-01 + 3673.17 0.3563E-01 + 3675.49 0.3525E-01 + 3677.82 0.3158E-01 + 3680.14 0.2634E-01 + 3682.47 0.2116E-01 + 3684.79 0.1681E-01 + 3687.12 0.1339E-01 + 3689.44 0.1078E-01 + 3691.77 0.8794E-02 + 3694.10 0.7275E-02 + 3696.42 0.6100E-02 + 3698.75 0.5181E-02 + 3701.07 0.4452E-02 + 3703.40 0.3867E-02 + 3705.72 0.3392E-02 + 3708.05 0.3004E-02 + 3710.37 0.2682E-02 + 3712.70 0.2414E-02 + 3715.02 0.2190E-02 + 3717.35 0.2001E-02 + 3719.68 0.1841E-02 + 3722.00 0.1705E-02 + 3724.33 0.1591E-02 + 3726.65 0.1494E-02 + 3728.98 0.1413E-02 + 3731.30 0.1346E-02 + 3733.63 0.1292E-02 + 3735.95 0.1250E-02 + 3738.28 0.1219E-02 + 3740.60 0.1200E-02 + 3742.93 0.1192E-02 + 3745.26 0.1196E-02 + 3747.58 0.1213E-02 + 3749.91 0.1244E-02 + 3752.23 0.1293E-02 + 3754.56 0.1362E-02 + 3756.88 0.1457E-02 + 3759.21 0.1582E-02 + 3761.53 0.1748E-02 + 3763.86 0.1966E-02 + 3766.18 0.2254E-02 + 3768.51 0.2637E-02 + 3770.84 0.3145E-02 + 3773.16 0.3820E-02 + 3775.49 0.4703E-02 + 3777.81 0.5810E-02 + 3780.14 0.7064E-02 + 3782.46 0.8201E-02 + 3784.79 0.8784E-02 + 3787.11 0.8505E-02 + 3789.44 0.7509E-02 + 3791.77 0.6234E-02 + 3794.09 0.5026E-02 + 3796.42 0.4027E-02 + 3798.74 0.3248E-02 + 3801.07 0.2652E-02 + 3803.39 0.2197E-02 + 3805.72 0.1846E-02 + 3808.04 0.1573E-02 + 3810.37 0.1357E-02 + 3812.69 0.1184E-02 + 3815.02 0.1043E-02 + 3817.35 0.9273E-03 + 3819.67 0.8311E-03 + 3822.00 0.7502E-03 + 3824.32 0.6816E-03 + 3826.65 0.6229E-03 + 3828.97 0.5721E-03 + 3831.30 0.5280E-03 + 3833.62 0.4893E-03 + 3835.95 0.4552E-03 + 3838.27 0.4250E-03 + 3840.60 0.3980E-03 + 3842.93 0.3739E-03 + 3845.25 0.3521E-03 + 3847.58 0.3325E-03 diff --git a/QA/tests/h2o_raman_1/h2o_raman_1.out b/QA/tests/h2o_raman_1/h2o_raman_1.out index b6cf4ecfd3..2e5fa9b8fb 100644 --- a/QA/tests/h2o_raman_1/h2o_raman_1.out +++ b/QA/tests/h2o_raman_1/h2o_raman_1.out @@ -1,5 +1,6 @@ - argument 1 = h2o_raman_1.nw - + argument 1 = ./h2o_raman_1.nw +All connections between all procs tested: SUCCESS + ============================== echo of input deck ============================== @@ -41,6 +42,10 @@ raman normal end +driver + clear +end + task dft optimize task dft raman ================================================================================ @@ -48,26 +53,26 @@ task dft raman - - - Northwest Computational Chemistry Package (NWChem) 6.5 + + + Northwest Computational Chemistry Package (NWChem) 6.6 ------------------------------------------------------ - - + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - - Copyright (c) 1994-2014 + + Copyright (c) 1994-2015 Pacific Northwest National Laboratory Battelle Memorial Institute - + NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file - + ACKNOWLEDGMENT -------------- @@ -83,48 +88,48 @@ task dft raman Job information --------------- - hostname = orion - program = ../../../bin/LINUX64/nwchem - date = Fri Aug 29 14:28:37 2014 + hostname = g0 + program = /dtemp/niri/exec/nwchem66-09222015 + date = Tue Sep 22 16:23:15 2015 - compiled = Fri_Aug_29_10:57:30_2014 - source = /home/niri/nwchem/nwchem-6.5 - nwchem branch = 6.5 - nwchem revision = 26025 - ga revision = 10501 - input = h2o_raman_1.nw + compiled = Tue_Sep_22_16:02:45_2015 + source = /home/niri/nwchem/cascade/nwchem-6.6 + nwchem branch = 6.6 + nwchem revision = 27461 + ga revision = 10584 + input = ./h2o_raman_1.nw prefix = h2o_raman_1. data base = ./h2o_raman_1.db status = startup - nproc = 4 - time left = -1s + nproc = 32 + time left = 1771s Memory information ------------------ - heap = 13107196 doubles = 100.0 Mbytes - stack = 13107201 doubles = 100.0 Mbytes + heap = 13107198 doubles = 100.0 Mbytes + stack = 13107195 doubles = 100.0 Mbytes global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) - total = 52428797 doubles = 400.0 Mbytes + total = 52428793 doubles = 400.0 Mbytes verify = yes hardfail = no Directory information --------------------- - + 0 permanent = . 0 scratch = . - - - - + + + + NWChem Input Module ------------------- - - + + TDDFT h2o BP86/aug-cc-pVDZ -------------------------- @@ -133,30 +138,30 @@ task dft raman Turning off AUTOSYM since SYMMETRY directive was detected! - + ------ auto-z ------ - - + + Geometry "geometry" -> "" ------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.11920704 2 H 1.0000 0.75933475 0.00000000 -0.47682817 3 H 1.0000 -0.75933475 0.00000000 -0.47682817 - + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 9.1194413826 @@ -165,21 +170,21 @@ task dft raman X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 0.96532 2 Stretch 1 3 0.96532 3 Bend 2 1 3 103.74015 - - + + XYZ format geometry ------------------- 3 @@ -187,7 +192,7 @@ task dft raman O 0.00000000 0.00000000 0.11920704 H 0.75933475 0.00000000 -0.47682817 H -0.75933475 0.00000000 -0.47682817 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -214,7 +219,8 @@ task dft raman library name resolved from: environment - library file name is: + library file name is: < + /home/scicons/cascade/apps/nwchem-6.5/src/basis/libraries/> Basis "ao basis" -> "" (spherical) ----- @@ -230,7 +236,7 @@ task dft raman 1 S 1.32700000E+01 0.448719 1 S 5.02500000E+00 0.270952 1 S 1.01300000E+00 0.015458 - + 2 S 1.17200000E+04 -0.000160 2 S 1.75900000E+03 -0.001263 2 S 4.00800000E+02 -0.006267 @@ -239,23 +245,23 @@ task dft raman 2 S 1.32700000E+01 -0.165411 2 S 5.02500000E+00 -0.116955 2 S 1.01300000E+00 0.557368 - + 3 S 3.02300000E-01 1.000000 - + 4 S 7.89600000E-02 1.000000 - + 5 P 1.77000000E+01 0.043018 5 P 3.85400000E+00 0.228913 5 P 1.04600000E+00 0.508728 - + 6 P 2.75300000E-01 1.000000 - + 7 P 6.85600000E-02 1.000000 - + 8 D 1.18500000E+00 1.000000 - + 9 D 3.32000000E-01 1.000000 - + H (Hydrogen) ------------ Exponent Coefficients @@ -263,15 +269,15 @@ task dft raman 1 S 1.30100000E+01 0.019685 1 S 1.96200000E+00 0.137977 1 S 4.44600000E-01 0.478148 - + 2 S 1.22000000E-01 1.000000 - + 3 S 2.97400000E-02 1.000000 - + 4 P 7.27000000E-01 1.000000 - + 5 P 1.41000000E-01 1.000000 - + Summary of "ao basis" -> "" (spherical) @@ -283,17 +289,20 @@ task dft raman perdew86 is a nonlocal functional; adding perdew81 local functional. - - + + Deleted DRIVER restart files + + + NWChem Geometry Optimization ---------------------------- - - - - + + + + TDDFT h2o BP86/aug-cc-pVDZ - - + + maximum gradient threshold (gmax) = 0.000450 rms gradient threshold (grms) = 0.000300 maximum cartesian step threshold (xmax) = 0.001800 @@ -317,38 +326,38 @@ task dft raman Energy Minimization ------------------- - + Names of Z-matrix variables 1 2 3 - + Variables with the same non-blank name are constrained to be equal - - + + Using diagonal initial Hessian Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10 -------- Step 0 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.11920704 2 H 1.0000 0.75933475 0.00000000 -0.47682817 3 H 1.0000 -0.75933475 0.00000000 -0.47682817 - + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 9.1194413826 @@ -357,15 +366,15 @@ task dft raman X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + NWChem DFT Module ----------------- - - + + TDDFT h2o BP86/aug-cc-pVDZ - - + + Summary of "ao basis" -> "ao basis" (spherical) @@ -381,7 +390,7 @@ task dft raman convergence criterion. tol_rho modified to match energy convergence criterion. - + General Information ------------------- SCF calculation type: DFT @@ -400,13 +409,13 @@ task dft raman Convergence on energy requested: 1.00D-08 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Becke 1988 Exchange Functional 1.000 Perdew 1981 Correlation Functional 1.000 local Perdew 1986 Correlation Functional 1.000 non-local - + Grid Information ---------------- Grid used for XC integration: medium @@ -419,7 +428,7 @@ task dft raman Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -434,7 +443,7 @@ task dft raman dE on: start N/A start dE off: 2 iters N/A 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-11 @@ -443,12 +452,12 @@ task dft raman XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-09 - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -75.76548395 - + Non-variational initial energy ------------------------------ @@ -457,99 +466,99 @@ task dft raman 2-e energy = 36.497044 HOMO = -0.480548 LUMO = 0.011376 + + Time after variat. SCF: 5.1 + Time prior to 1st pass: 5.1 - Time after variat. SCF: 0.1 - Time prior to 1st pass: 0.1 - - Grid_pts file = ./h2o_raman_1.gridpts.0 + Grid_pts file = ./h2o_raman_1.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 90686 + Max. records in memory = 2 Max. recs in file = 412291097 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.02 13019140 - Stack Space remaining (MW): 13.11 13106844 + Heap Space remaining (MW): 13.08 13080590 + Stack Space remaining (MW): 13.11 13106836 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4025193584 -8.55D+01 2.10D-02 3.97D-01 0.4 - d= 0,ls=0.0,diis 2 -76.3247685864 7.78D-02 1.14D-02 1.24D+00 0.6 - d= 0,ls=0.0,diis 3 -76.4430392576 -1.18D-01 1.40D-03 1.90D-02 0.8 - d= 0,ls=0.0,diis 4 -76.4447629003 -1.72D-03 2.23D-04 4.10D-04 1.0 - d= 0,ls=0.0,diis 5 -76.4448063403 -4.34D-05 4.93D-05 4.10D-07 1.2 - d= 0,ls=0.0,diis 6 -76.4448063857 -4.54D-08 3.51D-06 4.50D-08 1.4 - d= 0,ls=0.0,diis 7 -76.4448063903 -4.58D-09 1.68D-07 1.24D-10 1.6 + d= 0,ls=0.0,diis 1 -76.4025193583 -8.55D+01 2.10D-02 3.97D-01 5.8 + d= 0,ls=0.0,diis 2 -76.3247685864 7.78D-02 1.14D-02 1.24D+00 5.8 + d= 0,ls=0.0,diis 3 -76.4430392576 -1.18D-01 1.40D-03 1.90D-02 5.8 + d= 0,ls=0.0,diis 4 -76.4447629003 -1.72D-03 2.23D-04 4.10D-04 5.9 + d= 0,ls=0.0,diis 5 -76.4448063403 -4.34D-05 4.93D-05 4.10D-07 5.9 + d= 0,ls=0.0,diis 6 -76.4448063857 -4.54D-08 3.51D-06 4.50D-08 5.9 + d= 0,ls=0.0,diis 7 -76.4448063903 -4.58D-09 1.68D-07 1.24D-10 5.9 - Total DFT energy = -76.444806390290 - One electron energy = -122.773790879480 - Coulomb energy = 46.521282992459 - Exchange-Corr. energy = -9.311739885821 + Total DFT energy = -76.444806390278 + One electron energy = -122.773790879515 + Coulomb energy = 46.521282992514 + Exchange-Corr. energy = -9.311739885829 Nuclear repulsion energy = 9.119441382552 Numeric. integr. density = 9.999999090736 - Total iterative time = 1.5s - + Total iterative time = 0.8s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-1.880372D+01 - MO Center= 4.7D-15, 9.0D-17, 1.2D-01, r^2= 1.5D-02 + MO Center= 4.6D-15, 6.6D-17, 1.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 1.004936 1 O s - + Vector 2 Occ=2.000000D+00 E=-9.361153D-01 MO Center= 6.8D-12, 3.4D-14, -8.7D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.448035 1 O s 3 0.352237 1 O s 24 0.216289 2 H s 33 0.216289 3 H s - + Vector 3 Occ=2.000000D+00 E=-4.856832D-01 - MO Center= -3.9D-12, 9.2D-15, -9.7D-02, r^2= 7.8D-01 + MO Center= -3.9D-12, 1.0D-14, -9.7D-02, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.517400 1 O px 24 0.363289 2 H s 33 -0.363289 3 H s - + Vector 4 Occ=2.000000D+00 E=-3.480403D-01 - MO Center= 2.9D-12, 3.5D-14, 1.8D-01, r^2= 7.5D-01 + MO Center= 3.0D-12, 3.7D-14, 1.8D-01, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.549159 1 O pz 3 0.339046 1 O s 10 0.288975 1 O pz 24 -0.210295 2 H s 33 -0.210295 3 H s 2 0.171708 1 O s - + Vector 5 Occ=2.000000D+00 E=-2.691607D-01 - MO Center= 1.7D-12, -5.4D-14, 7.2D-02, r^2= 7.3D-01 + MO Center= 1.7D-12, -4.4D-14, 7.2D-02, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.632456 1 O py 9 0.415487 1 O py - + Vector 6 Occ=0.000000D+00 E=-3.078872D-02 - MO Center= -9.6D-11, 1.0D-12, -7.4D-01, r^2= 6.9D+00 + MO Center= 5.7D-11, 1.2D-13, -7.4D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.547908 1 O s 26 -0.520254 2 H s 35 -0.520254 3 H s 25 -0.344272 2 H s 34 -0.344272 3 H s 3 0.307608 1 O s 7 -0.171990 1 O pz 10 -0.159547 1 O pz - + Vector 7 Occ=0.000000D+00 E= 1.910421D-02 - MO Center= -1.2D-10, -4.6D-12, -7.7D-01, r^2= 1.2D+01 + MO Center= -6.3D-11, 2.1D-14, -7.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 2.427769 2 H s 35 -2.427769 3 H s 11 -0.555296 1 O px 25 0.506768 2 H s 34 -0.506768 3 H s 5 -0.184031 1 O px 8 -0.181922 1 O px - + Vector 8 Occ=0.000000D+00 E= 9.081315D-02 - MO Center= -1.9D-11, 1.3D-11, -5.2D-02, r^2= 1.0D+01 + MO Center= 7.3D-11, -4.3D-14, -5.2D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 3.343623 1 O s 13 -1.114627 1 O pz @@ -557,16 +566,16 @@ task dft raman 26 -0.920976 2 H s 35 -0.920976 3 H s 30 0.326768 2 H px 39 -0.326768 3 H px 7 0.263168 1 O pz 32 -0.258432 2 H pz - + Vector 9 Occ=0.000000D+00 E= 1.176464D-01 - MO Center= 5.3D-12, -3.7D-12, 2.5D-01, r^2= 5.9D+00 + MO Center= 5.5D-12, 2.8D-14, 2.5D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.266976 1 O py 9 -0.267431 1 O py 6 -0.258399 1 O py - + Vector 10 Occ=0.000000D+00 E= 1.245759D-01 - MO Center= 1.6D-10, -2.1D-12, 7.1D-02, r^2= 6.9D+00 + MO Center= 1.8D-10, 8.3D-14, 7.1D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.232464 1 O pz 25 0.601875 2 H s @@ -574,9 +583,9 @@ task dft raman 35 -0.370540 3 H s 3 -0.316868 1 O s 4 0.299881 1 O s 30 0.194658 2 H px 39 -0.194658 3 H px 32 -0.185697 2 H pz - + Vector 11 Occ=0.000000D+00 E= 1.302409D-01 - MO Center= -5.1D-11, 3.4D-12, -7.3D-01, r^2= 7.4D+00 + MO Center= -2.3D-10, 1.4D-14, -7.3D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 2.173065 2 H s 35 -2.173065 3 H s @@ -584,9 +593,9 @@ task dft raman 41 -0.484298 3 H pz 30 -0.422007 2 H px 39 -0.422007 3 H px 5 0.372361 1 O px 25 0.225406 2 H s 34 -0.225406 3 H s - + Vector 12 Occ=0.000000D+00 E= 1.751829D-01 - MO Center= -1.0D-10, 5.9D-12, 5.5D-01, r^2= 7.7D+00 + MO Center= -7.2D-12, 2.9D-14, 5.5D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 2.783734 1 O px 25 -2.248450 2 H s @@ -594,9 +603,9 @@ task dft raman 35 2.085353 3 H s 8 0.287558 1 O px 30 0.224722 2 H px 39 0.224722 3 H px 24 -0.177794 2 H s 33 0.177794 3 H s - + Vector 13 Occ=0.000000D+00 E= 2.151011D-01 - MO Center= 1.1D-10, -1.3D-12, -1.4D-01, r^2= 4.8D+00 + MO Center= 4.6D-12, -9.1D-14, -1.4D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 4.687792 1 O s 25 -2.229313 2 H s @@ -604,15 +613,15 @@ task dft raman 32 -0.477173 2 H pz 41 -0.477173 3 H pz 26 -0.412232 2 H s 35 -0.412232 3 H s 30 -0.262537 2 H px 39 0.262537 3 H px - + Vector 14 Occ=0.000000D+00 E= 2.681144D-01 - MO Center= 3.1D-11, -5.9D-12, -5.0D-01, r^2= 3.8D+00 + MO Center= 3.1D-11, -2.1D-14, -5.0D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.078759 2 H py 40 -1.078759 3 H py - + Vector 15 Occ=0.000000D+00 E= 2.752213D-01 - MO Center= 1.2D-10, 1.4D-12, -2.0D-02, r^2= 5.1D+00 + MO Center= -2.1D-12, -4.7D-14, -2.0D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 4.540947 1 O s 25 -2.272959 2 H s @@ -620,17 +629,17 @@ task dft raman 10 -0.647497 1 O pz 32 0.606910 2 H pz 41 0.606910 3 H pz 30 0.419803 2 H px 39 -0.419803 3 H px 26 -0.376371 2 H s - + Vector 16 Occ=0.000000D+00 E= 3.044394D-01 - MO Center= -3.7D-11, -8.9D-12, -3.0D-01, r^2= 4.4D+00 + MO Center= -3.7D-11, -3.0D-14, -3.0D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.273971 1 O py 31 -1.149142 2 H py 40 -1.149142 3 H py 9 0.542482 1 O py 6 0.174312 1 O py - + Vector 17 Occ=0.000000D+00 E= 4.333902D-01 - MO Center= -4.4D-11, -8.6D-13, -3.9D-01, r^2= 5.4D+00 + MO Center= -9.3D-12, -4.6D-16, -3.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 2.391830 1 O px 30 -1.723539 2 H px @@ -638,9 +647,9 @@ task dft raman 41 1.300146 3 H pz 26 -1.134629 2 H s 35 1.134629 3 H s 8 0.325798 1 O px 5 0.160008 1 O px 25 0.160457 2 H s - + Vector 18 Occ=0.000000D+00 E= 4.800733D-01 - MO Center= -9.4D-10, 1.3D-12, -6.7D-01, r^2= 5.1D+00 + MO Center= 1.5D-10, 6.7D-15, -6.7D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 5.079763 1 O s 25 -2.703880 2 H s @@ -648,9 +657,9 @@ task dft raman 30 1.281524 2 H px 39 -1.281524 3 H px 32 -1.149723 2 H pz 41 -1.149723 3 H pz 26 -0.594678 2 H s 35 -0.594678 3 H s - + Vector 19 Occ=0.000000D+00 E= 5.030883D-01 - MO Center= 1.0D-09, 1.5D-12, -5.4D-01, r^2= 4.9D+00 + MO Center= -1.5D-10, -9.0D-15, -5.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 6.256018 2 H s 34 -6.256018 3 H s @@ -658,7 +667,7 @@ task dft raman 11 -1.438013 1 O px 32 1.334855 2 H pz 41 -1.334855 3 H pz 26 1.278067 2 H s 35 -1.278067 3 H s 8 -1.195459 1 O px - + center of mass -------------- @@ -669,34 +678,96 @@ task dft raman 2.270969023714 0.000000000000 0.000000000000 0.000000000000 6.421267634361 0.000000000000 0.000000000000 0.000000000000 4.150298610647 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 1 0 0 1 -0.712553 -0.356277 -0.356277 0.000000 - + 2 2 0 0 -3.428238 -3.773156 -3.773156 4.118075 - 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 2 0 2 0 -5.836682 -2.918341 -2.918341 0.000000 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -4.848798 -3.439318 -3.439318 2.029839 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 41 + number of shells: 19 + Convergence on energy requested: 1.00D-08 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 1988 Exchange Functional 1.000 + Perdew 1981 Correlation Functional 1.000 local + Perdew 1986 Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 49 9.0 434 + H 0.35 45 11.0 434 + Grid pruning is: on + Number of quadrature shells: 139 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + Damping( 0%) Levelshifting(0.0) DIIS + --------------- ------------------- --------------- + dE on: start N/A start + dE off: 2 iters N/A 30 iters + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 18 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-09 + + NWChem DFT Gradient Module -------------------------- - - + + TDDFT h2o BP86/aug-cc-pVDZ - - + + charge = 0.00 wavefunction = closed shell @@ -707,21 +778,21 @@ task dft raman atom coordinates gradient x y z x y z - 1 O 0.000000 0.000000 0.225269 0.000000 0.000000 -0.009768 + 1 O 0.000000 0.000000 0.225269 -0.000000 -0.000000 -0.009768 2 H 1.434935 0.000000 -0.901075 -0.007314 0.000000 0.004884 3 H -1.434935 0.000000 -0.901075 0.007314 0.000000 0.004884 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.36 | + | CPU | 0.01 | 0.09 | ---------------------------------------- - | WALL | 0.00 | 0.42 | + | WALL | 0.01 | 0.09 | ---------------------------------------- @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -76.44480639 0.0D+00 0.00877 0.00717 0.00000 0.00000 3.4 +@ 0 -76.44480639 0.0D+00 0.00877 0.00717 0.00000 0.00000 24.7 @@ -730,21 +801,21 @@ task dft raman -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.96532 -0.00877 2 Stretch 1 3 0.96532 -0.00877 3 Bend 2 1 3 103.74015 -0.00065 - - + + NWChem DFT Module ----------------- - - + + TDDFT h2o BP86/aug-cc-pVDZ - - + + Summary of "ao basis" -> "ao basis" (spherical) @@ -756,7 +827,7 @@ task dft raman Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -775,13 +846,13 @@ task dft raman Convergence on energy requested: 1.00D-08 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Becke 1988 Exchange Functional 1.000 Perdew 1981 Correlation Functional 1.000 local Perdew 1986 Correlation Functional 1.000 non-local - + Grid Information ---------------- Grid used for XC integration: medium @@ -794,7 +865,7 @@ task dft raman Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -809,7 +880,7 @@ task dft raman dE on: start N/A start dE off: 2 iters N/A 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-11 @@ -823,97 +894,97 @@ task dft raman TDDFT h2o BP86/aug-cc-pVDZ - Time after variat. SCF: 2.4 - Time prior to 1st pass: 2.4 + Time after variat. SCF: 6.4 + Time prior to 1st pass: 6.4 - Grid_pts file = ./h2o_raman_1.gridpts.0 + Grid_pts file = ./h2o_raman_1.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 90686 + Max. records in memory = 2 Max. recs in file = 412291137 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.02 13019140 - Stack Space remaining (MW): 13.11 13106844 + Heap Space remaining (MW): 13.08 13080590 + Stack Space remaining (MW): 13.11 13106836 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4448210858 -8.54D+01 9.43D-04 9.34D-04 2.6 - d= 0,ls=0.0,diis 2 -76.4449152841 -9.42D-05 2.11D-04 9.99D-05 2.8 - d= 0,ls=0.0,diis 3 -76.4449076576 7.63D-06 1.31D-04 1.86D-04 3.0 - d= 0,ls=0.0,diis 4 -76.4449244710 -1.68D-05 1.38D-05 1.63D-06 3.2 - d= 0,ls=0.0,diis 5 -76.4449246361 -1.65D-07 9.05D-07 5.99D-09 3.5 - d= 0,ls=0.0,diis 6 -76.4449246367 -5.90D-10 7.60D-08 9.68D-12 3.7 + d= 0,ls=0.0,diis 1 -76.4448210858 -8.54D+01 9.43D-04 9.34D-04 6.5 + d= 0,ls=0.0,diis 2 -76.4449152841 -9.42D-05 2.11D-04 9.99D-05 6.6 + d= 0,ls=0.0,diis 3 -76.4449076576 7.63D-06 1.31D-04 1.86D-04 6.6 + d= 0,ls=0.0,diis 4 -76.4449244710 -1.68D-05 1.38D-05 1.63D-06 6.6 + d= 0,ls=0.0,diis 5 -76.4449246361 -1.65D-07 9.05D-07 5.99D-09 6.6 + d= 0,ls=0.0,diis 6 -76.4449246367 -5.90D-10 7.60D-08 9.68D-12 6.6 - Total DFT energy = -76.444924636679 - One electron energy = -122.557809664127 - Coulomb energy = 46.415386656988 - Exchange-Corr. energy = -9.299634279179 - Nuclear repulsion energy = 8.997132649638 + Total DFT energy = -76.444924636704 + One electron energy = -122.557809664198 + Coulomb energy = 46.415386657033 + Exchange-Corr. energy = -9.299634279189 + Nuclear repulsion energy = 8.997132649650 - Numeric. integr. density = 9.999999644302 - - Total iterative time = 1.3s + Numeric. integr. density = 9.999999644303 + Total iterative time = 0.2s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-1.880547D+01 - MO Center= -8.5D-10, 2.9D-19, 1.2D-01, r^2= 1.5D-02 + MO Center= -8.5D-10, 3.6D-19, 1.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 1.004918 1 O s - + Vector 2 Occ=2.000000D+00 E=-9.305553D-01 - MO Center= -1.6D-09, 1.4D-16, -8.0D-02, r^2= 5.0D-01 + MO Center= -1.6D-09, 3.4D-16, -8.0D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.449447 1 O s 3 0.363334 1 O s 24 0.209846 2 H s 33 0.209846 3 H s - + Vector 3 Occ=2.000000D+00 E=-4.820115D-01 - MO Center= 6.6D-10, 6.7D-17, -9.5D-02, r^2= 7.9D-01 + MO Center= 6.6D-10, 1.4D-16, -9.5D-02, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.515730 1 O px 24 0.360221 2 H s 33 -0.360221 3 H s 8 0.151210 1 O px - + Vector 4 Occ=2.000000D+00 E=-3.465531D-01 - MO Center= -6.0D-10, 1.3D-16, 1.8D-01, r^2= 7.6D-01 + MO Center= -6.0D-10, 8.3D-16, 1.8D-01, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.548582 1 O pz 3 0.334181 1 O s 10 0.291056 1 O pz 24 -0.210497 2 H s 33 -0.210497 3 H s 2 0.170139 1 O s - + Vector 5 Occ=2.000000D+00 E=-2.680876D-01 - MO Center= -8.8D-10, -1.1D-15, 7.6D-02, r^2= 7.3D-01 + MO Center= -8.8D-10, -1.2D-15, 7.6D-02, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.632634 1 O py 9 0.416146 1 O py - + Vector 6 Occ=0.000000D+00 E=-3.235231D-02 - MO Center= 7.5D-09, 4.3D-16, -7.3D-01, r^2= 6.7D+00 + MO Center= 7.1D-09, 4.1D-15, -7.3D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.530888 1 O s 26 -0.509533 2 H s 35 -0.509533 3 H s 25 -0.346393 2 H s 34 -0.346393 3 H s 3 0.309465 1 O s 7 -0.179539 1 O pz 10 -0.165366 1 O pz - + Vector 7 Occ=0.000000D+00 E= 1.813204D-02 - MO Center= -1.4D-08, 2.5D-16, -7.7D-01, r^2= 1.2D+01 + MO Center= -1.4D-08, -1.7D-15, -7.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 2.362376 2 H s 35 -2.362377 3 H s 11 -0.547983 1 O px 25 0.498768 2 H s 34 -0.498768 3 H s 5 -0.192199 1 O px 8 -0.186454 1 O px - + Vector 8 Occ=0.000000D+00 E= 8.939906D-02 - MO Center= 3.8D-08, 9.1D-16, -9.7D-02, r^2= 1.1D+01 + MO Center= 3.8D-08, 4.9D-15, -9.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 3.259697 1 O s 13 -1.054647 1 O pz @@ -921,16 +992,16 @@ TDDFT h2o BP86/aug-cc-pVDZ 25 -0.879033 2 H s 34 -0.879033 3 H s 30 0.334183 2 H px 39 -0.334183 3 H px 7 0.264977 1 O pz 32 -0.259604 2 H pz - + Vector 9 Occ=0.000000D+00 E= 1.177850D-01 - MO Center= -1.6D-11, -2.2D-16, 2.5D-01, r^2= 5.9D+00 + MO Center= -1.6D-11, -1.9D-14, 2.5D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.260637 1 O py 9 -0.272249 1 O py 6 -0.259340 1 O py - + Vector 10 Occ=0.000000D+00 E= 1.234083D-01 - MO Center= 3.6D-08, -1.2D-16, 9.6D-02, r^2= 6.7D+00 + MO Center= 3.2D-08, 4.2D-15, 9.6D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.284963 1 O pz 25 0.684221 2 H s @@ -938,9 +1009,9 @@ TDDFT h2o BP86/aug-cc-pVDZ 26 -0.329240 2 H s 35 -0.329239 3 H s 30 0.174289 2 H px 39 -0.174289 3 H px 32 -0.159833 2 H pz 41 -0.159833 3 H pz - + Vector 11 Occ=0.000000D+00 E= 1.260235D-01 - MO Center= -7.1D-08, 4.5D-17, -7.2D-01, r^2= 7.4D+00 + MO Center= -6.8D-08, 7.3D-16, -7.2D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 2.109836 2 H s 35 -2.109836 3 H s @@ -948,9 +1019,9 @@ TDDFT h2o BP86/aug-cc-pVDZ 41 -0.465765 3 H pz 30 -0.404025 2 H px 39 -0.404025 3 H px 5 0.373288 1 O px 24 -0.177312 2 H s 33 0.177312 3 H s - + Vector 12 Occ=0.000000D+00 E= 1.747028D-01 - MO Center= 6.6D-09, -6.5D-16, 5.5D-01, r^2= 7.8D+00 + MO Center= 7.8D-09, 1.4D-15, 5.5D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 2.797106 1 O px 25 -2.209892 2 H s @@ -958,9 +1029,9 @@ TDDFT h2o BP86/aug-cc-pVDZ 35 2.096722 3 H s 8 0.276562 1 O px 30 0.236969 2 H px 39 0.236969 3 H px 24 -0.171243 2 H s 33 0.171243 3 H s - + Vector 13 Occ=0.000000D+00 E= 2.128641D-01 - MO Center= 1.2D-08, -1.1D-15, -1.2D-01, r^2= 4.9D+00 + MO Center= 1.2D-08, 3.1D-15, -1.2D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 4.702812 1 O s 25 -2.209100 2 H s @@ -968,15 +1039,15 @@ TDDFT h2o BP86/aug-cc-pVDZ 32 -0.484384 2 H pz 41 -0.484384 3 H pz 26 -0.425152 2 H s 35 -0.425152 3 H s 10 -0.239429 1 O pz 30 -0.236004 2 H px - + Vector 14 Occ=0.000000D+00 E= 2.665056D-01 - MO Center= 6.0D-09, 1.7D-15, -5.0D-01, r^2= 3.8D+00 + MO Center= 6.0D-09, -1.4D-15, -5.0D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.064970 2 H py 40 -1.064970 3 H py - + Vector 15 Occ=0.000000D+00 E= 2.740221D-01 - MO Center= -1.8D-08, 5.1D-16, -1.0D-02, r^2= 5.1D+00 + MO Center= -1.8D-08, 2.5D-15, -1.0D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 4.517529 1 O s 25 -2.258443 2 H s @@ -984,17 +1055,17 @@ TDDFT h2o BP86/aug-cc-pVDZ 10 -0.637281 1 O pz 32 0.600759 2 H pz 41 0.600760 3 H pz 30 0.432900 2 H px 39 -0.432900 3 H px 26 -0.375689 2 H s - + Vector 16 Occ=0.000000D+00 E= 3.032020D-01 - MO Center= -6.5D-09, -1.0D-15, -2.9D-01, r^2= 4.4D+00 + MO Center= -6.5D-09, -2.6D-15, -2.9D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.273080 1 O py 31 -1.145418 2 H py 40 -1.145418 3 H py 9 0.528903 1 O py 6 0.171909 1 O py - + Vector 17 Occ=0.000000D+00 E= 4.304588D-01 - MO Center= 2.3D-08, 2.0D-16, -3.9D-01, r^2= 5.4D+00 + MO Center= 2.4D-08, 1.2D-16, -3.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 2.385644 1 O px 30 -1.651486 2 H px @@ -1002,9 +1073,9 @@ TDDFT h2o BP86/aug-cc-pVDZ 41 1.293233 3 H pz 26 -1.108474 2 H s 35 1.108474 3 H s 8 0.321711 1 O px 5 0.159601 1 O px - + Vector 18 Occ=0.000000D+00 E= 4.759112D-01 - MO Center= -3.7D-08, 3.1D-16, -6.8D-01, r^2= 5.1D+00 + MO Center= -3.9D-08, 9.9D-16, -6.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 4.914855 1 O s 25 -2.586128 2 H s @@ -1012,9 +1083,9 @@ TDDFT h2o BP86/aug-cc-pVDZ 30 1.275522 2 H px 39 -1.275522 3 H px 32 -1.135042 2 H pz 41 -1.135042 3 H pz 26 -0.588190 2 H s 35 -0.588190 3 H s - + Vector 19 Occ=0.000000D+00 E= 4.978762D-01 - MO Center= 1.9D-08, -5.9D-16, -5.6D-01, r^2= 4.9D+00 + MO Center= 2.0D-08, 1.3D-15, -5.6D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 5.698958 2 H s 34 -5.698958 3 H s @@ -1022,9 +1093,9 @@ TDDFT h2o BP86/aug-cc-pVDZ 11 -1.307595 1 O px 32 1.283277 2 H pz 41 -1.283277 3 H pz 26 1.229928 2 H s 35 -1.229928 3 H s 8 -1.151303 1 O px - + Vector 20 Occ=0.000000D+00 E= 5.925565D-01 - MO Center= 2.8D-09, -6.8D-16, -4.0D-02, r^2= 4.1D+00 + MO Center= 2.9D-09, 7.8D-16, -4.0D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 6.158540 2 H s 34 -6.158540 3 H s @@ -1032,36 +1103,36 @@ TDDFT h2o BP86/aug-cc-pVDZ 39 -1.773448 3 H px 8 -1.004737 1 O px 26 0.796990 2 H s 35 -0.796990 3 H s 22 -0.618091 1 O d 1 32 0.607207 2 H pz - + center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.10478531 + x = -0.00000000 y = 0.00000000 z = 0.10478531 moments of inertia (a.u.) ------------------ - 2.311646732970 0.000000000000 0.000000006789 - 0.000000000000 6.598291837448 0.000000000000 - 0.000000006789 0.000000000000 4.286645104478 - + 2.311646732555 0.000000000000 0.000000006789 + 0.000000000000 6.598291837455 0.000000000000 + 0.000000006789 0.000000000000 4.286645104900 + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 -0.000000 + 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 1 0 0 1 -0.711694 -0.379280 -0.379280 0.046866 - + 2 2 0 0 -3.398254 -3.825808 -3.825808 4.253363 2 1 1 0 0.000000 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 0.000000 -0.000000 2 0 2 0 -5.861089 -2.930545 -2.930545 0.000000 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -4.870932 -3.468674 -3.468674 2.066417 - + Line search: step= 1.00 grad=-4.4D-04 hess= 3.2D-04 energy= -76.444925 mode=downhill new step= 0.68 predicted energy= -76.444957 @@ -1069,42 +1140,42 @@ TDDFT h2o BP86/aug-cc-pVDZ -------- Step 1 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 0.00000000 0.12163498 + 1 O 8.0000 -0.00000000 0.00000000 0.12163498 2 H 1.0000 0.76778798 0.00000000 -0.47804214 3 H 1.0000 -0.76778798 0.00000000 -0.47804214 - + Atomic Mass ----------- - + O 15.994910 H 1.007825 + - - Effective nuclear repulsion energy (a.u.) 9.0354692588 + Effective nuclear repulsion energy (a.u.) 9.0354692494 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0000000077 0.0000000000 0.0321169376 - - + -0.0000000077 0.0000000000 0.0321169409 + + NWChem DFT Module ----------------- - - + + TDDFT h2o BP86/aug-cc-pVDZ - - + + Summary of "ao basis" -> "ao basis" (spherical) @@ -1116,7 +1187,7 @@ TDDFT h2o BP86/aug-cc-pVDZ Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -1135,13 +1206,13 @@ TDDFT h2o BP86/aug-cc-pVDZ Convergence on energy requested: 1.00D-08 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Becke 1988 Exchange Functional 1.000 Perdew 1981 Correlation Functional 1.000 local Perdew 1986 Correlation Functional 1.000 non-local - + Grid Information ---------------- Grid used for XC integration: medium @@ -1154,7 +1225,7 @@ TDDFT h2o BP86/aug-cc-pVDZ Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -1169,7 +1240,7 @@ TDDFT h2o BP86/aug-cc-pVDZ dE on: start N/A start dE off: 2 iters N/A 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-11 @@ -1183,97 +1254,97 @@ TDDFT h2o BP86/aug-cc-pVDZ TDDFT h2o BP86/aug-cc-pVDZ - Time after variat. SCF: 3.7 - Time prior to 1st pass: 3.7 + Time after variat. SCF: 6.7 + Time prior to 1st pass: 6.7 - Grid_pts file = ./h2o_raman_1.gridpts.0 + Grid_pts file = ./h2o_raman_1.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 90686 + Max. records in memory = 2 Max. recs in file = 412291137 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.02 13019140 - Stack Space remaining (MW): 13.11 13106844 + Heap Space remaining (MW): 13.08 13080590 + Stack Space remaining (MW): 13.11 13106836 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4449456073 -8.55D+01 2.95D-04 9.18D-05 4.0 - d= 0,ls=0.0,diis 2 -76.4449546656 -9.06D-06 7.02D-05 1.14D-05 4.2 - d= 0,ls=0.0,diis 3 -76.4449538753 7.90D-07 4.31D-05 2.02D-05 4.4 - d= 0,ls=0.0,diis 4 -76.4449557082 -1.83D-06 4.35D-06 1.62D-07 4.6 - d= 0,ls=0.0,diis 5 -76.4449557246 -1.64D-08 2.77D-07 5.67D-10 4.8 - d= 0,ls=0.0,diis 6 -76.4449557247 -5.63D-11 2.23D-08 8.18D-13 5.0 + d= 0,ls=0.0,diis 1 -76.4449456073 -8.55D+01 2.95D-04 9.18D-05 6.8 + d= 0,ls=0.0,diis 2 -76.4449546656 -9.06D-06 7.02D-05 1.14D-05 6.8 + d= 0,ls=0.0,diis 3 -76.4449538753 7.90D-07 4.31D-05 2.02D-05 6.8 + d= 0,ls=0.0,diis 4 -76.4449557082 -1.83D-06 4.35D-06 1.62D-07 6.9 + d= 0,ls=0.0,diis 5 -76.4449557246 -1.64D-08 2.77D-07 5.67D-10 6.9 + d= 0,ls=0.0,diis 6 -76.4449557246 -5.61D-11 2.23D-08 8.18D-13 6.9 - Total DFT energy = -76.444955724653 - One electron energy = -122.625643006944 - Coulomb energy = 46.448648325805 - Exchange-Corr. energy = -9.303430302279 - Nuclear repulsion energy = 9.035469258764 + Total DFT energy = -76.444955724645 + One electron energy = -122.625642990444 + Coulomb energy = 46.448648317748 + Exchange-Corr. energy = -9.303430301360 + Nuclear repulsion energy = 9.035469249411 Numeric. integr. density = 9.999999414054 - Total iterative time = 1.3s - + Total iterative time = 0.2s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-1.880492D+01 - MO Center= -5.8D-10, -4.7D-19, 1.2D-01, r^2= 1.5D-02 + MO Center= -5.8D-10, -4.8D-19, 1.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 1.004923 1 O s - + Vector 2 Occ=2.000000D+00 E=-9.322940D-01 - MO Center= -1.1D-09, -3.0D-16, -8.2D-02, r^2= 5.0D-01 + MO Center= -1.1D-09, 3.2D-16, -8.2D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.449007 1 O s 3 0.359859 1 O s 24 0.211871 2 H s 33 0.211871 3 H s - + Vector 3 Occ=2.000000D+00 E=-4.831669D-01 - MO Center= 4.5D-10, -1.7D-16, -9.6D-02, r^2= 7.9D-01 + MO Center= 4.5D-10, 1.7D-16, -9.6D-02, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.516250 1 O px 24 0.361194 2 H s 33 -0.361194 3 H s - + Vector 4 Occ=2.000000D+00 E=-3.470218D-01 - MO Center= -4.2D-10, 1.8D-15, 1.8D-01, r^2= 7.6D-01 + MO Center= -4.2D-10, -4.5D-16, 1.8D-01, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.548764 1 O pz 3 0.335731 1 O s 10 0.290399 1 O pz 24 -0.210437 2 H s 33 -0.210437 3 H s 2 0.170635 1 O s - + Vector 5 Occ=2.000000D+00 E=-2.684249D-01 - MO Center= -6.0D-10, 3.8D-16, 7.5D-02, r^2= 7.3D-01 + MO Center= -6.0D-10, 1.1D-15, 7.5D-02, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.632576 1 O py 9 0.415942 1 O py - + Vector 6 Occ=0.000000D+00 E=-3.184669D-02 - MO Center= 4.8D-09, -1.1D-13, -7.3D-01, r^2= 6.8D+00 + MO Center= 4.9D-09, -4.8D-15, -7.3D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.536304 1 O s 26 -0.512984 2 H s 35 -0.512984 3 H s 25 -0.345698 2 H s 34 -0.345698 3 H s 3 0.308873 1 O s 7 -0.177129 1 O pz 10 -0.163523 1 O pz - + Vector 7 Occ=0.000000D+00 E= 1.844740D-02 - MO Center= -9.5D-09, -2.6D-14, -7.7D-01, r^2= 1.2D+01 + MO Center= -9.3D-09, 1.0D-15, -7.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 2.383135 2 H s 35 -2.383135 3 H s 11 -0.550340 1 O px 25 0.501196 2 H s 34 -0.501196 3 H s 5 -0.189559 1 O px 8 -0.184994 1 O px - + Vector 8 Occ=0.000000D+00 E= 8.986251D-02 - MO Center= 2.5D-08, -3.1D-13, -8.3D-02, r^2= 1.1D+01 + MO Center= 2.5D-08, -1.4D-16, -8.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 3.287385 1 O s 13 -1.073936 1 O pz @@ -1281,16 +1352,16 @@ TDDFT h2o BP86/aug-cc-pVDZ 25 -0.899514 2 H s 34 -0.899514 3 H s 30 0.332005 2 H px 39 -0.332005 3 H px 7 0.264478 1 O pz 32 -0.259418 2 H pz - + Vector 9 Occ=0.000000D+00 E= 1.177419D-01 - MO Center= -1.2D-11, 4.3D-13, 2.5D-01, r^2= 5.9D+00 + MO Center= -1.2D-11, 6.0D-15, 2.5D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.262649 1 O py 9 -0.270741 1 O py 6 -0.259044 1 O py - + Vector 10 Occ=0.000000D+00 E= 1.237724D-01 - MO Center= 1.7D-08, -1.5D-14, 8.8D-02, r^2= 6.8D+00 + MO Center= 1.6D-08, 3.9D-15, 8.8D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.268661 1 O pz 25 0.658792 2 H s @@ -1298,9 +1369,9 @@ TDDFT h2o BP86/aug-cc-pVDZ 35 -0.342375 3 H s 3 -0.329285 1 O s 30 0.180849 2 H px 39 -0.180849 3 H px 32 -0.168024 2 H pz 41 -0.168024 3 H pz - + Vector 11 Occ=0.000000D+00 E= 1.273620D-01 - MO Center= -4.1D-08, 1.3D-14, -7.2D-01, r^2= 7.4D+00 + MO Center= -4.0D-08, 4.2D-16, -7.2D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 2.128180 2 H s 35 -2.128180 3 H s @@ -1308,9 +1379,9 @@ TDDFT h2o BP86/aug-cc-pVDZ 41 -0.471560 3 H pz 30 -0.409621 2 H px 39 -0.409621 3 H px 5 0.373071 1 O px 24 -0.174061 2 H s 33 0.174061 3 H s - + Vector 12 Occ=0.000000D+00 E= 1.748431D-01 - MO Center= 5.3D-09, 3.9D-15, 5.5D-01, r^2= 7.8D+00 + MO Center= 5.8D-09, 2.9D-15, 5.5D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 2.793664 1 O px 25 -2.222355 2 H s @@ -1318,9 +1389,9 @@ TDDFT h2o BP86/aug-cc-pVDZ 35 2.094510 3 H s 8 0.280004 1 O px 30 0.233406 2 H px 39 0.233406 3 H px 24 -0.173276 2 H s 33 0.173276 3 H s - + Vector 13 Occ=0.000000D+00 E= 2.135566D-01 - MO Center= 8.5D-09, -4.4D-14, -1.3D-01, r^2= 4.9D+00 + MO Center= 8.2D-09, -4.2D-15, -1.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 4.698935 1 O s 25 -2.215920 2 H s @@ -1328,15 +1399,15 @@ TDDFT h2o BP86/aug-cc-pVDZ 32 -0.482166 2 H pz 41 -0.482166 3 H pz 26 -0.421147 2 H s 35 -0.421147 3 H s 30 -0.244241 2 H px 39 0.244241 3 H px - + Vector 14 Occ=0.000000D+00 E= 2.670149D-01 - MO Center= 4.1D-09, -7.5D-15, -5.0D-01, r^2= 3.8D+00 + MO Center= 4.1D-09, -4.3D-15, -5.0D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.069276 2 H py 40 -1.069276 3 H py - + Vector 15 Occ=0.000000D+00 E= 2.743961D-01 - MO Center= -1.2D-08, -6.4D-14, -1.3D-02, r^2= 5.1D+00 + MO Center= -1.3D-08, -2.1D-15, -1.3D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 4.524783 1 O s 25 -2.262953 2 H s @@ -1344,17 +1415,17 @@ TDDFT h2o BP86/aug-cc-pVDZ 10 -0.640507 1 O pz 32 0.602688 2 H pz 41 0.602688 3 H pz 30 0.428796 2 H px 39 -0.428796 3 H px 26 -0.375897 2 H s - + Vector 16 Occ=0.000000D+00 E= 3.035887D-01 - MO Center= -4.5D-09, 8.2D-14, -2.9D-01, r^2= 4.4D+00 + MO Center= -4.5D-09, -1.9D-16, -2.9D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.273347 1 O py 31 -1.146585 2 H py 40 -1.146585 3 H py 9 0.533181 1 O py 6 0.172674 1 O py - + Vector 17 Occ=0.000000D+00 E= 4.313888D-01 - MO Center= 1.6D-08, 4.2D-15, -3.9D-01, r^2= 5.4D+00 + MO Center= 1.6D-08, -3.9D-16, -3.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 2.387562 1 O px 30 -1.674144 2 H px @@ -1362,9 +1433,9 @@ TDDFT h2o BP86/aug-cc-pVDZ 41 1.295322 3 H pz 26 -1.116508 2 H s 35 1.116508 3 H s 8 0.322882 1 O px 5 0.159703 1 O px - + Vector 18 Occ=0.000000D+00 E= 4.772390D-01 - MO Center= -3.1D-08, -6.2D-14, -6.8D-01, r^2= 5.1D+00 + MO Center= -2.8D-08, -1.3D-16, -6.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 4.966583 1 O s 25 -2.623145 2 H s @@ -1372,9 +1443,9 @@ TDDFT h2o BP86/aug-cc-pVDZ 30 1.277526 2 H px 39 -1.277526 3 H px 32 -1.139735 2 H pz 41 -1.139735 3 H pz 26 -0.590206 2 H s 35 -0.590206 3 H s - + Vector 19 Occ=0.000000D+00 E= 4.995481D-01 - MO Center= 1.8D-08, 1.4D-14, -5.5D-01, r^2= 4.9D+00 + MO Center= 1.5D-08, -6.7D-16, -5.5D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 5.868635 2 H s 34 -5.868635 3 H s @@ -1382,9 +1453,9 @@ TDDFT h2o BP86/aug-cc-pVDZ 11 -1.347548 1 O px 32 1.299522 2 H pz 41 -1.299522 3 H pz 26 1.244681 2 H s 35 -1.244681 3 H s 8 -1.165014 1 O px - + Vector 20 Occ=0.000000D+00 E= 5.924659D-01 - MO Center= 1.6D-09, 2.3D-15, -4.5D-02, r^2= 4.0D+00 + MO Center= 1.9D-09, 5.9D-17, -4.5D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 6.132240 2 H s 34 -6.132240 3 H s @@ -1392,45 +1463,107 @@ TDDFT h2o BP86/aug-cc-pVDZ 39 -1.749731 3 H px 8 -0.986510 1 O px 26 0.786073 2 H s 35 -0.786073 3 H s 22 -0.618151 1 O d 1 32 0.588651 2 H pz - + center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.10303197 + x = -0.00000000 y = 0.00000000 z = 0.10303197 moments of inertia (a.u.) ------------------ - 2.298806034381 0.000000000000 0.000000004628 - 0.000000000000 6.542024687263 0.000000000000 - 0.000000004628 0.000000000000 4.243218652881 - + 2.298806037225 0.000000000000 0.000000004628 + 0.000000000000 6.542024700919 0.000000000000 + 0.000000004628 0.000000000000 4.243218663694 + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 -0.000000 + 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 1 0 0 1 -0.711982 -0.372049 -0.372049 0.032117 - + 2 2 0 0 -3.407825 -3.809049 -3.809049 4.210273 - 2 1 1 0 0.000000 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 0.000000 -0.000000 2 0 2 0 -5.853400 -2.926700 -2.926700 0.000000 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -4.863962 -3.459393 -3.459393 2.054823 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 41 + number of shells: 19 + Convergence on energy requested: 1.00D-08 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 1988 Exchange Functional 1.000 + Perdew 1981 Correlation Functional 1.000 local + Perdew 1986 Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 49 9.0 434 + H 0.35 45 11.0 434 + Grid pruning is: on + Number of quadrature shells: 139 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + Damping( 0%) Levelshifting(0.0) DIIS + --------------- ------------------- --------------- + dE on: start N/A start + dE off: 2 iters N/A 30 iters + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 18 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-09 + + NWChem DFT Gradient Module -------------------------- - - + + TDDFT h2o BP86/aug-cc-pVDZ - - + + charge = 0.00 wavefunction = closed shell @@ -1441,21 +1574,21 @@ TDDFT h2o BP86/aug-cc-pVDZ atom coordinates gradient x y z x y z - 1 O 0.000000 0.000000 0.229857 0.000000 0.000000 -0.000539 - 2 H 1.450909 0.000000 -0.903369 0.000135 0.000000 0.000270 - 3 H -1.450909 0.000000 -0.903369 -0.000135 0.000000 0.000270 - + 1 O -0.000000 0.000000 0.229857 -0.000000 0.000000 -0.000539 + 2 H 1.450909 0.000000 -0.903369 0.000135 -0.000000 0.000270 + 3 H -1.450909 0.000000 -0.903369 -0.000135 -0.000000 0.000270 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.32 | + | CPU | 0.00 | 0.05 | ---------------------------------------- - | WALL | 0.00 | 0.40 | + | WALL | 0.00 | 0.06 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -76.44495572 -1.5D-04 0.00029 0.00017 0.00777 0.01601 8.2 +@ 1 -76.44495572 -1.5D-04 0.00029 0.00017 0.00777 0.01601 26.2 ok ok @@ -1464,21 +1597,21 @@ TDDFT h2o BP86/aug-cc-pVDZ -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.97422 -0.00006 2 Stretch 1 3 0.97422 -0.00006 3 Bend 2 1 3 104.01711 0.00029 - - + + NWChem DFT Module ----------------- - - + + TDDFT h2o BP86/aug-cc-pVDZ - - + + Summary of "ao basis" -> "ao basis" (spherical) @@ -1490,7 +1623,7 @@ TDDFT h2o BP86/aug-cc-pVDZ Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -1509,13 +1642,13 @@ TDDFT h2o BP86/aug-cc-pVDZ Convergence on energy requested: 1.00D-08 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Becke 1988 Exchange Functional 1.000 Perdew 1981 Correlation Functional 1.000 local Perdew 1986 Correlation Functional 1.000 non-local - + Grid Information ---------------- Grid used for XC integration: medium @@ -1528,7 +1661,7 @@ TDDFT h2o BP86/aug-cc-pVDZ Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -1543,7 +1676,7 @@ TDDFT h2o BP86/aug-cc-pVDZ dE on: start N/A start dE off: 2 iters N/A 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-11 @@ -1557,94 +1690,94 @@ TDDFT h2o BP86/aug-cc-pVDZ TDDFT h2o BP86/aug-cc-pVDZ - Time after variat. SCF: 5.7 - Time prior to 1st pass: 5.7 + Time after variat. SCF: 7.0 + Time prior to 1st pass: 7.0 - Grid_pts file = ./h2o_raman_1.gridpts.0 + Grid_pts file = ./h2o_raman_1.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 90686 + Max. records in memory = 2 Max. recs in file = 412289192 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.02 13019140 - Stack Space remaining (MW): 13.11 13106844 + Heap Space remaining (MW): 13.08 13080590 + Stack Space remaining (MW): 13.11 13106836 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4449560326 -8.55D+01 6.60D-05 4.97D-06 5.9 - d= 0,ls=0.0,diis 2 -76.4449566986 -6.66D-07 7.89D-06 1.80D-07 6.1 - d= 0,ls=0.0,diis 3 -76.4449566967 1.92D-09 5.38D-06 2.13D-07 6.4 + d= 0,ls=0.0,diis 1 -76.4449560326 -8.55D+01 6.60D-05 4.97D-06 7.1 + d= 0,ls=0.0,diis 2 -76.4449566986 -6.66D-07 7.89D-06 1.80D-07 7.1 + d= 0,ls=0.0,diis 3 -76.4449566967 1.92D-09 5.38D-06 2.13D-07 7.1 - Total DFT energy = -76.444956696719 - One electron energy = -122.624589287206 - Coulomb energy = 46.448581631732 - Exchange-Corr. energy = -9.303465109972 - Nuclear repulsion energy = 9.034516068727 + Total DFT energy = -76.444956696718 + One electron energy = -122.624589284295 + Coulomb energy = 46.448581628609 + Exchange-Corr. energy = -9.303465109601 + Nuclear repulsion energy = 9.034516068568 Numeric. integr. density = 9.999999402664 - Total iterative time = 0.6s - + Total iterative time = 0.1s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-1.880498D+01 - MO Center= 1.0D-11, 3.5D-19, 1.2D-01, r^2= 1.5D-02 + MO Center= 9.8D-12, 3.1D-20, 1.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 1.004923 1 O s - + Vector 2 Occ=2.000000D+00 E=-9.323461D-01 - MO Center= -5.6D-12, 2.1D-17, -8.2D-02, r^2= 5.0D-01 + MO Center= -6.4D-12, -3.2D-16, -8.2D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.448974 1 O s 3 0.359828 1 O s 24 0.211927 2 H s 33 0.211927 3 H s - + Vector 3 Occ=2.000000D+00 E=-4.827957D-01 - MO Center= 5.2D-12, 3.3D-18, -9.5D-02, r^2= 7.9D-01 + MO Center= 5.8D-12, -4.8D-17, -9.5D-02, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.516328 1 O px 24 0.360990 2 H s 33 -0.360990 3 H s 8 0.150158 1 O px - + Vector 4 Occ=2.000000D+00 E=-3.473253D-01 - MO Center= -2.3D-12, -6.5D-17, 1.8D-01, r^2= 7.6D-01 + MO Center= -2.2D-12, 8.8D-16, 1.8D-01, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.548499 1 O pz 3 0.336141 1 O s 10 0.289966 1 O pz 24 -0.210704 2 H s 33 -0.210704 3 H s 2 0.170901 1 O s - + Vector 5 Occ=2.000000D+00 E=-2.684329D-01 - MO Center= 4.8D-12, 4.1D-16, 7.6D-02, r^2= 7.3D-01 + MO Center= 4.4D-12, -1.1D-15, 7.6D-02, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.632581 1 O py 9 0.415942 1 O py - + Vector 6 Occ=0.000000D+00 E=-3.188459D-02 - MO Center= -3.2D-10, -2.1D-17, -7.3D-01, r^2= 6.8D+00 + MO Center= -2.6D-10, 1.9D-16, -7.3D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.535444 1 O s 26 -0.512724 2 H s 35 -0.512724 3 H s 25 -0.345394 2 H s 34 -0.345394 3 H s 3 0.308576 1 O s 7 -0.177418 1 O pz 10 -0.163720 1 O pz - + Vector 7 Occ=0.000000D+00 E= 1.845288D-02 - MO Center= 3.4D-10, 1.2D-16, -7.7D-01, r^2= 1.2D+01 + MO Center= 3.5D-10, -7.4D-16, -7.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 2.384897 2 H s 35 -2.384897 3 H s 11 -0.549908 1 O px 25 0.501347 2 H s 34 -0.501347 3 H s 5 -0.189709 1 O px 8 -0.185089 1 O px - + Vector 8 Occ=0.000000D+00 E= 8.982576D-02 - MO Center= -7.1D-10, 5.1D-16, -8.4D-02, r^2= 1.1D+01 + MO Center= -7.0D-10, -3.8D-15, -8.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 3.286606 1 O s 13 -1.074423 1 O pz @@ -1652,16 +1785,16 @@ TDDFT h2o BP86/aug-cc-pVDZ 25 -0.899446 2 H s 34 -0.899446 3 H s 30 0.330970 2 H px 39 -0.330970 3 H px 7 0.264650 1 O pz 32 -0.260535 2 H pz - + Vector 9 Occ=0.000000D+00 E= 1.177589D-01 - MO Center= -1.5D-11, -2.5D-15, 2.5D-01, r^2= 5.9D+00 + MO Center= -1.5D-11, -6.9D-15, 2.5D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.262109 1 O py 9 -0.270985 1 O py 6 -0.259078 1 O py - + Vector 10 Occ=0.000000D+00 E= 1.238340D-01 - MO Center= -9.0D-10, 6.8D-16, 9.1D-02, r^2= 6.8D+00 + MO Center= -1.3D-09, 6.7D-15, 9.1D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.268330 1 O pz 25 0.657792 2 H s @@ -1669,9 +1802,9 @@ TDDFT h2o BP86/aug-cc-pVDZ 35 -0.342857 3 H s 3 -0.329410 1 O s 30 0.180925 2 H px 39 -0.180925 3 H px 32 -0.168224 2 H pz 41 -0.168224 3 H pz - + Vector 11 Occ=0.000000D+00 E= 1.272675D-01 - MO Center= 1.6D-09, 7.1D-17, -7.2D-01, r^2= 7.4D+00 + MO Center= 1.9D-09, 1.8D-15, -7.2D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 2.124900 2 H s 35 -2.124900 3 H s @@ -1679,9 +1812,9 @@ TDDFT h2o BP86/aug-cc-pVDZ 41 -0.471150 3 H pz 30 -0.408960 2 H px 39 -0.408960 3 H px 5 0.373041 1 O px 24 -0.174892 2 H s 33 0.174892 3 H s - + Vector 12 Occ=0.000000D+00 E= 1.747900D-01 - MO Center= -3.1D-10, -4.9D-17, 5.5D-01, r^2= 7.8D+00 + MO Center= -1.0D-10, -1.8D-15, 5.5D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 2.793340 1 O px 25 -2.222949 2 H s @@ -1689,9 +1822,9 @@ TDDFT h2o BP86/aug-cc-pVDZ 35 2.100172 3 H s 8 0.279286 1 O px 30 0.235027 2 H px 39 0.235027 3 H px 24 -0.173001 2 H s 33 0.173001 3 H s - + Vector 13 Occ=0.000000D+00 E= 2.137843D-01 - MO Center= -8.8D-12, 7.3D-16, -1.3D-01, r^2= 4.9D+00 + MO Center= -1.2D-10, 8.4D-16, -1.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 4.692558 1 O s 25 -2.214583 2 H s @@ -1699,15 +1832,15 @@ TDDFT h2o BP86/aug-cc-pVDZ 32 -0.482739 2 H pz 41 -0.482739 3 H pz 26 -0.419775 2 H s 35 -0.419775 3 H s 30 -0.246708 2 H px 39 0.246708 3 H px - + Vector 14 Occ=0.000000D+00 E= 2.671070D-01 - MO Center= -1.7D-10, 3.6D-16, -5.0D-01, r^2= 3.8D+00 + MO Center= -1.7D-10, 1.1D-16, -5.0D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.070054 2 H py 40 -1.070054 3 H py - + Vector 15 Occ=0.000000D+00 E= 2.740542D-01 - MO Center= 3.3D-10, -9.1D-17, -1.2D-02, r^2= 5.1D+00 + MO Center= 2.0D-10, 4.0D-15, -1.2D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 4.530890 1 O s 25 -2.264838 2 H s @@ -1715,17 +1848,17 @@ TDDFT h2o BP86/aug-cc-pVDZ 10 -0.640398 1 O pz 32 0.599644 2 H pz 41 0.599644 3 H pz 30 0.428016 2 H px 39 -0.428016 3 H px 26 -0.376807 2 H s - + Vector 16 Occ=0.000000D+00 E= 3.033141D-01 - MO Center= 1.9D-10, 9.3D-16, -2.9D-01, r^2= 4.4D+00 + MO Center= 1.9D-10, -2.7D-16, -2.9D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.272239 1 O py 31 -1.145429 2 H py 40 -1.145429 3 H py 9 0.532662 1 O py 6 0.172470 1 O py - + Vector 17 Occ=0.000000D+00 E= 4.315550D-01 - MO Center= -2.4D-10, -1.3D-16, -3.9D-01, r^2= 5.4D+00 + MO Center= -2.1D-10, -3.0D-16, -3.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 2.383006 1 O px 30 -1.678322 2 H px @@ -1733,9 +1866,9 @@ TDDFT h2o BP86/aug-cc-pVDZ 41 1.296586 3 H pz 26 -1.115678 2 H s 35 1.115678 3 H s 8 0.323362 1 O px 5 0.159554 1 O px - + Vector 18 Occ=0.000000D+00 E= 4.771413D-01 - MO Center= -1.9D-09, -7.2D-16, -6.8D-01, r^2= 5.1D+00 + MO Center= -5.2D-10, 1.7D-16, -6.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 4.965828 1 O s 25 -2.622626 2 H s @@ -1743,9 +1876,9 @@ TDDFT h2o BP86/aug-cc-pVDZ 30 1.276003 2 H px 39 -1.276003 3 H px 32 -1.141678 2 H pz 41 -1.141678 3 H pz 26 -0.590216 2 H s 35 -0.590216 3 H s - + Vector 19 Occ=0.000000D+00 E= 4.995261D-01 - MO Center= 2.2D-09, -2.5D-16, -5.5D-01, r^2= 4.9D+00 + MO Center= 7.0D-10, -5.5D-17, -5.5D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 5.870649 2 H s 34 -5.870649 3 H s @@ -1753,9 +1886,9 @@ TDDFT h2o BP86/aug-cc-pVDZ 11 -1.341974 1 O px 32 1.300769 2 H pz 41 -1.300769 3 H pz 26 1.243640 2 H s 35 -1.243640 3 H s 8 -1.162875 1 O px - + Vector 20 Occ=0.000000D+00 E= 5.921444D-01 - MO Center= -1.9D-10, -2.4D-16, -4.5D-02, r^2= 4.0D+00 + MO Center= -4.0D-11, 6.5D-17, -4.5D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 6.154273 2 H s 34 -6.154273 3 H s @@ -1763,7 +1896,7 @@ TDDFT h2o BP86/aug-cc-pVDZ 39 -1.759536 3 H px 8 -0.988243 1 O px 26 0.787440 2 H s 35 -0.787440 3 H s 22 -0.617449 1 O d 1 32 0.593167 2 H pz - + center of mass -------------- @@ -1771,28 +1904,28 @@ TDDFT h2o BP86/aug-cc-pVDZ moments of inertia (a.u.) ------------------ - 2.308595545744 0.000000000000 -0.000000000078 - 0.000000000000 6.542862466117 0.000000000000 - -0.000000000078 0.000000000000 4.234266920373 - + 2.308595545312 0.000000000000 -0.000000000075 + 0.000000000000 6.542862466376 0.000000000000 + -0.000000000075 0.000000000000 4.234266921064 + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.000000 -0.000000 -0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 0.000000 1 0 0 1 -0.712869 -0.378117 -0.378117 0.043365 - + 2 2 0 0 -3.413286 -3.807339 -3.807339 4.201391 - 2 1 1 0 0.000000 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 2 0 2 0 -5.853508 -2.926754 -2.926754 0.000000 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -4.861887 -3.462772 -3.462772 2.063658 - + Line search: step= 1.00 grad=-1.7D-06 hess= 7.4D-07 energy= -76.444957 mode=accept new step= 1.00 predicted energy= -76.444957 @@ -1800,42 +1933,42 @@ TDDFT h2o BP86/aug-cc-pVDZ -------- Step 2 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.12248532 2 H 1.0000 0.76697767 0.00000000 -0.47846731 3 H 1.0000 -0.76697767 0.00000000 -0.47846731 - + Atomic Mass ----------- - + O 15.994910 H 1.007825 + - - Effective nuclear repulsion energy (a.u.) 9.0345160687 + Effective nuclear repulsion energy (a.u.) 9.0345160686 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000001 0.0000000000 0.0433653222 - - + 0.0000000001 0.0000000000 0.0433653217 + + NWChem DFT Module ----------------- - - + + TDDFT h2o BP86/aug-cc-pVDZ - - + + Summary of "ao basis" -> "ao basis" (spherical) @@ -1849,17 +1982,79 @@ TDDFT h2o BP86/aug-cc-pVDZ The DFT is already converged - Total DFT energy = -76.444956696719 + Total DFT energy = -76.444956696718 + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 41 + number of shells: 19 + Convergence on energy requested: 1.00D-08 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 1988 Exchange Functional 1.000 + Perdew 1981 Correlation Functional 1.000 local + Perdew 1986 Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 49 9.0 434 + H 0.35 45 11.0 434 + Grid pruning is: on + Number of quadrature shells: 139 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + Damping( 0%) Levelshifting(0.0) DIIS + --------------- ------------------- --------------- + dE on: start N/A start + dE off: 2 iters N/A 30 iters + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 18 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-09 + + + NWChem DFT Gradient Module -------------------------- - - + + TDDFT h2o BP86/aug-cc-pVDZ - - + + charge = 0.00 wavefunction = closed shell @@ -1870,21 +2065,21 @@ TDDFT h2o BP86/aug-cc-pVDZ atom coordinates gradient x y z x y z - 1 O 0.000000 0.000000 0.231464 0.000000 0.000000 -0.000084 - 2 H 1.449378 0.000000 -0.904172 0.000018 0.000000 0.000042 - 3 H -1.449378 0.000000 -0.904172 -0.000018 0.000000 0.000042 - + 1 O 0.000000 0.000000 0.231464 -0.000000 0.000000 -0.000084 + 2 H 1.449378 0.000000 -0.904172 0.000018 -0.000000 0.000042 + 3 H -1.449378 0.000000 -0.904172 -0.000018 -0.000000 0.000042 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.33 | + | CPU | 0.00 | 0.01 | ---------------------------------------- - | WALL | 0.00 | 0.41 | + | WALL | 0.00 | 0.02 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -76.44495670 -9.7D-07 0.00004 0.00003 0.00098 0.00161 10.3 +@ 2 -76.44495670 -9.7D-07 0.00004 0.00003 0.00098 0.00161 26.8 ok ok ok ok @@ -1893,13 +2088,13 @@ TDDFT h2o BP86/aug-cc-pVDZ -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.97437 -0.00001 2 Stretch 1 3 0.97437 -0.00001 3 Bend 2 1 3 103.84023 0.00004 - + ---------------------- Optimization converged @@ -1908,7 +2103,7 @@ TDDFT h2o BP86/aug-cc-pVDZ Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -76.44495670 -9.7D-07 0.00004 0.00003 0.00098 0.00161 10.3 +@ 2 -76.44495670 -9.7D-07 0.00004 0.00003 0.00098 0.00161 26.8 ok ok ok ok @@ -1917,58 +2112,58 @@ TDDFT h2o BP86/aug-cc-pVDZ -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.97437 -0.00001 2 Stretch 1 3 0.97437 -0.00001 3 Bend 2 1 3 103.84023 0.00004 - - - + + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.12248532 2 H 1.0000 0.76697767 0.00000000 -0.47846731 3 H 1.0000 -0.76697767 0.00000000 -0.47846731 - + Atomic Mass ----------- - + O 15.994910 H 1.007825 + - - Effective nuclear repulsion energy (a.u.) 9.0345160687 + Effective nuclear repulsion energy (a.u.) 9.0345160686 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000001 0.0000000000 0.0433653222 - - + 0.0000000001 0.0000000000 0.0433653217 + + Final and change from initial internal coordinates -------------------------------------------------- - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Change ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.97437 0.00905 2 Stretch 1 3 0.97437 0.00905 3 Bend 2 1 3 103.84023 0.10008 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -1995,35 +2190,35 @@ TDDFT h2o BP86/aug-cc-pVDZ - Task times cpu: 7.0s wall: 10.2s - - + Task times cpu: 3.8s wall: 6.9s + + NWChem Input Module ------------------- - - - + + + Raman Analysis -------------- - - - + + + NWChem Nuclear Hessian and Frequency Analysis --------------------------------------------- - - - + + + NWChem Analytic Hessian ----------------------- - - + + NWChem DFT Module ----------------- - - + + TDDFT h2o BP86/aug-cc-pVDZ - - + + Summary of "ao basis" -> "ao basis" (spherical) @@ -2035,7 +2230,7 @@ TDDFT h2o BP86/aug-cc-pVDZ Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -2054,13 +2249,13 @@ TDDFT h2o BP86/aug-cc-pVDZ Convergence on energy requested: 1.00D-08 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 1.00D-08 - + XC Information -------------- Becke 1988 Exchange Functional 1.000 Perdew 1981 Correlation Functional 1.000 local Perdew 1986 Correlation Functional 1.000 non-local - + Grid Information ---------------- Grid used for XC integration: fine @@ -2068,12 +2263,12 @@ TDDFT h2o BP86/aug-cc-pVDZ Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - O 0.60 70 10.0 590 - H 0.35 60 12.0 590 + O 0.60 70 12.0 590 + H 0.35 60 15.0 590 Grid pruning is: on Number of quadrature shells: 190 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -2088,7 +2283,7 @@ TDDFT h2o BP86/aug-cc-pVDZ dE on: start N/A start dE off: 2 iters N/A 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-11 @@ -2102,214 +2297,222 @@ TDDFT h2o BP86/aug-cc-pVDZ TDDFT h2o BP86/aug-cc-pVDZ - Time after variat. SCF: 7.0 - Time prior to 1st pass: 7.0 + Time after variat. SCF: 8.1 + Time prior to 1st pass: 8.1 - Grid_pts file = ./h2o_raman_1.gridpts.0 + Grid_pts file = ./h2o_raman_1.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 12 Max. recs in file = 90686 + Max. records in memory = 3 Max. recs in file = 412279090 + Grid integrated density: 10.000000160887 + Requested integration accuracy: 0.10E-13 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.96 12957516 - Stack Space remaining (MW): 13.11 13106844 + Heap Space remaining (MW): 13.07 13068302 + Stack Space remaining (MW): 13.11 13106836 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4449585469 -8.55D+01 4.67D-06 3.02D-08 7.4 - d= 0,ls=0.0,diis 2 -76.4449585390 7.89D-09 3.17D-06 1.15D-07 7.7 - d= 0,ls=0.0,diis 3 -76.4449585497 -1.07D-08 1.53D-07 2.86D-10 7.9 - d= 0,ls=0.0,diis 4 -76.4449585497 -2.70D-11 7.52D-09 5.81D-13 8.2 + d= 0,ls=0.0,diis 1 -76.4449584634 -8.55D+01 4.65D-06 3.01D-08 8.2 + Grid integrated density: 10.000000160867 + Requested integration accuracy: 0.10E-13 + d= 0,ls=0.0,diis 2 -76.4449584555 7.88D-09 3.17D-06 1.15D-07 8.2 + Grid integrated density: 10.000000160883 + Requested integration accuracy: 0.10E-13 + d= 0,ls=0.0,diis 3 -76.4449584662 -1.07D-08 1.51D-07 2.80D-10 8.2 + Grid integrated density: 10.000000160882 + Requested integration accuracy: 0.10E-13 + d= 0,ls=0.0,diis 4 -76.4449584662 -2.65D-11 7.23D-09 5.31D-13 8.3 - Total DFT energy = -76.444958549722 - One electron energy = -122.623562875927 - Coulomb energy = 46.447413691501 - Exchange-Corr. energy = -9.303325434023 - Nuclear repulsion energy = 9.034516068727 + Total DFT energy = -76.444958466232 + One electron energy = -122.623562903125 + Coulomb energy = 46.447413721615 + Exchange-Corr. energy = -9.303325353291 + Nuclear repulsion energy = 9.034516068568 - Numeric. integr. density = 10.000000129761 - - Total iterative time = 1.2s + Numeric. integr. density = 10.000000160882 + Total iterative time = 0.2s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-1.880501D+01 - MO Center= 1.0D-11, -7.6D-19, 1.2D-01, r^2= 1.5D-02 + MO Center= 9.8D-12, 3.2D-19, 1.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 1.004923 1 O s - - Vector 2 Occ=2.000000D+00 E=-9.323545D-01 - MO Center= 2.0D-11, 1.7D-16, -8.2D-02, r^2= 5.0D-01 + + Vector 2 Occ=2.000000D+00 E=-9.323544D-01 + MO Center= 1.9D-11, 1.3D-16, -8.2D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.448982 1 O s 3 0.359832 1 O s 24 0.211922 2 H s 33 0.211922 3 H s - + Vector 3 Occ=2.000000D+00 E=-4.828042D-01 - MO Center= -8.7D-12, 4.4D-17, -9.5D-02, r^2= 7.9D-01 + MO Center= -8.1D-12, 1.4D-16, -9.5D-02, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.516339 1 O px 24 0.360982 2 H s 33 -0.360982 3 H s 8 0.150162 1 O px - - Vector 4 Occ=2.000000D+00 E=-3.473401D-01 - MO Center= 7.2D-12, 8.6D-17, 1.8D-01, r^2= 7.6D-01 + + Vector 4 Occ=2.000000D+00 E=-3.473400D-01 + MO Center= 7.3D-12, -2.1D-16, 1.8D-01, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.548512 1 O pz 3 0.336133 1 O s 10 0.289966 1 O pz 24 -0.210705 2 H s 33 -0.210705 3 H s 2 0.170893 1 O s - + Vector 5 Occ=2.000000D+00 E=-2.684442D-01 - MO Center= 1.1D-11, 8.4D-16, 7.6D-02, r^2= 7.3D-01 + MO Center= 1.0D-11, -3.4D-16, 7.6D-02, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.632588 1 O py 9 0.415940 1 O py - - Vector 6 Occ=0.000000D+00 E=-3.188346D-02 - MO Center= -1.3D-10, 6.3D-16, -7.3D-01, r^2= 6.8D+00 + 6 0.632588 1 O py 9 0.415941 1 O py + + Vector 6 Occ=0.000000D+00 E=-3.188376D-02 + MO Center= -6.8D-11, 2.3D-15, -7.3D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.535346 1 O s 26 -0.512702 2 H s - 35 -0.512702 3 H s 25 -0.345366 2 H s - 34 -0.345366 3 H s 3 0.308574 1 O s - 7 -0.177416 1 O pz 10 -0.163709 1 O pz - - Vector 7 Occ=0.000000D+00 E= 1.845993D-02 - MO Center= 1.2D-10, 2.2D-16, -7.7D-01, r^2= 1.2D+01 + 4 0.535376 1 O s 26 -0.512708 2 H s + 35 -0.512708 3 H s 25 -0.345376 2 H s + 34 -0.345376 3 H s 3 0.308577 1 O s + 7 -0.177415 1 O pz 10 -0.163711 1 O pz + + Vector 7 Occ=0.000000D+00 E= 1.845808D-02 + MO Center= 1.3D-10, -1.4D-15, -7.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 2.384620 2 H s 35 -2.384620 3 H s - 11 -0.549676 1 O px 25 0.501153 2 H s - 34 -0.501153 3 H s 5 -0.189736 1 O px - 8 -0.185065 1 O px - - Vector 8 Occ=0.000000D+00 E= 8.982876D-02 - MO Center= -4.2D-10, -1.6D-15, -8.4D-02, r^2= 1.1D+01 + 26 2.384680 2 H s 35 -2.384680 3 H s + 11 -0.549729 1 O px 25 0.501199 2 H s + 34 -0.501199 3 H s 5 -0.189730 1 O px + 8 -0.185071 1 O px + + Vector 8 Occ=0.000000D+00 E= 8.982773D-02 + MO Center= -4.0D-10, 3.8D-16, -8.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 3.286429 1 O s 13 -1.074478 1 O pz - 26 -0.927446 2 H s 35 -0.927446 3 H s - 25 -0.899406 2 H s 34 -0.899406 3 H s - 30 0.330951 2 H px 39 -0.330951 3 H px - 7 0.264653 1 O pz 32 -0.260506 2 H pz - + 4 3.286471 1 O s 13 -1.074472 1 O pz + 26 -0.927451 2 H s 35 -0.927451 3 H s + 25 -0.899419 2 H s 34 -0.899419 3 H s + 30 0.330955 2 H px 39 -0.330955 3 H px + 7 0.264652 1 O pz 32 -0.260511 2 H pz + Vector 9 Occ=0.000000D+00 E= 1.177566D-01 - MO Center= 1.0D-12, 1.5D-15, 2.5D-01, r^2= 5.9D+00 + MO Center= 9.1D-13, 4.6D-15, 2.5D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.262108 1 O py 9 -0.270977 1 O py 6 -0.259076 1 O py - - Vector 10 Occ=0.000000D+00 E= 1.238322D-01 - MO Center= -2.1D-12, 3.3D-15, 9.1D-02, r^2= 6.8D+00 + + Vector 10 Occ=0.000000D+00 E= 1.238320D-01 + MO Center= -4.1D-10, -4.6D-15, 9.1D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.268243 1 O pz 25 0.657699 2 H s - 34 0.657699 3 H s 26 -0.342931 2 H s - 35 -0.342931 3 H s 3 -0.329404 1 O s - 30 0.180939 2 H px 39 -0.180939 3 H px - 32 -0.168240 2 H pz 41 -0.168240 3 H pz - - Vector 11 Occ=0.000000D+00 E= 1.272715D-01 - MO Center= 4.9D-10, -3.2D-16, -7.2D-01, r^2= 7.4D+00 + 13 1.268251 1 O pz 25 0.657700 2 H s + 34 0.657700 3 H s 26 -0.342922 2 H s + 35 -0.342922 3 H s 3 -0.329403 1 O s + 30 0.180936 2 H px 39 -0.180936 3 H px + 32 -0.168239 2 H pz 41 -0.168239 3 H pz + + Vector 11 Occ=0.000000D+00 E= 1.272700D-01 + MO Center= 8.2D-10, 2.6D-16, -7.2D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 2.124786 2 H s 35 -2.124786 3 H s - 11 -0.812624 1 O px 32 0.471091 2 H pz - 41 -0.471091 3 H pz 30 -0.408911 2 H px - 39 -0.408911 3 H px 5 0.373026 1 O px - 24 -0.174921 2 H s 33 0.174921 3 H s - - Vector 12 Occ=0.000000D+00 E= 1.747936D-01 - MO Center= -3.2D-10, -9.6D-16, 5.5D-01, r^2= 7.8D+00 + 26 2.124821 2 H s 35 -2.124821 3 H s + 11 -0.812713 1 O px 32 0.471101 2 H pz + 41 -0.471101 3 H pz 30 -0.408923 2 H px + 39 -0.408923 3 H px 5 0.373029 1 O px + 24 -0.174915 2 H s 33 0.174915 3 H s + + Vector 12 Occ=0.000000D+00 E= 1.747922D-01 + MO Center= -1.1D-10, -1.0D-15, 5.5D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 2.793399 1 O px 25 -2.222865 2 H s - 34 2.222865 3 H s 26 -2.100503 2 H s - 35 2.100503 3 H s 8 0.279246 1 O px - 30 0.235041 2 H px 39 0.235041 3 H px - 24 -0.172978 2 H s 33 0.172978 3 H s - - Vector 13 Occ=0.000000D+00 E= 2.137843D-01 - MO Center= 5.6D-12, -3.4D-15, -1.3D-01, r^2= 4.9D+00 + 11 2.793383 1 O px 25 -2.222880 2 H s + 34 2.222880 3 H s 26 -2.100421 2 H s + 35 2.100421 3 H s 8 0.279256 1 O px + 30 0.235034 2 H px 39 0.235034 3 H px + 24 -0.172983 2 H s 33 0.172983 3 H s + + Vector 13 Occ=0.000000D+00 E= 2.137841D-01 + MO Center= -1.1D-10, 1.5D-15, -1.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 4.692666 1 O s 25 -2.214634 2 H s - 34 -2.214634 3 H s 13 -0.619618 1 O pz - 32 -0.482732 2 H pz 41 -0.482732 3 H pz - 26 -0.419794 2 H s 35 -0.419794 3 H s - 30 -0.246702 2 H px 39 0.246702 3 H px - + 4 4.692675 1 O s 25 -2.214644 2 H s + 34 -2.214644 3 H s 13 -0.619623 1 O pz + 32 -0.482731 2 H pz 41 -0.482731 3 H pz + 26 -0.419791 2 H s 35 -0.419791 3 H s + 30 -0.246700 2 H px 39 0.246700 3 H px + Vector 14 Occ=0.000000D+00 E= 2.671067D-01 - MO Center= -7.3D-11, 2.5D-15, -5.0D-01, r^2= 3.8D+00 + MO Center= -7.1D-11, 3.5D-15, -5.0D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.070053 2 H py 40 -1.070053 3 H py - - Vector 15 Occ=0.000000D+00 E= 2.740539D-01 - MO Center= 3.2D-10, -1.2D-15, -1.2D-02, r^2= 5.1D+00 + + Vector 15 Occ=0.000000D+00 E= 2.740538D-01 + MO Center= 2.0D-10, -2.2D-15, -1.2D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 4.530775 1 O s 25 -2.264775 2 H s - 34 -2.264775 3 H s 13 -1.951796 1 O pz - 10 -0.640379 1 O pz 32 0.599661 2 H pz - 41 0.599661 3 H pz 30 0.428005 2 H px - 39 -0.428005 3 H px 26 -0.376801 2 H s - + 4 4.530761 1 O s 25 -2.264772 2 H s + 34 -2.264772 3 H s 13 -1.951794 1 O pz + 10 -0.640379 1 O pz 32 0.599662 2 H pz + 41 0.599662 3 H pz 30 0.428007 2 H px + 39 -0.428007 3 H px 26 -0.376798 2 H s + Vector 16 Occ=0.000000D+00 E= 3.033140D-01 - MO Center= 7.7D-11, 1.9D-15, -2.9D-01, r^2= 4.4D+00 + MO Center= 7.6D-11, -2.1D-15, -2.9D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.272240 1 O py 31 -1.145428 2 H py 40 -1.145428 3 H py 9 0.532655 1 O py 6 0.172467 1 O py - - Vector 17 Occ=0.000000D+00 E= 4.315562D-01 - MO Center= -2.7D-10, -7.1D-17, -3.9D-01, r^2= 5.4D+00 + + Vector 17 Occ=0.000000D+00 E= 4.315558D-01 + MO Center= -2.4D-10, 3.3D-16, -3.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 2.383040 1 O px 30 -1.678338 2 H px - 39 -1.678338 3 H px 32 -1.296583 2 H pz - 41 1.296583 3 H pz 26 -1.115741 2 H s - 35 1.115741 3 H s 8 0.323346 1 O px - 5 0.159547 1 O px - - Vector 18 Occ=0.000000D+00 E= 4.771425D-01 - MO Center= -1.4D-09, -3.8D-16, -6.8D-01, r^2= 5.1D+00 + 11 2.383042 1 O px 30 -1.678317 2 H px + 39 -1.678317 3 H px 32 -1.296591 2 H pz + 41 1.296591 3 H pz 26 -1.115735 2 H s + 35 1.115735 3 H s 8 0.323356 1 O px + 5 0.159550 1 O px + + Vector 18 Occ=0.000000D+00 E= 4.771421D-01 + MO Center= 6.2D-11, 4.1D-16, -6.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 4.965876 1 O s 25 -2.622636 2 H s - 34 -2.622636 3 H s 3 2.330161 1 O s - 30 1.276007 2 H px 39 -1.276007 3 H px + 4 4.965866 1 O s 25 -2.622634 2 H s + 34 -2.622634 3 H s 3 2.330163 1 O s + 30 1.276006 2 H px 39 -1.276006 3 H px 32 -1.141672 2 H pz 41 -1.141672 3 H pz - 26 -0.590228 2 H s 35 -0.590228 3 H s - - Vector 19 Occ=0.000000D+00 E= 4.995255D-01 - MO Center= 1.6D-09, -8.2D-16, -5.5D-01, r^2= 4.9D+00 + 26 -0.590225 2 H s 35 -0.590225 3 H s + + Vector 19 Occ=0.000000D+00 E= 4.995250D-01 + MO Center= 1.2D-10, -1.3D-15, -5.5D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 5.870585 2 H s 34 -5.870585 3 H s - 30 -2.958104 2 H px 39 -2.958104 3 H px - 11 -1.342012 1 O px 32 1.300773 2 H pz - 41 -1.300773 3 H pz 26 1.243711 2 H s - 35 -1.243711 3 H s 8 -1.162852 1 O px - - Vector 20 Occ=0.000000D+00 E= 5.921434D-01 - MO Center= -1.6D-10, -7.2D-16, -4.5D-02, r^2= 4.0D+00 + 25 5.870601 2 H s 34 -5.870601 3 H s + 30 -2.958119 2 H px 39 -2.958119 3 H px + 11 -1.341994 1 O px 32 1.300765 2 H pz + 41 -1.300765 3 H pz 26 1.243692 2 H s + 35 -1.243692 3 H s 8 -1.162854 1 O px + + Vector 20 Occ=0.000000D+00 E= 5.921432D-01 + MO Center= -1.5D-11, -1.2D-16, -4.5D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 6.154334 2 H s 34 -6.154334 3 H s - 11 -2.264799 1 O px 30 -1.759563 2 H px - 39 -1.759563 3 H px 8 -0.988250 1 O px - 26 0.787487 2 H s 35 -0.787487 3 H s - 22 -0.617454 1 O d 1 32 0.593178 2 H pz - + 25 6.154311 2 H s 34 -6.154311 3 H s + 11 -2.264785 1 O px 30 -1.759555 2 H px + 39 -1.759555 3 H px 8 -0.988246 1 O px + 26 0.787473 2 H s 35 -0.787473 3 H s + 22 -0.617455 1 O d 1 32 0.593171 2 H pz + center of mass -------------- @@ -2317,46 +2520,46 @@ TDDFT h2o BP86/aug-cc-pVDZ moments of inertia (a.u.) ------------------ - 2.308595545744 0.000000000000 -0.000000000078 - 0.000000000000 6.542862466117 0.000000000000 - -0.000000000078 0.000000000000 4.234266920373 - + 2.308595545312 0.000000000000 -0.000000000075 + 0.000000000000 6.542862466376 0.000000000000 + -0.000000000075 0.000000000000 4.234266921064 + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 -0.712975 -0.378170 -0.378170 0.043365 - + 1 0 0 1 -0.712974 -0.378170 -0.378170 0.043365 + 2 2 0 0 -3.413111 -3.807251 -3.807251 4.201391 2 1 1 0 0.000000 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -5.853376 -2.926688 -2.926688 0.000000 + 2 1 0 1 0.000000 -0.000000 -0.000000 0.000000 + 2 0 2 0 -5.853375 -2.926688 -2.926688 0.000000 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -4.861730 -3.462694 -3.462694 2.063658 + 2 0 0 2 -4.861731 -3.462694 -3.462694 2.063658 + + + HESSIAN: the one electron contributions are done in 0.6s - HESSIAN: the one electron contributions are done in 0.3s + HESSIAN: 2-el 1st deriv. term done in 0.4s - HESSIAN: 2-el 1st deriv. term done in 0.3s - - - HESSIAN: 2-el 2nd deriv. term done in 1.4s + HESSIAN: 2-el 2nd deriv. term done in 0.2s stpr_wrt_fd_from_sq: overwrite of existing file:./h2o_raman_1.hess stpr_wrt_fd_dipole: overwrite of existing file./h2o_raman_1.fd_ddipole - HESSIAN: the two electron contributions are done in 7.6s + HESSIAN: the two electron contributions are done in 1.0s NWChem CPHF Module ------------------ - - + + scftype = RHF nclosed = 5 nopen = 0 @@ -2367,7 +2570,9 @@ TDDFT h2o BP86/aug-cc-pVDZ max iterations = 50 max subspace = 90 - SCF residual: 2.823815014510846E-008 + Grid integrated density: 10.000000160882 + Requested integration accuracy: 0.10E-13 + SCF residual: 2.788123402313999E-008 Iterative solution of linear equations @@ -2376,16 +2581,16 @@ Iterative solution of linear equations Maximum subspace 90 Iterations 50 Convergence 1.0D-04 - Start time 24.2 + Start time 30.4 iter nsub residual time ---- ------ -------- --------- - 1 9 1.51D-01 27.6 - 2 18 1.99D-01 31.0 - 3 27 1.49D-03 34.4 - 4 36 1.35D-04 37.7 - 5 45 1.56D-06 41.2 + 1 9 1.51D-01 30.6 + 2 18 1.83D-01 30.7 + 3 27 2.52D-03 30.9 + 4 36 2.68D-04 31.0 + 5 45 9.93D-06 31.2 HESSIAN: the CPHF contributions are done stpr_wrt_fd_from_sq: overwrite of existing file:./h2o_raman_1.hess stpr_wrt_fd_dipole: overwrite of existing file./h2o_raman_1.fd_ddipole @@ -2396,7 +2601,7 @@ Iterative solution of linear equations X vector of derivative dipole (au) [debye/angstrom] d_dipole_x/ = -0.4574 [ -2.1970] - d_dipole_x/ = 0.0000 [ 0.0000] + d_dipole_x/ = -0.0000 [ -0.0000] d_dipole_x/ = 0.0000 [ 0.0000] d_dipole_x/ = 0.2287 [ 1.0985] d_dipole_x/ = 0.0000 [ 0.0000] @@ -2411,15 +2616,15 @@ Iterative solution of linear equations d_dipole_y/ = 0.0000 [ 0.0000] d_dipole_y/ = 0.0000 [ 0.0000] d_dipole_y/ = 0.3139 [ 1.5078] - d_dipole_y/ = 0.0000 [ 0.0000] - d_dipole_y/ = 0.0000 [ 0.0000] + d_dipole_y/ = -0.0000 [ -0.0000] + d_dipole_y/ = -0.0000 [ -0.0000] d_dipole_y/ = 0.3139 [ 1.5078] - d_dipole_y/ = 0.0000 [ 0.0000] + d_dipole_y/ = -0.0000 [ -0.0000] Z vector of derivative dipole (au) [debye/angstrom] - d_dipole_z/ = 0.0000 [ 0.0000] - d_dipole_z/ = 0.0000 [ 0.0000] - d_dipole_z/ = -0.3042 [ -1.4614] + d_dipole_z/ = -0.0000 [ -0.0000] + d_dipole_z/ = -0.0000 [ -0.0000] + d_dipole_z/ = -0.3042 [ -1.4613] d_dipole_z/ = 0.0841 [ 0.4040] d_dipole_z/ = 0.0000 [ 0.0000] d_dipole_z/ = 0.1521 [ 0.7307] @@ -2432,37 +2637,37 @@ Iterative solution of linear equations Performance information ----------------------- - Timer overhead = 4.00D-07 seconds/call + Timer overhead = 0.00D+00 seconds/call Nr. of calls CPU time (s) Wall time (s) GFlops --------------- ------------------- ------------------------------ ------------------- Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum -hess: tot 1 1 1 22. 23. 24. 31. 31. 31. 31. 0.0 0.0 0.0 -hess: int 1 1 1 7.20E-2 8.10E-2 9.60E-2 0.31 0.31 0.31 0.31 0.0 0.0 0.0 -hess: nuc 1 1 1 0.0 0.0 0.0 9.54E-7 1.67E-6 1.91E-6 1.91E-6 0.0 0.0 0.0 -hess: int 1 1 1 5.4 5.5 5.6 7.6 7.6 7.6 7.6 0.0 0.0 0.0 -hess: cph 1 1 1 16. 16. 17. 21. 21. 21. 21. 0.0 0.0 0.0 +hess: tot 1 1 1 2.0 2.2 2.3 3.7 3.7 3.7 3.7 0.0 0.0 0.0 +hess: int 1 1 1 7.50E-2 0.16 0.21 0.40 0.42 0.47 0.47 0.0 0.0 0.0 +hess: nuc 1 1 1 0.0 0.0 0.0 1.91E-6 1.29E-5 3.70E-5 3.70E-5 0.0 0.0 0.0 +hess: int 1 1 1 0.44 0.52 0.58 1.0 1.0 1.0 1.0 0.0 0.0 0.0 +hess: cph 1 1 1 0.83 1.0 1.1 1.2 1.2 1.2 1.2 0.0 0.0 0.0 The average no. of pstat calls per process was 5.00D+00 - with a timing overhead of 2.00D-06s + with a timing overhead of 0.00D+00s HESSIAN: the Hessian is done - - + + Vibrational analysis via the FX method - + See chapter 2 in "Molecular Vibrations" by Wilson, Decius and Cross - + Vib: Default input used - + Nuclear Hessian passed symmetry test - + ---------------------------- Atom information ---------------------------- atom # X Y Z mass -------------------------------------------------------------------------- - O 1 1.9243337D-11 0.0000000D+00 2.3146369D-01 1.5994910D+01 + O 1 1.8574511D-11 0.0000000D+00 2.3146369D-01 1.5994910D+01 H 2 1.4493776D+00 0.0000000D+00 -9.0417210D-01 1.0078250D+00 H 3 -1.4493776D+00 0.0000000D+00 -9.0417210D-01 1.0078250D+00 -------------------------------------------------------------------------- @@ -2477,15 +2682,15 @@ hess: cph 1 1 1 16. 16. 17. 21. 21. 21. 1 2 3 4 5 6 7 8 9 ----- ----- ----- ----- ----- - 1 3.92958D+01 - 2 -1.47306D-11 -1.96300D-02 - 3 -2.98576D-09 5.87699D-11 2.65416D+01 - 4 -7.82859D+01 2.28038D-10 4.66750D+01 3.40333D+02 - 5 -2.12167D-12 1.02816D-02 -9.69839D-11 -1.67961D-10 -2.65445D-02 - 6 6.13478D+01 -1.20505D-10 -5.28778D+01 -2.15179D+02 2.15825D-10 2.01071D+02 - 7 -7.82859D+01 -2.37215D-10 -4.66750D+01 -2.84572D+01 4.69581D-10 -2.92260D+01 3.40333D+02 - 8 9.84607D-13 1.02816D-02 -9.17812D-11 -1.63791D-10 -2.45227D-02 1.70953D-10 1.59586D-10 -2.65445D-02 - 9 -6.13478D+01 -1.26445D-10 -5.28778D+01 2.92260D+01 2.53667D-10 9.57695D+00 2.15179D+02 2.48955D-10 2.01071D+02 + 1 3.91970D+01 + 2 1.38063D-11 -1.19631D-01 + 3 -2.75269D-09 1.64693D-09 2.64410D+01 + 4 -7.82861D+01 3.93473D-09 4.66748D+01 3.40333D+02 + 5 1.13191D-11 1.03091D-02 -9.90060D-10 -1.75761D-09 -2.69104D-02 + 6 6.13479D+01 -3.32536D-09 -5.28777D+01 -2.15179D+02 6.88048D-09 2.01072D+02 + 7 -7.82861D+01 -3.94382D-09 -4.66748D+01 -2.84570D+01 8.14881D-09 -2.92262D+01 3.40333D+02 + 8 1.06136D-11 1.03091D-02 -1.00687D-09 -1.77773D-09 -2.45161D-02 1.97982D-09 1.73418D-09 -2.69104D-02 + 9 -6.13479D+01 -3.33040D-09 -5.28777D+01 2.92262D+01 6.89335D-09 9.57678D+00 2.15179D+02 6.37426D-09 2.01072D+02 @@ -2496,31 +2701,31 @@ hess: cph 1 1 1 16. 16. 17. 21. 21. 21. 1 2 3 4 5 6 - Frequency -38.73 -24.89 -19.19 -12.08 -11.50 -7.31 + Frequency -56.92 -50.83 -49.91 -35.78 -24.34 -7.95 - 1 0.00000 -0.03838 0.00000 0.23774 -0.00022 0.00000 - 2 -0.09117 0.00000 0.23282 0.00000 0.00000 0.00000 - 3 0.00000 -0.00001 0.00000 -0.00022 -0.23563 0.00000 - 4 0.00000 0.40511 0.00000 0.21653 -0.00023 0.00000 - 5 0.65586 0.00000 0.25683 0.00000 0.00000 0.70436 - 6 0.00000 0.56595 0.00000 -0.02728 -0.23565 0.00000 - 7 0.00000 0.40511 0.00000 0.21653 -0.00021 0.00000 - 8 0.65586 0.00000 0.25683 0.00000 0.00000 -0.70436 - 9 0.00000 -0.56597 0.00000 0.02684 -0.23564 0.00000 + 1 -0.00000 -0.24067 0.00017 -0.00000 0.00839 -0.00000 + 2 -0.24496 0.00000 0.00000 -0.05017 0.00000 -0.00000 + 3 -0.00000 -0.00017 -0.23565 -0.00000 -0.00003 -0.00000 + 4 -0.00000 -0.13395 0.00012 0.00000 0.43937 -0.00000 + 5 0.14131 0.00000 0.00000 -0.69003 -0.00000 -0.70436 + 6 -0.00000 0.13596 -0.23564 -0.00000 0.54998 -0.00000 + 7 -0.00000 -0.13395 -0.00003 0.00000 0.43937 -0.00000 + 8 0.14131 0.00000 0.00000 -0.69003 0.00000 0.70436 + 9 -0.00000 -0.13629 -0.23532 -0.00000 -0.55004 0.00000 7 8 9 - Frequency 1584.32 3674.62 3786.89 + Frequency 1584.26 3674.61 3786.86 - 1 0.00000 0.00000 -0.06729 - 2 0.00000 0.00000 0.00000 - 3 -0.06787 0.04890 0.00000 - 4 0.41181 0.57143 0.53396 - 5 0.00000 0.00000 0.00000 - 6 0.53850 -0.38809 -0.41842 - 7 -0.41181 -0.57143 0.53396 - 8 0.00000 0.00000 0.00000 - 9 0.53850 -0.38809 0.41842 + 1 -0.00000 -0.00000 0.06728 + 2 -0.00000 0.00000 0.00000 + 3 -0.06780 0.04890 0.00000 + 4 0.41181 0.57143 -0.53397 + 5 0.00000 -0.00000 -0.00000 + 6 0.53856 -0.38809 0.41842 + 7 -0.41181 -0.57143 -0.53397 + 8 0.00000 -0.00000 -0.00000 + 9 0.53856 -0.38809 -0.41842 @@ -2528,15 +2733,15 @@ hess: cph 1 1 1 16. 16. 17. 21. 21. 21. Normal Eigenvalue || Derivative Dipole Moments (debye/angs) Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] ------ ---------- || ------------------ ------------------ ----------------- - 1 -38.728 || 0.000 2.253 0.000 - 2 -24.886 || -1.337 0.000 0.000 - 3 -19.190 || 0.000 0.072 0.000 - 4 -12.076 || -0.064 0.000 0.000 - 5 -11.497 || 0.000 0.000 0.000 - 6 -7.309 || 0.000 0.000 0.000 - 7 1584.320 || 0.000 0.000 1.219 - 8 3674.622 || 0.000 0.000 0.177 - 9 3786.885 || 1.053 0.000 0.000 + 1 -56.922 || 0.000 1.165 0.000 + 2 -50.834 || -0.322 -0.000 -0.000 + 3 -49.909 || 0.000 -0.000 -0.000 + 4 -35.777 || -0.000 1.930 0.000 + 5 -24.343 || -1.300 -0.000 -0.000 + 6 -7.954 || -0.000 0.000 0.000 + 7 1584.262 || 0.000 -0.000 1.219 + 8 3674.607 || 0.000 0.000 -0.177 + 9 3786.862 || 1.053 0.000 -0.000 ---------------------------------------------------------------------------- @@ -2547,25 +2752,25 @@ hess: cph 1 1 1 16. 16. 17. 21. 21. 21. Normal Eigenvalue || Infra Red Intensities Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] ------ ---------- || -------------- ----------------- ---------- ----------- - 1 -38.728 || 0.219965 5.075 214.433 48.090 - 2 -24.886 || 0.077521 1.788 75.572 16.948 - 3 -19.190 || 0.000227 0.005 0.221 0.050 - 4 -12.076 || 0.000177 0.004 0.173 0.039 - 5 -11.497 || 0.000000 0.000 0.000 0.000 - 6 -7.309 || 0.000000 0.000 0.000 0.000 - 7 1584.320 || 0.064396 1.486 62.777 14.079 - 8 3674.622 || 0.001356 0.031 1.321 0.296 - 9 3786.885 || 0.048019 1.108 46.811 10.498 + 1 -56.922 || 0.058813 1.357 57.334 12.858 + 2 -50.834 || 0.004488 0.104 4.375 0.981 + 3 -49.909 || 0.000000 0.000 0.000 0.000 + 4 -35.777 || 0.161378 3.723 157.320 35.282 + 5 -24.343 || 0.073212 1.689 71.370 16.006 + 6 -7.954 || 0.000000 0.000 0.000 0.000 + 7 1584.262 || 0.064396 1.486 62.776 14.079 + 8 3674.607 || 0.001355 0.031 1.321 0.296 + 9 3786.862 || 0.048017 1.108 46.810 10.498 ---------------------------------------------------------------------------- - - + + Vibrational analysis via the FX method --- with translations and rotations projected out --- --- via the Eckart algorithm --- - Projected Nuclear Hessian trans-rot subspace norm:2.6963D-33 + Projected Nuclear Hessian trans-rot subspace norm:5.3926D-33 (should be close to zero!) -------------------------------------------------------- @@ -2575,15 +2780,15 @@ hess: cph 1 1 1 16. 16. 17. 21. 21. 21. 1 2 3 4 5 6 7 8 9 ----- ----- ----- ----- ----- - 1 3.93019D+01 - 2 6.31290D-27 0.00000D+00 - 3 5.13556D-08 -2.52516D-26 2.65442D+01 - 4 -7.82856D+01 -1.00597D-25 4.66757D+01 3.40332D+02 - 5 -3.14367D-27 0.00000D+00 -7.85918D-26 -2.62999D-25 0.00000D+00 - 6 6.13393D+01 5.02987D-26 -5.28734D+01 -2.15156D+02 1.50285D-25 2.01052D+02 - 7 -7.82856D+01 5.02987D-26 -4.66757D+01 -2.84578D+01 2.00380D-25 -2.92085D+01 3.40332D+02 - 8 5.50142D-27 1.68774D-18 -7.85918D-26 -2.59868D-25 -3.36183D-18 1.72202D-25 2.34821D-25 0.00000D+00 - 9 -6.13393D+01 0.00000D+00 -5.28734D+01 2.92085D+01 1.00190D-25 9.58503D+00 2.15156D+02 1.50285D-25 2.01052D+02 + 1 3.92717D+01 + 2 -2.68298D-26 0.00000D+00 + 3 -4.60271D-07 -4.04025D-25 2.64994D+01 + 4 -7.82254D+01 -8.04780D-25 4.66756D+01 3.40212D+02 + 5 1.00597D-25 -1.68774D-18 -1.50896D-24 -3.20609D-24 0.00000D+00 + 6 6.12922D+01 4.02390D-25 -5.27843D+01 -2.15061D+02 1.60304D-24 2.00801D+02 + 7 -7.82254D+01 8.04780D-25 -4.66756D+01 -2.85776D+01 3.20609D-24 -2.91149D+01 3.40212D+02 + 8 -1.00597D-25 0.00000D+00 -9.05377D-25 -1.90361D-24 -3.36183D-18 1.55295D-24 2.50476D-24 0.00000D+00 + 9 -6.12922D+01 4.02390D-25 -5.27843D+01 2.91149D+01 3.20609D-24 9.48108D+00 2.15061D+02 2.40456D-24 2.00801D+02 center of mass -------------- @@ -2591,9 +2796,9 @@ hess: cph 1 1 1 16. 16. 17. 21. 21. 21. moments of inertia (a.u.) ------------------ - 2.308595545744 0.000000000000 -0.000000000078 - 0.000000000000 6.542862466117 0.000000000000 - -0.000000000078 0.000000000000 4.234266920373 + 2.308595545312 0.000000000000 -0.000000000075 + 0.000000000000 6.542862466376 0.000000000000 + -0.000000000075 0.000000000000 4.234266921064 Rotational Constants -------------------- @@ -2605,9 +2810,9 @@ hess: cph 1 1 1 16. 16. 17. 21. 21. 21. Temperature = 298.15K frequency scaling parameter = 1.0000 - Zero-Point correction to Energy = 12.925 kcal/mol ( 0.020598 au) - Thermal correction to Energy = 14.704 kcal/mol ( 0.023432 au) - Thermal correction to Enthalpy = 15.296 kcal/mol ( 0.024376 au) + Zero-Point correction to Energy = 12.919 kcal/mol ( 0.020588 au) + Thermal correction to Energy = 14.698 kcal/mol ( 0.023423 au) + Thermal correction to Enthalpy = 15.290 kcal/mol ( 0.024367 au) Total Entropy = 46.530 cal/mol-K - Translational = 34.593 cal/mol-K (mol. weight = 18.0106) @@ -2628,31 +2833,31 @@ hess: cph 1 1 1 16. 16. 17. 21. 21. 21. 1 2 3 4 5 6 - P.Frequency 0.00 0.00 0.00 0.00 0.00 0.00 + P.Frequency -0.00 0.00 0.00 0.00 0.00 0.00 - 1 0.01771 0.00000 0.00000 0.00000 -0.23576 -0.04576 + 1 -0.05929 0.00000 0.00000 0.00000 0.15492 0.17458 2 0.00000 0.25004 0.00000 0.00000 0.00000 0.00000 - 3 -0.21976 0.00000 0.00000 0.00000 0.00000 -0.08503 - 4 -0.14250 0.00000 0.00000 0.00000 -0.23459 0.36830 + 3 -0.22836 0.00000 0.00000 0.00000 -0.03607 -0.04555 + 4 -0.04255 0.00000 0.00000 0.00000 -0.22989 0.39538 5 0.00000 0.00000 0.99611 0.00000 0.00000 0.00000 - 6 -0.42423 0.00000 0.00000 0.00000 0.00149 0.44342 - 7 -0.14250 0.00000 0.00000 0.00000 -0.23459 0.36830 + 6 -0.20699 0.00000 0.00000 0.00000 -0.52719 0.23625 + 7 -0.04255 0.00000 0.00000 0.00000 -0.22989 0.39538 8 0.00000 0.00000 0.00000 0.99611 0.00000 0.00000 - 9 -0.01529 0.00000 0.00000 0.00000 -0.00150 -0.61348 + 9 -0.24972 0.00000 0.00000 0.00000 0.45505 -0.32734 7 8 9 - P.Frequency 1584.29 3674.59 3786.71 + P.Frequency 1582.10 3674.09 3785.25 - 1 0.00000 0.00000 -0.06729 + 1 -0.00000 -0.00000 0.06729 2 0.00000 0.00000 0.00000 - 3 -0.06786 0.04890 0.00000 - 4 0.41180 0.57143 0.53398 + 3 -0.06788 0.04887 0.00000 + 4 0.41154 0.57162 -0.53398 5 0.00000 0.00000 0.00000 - 6 0.53851 -0.38808 -0.41839 - 7 -0.41180 -0.57143 0.53398 + 6 0.53869 -0.38783 0.41839 + 7 -0.41154 -0.57162 -0.53398 8 0.00000 0.00000 0.00000 - 9 0.53851 -0.38808 0.41839 + 9 0.53869 -0.38783 -0.41839 @@ -2660,15 +2865,15 @@ hess: cph 1 1 1 16. 16. 17. 21. 21. 21. Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs) Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] ------ ---------- || ------------------ ------------------ ----------------- - 1 0.000 || 0.483 0.000 0.000 - 2 0.000 || 0.000 -0.754 0.000 + 1 -0.000 || -0.050 0.000 -0.000 + 2 0.000 || -0.000 -0.754 -0.000 3 0.000 || 0.000 1.502 0.000 4 0.000 || 0.000 1.502 0.000 - 5 0.000 || -0.004 0.000 0.000 - 6 0.000 || -1.249 0.000 0.000 - 7 1584.292 || 0.000 0.000 1.219 - 8 3674.588 || 0.000 0.000 0.177 - 9 3786.708 || 1.053 0.000 0.000 + 5 0.000 || -1.160 0.000 0.000 + 6 0.000 || 0.666 0.000 0.000 + 7 1582.099 || 0.000 -0.000 1.219 + 8 3674.093 || 0.000 0.000 -0.176 + 9 3785.251 || 1.053 -0.000 0.000 ---------------------------------------------------------------------------- @@ -2679,45 +2884,77 @@ hess: cph 1 1 1 16. 16. 17. 21. 21. 21. Normal Eigenvalue || Projected Infra Red Intensities Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] ------ ---------- || -------------- ----------------- ---------- ----------- - 1 0.000 || 0.010117 0.233 9.862 2.212 + 1 -0.000 || 0.000110 0.003 0.108 0.024 2 0.000 || 0.024645 0.569 24.025 5.388 3 0.000 || 0.097773 2.256 95.314 21.376 4 0.000 || 0.097773 2.256 95.314 21.376 - 5 0.000 || 0.000001 0.000 0.001 0.000 - 6 0.000 || 0.067576 1.559 65.876 14.774 - 7 1584.292 || 0.064397 1.486 62.777 14.079 - 8 3674.588 || 0.001355 0.031 1.321 0.296 - 9 3786.708 || 0.048024 1.108 46.817 10.499 + 5 0.000 || 0.058367 1.347 56.899 12.761 + 6 0.000 || 0.019215 0.443 18.732 4.201 + 7 1582.099 || 0.064405 1.486 62.785 14.081 + 8 3674.093 || 0.001346 0.031 1.312 0.294 + 9 3785.251 || 0.048024 1.108 46.817 10.499 ---------------------------------------------------------------------------- vib:animation F (mode_ini,mode_end)=( 1, 3) - task_raman_doit: no rminfo found task_raman_doit: no rminfo found task_raman_doit: no rminfo found - + task_raman_doit: no rminfo found + task_raman_doit: no rminfo found + task_raman_doit: no rminfo found + task_raman_doit: no rminfo found + task_raman_doit: no rminfo found + task_raman_doit: no rminfo found + task_raman_doit: no rminfo found + task_raman_doit: no rminfo found + task_raman_doit: no rminfo found + task_raman_doit: no rminfo found + task_raman_doit: no rminfo found + task_raman_doit: no rminfo found + task_raman_doit: no rminfo found + task_raman_doit: no rminfo found + task_raman_doit: no rminfo found + task_raman_doit: no rminfo found + task_raman_doit: no rminfo found + task_raman_doit: no rminfo found + task_raman_doit: no rminfo found + task_raman_doit: no rminfo found + task_raman_doit: no rminfo found + task_raman_doit: no rminfo found + task_raman_doit: no rminfo found + task_raman_doit: no rminfo found + task_raman_doit: no rminfo found + task_raman_doit: no rminfo found + task_raman_doit: no rminfo found + task_raman_doit: no rminfo found + task_raman_doit: no rminfo found + task_raman_doit: no rminfo found task_raman_doit: no rminfo found (begin,last,steps)=( 7, 9, 2) ENTER raman default Generating fname_raman3=./h2o_raman_1.raman_0007-0009 (ii,rminfo(ii,1))=( 7, 0.00000000) - ramanpolfile=./h2o_raman_1.ramanpol_0001-1 + ramanpolfile= + ./h2o_raman_1.ramanpol_0001-1 + + + ramanpol_read: failed to open ./h2o_raman_1.ramanpol_0001-1 NWChem Property Module ---------------------- - - + + TDDFT h2o BP86/aug-cc-pVDZ - - + + NWChem DFT Module ----------------- - - + + TDDFT h2o BP86/aug-cc-pVDZ - - + + Summary of "ao basis" -> "ao basis" (spherical) @@ -2729,7 +2966,7 @@ Generating fname_raman3=./h2o_raman_1.raman_0007-0009 Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -2748,13 +2985,13 @@ Generating fname_raman3=./h2o_raman_1.raman_0007-0009 Convergence on energy requested: 1.00D-08 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Becke 1988 Exchange Functional 1.000 Perdew 1981 Correlation Functional 1.000 local Perdew 1986 Correlation Functional 1.000 non-local - + Grid Information ---------------- Grid used for XC integration: fine @@ -2762,12 +2999,12 @@ Generating fname_raman3=./h2o_raman_1.raman_0007-0009 Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - O 0.60 70 10.0 590 - H 0.35 60 12.0 590 + O 0.60 70 12.0 590 + H 0.35 60 15.0 590 Grid pruning is: on Number of quadrature shells: 190 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -2782,7 +3019,7 @@ Generating fname_raman3=./h2o_raman_1.raman_0007-0009 dE on: start N/A start dE off: 2 iters N/A 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-11 @@ -2796,216 +3033,228 @@ Generating fname_raman3=./h2o_raman_1.raman_0007-0009 TDDFT h2o BP86/aug-cc-pVDZ - Time after variat. SCF: 30.6 - Time prior to 1st pass: 30.6 + Time after variat. SCF: 10.0 + Time prior to 1st pass: 10.0 - Grid_pts file = ./h2o_raman_1.gridpts.0 + Grid_pts file = ./h2o_raman_1.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 12 Max. recs in file = 90676 + Max. records in memory = 3 Max. recs in file = 412288939 + Grid integrated density: 10.000000153895 + Requested integration accuracy: 0.10E-13 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.96 12957516 + Heap Space remaining (MW): 13.07 13068118 Stack Space remaining (MW): 13.11 13106684 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4449486239 -8.55D+01 1.67D-04 3.24D-05 30.9 - d= 0,ls=0.0,diis 2 -76.4449529642 -4.34D-06 1.82D-05 1.01D-06 31.2 - d= 0,ls=0.0,diis 3 -76.4449529686 -4.40D-09 1.23D-05 1.04D-06 31.5 - d= 0,ls=0.0,diis 4 -76.4449530450 -7.65D-08 4.14D-06 1.84D-07 31.8 - d= 0,ls=0.0,diis 5 -76.4449530624 -1.74D-08 1.57D-07 1.85D-10 32.1 - d= 0,ls=0.0,diis 6 -76.4449530624 -1.86D-11 7.35D-09 6.08D-14 32.4 + d= 0,ls=0.0,diis 1 -76.4449484298 -8.55D+01 1.67D-04 3.24D-05 10.1 + Grid integrated density: 10.000000153935 + Requested integration accuracy: 0.10E-13 + d= 0,ls=0.0,diis 2 -76.4449527110 -4.28D-06 1.83D-05 1.01D-06 10.1 + Grid integrated density: 10.000000154104 + Requested integration accuracy: 0.10E-13 + d= 0,ls=0.0,diis 3 -76.4449527152 -4.23D-09 1.23D-05 1.04D-06 10.2 + Grid integrated density: 10.000000154011 + Requested integration accuracy: 0.10E-13 + d= 0,ls=0.0,diis 4 -76.4449527920 -7.68D-08 4.14D-06 1.84D-07 10.2 + Grid integrated density: 10.000000154024 + Requested integration accuracy: 0.10E-13 + d= 0,ls=0.0,diis 5 -76.4449528094 -1.74D-08 1.57D-07 1.84D-10 10.2 + Grid integrated density: 10.000000154024 + Requested integration accuracy: 0.10E-13 + d= 0,ls=0.0,diis 6 -76.4449528094 -1.83D-11 7.35D-09 6.08D-14 10.2 - Total DFT energy = -76.444953062435 - One electron energy = -122.626875568641 - Coulomb energy = 46.449584677371 - Exchange-Corr. energy = -9.303484726726 - Nuclear repulsion energy = 9.035822555561 + Total DFT energy = -76.444952809435 + One electron energy = -122.626904053951 + Coulomb energy = 46.449598634184 + Exchange-Corr. energy = -9.303486052043 + Nuclear repulsion energy = 9.035838662375 - Numeric. integr. density = 10.000000123295 - - Total iterative time = 1.7s + Numeric. integr. density = 10.000000154024 + Total iterative time = 0.2s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-1.880481D+01 - MO Center= 1.1D-11, -1.3D-18, 1.2D-01, r^2= 1.5D-02 + MO Center= 1.3D-12, 2.2D-19, 1.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 1.004923 1 O s - - Vector 2 Occ=2.000000D+00 E=-9.321494D-01 - MO Center= 2.8D-11, 4.4D-17, -8.1D-02, r^2= 5.0D-01 + + Vector 2 Occ=2.000000D+00 E=-9.321500D-01 + MO Center= -5.6D-11, -4.9D-17, -8.1D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.449062 1 O s 3 0.360001 1 O s + 2 0.449062 1 O s 3 0.359999 1 O s 24 0.211734 2 H s 33 0.211734 3 H s - - Vector 3 Occ=2.000000D+00 E=-4.836958D-01 - MO Center= -1.9D-11, 2.4D-17, -9.5D-02, r^2= 7.9D-01 + + Vector 3 Occ=2.000000D+00 E=-4.836964D-01 + MO Center= 9.1D-11, -3.6D-17, -9.5D-02, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.516098 1 O px 24 0.361491 2 H s + 5 0.516099 1 O px 24 0.361491 2 H s 33 -0.361491 3 H s - - Vector 4 Occ=2.000000D+00 E=-3.465141D-01 - MO Center= 6.5D-12, 6.4D-17, 1.8D-01, r^2= 7.6D-01 + + Vector 4 Occ=2.000000D+00 E=-3.465140D-01 + MO Center= 1.6D-11, 5.0D-17, 1.8D-01, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.549150 1 O pz 3 0.335062 1 O s 10 0.291087 1 O pz 24 -0.210022 2 H s 33 -0.210022 3 H s 2 0.170219 1 O s - - Vector 5 Occ=2.000000D+00 E=-2.683817D-01 - MO Center= 1.2D-11, 7.1D-17, 7.6D-02, r^2= 7.3D-01 + + Vector 5 Occ=2.000000D+00 E=-2.683819D-01 + MO Center= -1.8D-12, 2.5D-16, 7.6D-02, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.632556 1 O py 9 0.415949 1 O py - - Vector 6 Occ=0.000000D+00 E=-3.180252D-02 - MO Center= -1.6D-10, 8.0D-16, -7.3D-01, r^2= 6.8D+00 + + Vector 6 Occ=0.000000D+00 E=-3.180266D-02 + MO Center= 5.1D-10, 5.2D-16, -7.3D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.537359 1 O s 26 -0.513261 2 H s - 35 -0.513261 3 H s 25 -0.346140 2 H s - 34 -0.346140 3 H s 3 0.309332 1 O s - 7 -0.176763 1 O pz 10 -0.163275 1 O pz - - Vector 7 Occ=0.000000D+00 E= 1.843805D-02 - MO Center= 2.9D-10, -1.5D-17, -7.6D-01, r^2= 1.2D+01 + 4 0.537396 1 O s 26 -0.513270 2 H s + 35 -0.513270 3 H s 25 -0.346153 2 H s + 34 -0.346153 3 H s 3 0.309335 1 O s + 7 -0.176761 1 O pz 10 -0.163275 1 O pz + + Vector 7 Occ=0.000000D+00 E= 1.843614D-02 + MO Center= -1.2D-09, 1.0D-15, -7.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 2.379609 2 H s 35 -2.379609 3 H s - 11 -0.550755 1 O px 25 0.500719 2 H s - 34 -0.500719 3 H s 5 -0.189420 1 O px - 8 -0.184863 1 O px - - Vector 8 Occ=0.000000D+00 E= 8.990918D-02 - MO Center= -9.6D-10, 4.7D-15, -8.0D-02, r^2= 1.1D+01 + 26 2.379683 2 H s 35 -2.379683 3 H s + 11 -0.550813 1 O px 25 0.500770 2 H s + 34 -0.500770 3 H s 5 -0.189413 1 O px + 8 -0.184869 1 O px + + Vector 8 Occ=0.000000D+00 E= 8.990820D-02 + MO Center= 3.7D-09, -5.5D-16, -8.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 3.287654 1 O s 13 -1.072526 1 O pz - 26 -0.927688 2 H s 35 -0.927688 3 H s - 25 -0.898932 2 H s 34 -0.898932 3 H s - 30 0.333667 2 H px 39 -0.333667 3 H px - 7 0.264227 1 O pz 32 -0.257694 2 H pz - - Vector 9 Occ=0.000000D+00 E= 1.177206D-01 - MO Center= -6.9D-12, -5.8D-15, 2.5D-01, r^2= 5.9D+00 + 4 3.287713 1 O s 13 -1.072527 1 O pz + 26 -0.927692 2 H s 35 -0.927692 3 H s + 25 -0.898955 2 H s 34 -0.898955 3 H s + 30 0.333672 2 H px 39 -0.333672 3 H px + 7 0.264226 1 O pz 32 -0.257699 2 H pz + + Vector 9 Occ=0.000000D+00 E= 1.177205D-01 + MO Center= 6.1D-11, -3.0D-16, 2.5D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.263428 1 O py 9 -0.270421 1 O py + 12 1.263429 1 O py 9 -0.270420 1 O py 6 -0.259005 1 O py - + Vector 10 Occ=0.000000D+00 E= 1.236690D-01 - MO Center= -1.5D-10, -8.5D-16, 8.6D-02, r^2= 6.8D+00 + MO Center= -1.1D-09, -2.8D-16, 8.6D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.269756 1 O pz 25 0.661269 2 H s - 34 0.661269 3 H s 26 -0.341172 2 H s - 35 -0.341172 3 H s 3 -0.329271 1 O s + 13 1.269758 1 O pz 25 0.661259 2 H s + 34 0.661259 3 H s 26 -0.341167 2 H s + 35 -0.341167 3 H s 3 -0.329268 1 O s 30 0.180520 2 H px 39 -0.180520 3 H px - 32 -0.167456 2 H pz 41 -0.167456 3 H pz - - Vector 11 Occ=0.000000D+00 E= 1.274774D-01 - MO Center= 9.7D-10, 5.6D-17, -7.2D-01, r^2= 7.4D+00 + 32 -0.167458 2 H pz 41 -0.167458 3 H pz + + Vector 11 Occ=0.000000D+00 E= 1.274763D-01 + MO Center= -2.3D-09, -2.8D-16, -7.2D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 2.132552 2 H s 35 -2.132552 3 H s - 11 -0.831265 1 O px 32 0.471992 2 H pz - 41 -0.471992 3 H pz 30 -0.410426 2 H px - 39 -0.410426 3 H px 5 0.373108 1 O px - 24 -0.172881 2 H s 25 0.172173 2 H s - - Vector 12 Occ=0.000000D+00 E= 1.749319D-01 - MO Center= -3.9D-11, -3.4D-16, 5.5D-01, r^2= 7.8D+00 + 26 2.132599 2 H s 35 -2.132599 3 H s + 11 -0.831376 1 O px 32 0.472006 2 H pz + 41 -0.472006 3 H pz 30 -0.410442 2 H px + 39 -0.410442 3 H px 5 0.373111 1 O px + 24 -0.172873 2 H s 25 0.172277 2 H s + + Vector 12 Occ=0.000000D+00 E= 1.749304D-01 + MO Center= 1.2D-09, 1.6D-16, 5.5D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 2.794319 1 O px 25 -2.221055 2 H s - 34 2.221055 3 H s 26 -2.086130 2 H s - 35 2.086130 3 H s 8 0.280972 1 O px - 30 0.231048 2 H px 39 0.231048 3 H px - 24 -0.173615 2 H s 33 0.173615 3 H s - + 11 2.794299 1 O px 25 -2.221075 2 H s + 34 2.221075 3 H s 26 -2.086037 2 H s + 35 2.086037 3 H s 8 0.280984 1 O px + 30 0.231038 2 H px 39 0.231038 3 H px + 24 -0.173622 2 H s 33 0.173622 3 H s + Vector 13 Occ=0.000000D+00 E= 2.131854D-01 - MO Center= -4.7D-10, 3.0D-15, -1.2D-01, r^2= 4.9D+00 + MO Center= 1.9D-09, 1.5D-16, -1.2D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 4.708660 1 O s 25 -2.217615 2 H s - 34 -2.217615 3 H s 13 -0.615950 1 O pz - 32 -0.481361 2 H pz 41 -0.481361 3 H pz - 26 -0.423389 2 H s 35 -0.423389 3 H s - 30 -0.240200 2 H px 39 0.240200 3 H px - - Vector 14 Occ=0.000000D+00 E= 2.668574D-01 - MO Center= -1.2D-10, 1.0D-15, -5.0D-01, r^2= 3.8D+00 + 4 4.708671 1 O s 25 -2.217629 2 H s + 34 -2.217629 3 H s 13 -0.615957 1 O pz + 32 -0.481358 2 H pz 41 -0.481358 3 H pz + 26 -0.423384 2 H s 35 -0.423384 3 H s + 30 -0.240201 2 H px 39 0.240201 3 H px + + Vector 14 Occ=0.000000D+00 E= 2.668576D-01 + MO Center= 4.4D-10, -2.6D-16, -5.0D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.067953 2 H py 40 -1.067953 3 H py - - Vector 15 Occ=0.000000D+00 E= 2.749191D-01 - MO Center= 4.4D-10, 1.9D-15, -1.3D-02, r^2= 5.1D+00 + 31 1.067955 2 H py 40 -1.067955 3 H py + + Vector 15 Occ=0.000000D+00 E= 2.749192D-01 + MO Center= -2.7D-09, -9.0D-16, -1.3D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 4.515417 1 O s 25 -2.260026 2 H s - 34 -2.260026 3 H s 13 -1.949785 1 O pz - 10 -0.640611 1 O pz 32 0.607318 2 H pz - 41 0.607318 3 H pz 30 0.430118 2 H px - 39 -0.430118 3 H px 26 -0.374522 2 H s - - Vector 16 Occ=0.000000D+00 E= 3.040045D-01 - MO Center= 1.3D-10, -3.1D-15, -2.9D-01, r^2= 4.4D+00 + 4 4.515403 1 O s 25 -2.260024 2 H s + 34 -2.260024 3 H s 13 -1.949782 1 O pz + 10 -0.640613 1 O pz 32 0.607320 2 H pz + 41 0.607320 3 H pz 30 0.430118 2 H px + 39 -0.430118 3 H px 26 -0.374518 2 H s + + Vector 16 Occ=0.000000D+00 E= 3.040047D-01 + MO Center= -3.9D-10, 2.0D-16, -2.9D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.275063 1 O py 31 -1.148347 2 H py - 40 -1.148347 3 H py 9 0.533873 1 O py + 12 1.275063 1 O py 31 -1.148348 2 H py + 40 -1.148348 3 H py 9 0.533875 1 O py 6 0.172975 1 O py - - Vector 17 Occ=0.000000D+00 E= 4.311050D-01 - MO Center= -7.5D-10, -6.0D-17, -3.9D-01, r^2= 5.4D+00 + + Vector 17 Occ=0.000000D+00 E= 4.311049D-01 + MO Center= 3.8D-09, -2.9D-16, -3.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 2.394522 1 O px 30 -1.667199 2 H px - 39 -1.667199 3 H px 32 -1.293233 2 H pz - 41 1.293233 3 H pz 26 -1.117558 2 H s - 35 1.117558 3 H s 8 0.322043 1 O px - 5 0.159921 1 O px - - Vector 18 Occ=0.000000D+00 E= 4.773512D-01 - MO Center= 3.8D-09, 5.4D-16, -6.8D-01, r^2= 5.1D+00 + 11 2.394526 1 O px 30 -1.667184 2 H px + 39 -1.667184 3 H px 32 -1.293243 2 H pz + 41 1.293243 3 H pz 26 -1.117554 2 H s + 35 1.117554 3 H s 8 0.322053 1 O px + 5 0.159924 1 O px + + Vector 18 Occ=0.000000D+00 E= 4.773513D-01 + MO Center= -9.7D-09, 4.7D-16, -6.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 4.966152 1 O s 25 -2.622797 2 H s - 34 -2.622797 3 H s 3 2.330579 1 O s - 30 1.279819 2 H px 39 -1.279819 3 H px - 32 -1.136575 2 H pz 41 -1.136575 3 H pz - 26 -0.590133 2 H s 35 -0.590133 3 H s - - Vector 19 Occ=0.000000D+00 E= 4.995392D-01 - MO Center= -3.3D-09, -1.3D-16, -5.5D-01, r^2= 4.9D+00 + 4 4.966162 1 O s 25 -2.622810 2 H s + 34 -2.622810 3 H s 3 2.330590 1 O s + 30 1.279820 2 H px 39 -1.279820 3 H px + 32 -1.136577 2 H pz 41 -1.136577 3 H pz + 26 -0.590131 2 H s 35 -0.590131 3 H s + + Vector 19 Occ=0.000000D+00 E= 4.995393D-01 + MO Center= 6.6D-09, 6.3D-17, -5.5D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 5.860485 2 H s 34 -5.860485 3 H s - 30 -2.952357 2 H px 39 -2.952357 3 H px - 11 -1.355114 1 O px 32 1.297142 2 H pz - 41 -1.297142 3 H pz 26 1.245933 2 H s - 35 -1.245933 3 H s 8 -1.167926 1 O px - - Vector 20 Occ=0.000000D+00 E= 5.929722D-01 - MO Center= 1.3D-10, -3.8D-16, -4.4D-02, r^2= 4.0D+00 + 25 5.860572 2 H s 34 -5.860572 3 H s + 30 -2.952393 2 H px 39 -2.952393 3 H px + 11 -1.355112 1 O px 32 1.297140 2 H pz + 41 -1.297140 3 H pz 26 1.245918 2 H s + 35 -1.245918 3 H s 8 -1.167934 1 O px + + Vector 20 Occ=0.000000D+00 E= 5.929720D-01 + MO Center= 4.6D-10, -9.0D-16, -4.4D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 6.099289 2 H s 34 -6.099289 3 H s - 11 -2.264950 1 O px 30 -1.735350 2 H px - 39 -1.735350 3 H px 8 -0.984396 1 O px - 26 0.784359 2 H s 35 -0.784359 3 H s - 22 -0.619224 1 O d 1 32 0.582280 2 H pz - + 25 6.099246 2 H s 34 -6.099246 3 H s + 11 -2.264927 1 O px 30 -1.735329 2 H px + 39 -1.735329 3 H px 8 -0.984383 1 O px + 26 0.784339 2 H s 35 -0.784339 3 H s + 22 -0.619225 1 O d 1 32 0.582263 2 H pz + center of mass -------------- @@ -3013,28 +3262,29 @@ TDDFT h2o BP86/aug-cc-pVDZ moments of inertia (a.u.) ------------------ - 2.284007926261 0.000000000000 -0.000000000147 - 0.000000000000 6.542370128687 0.000000000000 - -0.000000000147 0.000000000000 4.258362202426 - + 2.283999869114 0.000000000000 0.000000000509 + 0.000000000000 6.542346799503 0.000000000000 + 0.000000000509 0.000000000000 4.258346930389 + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 -0.710431 -0.379569 -0.379569 0.048707 - - 2 2 0 0 -3.399350 -3.812325 -3.812325 4.225299 + 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.000000 -0.000000 -0.000000 0.000000 + 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 0 1 -0.710430 -0.379569 -0.379569 0.048708 + + 2 2 0 0 -3.399353 -3.812318 -3.812318 4.225284 2 1 1 0 0.000000 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -5.853684 -2.926842 -2.926842 0.000000 + 2 1 0 1 -0.000000 0.000000 0.000000 -0.000000 + 2 0 2 0 -5.853681 -2.926840 -2.926840 0.000000 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -4.872420 -3.457075 -3.457075 2.041730 - + 2 0 0 2 -4.872419 -3.457071 -3.457071 2.041723 + + *** CALLING NEW AORESP DRIVER FOR CLOSED AND OPEN SHELLS *** Entering AOResponse driver routine @@ -3047,18 +3297,21 @@ TDDFT h2o BP86/aug-cc-pVDZ Response module for NWChem and dynamic CPKS solver developed by J. Autschbach and coworkers, SUNY Buffalo The methodology used in this program is described in + ChemPhysChem 12 (2011), 3224-3235 (main reference) J. Chem. Phys. 123 (2005), 114103 J. Chem. Phys. 122 (2005), 224115 J. Chem. Phys. 122 (2005), 074105 Comp. Lett. 3 (2007), 131-150 (contact JA for a copy) Please cite this work in publications based on results obtained with this code. Thank you! + For extension of response module to open shell calculations please acknowledge: F. Aquino, Northwestern University, Schatz Rsrch Group The update to the methodology is described in J. Phys. Chem. A 118 (2014) 517-525 - ++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + ----------------------------------------------- Solving response equations for perturbing field @@ -3068,19 +3321,18 @@ TDDFT h2o BP86/aug-cc-pVDZ frequency in a.u.: 0.8855900E-01 Perturbing field: electric Using Dipole Length Gauge - + Applying DAMPING constant of 0.007000 a.u. - -(lstatic,omega,ncomp)=(F, 0.08855900, 2) + Setting up CPKS with frequency omega = 0.08855900 a.u. and a damping of 0.00700000 a.u. - + NWChem Dynamic CPHF Module -------------------------- - - + + scftype = RHF nclosed = 5 nopen = 0 @@ -3089,7 +3341,9 @@ TDDFT h2o BP86/aug-cc-pVDZ tolerance = 1.0D-04 max. iter = 50 - SCF residual: 3.744783565029623E-008 + Grid integrated density: 10.000000154024 + Requested integration accuracy: 0.10E-13 + SCF residual: 3.736768671514579E-008 Iterative solution of linear equations @@ -3097,84 +3351,89 @@ Iterative solution of linear equations No. of equations 3 Maximum subspace 33 Convergence 1.0D-04 - Start time 44.2 + Start time 32.1 iter nsub residual time ---- ------ -------- --------- dft_CPHF2_read: failed to open./h2o_raman_1.aoresp_fiao_f1 File ./h2o_raman_1.aoresp_fiao_f1 does not exist, proceed to generate (z1,Az1) - 1 3 6.85D+01 47.1 - 2 6 6.03D+01 51.8 - 3 9 8.62D+00 56.4 - 4 12 1.17D+00 61.0 - 5 15 7.45D-02 65.7 - 6 18 4.01D-03 70.4 - 7 21 1.98D-04 75.0 - 8 24 1.10D-05 79.6 + 1 3 6.85D+01 34.0 + 2 6 6.03D+01 34.3 + 3 9 8.62D+00 34.5 + 4 12 1.17D+00 34.7 + 5 15 7.45D-02 34.9 + 6 18 4.01D-03 35.1 + 7 21 1.98D-04 35.3 + 8 24 1.10D-05 35.5 + Electric Dipole Response Matrix (nonzero elements): 1 2 3 - 1 10.9157 0.0000 0.0000 - 2 0.0000 10.0737 0.0000 - 3 0.0000 0.0000 10.2166 + 1 10.9157 0.0000 -0.0000 + 2 -0.0000 10.0737 0.0000 + 3 -0.0000 -0.0000 10.2166 DFT Linear Response polarizability / au Frequency = 0.0885590 / au Wavelength = 514.4971488 / nm X Y Z ----------------------------------------------- - X 10.9157251 0.0000000 0.0000000 - Y 0.0000000 10.0737078 0.0000000 - Z 0.0000000 0.0000000 10.2166339 + X 10.9156878 0.0000001 -0.0000000 + Y -0.0000000 10.0736917 0.0000000 + Z -0.0000000 -0.0000000 10.2166148 ----------------------------------------------- - Eigenvalues = 10.9157251 10.0737078 10.2166339 - Isotropic = 10.4020223 - Anisotropic = 0.7804325 + Eigenvalues = 10.9156878 10.0736917 10.2166148 + Isotropic = 10.4019981 + Anisotropic = 0.6372042 ----------------------------------------------- - + Imaginary part: 1 2 3 - 1 0.0398 0.0000 0.0000 + 1 0.0398 -0.0000 0.0000 2 0.0000 0.0960 0.0000 - 3 0.0000 0.0000 0.0551 - - average: 10.4020222577246 + I 6.363756214490210E-002 - + 3 0.0000 -0.0000 0.0551 + + average: 10.4019980667421 + I 6.363734962273324E-002 + Magnetic Dipole Response Matrix (nonzero elements): Optical rotation tensor Beta 1 2 3 - 1 0.0000 0.4718 0.0000 + 1 0.0000 0.4718 -0.0000 2 0.7833 0.0000 0.0000 - 3 0.0000 0.0000 0.0000 - + 3 0.0000 0.0000 -0.0000 + Imaginary part: 1 2 3 - 1 0.0000 -0.0405 0.0000 - 2 -0.0849 0.0000 0.0000 - 3 0.0000 0.0000 0.0000 - average: 2.495460641966848E-008 + I -2.228325521697827E-008 - + 1 -0.0000 -0.0405 0.0000 + 2 -0.0849 0.0000 -0.0000 + 3 -0.0000 0.0000 0.0000 + average: 1.551189035578527E-009 + I -4.852513379352554E-008 + Exiting AOResponse driver routine - ramanpolfile=./h2o_raman_1.ramanpol_0001-2 + ramanpolfile= + ./h2o_raman_1.ramanpol_0001-2 + + + ramanpol_read: failed to open ./h2o_raman_1.ramanpol_0001-2 NWChem Property Module ---------------------- - - + + TDDFT h2o BP86/aug-cc-pVDZ - - + + NWChem DFT Module ----------------- - - + + TDDFT h2o BP86/aug-cc-pVDZ - - + + Summary of "ao basis" -> "ao basis" (spherical) @@ -3186,7 +3445,7 @@ File ./h2o_raman_1.aoresp_fiao_f1 does not exist, proceed to generate (z1,Az1) Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -3205,13 +3464,13 @@ File ./h2o_raman_1.aoresp_fiao_f1 does not exist, proceed to generate (z1,Az1) Convergence on energy requested: 1.00D-08 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Becke 1988 Exchange Functional 1.000 Perdew 1981 Correlation Functional 1.000 local Perdew 1986 Correlation Functional 1.000 non-local - + Grid Information ---------------- Grid used for XC integration: fine @@ -3219,12 +3478,12 @@ File ./h2o_raman_1.aoresp_fiao_f1 does not exist, proceed to generate (z1,Az1) Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - O 0.60 70 10.0 590 - H 0.35 60 12.0 590 + O 0.60 70 12.0 590 + H 0.35 60 15.0 590 Grid pruning is: on Number of quadrature shells: 190 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -3239,7 +3498,7 @@ File ./h2o_raman_1.aoresp_fiao_f1 does not exist, proceed to generate (z1,Az1) dE on: start N/A start dE off: 2 iters N/A 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-11 @@ -3253,216 +3512,228 @@ File ./h2o_raman_1.aoresp_fiao_f1 does not exist, proceed to generate (z1,Az1) TDDFT h2o BP86/aug-cc-pVDZ - Time after variat. SCF: 60.7 - Time prior to 1st pass: 60.7 + Time after variat. SCF: 12.7 + Time prior to 1st pass: 12.7 - Grid_pts file = ./h2o_raman_1.gridpts.0 + Grid_pts file = ./h2o_raman_1.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 12 Max. recs in file = 90676 + Max. records in memory = 3 Max. recs in file = 412278370 + Grid integrated density: 10.000000167517 + Requested integration accuracy: 0.10E-13 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.96 12957516 + Heap Space remaining (MW): 13.07 13068118 Stack Space remaining (MW): 13.11 13106684 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4449365552 -8.55D+01 3.34D-04 1.30D-04 61.0 - d= 0,ls=0.0,diis 2 -76.4449540713 -1.75D-05 3.71D-05 4.07D-06 61.3 - d= 0,ls=0.0,diis 3 -76.4449539156 1.56D-07 2.51D-05 4.46D-06 61.6 - d= 0,ls=0.0,diis 4 -76.4449543211 -4.05D-07 8.19D-06 7.11D-07 61.9 - d= 0,ls=0.0,diis 5 -76.4449543885 -6.74D-08 3.10D-07 7.32D-10 62.2 - d= 0,ls=0.0,diis 6 -76.4449543886 -7.29D-11 1.43D-08 2.26D-13 62.5 + d= 0,ls=0.0,diis 1 -76.4449366658 -8.55D+01 3.34D-04 1.30D-04 12.8 + Grid integrated density: 10.000000167451 + Requested integration accuracy: 0.10E-13 + d= 0,ls=0.0,diis 2 -76.4449540443 -1.74D-05 3.72D-05 4.07D-06 12.9 + Grid integrated density: 10.000000167120 + Requested integration accuracy: 0.10E-13 + d= 0,ls=0.0,diis 3 -76.4449541369 -9.27D-08 2.52D-05 4.48D-06 12.9 + Grid integrated density: 10.000000167295 + Requested integration accuracy: 0.10E-13 + d= 0,ls=0.0,diis 4 -76.4449544751 -3.38D-07 8.20D-06 7.12D-07 12.9 + Grid integrated density: 10.000000167276 + Requested integration accuracy: 0.10E-13 + d= 0,ls=0.0,diis 5 -76.4449545426 -6.75D-08 3.10D-07 7.31D-10 12.9 + Grid integrated density: 10.000000167276 + Requested integration accuracy: 0.10E-13 + d= 0,ls=0.0,diis 6 -76.4449545427 -7.28D-11 1.43D-08 2.26D-13 12.9 - Total DFT energy = -76.444954388568 - One electron energy = -122.620010243699 - Coulomb energy = 46.445127637411 - Exchange-Corr. energy = -9.303151142813 - Nuclear repulsion energy = 9.033079360533 + Total DFT energy = -76.444954542673 + One electron energy = -122.619981806673 + Coulomb energy = 46.445113716274 + Exchange-Corr. energy = -9.303149716919 + Nuclear repulsion energy = 9.033063264645 - Numeric. integr. density = 10.000000135841 - - Total iterative time = 1.7s + Numeric. integr. density = 10.000000167276 + Total iterative time = 0.2s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-1.880521D+01 - MO Center= 9.2D-12, -4.4D-19, 1.2D-01, r^2= 1.5D-02 + MO Center= 1.8D-11, -5.3D-19, 1.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 1.004923 1 O s - - Vector 2 Occ=2.000000D+00 E=-9.325549D-01 - MO Center= 1.0D-11, -3.9D-17, -8.2D-02, r^2= 5.0D-01 + + Vector 2 Occ=2.000000D+00 E=-9.325542D-01 + MO Center= 9.3D-11, 1.5D-16, -8.2D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.448902 1 O s 3 0.359676 1 O s - 24 0.212109 2 H s 33 0.212109 3 H s - - Vector 3 Occ=2.000000D+00 E=-4.819037D-01 - MO Center= 4.7D-12, 1.4D-17, -9.6D-02, r^2= 7.9D-01 + 2 0.448902 1 O s 3 0.359677 1 O s + 24 0.212108 2 H s 33 0.212108 3 H s + + Vector 3 Occ=2.000000D+00 E=-4.819031D-01 + MO Center= -1.1D-10, -6.3D-17, -9.6D-02, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.516582 1 O px 24 0.360465 2 H s - 33 -0.360465 3 H s 8 0.151295 1 O px - - Vector 4 Occ=2.000000D+00 E=-3.481665D-01 - MO Center= 8.6D-12, 5.4D-17, 1.8D-01, r^2= 7.6D-01 + 5 0.516581 1 O px 24 0.360464 2 H s + 33 -0.360464 3 H s 8 0.151296 1 O px + + Vector 4 Occ=2.000000D+00 E=-3.481663D-01 + MO Center= -2.0D-12, -1.9D-17, 1.8D-01, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.547871 1 O pz 3 0.337195 1 O s + 7 0.547871 1 O pz 3 0.337194 1 O s 10 0.288845 1 O pz 24 -0.211389 2 H s 33 -0.211389 3 H s 2 0.171563 1 O s - - Vector 5 Occ=2.000000D+00 E=-2.685056D-01 - MO Center= 9.0D-12, 4.5D-16, 7.6D-02, r^2= 7.3D-01 + + Vector 5 Occ=2.000000D+00 E=-2.685055D-01 + MO Center= 2.2D-11, -6.7D-16, 7.6D-02, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.632621 1 O py 9 0.415932 1 O py - - Vector 6 Occ=0.000000D+00 E=-3.196831D-02 - MO Center= 3.4D-11, -1.1D-15, -7.4D-01, r^2= 6.8D+00 + 6 0.632621 1 O py 9 0.415933 1 O py + + Vector 6 Occ=0.000000D+00 E=-3.196883D-02 + MO Center= -7.0D-10, -5.8D-15, -7.4D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.533314 1 O s 26 -0.512117 2 H s - 35 -0.512117 3 H s 25 -0.344606 2 H s - 34 -0.344606 3 H s 3 0.307824 1 O s - 7 -0.178081 1 O pz 10 -0.164153 1 O pz - - Vector 7 Occ=0.000000D+00 E= 1.848077D-02 - MO Center= 4.0D-11, 2.0D-18, -7.7D-01, r^2= 1.2D+01 + 4 0.533342 1 O s 26 -0.512122 2 H s + 35 -0.512122 3 H s 25 -0.344617 2 H s + 34 -0.344617 3 H s 3 0.307827 1 O s + 7 -0.178081 1 O pz 10 -0.164155 1 O pz + + Vector 7 Occ=0.000000D+00 E= 1.847878D-02 + MO Center= 1.5D-09, 1.1D-15, -7.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 2.389627 2 H s 35 -2.389627 3 H s - 11 -0.548596 1 O px 25 0.501602 2 H s - 34 -0.501602 3 H s 5 -0.190060 1 O px - 8 -0.185272 1 O px - - Vector 8 Occ=0.000000D+00 E= 8.974323D-02 - MO Center= 9.4D-11, -5.4D-15, -8.7D-02, r^2= 1.1D+01 + 26 2.389679 2 H s 35 -2.389679 3 H s + 11 -0.548647 1 O px 25 0.501646 2 H s + 34 -0.501646 3 H s 5 -0.190056 1 O px + 8 -0.185279 1 O px + + Vector 8 Occ=0.000000D+00 E= 8.974200D-02 + MO Center= -4.5D-09, -2.2D-15, -8.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 3.284909 1 O s 13 -1.076199 1 O pz - 26 -0.927231 2 H s 35 -0.927231 3 H s - 25 -0.899665 2 H s 34 -0.899665 3 H s - 30 0.328244 2 H px 39 -0.328244 3 H px - 7 0.265075 1 O pz 32 -0.263313 2 H pz - - Vector 9 Occ=0.000000D+00 E= 1.177924D-01 - MO Center= 7.5D-12, 1.0D-14, 2.5D-01, r^2= 5.9D+00 + 4 3.284939 1 O s 13 -1.076186 1 O pz + 26 -0.927237 2 H s 35 -0.927237 3 H s + 25 -0.899670 2 H s 34 -0.899670 3 H s + 30 0.328250 2 H px 39 -0.328250 3 H px + 7 0.265074 1 O pz 32 -0.263319 2 H pz + + Vector 9 Occ=0.000000D+00 E= 1.177925D-01 + MO Center= -6.0D-11, 1.1D-14, 2.5D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.260775 1 O py 9 -0.271541 1 O py + 12 1.260774 1 O py 9 -0.271541 1 O py 6 -0.259148 1 O py - - Vector 10 Occ=0.000000D+00 E= 1.239918D-01 - MO Center= -7.9D-10, -4.0D-15, 9.6D-02, r^2= 6.8D+00 + + Vector 10 Occ=0.000000D+00 E= 1.239916D-01 + MO Center= 6.4D-10, -2.0D-15, 9.6D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.266891 1 O pz 25 0.654335 2 H s - 34 0.654335 3 H s 26 -0.344536 2 H s - 35 -0.344536 3 H s 3 -0.329562 1 O s - 30 0.181279 2 H px 39 -0.181279 3 H px - 32 -0.168975 2 H pz 41 -0.168975 3 H pz - - Vector 11 Occ=0.000000D+00 E= 1.270587D-01 - MO Center= 6.2D-10, -2.8D-18, -7.2D-01, r^2= 7.3D+00 + 13 1.266906 1 O pz 25 0.654346 2 H s + 34 0.654346 3 H s 26 -0.344522 2 H s + 35 -0.344522 3 H s 3 -0.329563 1 O s + 30 0.181274 2 H px 39 -0.181274 3 H px + 32 -0.168970 2 H pz 41 -0.168970 3 H pz + + Vector 11 Occ=0.000000D+00 E= 1.270567D-01 + MO Center= 3.6D-09, 3.0D-16, -7.2D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 2.117041 2 H s 35 -2.117041 3 H s - 11 -0.794105 1 O px 32 0.470127 2 H pz - 41 -0.470127 3 H pz 30 -0.407359 2 H px - 39 -0.407359 3 H px 5 0.372924 1 O px - 24 -0.176965 2 H s 33 0.176965 3 H s - - Vector 12 Occ=0.000000D+00 E= 1.746602D-01 - MO Center= 3.1D-10, -1.9D-16, 5.5D-01, r^2= 7.8D+00 + 26 2.117068 2 H s 35 -2.117068 3 H s + 11 -0.794182 1 O px 32 0.470136 2 H pz + 41 -0.470136 3 H pz 30 -0.407369 2 H px + 39 -0.407369 3 H px 5 0.372928 1 O px + 24 -0.176961 2 H s 33 0.176961 3 H s + + Vector 12 Occ=0.000000D+00 E= 1.746587D-01 + MO Center= -1.6D-09, 3.0D-15, 5.5D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 2.792338 1 O px 25 -2.224659 2 H s - 34 2.224659 3 H s 26 -2.114801 2 H s - 35 2.114801 3 H s 8 0.277483 1 O px - 30 0.239040 2 H px 39 0.239040 3 H px - 24 -0.172320 2 H s 33 0.172320 3 H s - - Vector 13 Occ=0.000000D+00 E= 2.143854D-01 - MO Center= -2.5D-11, -6.3D-17, -1.4D-01, r^2= 4.8D+00 + 11 2.792323 1 O px 25 -2.224669 2 H s + 34 2.224669 3 H s 26 -2.114722 2 H s + 35 2.114722 3 H s 8 0.277491 1 O px + 30 0.239035 2 H px 39 0.239035 3 H px + 24 -0.172325 2 H s 33 0.172325 3 H s + + Vector 13 Occ=0.000000D+00 E= 2.143850D-01 + MO Center= -2.1D-09, -9.4D-16, -1.4D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 4.676383 1 O s 25 -2.211475 2 H s - 34 -2.211475 3 H s 13 -0.623142 1 O pz - 32 -0.484109 2 H pz 41 -0.484109 3 H pz - 26 -0.416198 2 H s 35 -0.416198 3 H s - 30 -0.253214 2 H px 39 0.253214 3 H px - - Vector 14 Occ=0.000000D+00 E= 2.673553D-01 - MO Center= -5.9D-12, 1.3D-15, -5.0D-01, r^2= 3.8D+00 + 4 4.676393 1 O s 25 -2.211481 2 H s + 34 -2.211481 3 H s 13 -0.623147 1 O pz + 32 -0.484108 2 H pz 41 -0.484108 3 H pz + 26 -0.416196 2 H s 35 -0.416196 3 H s + 30 -0.253210 2 H px 39 0.253210 3 H px + + Vector 14 Occ=0.000000D+00 E= 2.673551D-01 + MO Center= -6.0D-10, -1.4D-15, -5.0D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.072166 2 H py 40 -1.072166 3 H py - - Vector 15 Occ=0.000000D+00 E= 2.731908D-01 - MO Center= -2.9D-10, -2.0D-15, -1.1D-02, r^2= 5.2D+00 + 31 1.072165 2 H py 40 -1.072165 3 H py + + Vector 15 Occ=0.000000D+00 E= 2.731904D-01 + MO Center= 3.2D-09, -1.3D-16, -1.1D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 4.546336 1 O s 25 -2.269588 2 H s - 34 -2.269588 3 H s 13 -1.953849 1 O pz - 10 -0.640153 1 O pz 32 0.591962 2 H pz - 41 0.591962 3 H pz 30 0.425863 2 H px - 39 -0.425863 3 H px 26 -0.379116 2 H s - - Vector 16 Occ=0.000000D+00 E= 3.026247D-01 - MO Center= 1.6D-11, 4.8D-15, -3.0D-01, r^2= 4.4D+00 + 4 4.546320 1 O s 25 -2.269583 2 H s + 34 -2.269583 3 H s 13 -1.953847 1 O pz + 10 -0.640152 1 O pz 32 0.591961 2 H pz + 41 0.591961 3 H pz 30 0.425866 2 H px + 39 -0.425866 3 H px 26 -0.379113 2 H s + + Vector 16 Occ=0.000000D+00 E= 3.026245D-01 + MO Center= 5.6D-10, 2.4D-16, -3.0D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.269428 1 O py 31 -1.142507 2 H py - 40 -1.142507 3 H py 9 0.531418 1 O py + 40 -1.142507 3 H py 9 0.531416 1 O py 6 0.171957 1 O py - - Vector 17 Occ=0.000000D+00 E= 4.320012D-01 - MO Center= 2.6D-10, -8.1D-18, -3.9D-01, r^2= 5.4D+00 + + Vector 17 Occ=0.000000D+00 E= 4.320004D-01 + MO Center= -4.5D-09, -1.6D-15, -3.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 2.371597 1 O px 30 -1.689445 2 H px - 39 -1.689445 3 H px 32 -1.299980 2 H pz - 41 1.299980 3 H pz 26 -1.113986 2 H s - 35 1.113986 3 H s 8 0.324696 1 O px - 5 0.159196 1 O px - - Vector 18 Occ=0.000000D+00 E= 4.769230D-01 - MO Center= 1.0D-09, -4.4D-16, -6.8D-01, r^2= 5.1D+00 + 11 2.371597 1 O px 30 -1.689415 2 H px + 39 -1.689415 3 H px 32 -1.299988 2 H pz + 41 1.299988 3 H pz 26 -1.113976 2 H s + 35 1.113976 3 H s 8 0.324705 1 O px + 5 0.159199 1 O px + + Vector 18 Occ=0.000000D+00 E= 4.769221D-01 + MO Center= 1.0D-08, 2.7D-17, -6.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 4.965149 1 O s 25 -2.622159 2 H s - 34 -2.622159 3 H s 3 2.329602 1 O s - 30 1.272161 2 H px 39 -1.272161 3 H px - 32 -1.146707 2 H pz 41 -1.146707 3 H pz - 26 -0.590306 2 H s 35 -0.590306 3 H s - - Vector 19 Occ=0.000000D+00 E= 4.995068D-01 - MO Center= -1.3D-09, -6.0D-16, -5.6D-01, r^2= 4.9D+00 + 4 4.965118 1 O s 25 -2.622142 2 H s + 34 -2.622142 3 H s 3 2.329596 1 O s + 30 1.272159 2 H px 39 -1.272159 3 H px + 32 -1.146706 2 H pz 41 -1.146706 3 H pz + 26 -0.590303 2 H s 35 -0.590303 3 H s + + Vector 19 Occ=0.000000D+00 E= 4.995056D-01 + MO Center= -6.7D-09, -2.5D-15, -5.6D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 5.880440 2 H s 34 -5.880440 3 H s - 30 -2.963833 2 H px 39 -2.963833 3 H px - 11 -1.328686 1 O px 32 1.304222 2 H pz - 41 -1.304222 3 H pz 26 1.241375 2 H s - 35 -1.241375 3 H s 8 -1.157665 1 O px - - Vector 20 Occ=0.000000D+00 E= 5.913231D-01 - MO Center= 1.7D-10, -3.5D-16, -4.5D-02, r^2= 4.0D+00 + 25 5.880385 2 H s 34 -5.880385 3 H s + 30 -2.963830 2 H px 39 -2.963830 3 H px + 11 -1.328650 1 O px 32 1.304207 2 H pz + 41 -1.304207 3 H pz 26 1.241349 2 H s + 35 -1.241349 3 H s 8 -1.157660 1 O px + + Vector 20 Occ=0.000000D+00 E= 5.913229D-01 + MO Center= -5.5D-10, -4.2D-16, -4.5D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 6.210331 2 H s 34 -6.210331 3 H s - 11 -2.264727 1 O px 30 -1.784090 2 H px - 39 -1.784090 3 H px 8 -0.992148 1 O px - 26 0.790671 2 H s 35 -0.790671 3 H s - 22 -0.615677 1 O d 1 32 0.604228 2 H pz - + 25 6.210327 2 H s 34 -6.210327 3 H s + 11 -2.264721 1 O px 30 -1.784096 2 H px + 39 -1.784096 3 H px 8 -0.992152 1 O px + 26 0.790662 2 H s 35 -0.790662 3 H s + 22 -0.615677 1 O d 1 32 0.604230 2 H pz + center of mass -------------- @@ -3470,28 +3741,29 @@ TDDFT h2o BP86/aug-cc-pVDZ moments of inertia (a.u.) ------------------ - 2.333314801970 0.000000000000 -0.000000000009 - 0.000000000000 6.543554803548 0.000000000000 - -0.000000000009 0.000000000000 4.210240001578 - + 2.333322944768 0.000000000000 -0.000000000661 + 0.000000000000 6.543578133250 0.000000000000 + -0.000000000661 0.000000000000 4.210255188482 + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 -0.715506 -0.376765 -0.376765 0.038024 - - 2 2 0 0 -3.426866 -3.802208 -3.802208 4.177551 + 1 0 0 1 -0.715506 -0.376764 -0.376764 0.038022 + + 2 2 0 0 -3.426864 -3.802215 -3.802215 4.177566 2 1 1 0 0.000000 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -5.853100 -2.926550 -2.926550 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -4.851042 -3.468375 -3.468375 2.085709 - + 2 1 0 1 0.000000 -0.000000 -0.000000 0.000000 + 2 0 2 0 -5.853102 -2.926551 -2.926551 0.000000 + 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 0 2 -4.851042 -3.468379 -3.468379 2.085716 + + *** CALLING NEW AORESP DRIVER FOR CLOSED AND OPEN SHELLS *** Entering AOResponse driver routine @@ -3504,18 +3776,21 @@ TDDFT h2o BP86/aug-cc-pVDZ Response module for NWChem and dynamic CPKS solver developed by J. Autschbach and coworkers, SUNY Buffalo The methodology used in this program is described in + ChemPhysChem 12 (2011), 3224-3235 (main reference) J. Chem. Phys. 123 (2005), 114103 J. Chem. Phys. 122 (2005), 224115 J. Chem. Phys. 122 (2005), 074105 Comp. Lett. 3 (2007), 131-150 (contact JA for a copy) Please cite this work in publications based on results obtained with this code. Thank you! + For extension of response module to open shell calculations please acknowledge: F. Aquino, Northwestern University, Schatz Rsrch Group The update to the methodology is described in J. Phys. Chem. A 118 (2014) 517-525 - ++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + ----------------------------------------------- Solving response equations for perturbing field @@ -3525,19 +3800,18 @@ TDDFT h2o BP86/aug-cc-pVDZ frequency in a.u.: 0.8855900E-01 Perturbing field: electric Using Dipole Length Gauge - + Applying DAMPING constant of 0.007000 a.u. - -(lstatic,omega,ncomp)=(F, 0.08855900, 2) + Setting up CPKS with frequency omega = 0.08855900 a.u. and a damping of 0.00700000 a.u. - + NWChem Dynamic CPHF Module -------------------------- - - + + scftype = RHF nclosed = 5 nopen = 0 @@ -3546,7 +3820,9 @@ TDDFT h2o BP86/aug-cc-pVDZ tolerance = 1.0D-04 max. iter = 50 - SCF residual: 6.228403520754970E-008 + Grid integrated density: 10.000000167276 + Requested integration accuracy: 0.10E-13 + SCF residual: 6.225317584105433E-008 Iterative solution of linear equations @@ -3554,26 +3830,27 @@ Iterative solution of linear equations No. of equations 3 Maximum subspace 33 Convergence 1.0D-04 - Start time 82.7 + Start time 36.5 iter nsub residual time ---- ------ -------- --------- dft_CPHF2_read: failed to open./h2o_raman_1.aoresp_fiao_f1 File ./h2o_raman_1.aoresp_fiao_f1 does not exist, proceed to generate (z1,Az1) - 1 3 6.96D+01 85.5 - 2 6 6.06D+01 90.1 - 3 9 8.63D+00 94.7 - 4 12 1.18D+00 99.3 - 5 15 7.37D-02 103.9 - 6 18 3.99D-03 108.5 - 7 21 1.93D-04 113.1 - 8 24 1.07D-05 117.7 + 1 3 6.96D+01 36.7 + 2 6 6.06D+01 36.9 + 3 9 8.63D+00 37.1 + 4 12 1.18D+00 37.3 + 5 15 7.37D-02 37.5 + 6 18 3.99D-03 37.7 + 7 21 1.93D-04 37.9 + 8 24 1.07D-05 38.1 + Electric Dipole Response Matrix (nonzero elements): 1 2 3 - 1 10.8974 0.0000 0.0000 - 2 0.0000 10.0798 0.0000 + 1 10.8974 -0.0000 0.0000 + 2 -0.0000 10.0798 -0.0000 3 0.0000 0.0000 10.2389 DFT Linear Response polarizability / au @@ -3581,66 +3858,74 @@ File ./h2o_raman_1.aoresp_fiao_f1 does not exist, proceed to generate (z1,Az1) Wavelength = 514.4971488 / nm X Y Z ----------------------------------------------- - X 10.8973970 0.0000002 0.0000000 - Y 0.0000000 10.0798070 0.0000000 - Z 0.0000000 0.0000000 10.2388745 + X 10.8974331 -0.0000000 0.0000000 + Y -0.0000000 10.0798154 -0.0000000 + Z 0.0000000 0.0000000 10.2389009 ----------------------------------------------- - Eigenvalues = 10.8973970 10.0798070 10.2388745 - Isotropic = 10.4053595 - Anisotropic = 0.7508022 + Eigenvalues = 10.8974331 10.0798154 10.2389009 + Isotropic = 10.4053831 + Anisotropic = 0.6130447 ----------------------------------------------- - + Imaginary part: 1 2 3 - 1 0.0397 0.0000 0.0000 - 2 0.0000 0.0961 0.0000 - 3 0.0000 0.0000 0.0548 - - average: 10.4053594813200 + I 6.352800209228068E-002 - + 1 0.0397 -0.0000 0.0000 + 2 -0.0000 0.0961 0.0000 + 3 -0.0000 -0.0000 0.0548 + + average: 10.4053831284749 + I 6.352833146616603E-002 + Magnetic Dipole Response Matrix (nonzero elements): Optical rotation tensor Beta 1 2 3 1 0.0000 0.4573 0.0000 - 2 0.7937 0.0000 0.0000 - 3 0.0000 0.0000 0.0000 - + 2 0.7937 0.0000 -0.0000 + 3 0.0000 -0.0000 -0.0000 + Imaginary part: 1 2 3 - 1 0.0000 -0.0393 0.0000 - 2 -0.0858 0.0000 0.0000 - 3 0.0000 0.0000 0.0000 - average: -1.025787224335666E-007 + I 2.414450985023451E-008 - + 1 -0.0000 -0.0393 -0.0000 + 2 -0.0858 -0.0000 0.0000 + 3 -0.0000 -0.0000 0.0000 + average: 2.340792586672193E-008 + I -3.249985130767407E-008 + Exiting AOResponse driver routine - Stepsize : 1.040452407590390E-002 + Stepsize : 1.040477755685512E-002 - 1584.29 REAL 1.677255 - 1584.29 IMAGINARY 0.000273 - 1584.29 TOTAL 1.677528 + 1582.10 REAL 1.677275 + 1582.10 IMAGINARY 0.000272 + 1582.10 TOTAL 1.677547 - Writing mini:./h2o_raman_1.raman_0007-0009_nblock + Writing mini: + ./h2o_raman_1.raman_0007-0009_nblock + + + Writing modecounter= 1 (ii,rminfo(ii,1))=( 8, 0.00000000) - ramanpolfile=./h2o_raman_1.ramanpol_0002-1 + ramanpolfile= + ./h2o_raman_1.ramanpol_0002-1 + + + ramanpol_read: failed to open ./h2o_raman_1.ramanpol_0002-1 NWChem Property Module ---------------------- - - + + TDDFT h2o BP86/aug-cc-pVDZ - - + + NWChem DFT Module ----------------- - - + + TDDFT h2o BP86/aug-cc-pVDZ - - + + Summary of "ao basis" -> "ao basis" (spherical) @@ -3652,7 +3937,7 @@ Writing modecounter= 1 Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -3671,13 +3956,13 @@ Writing modecounter= 1 Convergence on energy requested: 1.00D-08 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Becke 1988 Exchange Functional 1.000 Perdew 1981 Correlation Functional 1.000 local Perdew 1986 Correlation Functional 1.000 non-local - + Grid Information ---------------- Grid used for XC integration: fine @@ -3685,12 +3970,12 @@ Writing modecounter= 1 Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - O 0.60 70 10.0 590 - H 0.35 60 12.0 590 + O 0.60 70 12.0 590 + H 0.35 60 15.0 590 Grid pruning is: on Number of quadrature shells: 190 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -3705,7 +3990,7 @@ Writing modecounter= 1 dE on: start N/A start dE off: 2 iters N/A 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-11 @@ -3719,216 +4004,225 @@ Writing modecounter= 1 TDDFT h2o BP86/aug-cc-pVDZ - Time after variat. SCF: 90.7 - Time prior to 1st pass: 90.7 + Time after variat. SCF: 14.5 + Time prior to 1st pass: 14.5 - Grid_pts file = ./h2o_raman_1.gridpts.0 + Grid_pts file = ./h2o_raman_1.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 12 Max. recs in file = 90676 + Max. records in memory = 3 Max. recs in file = 412278188 + Grid integrated density: 10.000000207555 + Requested integration accuracy: 0.10E-13 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.96 12957516 + Heap Space remaining (MW): 13.07 13068118 Stack Space remaining (MW): 13.11 13106684 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4449229204 -8.54D+01 2.81D-04 9.65D-05 91.0 - d= 0,ls=0.0,diis 2 -76.4449332844 -1.04D-05 5.67D-05 5.84D-06 91.3 - d= 0,ls=0.0,diis 3 -76.4449325073 7.77D-07 3.56D-05 1.45D-05 91.6 - d= 0,ls=0.0,diis 4 -76.4449338022 -1.29D-06 2.48D-06 3.79D-08 91.9 - d= 0,ls=0.0,diis 5 -76.4449338375 -3.53D-08 3.45D-07 1.10D-09 92.2 - d= 0,ls=0.0,diis 6 -76.4449338376 -1.13D-10 2.08D-08 7.65D-13 92.4 + d= 0,ls=0.0,diis 1 -76.4449228066 -8.54D+01 2.81D-04 9.65D-05 14.6 + Grid integrated density: 10.000000207818 + Requested integration accuracy: 0.10E-13 + d= 0,ls=0.0,diis 2 -76.4449331782 -1.04D-05 5.67D-05 5.83D-06 14.6 + Grid integrated density: 10.000000207491 + Requested integration accuracy: 0.10E-13 + d= 0,ls=0.0,diis 3 -76.4449324102 7.68D-07 3.56D-05 1.45D-05 14.6 + Grid integrated density: 10.000000207648 + Requested integration accuracy: 0.10E-13 + d= 0,ls=0.0,diis 4 -76.4449337266 -1.32D-06 2.47D-06 3.78D-08 14.6 + Grid integrated density: 10.000000207659 + Requested integration accuracy: 0.10E-13 + d= 0,ls=0.0,diis 5 -76.4449337304 -3.87D-09 3.45D-07 1.10D-09 14.6 - Total DFT energy = -76.444933837575 - One electron energy = -122.561092238256 - Coulomb energy = 46.416648157893 - Exchange-Corr. energy = -9.299836746950 - Nuclear repulsion energy = 8.999346989739 + Total DFT energy = -76.444933730447 + One electron energy = -122.561109492184 + Coulomb energy = 46.416666676020 + Exchange-Corr. energy = -9.299838527509 + Nuclear repulsion energy = 8.999347613227 - Numeric. integr. density = 10.000000129112 - - Total iterative time = 1.7s + Numeric. integr. density = 10.000000207659 + Total iterative time = 0.2s + DFT Final Molecular Orbital Analysis ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.880556D+01 - MO Center= 1.9D-11, -1.6D-20, 1.2D-01, r^2= 1.5D-02 + + Vector 1 Occ=2.000000D+00 E=-1.880555D+01 + MO Center= -6.0D-11, 2.8D-19, 1.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 1.004918 1 O s - - Vector 2 Occ=2.000000D+00 E=-9.308222D-01 - MO Center= 9.6D-11, 8.7D-17, -8.0D-02, r^2= 5.0D-01 + + Vector 2 Occ=2.000000D+00 E=-9.308219D-01 + MO Center= -5.8D-10, -7.0D-16, -8.0D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.449363 1 O s 3 0.362951 1 O s 24 0.210125 2 H s 33 0.210125 3 H s - - Vector 3 Occ=2.000000D+00 E=-4.815393D-01 - MO Center= -1.1D-10, 4.7D-17, -9.6D-02, r^2= 7.9D-01 + + Vector 3 Occ=2.000000D+00 E=-4.815395D-01 + MO Center= 7.9D-10, 1.3D-16, -9.6D-02, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.515926 1 O px 24 0.359974 2 H s - 33 -0.359974 3 H s 8 0.151802 1 O px - - Vector 4 Occ=2.000000D+00 E=-3.471162D-01 - MO Center= -2.9D-12, -1.0D-16, 1.8D-01, r^2= 7.6D-01 + 33 -0.359974 3 H s 8 0.151801 1 O px + + Vector 4 Occ=2.000000D+00 E=-3.471156D-01 + MO Center= 8.6D-11, 2.5D-16, 1.8D-01, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.548191 1 O pz 3 0.334982 1 O s - 10 0.290292 1 O pz 24 -0.210926 2 H s - 33 -0.210926 3 H s 2 0.170603 1 O s - - Vector 5 Occ=2.000000D+00 E=-2.681533D-01 - MO Center= 2.3D-11, 2.5D-16, 7.6D-02, r^2= 7.3D-01 + 10 0.290293 1 O pz 24 -0.210925 2 H s + 33 -0.210925 3 H s 2 0.170603 1 O s + + Vector 5 Occ=2.000000D+00 E=-2.681532D-01 + MO Center= -8.6D-11, -1.1D-16, 7.6D-02, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.632649 1 O py 9 0.416124 1 O py - - Vector 6 Occ=0.000000D+00 E=-3.236188D-02 - MO Center= -8.1D-10, -3.4D-16, -7.3D-01, r^2= 6.7D+00 + + Vector 6 Occ=0.000000D+00 E=-3.236198D-02 + MO Center= 5.0D-09, 3.3D-16, -7.3D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.529946 1 O s 26 -0.509438 2 H s - 35 -0.509438 3 H s 25 -0.345805 2 H s - 34 -0.345805 3 H s 3 0.308922 1 O s - 7 -0.179766 1 O pz 10 -0.165491 1 O pz - - Vector 7 Occ=0.000000D+00 E= 1.817822D-02 - MO Center= 1.4D-09, -3.4D-16, -7.7D-01, r^2= 1.2D+01 + 4 0.529977 1 O s 26 -0.509444 2 H s + 35 -0.509444 3 H s 25 -0.345816 2 H s + 34 -0.345816 3 H s 3 0.308925 1 O s + 7 -0.179765 1 O pz 10 -0.165492 1 O pz + + Vector 7 Occ=0.000000D+00 E= 1.817646D-02 + MO Center= -1.1D-08, -3.7D-16, -7.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 2.366926 2 H s 35 -2.366926 3 H s - 11 -0.547278 1 O px 25 0.499054 2 H s - 34 -0.499054 3 H s 5 -0.192217 1 O px - 8 -0.186447 1 O px - - Vector 8 Occ=0.000000D+00 E= 8.939021D-02 - MO Center= -4.8D-09, 4.4D-15, -9.8D-02, r^2= 1.1D+01 + 26 2.366984 2 H s 35 -2.366984 3 H s + 11 -0.547330 1 O px 25 0.499098 2 H s + 34 -0.499098 3 H s 5 -0.192211 1 O px + 8 -0.186453 1 O px + + Vector 8 Occ=0.000000D+00 E= 8.938941D-02 + MO Center= 3.4D-08, 9.6D-15, -9.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 3.261121 1 O s 13 -1.057547 1 O pz - 26 -0.929931 2 H s 35 -0.929931 3 H s - 25 -0.881018 2 H s 34 -0.881018 3 H s - 30 0.332266 2 H px 39 -0.332266 3 H px - 7 0.265225 1 O pz 32 -0.261362 2 H pz - - Vector 9 Occ=0.000000D+00 E= 1.178041D-01 - MO Center= -6.2D-11, -1.3D-14, 2.5D-01, r^2= 5.9D+00 + 4 3.261159 1 O s 13 -1.057543 1 O pz + 26 -0.929935 2 H s 35 -0.929935 3 H s + 25 -0.881030 2 H s 34 -0.881030 3 H s + 30 0.332271 2 H px 39 -0.332271 3 H px + 7 0.265224 1 O pz 32 -0.261365 2 H pz + + Vector 9 Occ=0.000000D+00 E= 1.178042D-01 + MO Center= 5.0D-10, -4.1D-15, 2.5D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.259957 1 O py 9 -0.272481 1 O py + 12 1.259958 1 O py 9 -0.272481 1 O py 6 -0.259362 1 O py - - Vector 10 Occ=0.000000D+00 E= 1.235419D-01 - MO Center= 1.4D-09, 4.7D-15, 9.9D-02, r^2= 6.7D+00 + + Vector 10 Occ=0.000000D+00 E= 1.235418D-01 + MO Center= -8.8D-09, -1.1D-15, 9.9D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.282629 1 O pz 25 0.679860 2 H s - 34 0.679860 3 H s 3 -0.334282 1 O s - 26 -0.331522 2 H s 35 -0.331522 3 H s - 30 0.175148 2 H px 39 -0.175148 3 H px - 32 -0.160995 2 H pz 41 -0.160995 3 H pz - - Vector 11 Occ=0.000000D+00 E= 1.259995D-01 - MO Center= 3.2D-09, 4.0D-16, -7.2D-01, r^2= 7.4D+00 + 13 1.282637 1 O pz 25 0.679861 2 H s + 34 0.679861 3 H s 3 -0.334281 1 O s + 26 -0.331513 2 H s 35 -0.331513 3 H s + 30 0.175145 2 H px 39 -0.175145 3 H px + 32 -0.160994 2 H pz 41 -0.160994 3 H pz + + Vector 11 Occ=0.000000D+00 E= 1.259984D-01 + MO Center= -2.3D-08, 6.0D-16, -7.2D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 2.106385 2 H s 35 -2.106385 3 H s - 11 -0.786107 1 O px 32 0.465572 2 H pz - 41 -0.465572 3 H pz 30 -0.403446 2 H px - 39 -0.403446 3 H px 5 0.373183 1 O px - 24 -0.178352 2 H s 33 0.178352 3 H s - - Vector 12 Occ=0.000000D+00 E= 1.746360D-01 - MO Center= -1.8D-09, 7.8D-16, 5.5D-01, r^2= 7.9D+00 + 26 2.106422 2 H s 35 -2.106422 3 H s + 11 -0.786204 1 O px 32 0.465584 2 H pz + 41 -0.465584 3 H pz 30 -0.403460 2 H px + 39 -0.403460 3 H px 5 0.373187 1 O px + 24 -0.178346 2 H s 33 0.178346 3 H s + + Vector 12 Occ=0.000000D+00 E= 1.746346D-01 + MO Center= 1.1D-08, 2.6D-15, 5.5D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 2.796111 1 O px 25 -2.211788 2 H s - 34 2.211788 3 H s 26 -2.105776 2 H s - 35 2.105776 3 H s 8 0.275679 1 O px - 30 0.239178 2 H px 39 0.239178 3 H px - 24 -0.170968 2 H s 33 0.170968 3 H s - - Vector 13 Occ=0.000000D+00 E= 2.132984D-01 - MO Center= -2.0D-09, 2.2D-15, -1.3D-01, r^2= 4.9D+00 + 11 2.796097 1 O px 25 -2.211803 2 H s + 34 2.211803 3 H s 26 -2.105690 2 H s + 35 2.105690 3 H s 8 0.275690 1 O px + 30 0.239169 2 H px 39 0.239169 3 H px + 24 -0.170974 2 H s 33 0.170974 3 H s + + Vector 13 Occ=0.000000D+00 E= 2.132981D-01 + MO Center= 1.6D-08, -2.8D-15, -1.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 4.692258 1 O s 25 -2.207724 2 H s - 34 -2.207724 3 H s 13 -0.618053 1 O pz - 32 -0.485096 2 H pz 41 -0.485096 3 H pz - 26 -0.422537 2 H s 35 -0.422537 3 H s - 30 -0.240812 2 H px 39 0.240812 3 H px - - Vector 14 Occ=0.000000D+00 E= 2.667052D-01 - MO Center= -6.1D-10, -1.4D-15, -5.0D-01, r^2= 3.8D+00 + 4 4.692277 1 O s 25 -2.207736 2 H s + 34 -2.207736 3 H s 13 -0.618059 1 O pz + 32 -0.485094 2 H pz 41 -0.485094 3 H pz + 26 -0.422536 2 H s 35 -0.422536 3 H s + 30 -0.240807 2 H px 39 0.240807 3 H px + + Vector 14 Occ=0.000000D+00 E= 2.667053D-01 + MO Center= 4.2D-09, -4.4D-15, -5.0D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.066643 2 H py 40 -1.066643 3 H py - - Vector 15 Occ=0.000000D+00 E= 2.735025D-01 - MO Center= 3.4D-09, 1.6D-15, -9.8D-03, r^2= 5.2D+00 + 31 1.066642 2 H py 40 -1.066642 3 H py + + Vector 15 Occ=0.000000D+00 E= 2.735029D-01 + MO Center= -2.4D-08, -3.1D-16, -9.8D-03, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 4.527962 1 O s 25 -2.261836 2 H s - 34 -2.261836 3 H s 13 -1.952156 1 O pz - 10 -0.637397 1 O pz 32 0.596024 2 H pz - 41 0.596024 3 H pz 30 0.431217 2 H px - 39 -0.431217 3 H px 26 -0.377179 2 H s - - Vector 16 Occ=0.000000D+00 E= 3.027934D-01 - MO Center= 5.7D-10, -2.2D-15, -2.9D-01, r^2= 4.4D+00 + 4 4.527938 1 O s 25 -2.261829 2 H s + 34 -2.261829 3 H s 13 -1.952152 1 O pz + 10 -0.637397 1 O pz 32 0.596028 2 H pz + 41 0.596028 3 H pz 30 0.431219 2 H px + 39 -0.431219 3 H px 26 -0.377174 2 H s + + Vector 16 Occ=0.000000D+00 E= 3.027939D-01 + MO Center= -3.8D-09, -3.2D-15, -2.9D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.271313 1 O py 31 -1.143656 2 H py - 40 -1.143656 3 H py 9 0.528469 1 O py - 6 0.171647 1 O py - - Vector 17 Occ=0.000000D+00 E= 4.308219D-01 - MO Center= -4.5D-09, 1.7D-16, -3.9D-01, r^2= 5.4D+00 + 12 1.271314 1 O py 31 -1.143658 2 H py + 40 -1.143658 3 H py 9 0.528470 1 O py + 6 0.171648 1 O py + + Vector 17 Occ=0.000000D+00 E= 4.308215D-01 + MO Center= 3.3D-08, -4.9D-16, -3.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 2.378514 1 O px 30 -1.660377 2 H px - 39 -1.660377 3 H px 32 -1.295495 2 H pz - 41 1.295495 3 H pz 26 -1.107985 2 H s - 35 1.107985 3 H s 8 0.322599 1 O px - 5 0.159363 1 O px - - Vector 18 Occ=0.000000D+00 E= 4.758872D-01 - MO Center= 8.1D-09, 7.5D-16, -6.8D-01, r^2= 5.1D+00 + 11 2.378522 1 O px 30 -1.660351 2 H px + 39 -1.660351 3 H px 32 -1.295502 2 H pz + 41 1.295501 3 H pz 26 -1.107979 2 H s + 35 1.107979 3 H s 8 0.322608 1 O px + 5 0.159366 1 O px + + Vector 18 Occ=0.000000D+00 E= 4.758871D-01 + MO Center= -7.8D-08, 4.0D-16, -6.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 4.918855 1 O s 25 -2.588995 2 H s - 34 -2.588995 3 H s 3 2.311828 1 O s - 30 1.273268 2 H px 39 -1.273268 3 H px - 32 -1.138658 2 H pz 41 -1.138658 3 H pz - 26 -0.588421 2 H s 35 -0.588421 3 H s - - Vector 19 Occ=0.000000D+00 E= 4.979949D-01 - MO Center= -4.4D-09, 3.7D-16, -5.6D-01, r^2= 4.9D+00 + 4 4.918847 1 O s 25 -2.588993 2 H s + 34 -2.588994 3 H s 3 2.311831 1 O s + 30 1.273270 2 H px 39 -1.273270 3 H px + 32 -1.138656 2 H pz 41 -1.138656 3 H pz + 26 -0.588418 2 H s 35 -0.588419 3 H s + + Vector 19 Occ=0.000000D+00 E= 4.979946D-01 + MO Center= 5.1D-08, 9.2D-17, -5.6D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 5.717840 2 H s 34 -5.717840 3 H s - 30 -2.916665 2 H px 39 -2.916665 3 H px - 11 -1.302406 1 O px 32 1.286751 2 H pz - 41 -1.286751 3 H pz 26 1.229723 2 H s - 35 -1.229723 3 H s 8 -1.149084 1 O px - - Vector 20 Occ=0.000000D+00 E= 5.920343D-01 - MO Center= -7.6D-10, 3.7D-16, -4.1D-02, r^2= 4.1D+00 + 25 5.717856 2 H s 34 -5.717856 3 H s + 30 -2.916679 2 H px 39 -2.916679 3 H px + 11 -1.302397 1 O px 32 1.286743 2 H pz + 41 -1.286743 3 H pz 26 1.229706 2 H s + 35 -1.229706 3 H s 8 -1.149089 1 O px + + Vector 20 Occ=0.000000D+00 E= 5.920347D-01 + MO Center= 4.4D-09, 9.1D-16, -4.1D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 6.191571 2 H s 34 -6.191571 3 H s - 11 -2.281335 1 O px 30 -1.787118 2 H px - 39 -1.787118 3 H px 8 -1.005757 1 O px - 26 0.798181 2 H s 35 -0.798181 3 H s - 22 -0.616972 1 O d 1 32 0.612748 2 H pz - + 25 6.191520 2 H s 34 -6.191520 3 H s + 11 -2.281319 1 O px 30 -1.787098 2 H px + 39 -1.787098 3 H px 8 -1.005750 1 O px + 26 0.798164 2 H s 35 -0.798164 3 H s + 22 -0.616973 1 O d 1 32 0.612734 2 H pz + center of mass -------------- @@ -3936,28 +4230,29 @@ TDDFT h2o BP86/aug-cc-pVDZ moments of inertia (a.u.) ------------------ - 2.326396162587 0.000000000000 -0.000000000685 - 0.000000000000 6.594117076103 0.000000000000 - -0.000000000685 0.000000000000 4.267720913516 - + 2.326384873633 0.000000000000 0.000000004710 + 0.000000000000 6.594116800903 0.000000000000 + 0.000000004710 0.000000000000 4.267731927270 + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.000000 -0.000000 -0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 -0.713338 -0.376427 -0.376427 0.039516 - - 2 2 0 0 -3.407835 -3.821210 -3.821210 4.234585 + 1 0 0 1 -0.713338 -0.376428 -0.376428 0.039519 + + 2 2 0 0 -3.407829 -3.821213 -3.821213 4.234596 2 1 1 0 0.000000 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -5.860286 -2.930143 -2.930143 0.000000 + 2 1 0 1 -0.000000 0.000000 0.000000 -0.000000 + 2 0 2 0 -5.860287 -2.930144 -2.930144 0.000000 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -4.863146 -3.471341 -3.471341 2.079537 - + 2 0 0 2 -4.863152 -3.471339 -3.471339 2.079526 + + *** CALLING NEW AORESP DRIVER FOR CLOSED AND OPEN SHELLS *** Entering AOResponse driver routine @@ -3970,18 +4265,21 @@ TDDFT h2o BP86/aug-cc-pVDZ Response module for NWChem and dynamic CPKS solver developed by J. Autschbach and coworkers, SUNY Buffalo The methodology used in this program is described in + ChemPhysChem 12 (2011), 3224-3235 (main reference) J. Chem. Phys. 123 (2005), 114103 J. Chem. Phys. 122 (2005), 224115 J. Chem. Phys. 122 (2005), 074105 Comp. Lett. 3 (2007), 131-150 (contact JA for a copy) Please cite this work in publications based on results obtained with this code. Thank you! + For extension of response module to open shell calculations please acknowledge: F. Aquino, Northwestern University, Schatz Rsrch Group The update to the methodology is described in J. Phys. Chem. A 118 (2014) 517-525 - ++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + ----------------------------------------------- Solving response equations for perturbing field @@ -3991,19 +4289,18 @@ TDDFT h2o BP86/aug-cc-pVDZ frequency in a.u.: 0.8855900E-01 Perturbing field: electric Using Dipole Length Gauge - + Applying DAMPING constant of 0.007000 a.u. - -(lstatic,omega,ncomp)=(F, 0.08855900, 2) + Setting up CPKS with frequency omega = 0.08855900 a.u. and a damping of 0.00700000 a.u. - + NWChem Dynamic CPHF Module -------------------------- - - + + scftype = RHF nclosed = 5 nopen = 0 @@ -4012,7 +4309,9 @@ TDDFT h2o BP86/aug-cc-pVDZ tolerance = 1.0D-04 max. iter = 50 - SCF residual: 2.328251129513473E-007 + Grid integrated density: 10.000000207657 + Requested integration accuracy: 0.10E-13 + SCF residual: 1.236453834544482E-006 Iterative solution of linear equations @@ -4020,84 +4319,89 @@ Iterative solution of linear equations No. of equations 3 Maximum subspace 33 Convergence 1.0D-04 - Start time 121.4 + Start time 39.1 iter nsub residual time ---- ------ -------- --------- dft_CPHF2_read: failed to open./h2o_raman_1.aoresp_fiao_f1 File ./h2o_raman_1.aoresp_fiao_f1 does not exist, proceed to generate (z1,Az1) - 1 3 6.99D+01 124.8 - 2 6 6.09D+01 129.9 - 3 9 8.66D+00 135.2 - 4 12 1.18D+00 140.4 - 5 15 7.45D-02 145.5 - 6 18 4.02D-03 150.0 - 7 21 1.99D-04 154.5 - 8 24 1.10D-05 159.0 + 1 3 6.99D+01 39.3 + 2 6 6.09D+01 39.5 + 3 9 8.66D+00 39.7 + 4 12 1.18D+00 39.9 + 5 15 7.45D-02 40.1 + 6 18 4.02D-03 40.3 + 7 21 1.99D-04 40.4 + 8 24 1.10D-05 40.6 + Electric Dipole Response Matrix (nonzero elements): 1 2 3 - 1 10.9895 0.0000 0.0000 - 2 0.0000 10.1055 0.0000 - 3 0.0000 0.0000 10.2823 + 1 10.9895 0.0000 -0.0000 + 2 0.0000 10.1055 -0.0000 + 3 -0.0000 0.0000 10.2823 DFT Linear Response polarizability / au Frequency = 0.0885590 / au Wavelength = 514.4971488 / nm X Y Z ----------------------------------------------- - X 10.9894576 -0.0000001 0.0000000 - Y 0.0000000 10.1054538 0.0000000 - Z 0.0000000 0.0000000 10.2822611 + X 10.9894615 0.0000000 -0.0000000 + Y 0.0000000 10.1054512 -0.0000000 + Z -0.0000000 0.0000000 10.2822605 ----------------------------------------------- - Eigenvalues = 10.9894576 10.1054538 10.2822611 - Isotropic = 10.4590575 - Anisotropic = 0.8102007 + Eigenvalues = 10.9894615 10.1054512 10.2822605 + Isotropic = 10.4590577 + Anisotropic = 0.6615308 ----------------------------------------------- - + Imaginary part: 1 2 3 - 1 0.0404 0.0000 0.0000 - 2 0.0000 0.0968 0.0000 + 1 0.0404 -0.0000 -0.0000 + 2 0.0000 0.0968 -0.0000 3 0.0000 0.0000 0.0555 - - average: 10.4590574664305 + I 6.422235464160778E-002 - + + average: 10.4590577331379 + I 6.422242079732955E-002 + Magnetic Dipole Response Matrix (nonzero elements): Optical rotation tensor Beta 1 2 3 - 1 0.0000 0.4636 0.0000 - 2 0.8269 0.0000 0.0000 - 3 0.0000 0.0000 0.0000 - + 1 0.0000 0.4636 -0.0000 + 2 0.8269 -0.0000 0.0000 + 3 -0.0000 -0.0000 0.0000 + Imaginary part: 1 2 3 - 1 0.0000 -0.0399 0.0000 - 2 -0.0895 0.0000 0.0000 - 3 0.0000 0.0000 0.0000 - average: 2.421170525103567E-008 + I -3.849796975422827E-009 - + 1 -0.0000 -0.0399 0.0000 + 2 -0.0895 0.0000 -0.0000 + 3 0.0000 0.0000 -0.0000 + average: 3.869220604475819E-009 + I -1.869345051764451E-008 + Exiting AOResponse driver routine - ramanpolfile=./h2o_raman_1.ramanpol_0002-2 + ramanpolfile= + ./h2o_raman_1.ramanpol_0002-2 + + + ramanpol_read: failed to open ./h2o_raman_1.ramanpol_0002-2 NWChem Property Module ---------------------- - - + + TDDFT h2o BP86/aug-cc-pVDZ - - + + NWChem DFT Module ----------------- - - + + TDDFT h2o BP86/aug-cc-pVDZ - - + + Summary of "ao basis" -> "ao basis" (spherical) @@ -4109,7 +4413,7 @@ File ./h2o_raman_1.aoresp_fiao_f1 does not exist, proceed to generate (z1,Az1) Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -4128,13 +4432,13 @@ File ./h2o_raman_1.aoresp_fiao_f1 does not exist, proceed to generate (z1,Az1) Convergence on energy requested: 1.00D-08 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Becke 1988 Exchange Functional 1.000 Perdew 1981 Correlation Functional 1.000 local Perdew 1986 Correlation Functional 1.000 non-local - + Grid Information ---------------- Grid used for XC integration: fine @@ -4142,12 +4446,12 @@ File ./h2o_raman_1.aoresp_fiao_f1 does not exist, proceed to generate (z1,Az1) Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - O 0.60 70 10.0 590 - H 0.35 60 12.0 590 + O 0.60 70 12.0 590 + H 0.35 60 15.0 590 Grid pruning is: on Number of quadrature shells: 190 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -4162,7 +4466,7 @@ File ./h2o_raman_1.aoresp_fiao_f1 does not exist, proceed to generate (z1,Az1) dE on: start N/A start dE off: 2 iters N/A 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-11 @@ -4176,206 +4480,218 @@ File ./h2o_raman_1.aoresp_fiao_f1 does not exist, proceed to generate (z1,Az1) TDDFT h2o BP86/aug-cc-pVDZ - Time after variat. SCF: 122.3 - Time prior to 1st pass: 122.3 + Time after variat. SCF: 16.2 + Time prior to 1st pass: 16.2 - Grid_pts file = ./h2o_raman_1.gridpts.0 + Grid_pts file = ./h2o_raman_1.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 12 Max. recs in file = 90676 + Max. records in memory = 3 Max. recs in file = 412273679 + Grid integrated density: 10.000000120016 + Requested integration accuracy: 0.10E-13 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.96 12957516 + Heap Space remaining (MW): 13.07 13068302 Stack Space remaining (MW): 13.11 13106684 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4448973503 -8.55D+01 5.55D-04 3.10D-04 122.6 - d= 0,ls=0.0,diis 2 -76.4449280164 -3.07D-05 1.32D-04 4.29D-05 122.9 - d= 0,ls=0.0,diis 3 -76.4449257864 2.23D-06 8.08D-05 6.94D-05 123.2 - d= 0,ls=0.0,diis 4 -76.4449319836 -6.20D-06 9.19D-06 7.59D-07 123.4 - d= 0,ls=0.0,diis 5 -76.4449320131 -2.95D-08 4.84D-07 1.65D-09 123.7 - d= 0,ls=0.0,diis 6 -76.4449320132 -1.63D-10 3.99D-08 2.64D-12 124.0 + d= 0,ls=0.0,diis 1 -76.4448972651 -8.55D+01 5.55D-04 3.10D-04 16.3 + Grid integrated density: 10.000000119251 + Requested integration accuracy: 0.10E-13 + d= 0,ls=0.0,diis 2 -76.4449279705 -3.07D-05 1.32D-04 4.29D-05 16.3 + Grid integrated density: 10.000000120434 + Requested integration accuracy: 0.10E-13 + d= 0,ls=0.0,diis 3 -76.4449257293 2.24D-06 8.08D-05 6.94D-05 16.3 + Grid integrated density: 10.000000119877 + Requested integration accuracy: 0.10E-13 + d= 0,ls=0.0,diis 4 -76.4449318903 -6.16D-06 9.19D-06 7.59D-07 16.3 + Grid integrated density: 10.000000119866 + Requested integration accuracy: 0.10E-13 + d= 0,ls=0.0,diis 5 -76.4449319664 -7.61D-08 4.84D-07 1.65D-09 16.4 + Grid integrated density: 10.000000119866 + Requested integration accuracy: 0.10E-13 + d= 0,ls=0.0,diis 6 -76.4449319666 -1.62D-10 3.99D-08 2.63D-12 16.4 - Total DFT energy = -76.444932013248 - One electron energy = -122.686426167527 - Coulomb energy = 46.478375260598 - Exchange-Corr. energy = -9.306842193446 - Nuclear repulsion energy = 9.069961087126 + Total DFT energy = -76.444931966580 + One electron energy = -122.686424554345 + Coulomb energy = 46.478374190676 + Exchange-Corr. energy = -9.306842054989 + Nuclear repulsion energy = 9.069960452078 - Numeric. integr. density = 10.000000136938 - - Total iterative time = 1.7s + Numeric. integr. density = 10.000000119866 + Total iterative time = 0.2s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-1.880446D+01 - MO Center= 1.4D-12, -2.0D-19, 1.2D-01, r^2= 1.5D-02 + MO Center= 7.9D-11, -4.3D-19, 1.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 1.004928 1 O s - + Vector 2 Occ=2.000000D+00 E=-9.339010D-01 - MO Center= -5.8D-11, 2.8D-17, -8.3D-02, r^2= 5.0D-01 + MO Center= 6.3D-10, 3.8D-16, -8.3D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.448596 1 O s 3 0.356685 1 O s 24 0.213727 2 H s 33 0.213727 3 H s - - Vector 3 Occ=2.000000D+00 E=-4.840765D-01 - MO Center= 9.4D-11, -2.9D-17, -9.5D-02, r^2= 7.8D-01 + + Vector 3 Occ=2.000000D+00 E=-4.840761D-01 + MO Center= -8.2D-10, -9.9D-17, -9.5D-02, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.516760 1 O px 24 0.361989 2 H s 33 -0.361989 3 H s - - Vector 4 Occ=2.000000D+00 E=-3.475656D-01 - MO Center= 1.6D-11, 4.6D-17, 1.8D-01, r^2= 7.6D-01 + + Vector 4 Occ=2.000000D+00 E=-3.475658D-01 + MO Center= -6.1D-11, -3.0D-16, 1.8D-01, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.548833 1 O pz 3 0.337273 1 O s 10 0.289641 1 O pz 24 -0.210481 2 H s - 33 -0.210481 3 H s 2 0.171180 1 O s - - Vector 5 Occ=2.000000D+00 E=-2.687370D-01 - MO Center= -1.8D-12, -1.9D-16, 7.6D-02, r^2= 7.3D-01 + 33 -0.210481 3 H s 2 0.171181 1 O s + + Vector 5 Occ=2.000000D+00 E=-2.687371D-01 + MO Center= 1.1D-10, 1.0D-15, 7.6D-02, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.632529 1 O py 9 0.415753 1 O py - - Vector 6 Occ=0.000000D+00 E=-3.141292D-02 - MO Center= 5.5D-10, -8.9D-16, -7.3D-01, r^2= 6.8D+00 + + Vector 6 Occ=0.000000D+00 E=-3.141326D-02 + MO Center= -5.1D-09, -1.6D-15, -7.3D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.540738 1 O s 26 -0.515928 2 H s - 35 -0.515928 3 H s 25 -0.344943 2 H s - 34 -0.344943 3 H s 3 0.308225 1 O s - 7 -0.175082 1 O pz 10 -0.161930 1 O pz - - Vector 7 Occ=0.000000D+00 E= 1.873496D-02 - MO Center= -1.2D-09, -6.3D-17, -7.7D-01, r^2= 1.2D+01 + 4 0.540767 1 O s 26 -0.515934 2 H s + 35 -0.515934 3 H s 25 -0.344954 2 H s + 34 -0.344954 3 H s 3 0.308228 1 O s + 7 -0.175082 1 O pz 10 -0.161931 1 O pz + + Vector 7 Occ=0.000000D+00 E= 1.873310D-02 + MO Center= 1.1D-08, 3.8D-16, -7.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 2.402218 2 H s 35 -2.402218 3 H s - 11 -0.552048 1 O px 25 0.503334 2 H s - 34 -0.503334 3 H s 5 -0.187302 1 O px - 8 -0.183708 1 O px - - Vector 8 Occ=0.000000D+00 E= 9.025648D-02 - MO Center= 3.8D-09, 2.3D-15, -6.9D-02, r^2= 1.1D+01 + 26 2.402281 2 H s 35 -2.402281 3 H s + 11 -0.552100 1 O px 25 0.503381 2 H s + 34 -0.503381 3 H s 5 -0.187296 1 O px + 8 -0.183715 1 O px + + Vector 8 Occ=0.000000D+00 E= 9.025542D-02 + MO Center= -3.4D-08, 2.1D-15, -6.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 3.310994 1 O s 13 -1.091278 1 O pz - 26 -0.924833 2 H s 35 -0.924833 3 H s - 25 -0.917577 2 H s 34 -0.917577 3 H s - 30 0.329502 2 H px 39 -0.329502 3 H px - 7 0.264034 1 O pz 32 -0.259505 2 H pz - + 4 3.311035 1 O s 13 -1.091273 1 O pz + 26 -0.924838 2 H s 35 -0.924838 3 H s + 25 -0.917589 2 H s 34 -0.917589 3 H s + 30 0.329505 2 H px 39 -0.329505 3 H px + 7 0.264034 1 O pz 32 -0.259511 2 H pz + Vector 9 Occ=0.000000D+00 E= 1.177081D-01 - MO Center= 6.3D-11, -5.1D-15, 2.6D-01, r^2= 5.9D+00 + MO Center= -4.9D-10, -6.6D-15, 2.6D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.264254 1 O py 9 -0.269458 1 O py + 12 1.264253 1 O py 9 -0.269458 1 O py 6 -0.258788 1 O py - - Vector 10 Occ=0.000000D+00 E= 1.241275D-01 - MO Center= -1.2D-09, 2.8D-15, 8.3D-02, r^2= 6.8D+00 + + Vector 10 Occ=0.000000D+00 E= 1.241274D-01 + MO Center= 6.8D-09, 4.4D-15, 8.3D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.253551 1 O pz 25 0.634968 2 H s - 34 0.634968 3 H s 26 -0.354376 2 H s - 35 -0.354376 3 H s 3 -0.324304 1 O s - 4 0.210074 1 O s 30 0.186699 2 H px - 39 -0.186699 3 H px 32 -0.175490 2 H pz - - Vector 11 Occ=0.000000D+00 E= 1.285367D-01 - MO Center= -2.3D-09, -7.7D-17, -7.3D-01, r^2= 7.4D+00 + 13 1.253559 1 O pz 25 0.634967 2 H s + 34 0.634968 3 H s 26 -0.354367 2 H s + 35 -0.354367 3 H s 3 -0.324303 1 O s + 4 0.210061 1 O s 30 0.186696 2 H px + 39 -0.186696 3 H px 32 -0.175489 2 H pz + + Vector 11 Occ=0.000000D+00 E= 1.285352D-01 + MO Center= 2.5D-08, -4.3D-16, -7.3D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 2.144590 2 H s 35 -2.144590 3 H s - 11 -0.840688 1 O px 32 0.476645 2 H pz - 41 -0.476645 3 H pz 30 -0.414444 2 H px - 39 -0.414444 3 H px 5 0.372797 1 O px - 25 0.186605 2 H s 34 -0.186605 3 H s - - Vector 12 Occ=0.000000D+00 E= 1.749624D-01 - MO Center= 1.2D-09, -2.0D-15, 5.5D-01, r^2= 7.7D+00 + 26 2.144623 2 H s 35 -2.144623 3 H s + 11 -0.840771 1 O px 32 0.476655 2 H pz + 41 -0.476655 3 H pz 30 -0.414456 2 H px + 39 -0.414456 3 H px 5 0.372800 1 O px + 25 0.186684 2 H s 34 -0.186684 3 H s + + Vector 12 Occ=0.000000D+00 E= 1.749609D-01 + MO Center= -1.2D-08, -1.2D-15, 5.5D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 2.789961 1 O px 25 -2.233611 2 H s - 34 2.233611 3 H s 26 -2.094000 2 H s - 35 2.094000 3 H s 8 0.282832 1 O px - 30 0.230609 2 H px 39 0.230609 3 H px - 24 -0.175015 2 H s 33 0.175015 3 H s - - Vector 13 Occ=0.000000D+00 E= 2.142797D-01 - MO Center= 2.0D-09, 3.1D-15, -1.3D-01, r^2= 4.8D+00 + 11 2.789943 1 O px 25 -2.233626 2 H s + 34 2.233626 3 H s 26 -2.093923 2 H s + 35 2.093923 3 H s 8 0.282840 1 O px + 30 0.230604 2 H px 39 0.230604 3 H px + 24 -0.175020 2 H s 33 0.175020 3 H s + + Vector 13 Occ=0.000000D+00 E= 2.142798D-01 + MO Center= -1.6D-08, 2.3D-15, -1.3D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 4.692386 1 O s 25 -2.221236 2 H s - 34 -2.221236 3 H s 13 -0.621039 1 O pz - 32 -0.480327 2 H pz 41 -0.480327 3 H pz - 26 -0.416970 2 H s 35 -0.416970 3 H s - 30 -0.252720 2 H px 39 0.252720 3 H px - - Vector 14 Occ=0.000000D+00 E= 2.675083D-01 - MO Center= 4.6D-10, 5.2D-15, -5.0D-01, r^2= 3.8D+00 + 4 4.692388 1 O s 25 -2.221244 2 H s + 34 -2.221244 3 H s 13 -0.621046 1 O pz + 32 -0.480326 2 H pz 41 -0.480326 3 H pz + 26 -0.416966 2 H s 35 -0.416966 3 H s + 30 -0.252722 2 H px 39 0.252722 3 H px + + Vector 14 Occ=0.000000D+00 E= 2.675084D-01 + MO Center= -4.3D-09, -3.0D-16, -5.0D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.073498 2 H py 40 -1.073498 3 H py - - Vector 15 Occ=0.000000D+00 E= 2.746092D-01 - MO Center= -2.8D-09, -4.2D-16, -1.4D-02, r^2= 5.1D+00 + 31 1.073499 2 H py 40 -1.073499 3 H py + + Vector 15 Occ=0.000000D+00 E= 2.746087D-01 + MO Center= 2.4D-08, 1.2D-15, -1.4D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 4.533717 1 O s 25 -2.267774 2 H s - 34 -2.267774 3 H s 13 -1.951469 1 O pz - 10 -0.643370 1 O pz 32 0.603303 2 H pz - 41 0.603303 3 H pz 30 0.424764 2 H px - 39 -0.424764 3 H px 26 -0.376435 2 H s - - Vector 16 Occ=0.000000D+00 E= 3.038379D-01 - MO Center= -4.1D-10, -1.7D-15, -2.9D-01, r^2= 4.4D+00 + 4 4.533710 1 O s 25 -2.267773 2 H s + 34 -2.267773 3 H s 13 -1.951468 1 O pz + 10 -0.643370 1 O pz 32 0.603300 2 H pz + 41 0.603300 3 H pz 30 0.424765 2 H px + 39 -0.424765 3 H px 26 -0.376433 2 H s + + Vector 16 Occ=0.000000D+00 E= 3.038376D-01 + MO Center= 4.0D-09, -2.9D-15, -2.9D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.273181 1 O py 31 -1.147210 2 H py - 40 -1.147210 3 H py 9 0.536855 1 O py + 12 1.273180 1 O py 31 -1.147208 2 H py + 40 -1.147208 3 H py 9 0.536855 1 O py 6 0.173282 1 O py - - Vector 17 Occ=0.000000D+00 E= 4.322892D-01 - MO Center= 4.1D-09, -5.7D-19, -3.9D-01, r^2= 5.4D+00 + + Vector 17 Occ=0.000000D+00 E= 4.322890D-01 + MO Center= -3.4D-08, 5.5D-16, -3.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 2.387610 1 O px 30 -1.696336 2 H px - 39 -1.696336 3 H px 32 -1.297739 2 H pz - 41 1.297739 3 H pz 26 -1.123673 2 H s - 35 1.123673 3 H s 8 0.324186 1 O px - 5 0.159751 1 O px - - Vector 18 Occ=0.000000D+00 E= 4.783916D-01 - MO Center= -1.2D-08, 4.0D-16, -6.8D-01, r^2= 5.1D+00 + 11 2.387607 1 O px 30 -1.696320 2 H px + 39 -1.696320 3 H px 32 -1.297749 2 H pz + 41 1.297749 3 H pz 26 -1.123665 2 H s + 35 1.123665 3 H s 8 0.324196 1 O px + 5 0.159753 1 O px + + Vector 18 Occ=0.000000D+00 E= 4.783911D-01 + MO Center= 8.4D-08, 1.1D-15, -6.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 5.013320 1 O s 25 -2.656515 2 H s - 34 -2.656515 3 H s 3 2.348496 1 O s - 30 1.278677 2 H px 39 -1.278677 3 H px - 32 -1.144657 2 H pz 41 -1.144657 3 H pz - 26 -0.592066 2 H s 35 -0.592066 3 H s - - Vector 19 Occ=0.000000D+00 E= 5.010334D-01 - MO Center= 8.4D-09, -1.9D-15, -5.5D-01, r^2= 4.9D+00 + 4 5.013310 1 O s 25 -2.656513 2 H s + 34 -2.656513 3 H s 3 2.348497 1 O s + 30 1.278674 2 H px 39 -1.278674 3 H px + 32 -1.144660 2 H pz 41 -1.144660 3 H pz + 26 -0.592063 2 H s 35 -0.592063 3 H s + + Vector 19 Occ=0.000000D+00 E= 5.010329D-01 + MO Center= -5.7D-08, 5.0D-16, -5.5D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 6.027714 2 H s 34 -6.027714 3 H s - 30 -3.000585 2 H px 39 -3.000585 3 H px - 11 -1.382588 1 O px 32 1.314764 2 H pz - 41 -1.314764 3 H pz 26 1.258056 2 H s - 35 -1.258056 3 H s 8 -1.176789 1 O px - + 25 6.027735 2 H s 34 -6.027735 3 H s + 30 -3.000604 2 H px 39 -3.000604 3 H px + 11 -1.382564 1 O px 32 1.314758 2 H pz + 41 -1.314758 3 H pz 26 1.258035 2 H s + 35 -1.258035 3 H s 8 -1.176789 1 O px + center of mass -------------- @@ -4383,28 +4699,29 @@ TDDFT h2o BP86/aug-cc-pVDZ moments of inertia (a.u.) ------------------ - 2.290863292157 0.000000000000 0.000000000524 - 0.000000000000 6.491807856131 0.000000000000 - 0.000000000524 0.000000000000 4.200944563974 - + 2.290874493735 0.000000000000 -0.000000004824 + 0.000000000000 6.491808131850 0.000000000000 + -0.000000004824 0.000000000000 4.200933638115 + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 -0.712602 -0.379908 -0.379908 0.047214 - - 2 2 0 0 -3.418366 -3.793347 -3.793347 4.168327 - 2 1 1 0 0.000000 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -5.846438 -2.923219 -2.923219 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -4.860272 -3.454058 -3.454058 2.047843 - + 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 -0.000000 0.000000 0.000000 -0.000000 + 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 0 1 -0.712603 -0.379908 -0.379908 0.047212 + + 2 2 0 0 -3.418373 -3.793345 -3.793345 4.168317 + 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 2 1 0 1 0.000000 -0.000000 -0.000000 0.000000 + 2 0 2 0 -5.846437 -2.923219 -2.923219 0.000000 + 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 0 2 -4.860267 -3.454060 -3.454060 2.047853 + + *** CALLING NEW AORESP DRIVER FOR CLOSED AND OPEN SHELLS *** Entering AOResponse driver routine @@ -4417,18 +4734,21 @@ TDDFT h2o BP86/aug-cc-pVDZ Response module for NWChem and dynamic CPKS solver developed by J. Autschbach and coworkers, SUNY Buffalo The methodology used in this program is described in + ChemPhysChem 12 (2011), 3224-3235 (main reference) J. Chem. Phys. 123 (2005), 114103 J. Chem. Phys. 122 (2005), 224115 J. Chem. Phys. 122 (2005), 074105 Comp. Lett. 3 (2007), 131-150 (contact JA for a copy) Please cite this work in publications based on results obtained with this code. Thank you! + For extension of response module to open shell calculations please acknowledge: F. Aquino, Northwestern University, Schatz Rsrch Group The update to the methodology is described in J. Phys. Chem. A 118 (2014) 517-525 - ++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + ----------------------------------------------- Solving response equations for perturbing field @@ -4438,19 +4758,18 @@ TDDFT h2o BP86/aug-cc-pVDZ frequency in a.u.: 0.8855900E-01 Perturbing field: electric Using Dipole Length Gauge - + Applying DAMPING constant of 0.007000 a.u. - -(lstatic,omega,ncomp)=(F, 0.08855900, 2) + Setting up CPKS with frequency omega = 0.08855900 a.u. and a damping of 0.00700000 a.u. - + NWChem Dynamic CPHF Module -------------------------- - - + + scftype = RHF nclosed = 5 nopen = 0 @@ -4459,7 +4778,9 @@ TDDFT h2o BP86/aug-cc-pVDZ tolerance = 1.0D-04 max. iter = 50 - SCF residual: 3.630627283686519E-007 + Grid integrated density: 10.000000119866 + Requested integration accuracy: 0.10E-13 + SCF residual: 3.660598283129545E-007 Iterative solution of linear equations @@ -4467,93 +4788,102 @@ Iterative solution of linear equations No. of equations 3 Maximum subspace 33 Convergence 1.0D-04 - Start time 162.1 + Start time 41.6 iter nsub residual time ---- ------ -------- --------- dft_CPHF2_read: failed to open./h2o_raman_1.aoresp_fiao_f1 File ./h2o_raman_1.aoresp_fiao_f1 does not exist, proceed to generate (z1,Az1) - 1 3 6.81D+01 165.0 - 2 6 5.99D+01 169.5 - 3 9 8.59D+00 174.1 - 4 12 1.17D+00 178.7 - 5 15 7.37D-02 183.7 - 6 18 3.97D-03 188.3 - 7 21 1.92D-04 192.9 - 8 24 1.07D-05 197.4 + 1 3 6.81D+01 41.7 + 2 6 5.99D+01 42.0 + 3 9 8.59D+00 42.2 + 4 12 1.17D+00 42.4 + 5 15 7.37D-02 42.6 + 6 18 3.97D-03 42.9 + 7 21 1.92D-04 43.1 + 8 24 1.07D-05 43.3 + Electric Dipole Response Matrix (nonzero elements): 1 2 3 1 10.8240 0.0000 0.0000 - 2 0.0000 10.0480 0.0000 - 3 0.0000 0.0000 10.1731 + 2 -0.0000 10.0480 0.0000 + 3 -0.0000 0.0000 10.1731 DFT Linear Response polarizability / au Frequency = 0.0885590 / au Wavelength = 514.4971488 / nm X Y Z ----------------------------------------------- - X 10.8240479 -0.0000001 0.0000000 - Y 0.0000000 10.0480103 0.0000000 - Z 0.0000000 0.0000000 10.1730776 + X 10.8240438 0.0000001 0.0000000 + Y -0.0000000 10.0480072 0.0000000 + Z -0.0000000 0.0000000 10.1730874 ----------------------------------------------- - Eigenvalues = 10.8240479 10.0480103 10.1730776 - Isotropic = 10.3483786 - Anisotropic = 0.7216781 + Eigenvalues = 10.8240438 10.0480072 10.1730874 + Isotropic = 10.3483795 + Anisotropic = 0.5892431 ----------------------------------------------- - + Imaginary part: 1 2 3 - 1 0.0391 0.0000 0.0000 - 2 0.0000 0.0954 0.0000 + 1 0.0391 -0.0000 -0.0000 + 2 0.0000 0.0954 -0.0000 3 0.0000 0.0000 0.0544 - - average: 10.3483786009516 + I 6.294739067111169E-002 - + + average: 10.3483794698654 + I 6.294741538011960E-002 + Magnetic Dipole Response Matrix (nonzero elements): Optical rotation tensor Beta 1 2 3 - 1 0.0000 0.4656 0.0000 - 2 0.7505 0.0000 0.0000 - 3 0.0000 0.0000 0.0000 - + 1 -0.0000 0.4656 -0.0000 + 2 0.7505 0.0000 -0.0000 + 3 -0.0000 0.0000 -0.0000 + Imaginary part: 1 2 3 - 1 0.0000 -0.0399 0.0000 + 1 -0.0000 -0.0399 -0.0000 2 -0.0812 0.0000 0.0000 3 0.0000 0.0000 0.0000 - average: -4.454402006297626E-008 + I 1.187784372074390E-007 - + average: -8.747132707180756E-009 + I -2.618419709551476E-008 + Exiting AOResponse driver routine - Stepsize : 1.022395433923171E-002 + Stepsize : 1.022371384526867E-002 - 3674.59 REAL 114.866860 - 3674.59 IMAGINARY 0.013765 - 3674.59 TOTAL 114.880626 + 3674.09 REAL 114.872826 + 3674.09 IMAGINARY 0.013767 + 3674.09 TOTAL 114.886592 - Writing mini:./h2o_raman_1.raman_0007-0009_nblock + Writing mini: + ./h2o_raman_1.raman_0007-0009_nblock + + + Writing modecounter= 2 (ii,rminfo(ii,1))=( 9, 0.00000000) - ramanpolfile=./h2o_raman_1.ramanpol_0003-1 + ramanpolfile= + ./h2o_raman_1.ramanpol_0003-1 + + + ramanpol_read: failed to open ./h2o_raman_1.ramanpol_0003-1 NWChem Property Module ---------------------- - - + + TDDFT h2o BP86/aug-cc-pVDZ - - + + NWChem DFT Module ----------------- - - + + TDDFT h2o BP86/aug-cc-pVDZ - - + + Summary of "ao basis" -> "ao basis" (spherical) @@ -4565,7 +4895,7 @@ Writing modecounter= 2 Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -4584,13 +4914,13 @@ Writing modecounter= 2 Convergence on energy requested: 1.00D-08 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Becke 1988 Exchange Functional 1.000 Perdew 1981 Correlation Functional 1.000 local Perdew 1986 Correlation Functional 1.000 non-local - + Grid Information ---------------- Grid used for XC integration: fine @@ -4598,12 +4928,12 @@ Writing modecounter= 2 Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - O 0.60 70 10.0 590 - H 0.35 60 12.0 590 + O 0.60 70 12.0 590 + H 0.35 60 15.0 590 Grid pruning is: on Number of quadrature shells: 190 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -4618,7 +4948,7 @@ Writing modecounter= 2 dE on: start N/A start dE off: 2 iters N/A 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-11 @@ -4632,670 +4962,227 @@ Writing modecounter= 2 TDDFT h2o BP86/aug-cc-pVDZ - Time after variat. SCF: 152.1 - Time prior to 1st pass: 152.1 + Time after variat. SCF: 18.1 + Time prior to 1st pass: 18.1 - Grid_pts file = ./h2o_raman_1.gridpts.0 + Grid_pts file = ./h2o_raman_1.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 12 Max. recs in file = 90676 + Max. records in memory = 3 Max. recs in file = 412272109 + Grid integrated density: 10.000000159088 + Requested integration accuracy: 0.10E-13 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.96 12957516 + Heap Space remaining (MW): 13.07 13068302 Stack Space remaining (MW): 13.11 13106684 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4449131035 -8.55D+01 3.73D-04 1.63D-04 152.4 - d= 0,ls=0.0,diis 2 -76.4449297477 -1.66D-05 8.16D-05 1.52D-05 152.7 - d= 0,ls=0.0,diis 3 -76.4449295527 1.95D-07 4.60D-05 1.84D-05 153.0 - d= 0,ls=0.0,diis 4 -76.4449311696 -1.62D-06 1.13D-05 9.87D-07 153.3 - d= 0,ls=0.0,diis 5 -76.4449312685 -9.89D-08 1.06D-06 4.18D-09 153.6 - d= 0,ls=0.0,diis 6 -76.4449312690 -4.64D-10 1.46D-07 1.80D-10 153.8 + d= 0,ls=0.0,diis 1 -76.4449130017 -8.55D+01 3.73D-04 1.63D-04 18.2 + Grid integrated density: 10.000000159306 + Requested integration accuracy: 0.10E-13 + d= 0,ls=0.0,diis 2 -76.4449296433 -1.66D-05 8.16D-05 1.52D-05 18.3 + Grid integrated density: 10.000000158796 + Requested integration accuracy: 0.10E-13 + d= 0,ls=0.0,diis 3 -76.4449293951 2.48D-07 4.60D-05 1.84D-05 18.3 + Grid integrated density: 10.000000159054 + Requested integration accuracy: 0.10E-13 + d= 0,ls=0.0,diis 4 -76.4449311097 -1.71D-06 1.13D-05 9.87D-07 18.3 + Grid integrated density: 10.000000159031 + Requested integration accuracy: 0.10E-13 + d= 0,ls=0.0,diis 5 -76.4449311561 -4.64D-08 1.06D-06 4.18D-09 18.3 + Grid integrated density: 10.000000159035 + Requested integration accuracy: 0.10E-13 + d= 0,ls=0.0,diis 6 -76.4449311565 -4.64D-10 1.45D-07 1.80D-10 18.4 - Total DFT energy = -76.444931268954 - One electron energy = -122.623755075902 - Coulomb energy = 46.447511773711 - Exchange-Corr. energy = -9.303339462789 - Nuclear repulsion energy = 9.034651496026 + Total DFT energy = -76.444931156520 + One electron energy = -122.623755013342 + Coulomb energy = 46.447511709406 + Exchange-Corr. energy = -9.303339342470 + Nuclear repulsion energy = 9.034651489886 - Numeric. integr. density = 10.000000127637 - - Total iterative time = 1.7s + Numeric. integr. density = 10.000000159035 + Total iterative time = 0.3s + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-1.880501D+01 - MO Center= -3.6D-04, -1.2D-19, 1.2D-01, r^2= 1.5D-02 + MO Center= 3.6D-04, 3.9D-19, 1.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 1.004923 1 O s - + Vector 2 Occ=2.000000D+00 E=-9.323660D-01 - MO Center= -3.1D-03, -4.4D-17, -8.2D-02, r^2= 5.0D-01 + MO Center= 3.1D-03, -1.3D-17, -8.2D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.448977 1 O s 3 0.359806 1 O s - 33 0.214677 3 H s 24 0.209181 2 H s - + 24 0.214677 2 H s 33 0.209181 3 H s + Vector 3 Occ=2.000000D+00 E=-4.828029D-01 - MO Center= 4.1D-03, 2.6D-17, -9.5D-02, r^2= 7.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.516339 1 O px 24 0.360390 2 H s - 33 -0.361559 3 H s 8 0.150167 1 O px - - Vector 4 Occ=2.000000D+00 E=-3.473399D-01 - MO Center= 6.6D-04, 1.9D-16, 1.8D-01, r^2= 7.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.548511 1 O pz 3 0.336124 1 O s - 10 0.289968 1 O pz 24 -0.211240 2 H s - 33 -0.210164 3 H s 2 0.170891 1 O s - - Vector 5 Occ=2.000000D+00 E=-2.684446D-01 - MO Center= -5.0D-04, -3.2D-16, 7.6D-02, r^2= 7.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.632589 1 O py 9 0.415939 1 O py - - Vector 6 Occ=0.000000D+00 E=-3.189155D-02 - MO Center= 2.2D-02, -1.0D-16, -7.3D-01, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.535239 1 O s 26 -0.521830 2 H s - 35 -0.503416 3 H s 25 -0.349273 2 H s - 34 -0.341454 3 H s 3 0.308566 1 O s - 7 -0.177436 1 O pz 10 -0.163714 1 O pz - - Vector 7 Occ=0.000000D+00 E= 1.845951D-02 - MO Center= -3.0D-02, 1.2D-16, -7.7D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 -2.393153 3 H s 26 2.375866 2 H s - 11 -0.549645 1 O px 34 -0.505183 3 H s - 25 0.497159 2 H s 5 -0.189729 1 O px - 8 -0.185056 1 O px - - Vector 8 Occ=0.000000D+00 E= 8.980844D-02 - MO Center= 6.9D-02, 2.3D-15, -8.4D-02, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 3.284741 1 O s 13 -1.073536 1 O pz - 26 -0.971411 2 H s 34 -0.912893 3 H s - 25 -0.884197 2 H s 35 -0.883221 3 H s - 30 0.335554 2 H px 39 -0.326186 3 H px - 32 -0.268368 2 H pz 7 0.264573 1 O pz - - Vector 9 Occ=0.000000D+00 E= 1.177559D-01 - MO Center= 2.5D-03, -1.3D-15, 2.5D-01, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.262109 1 O py 9 -0.270965 1 O py - 6 -0.259075 1 O py - - Vector 10 Occ=0.000000D+00 E= 1.237220D-01 - MO Center= 1.8D-01, -1.2D-16, 7.1D-02, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.255010 1 O pz 26 -0.696547 2 H s - 34 0.672287 3 H s 25 0.639128 2 H s - 3 -0.325502 1 O s 30 0.243037 2 H px - 32 -0.240527 2 H pz - - Vector 11 Occ=0.000000D+00 E= 1.273942D-01 - MO Center= -2.4D-01, -1.4D-16, -7.0D-01, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 -2.176429 3 H s 26 2.010242 2 H s - 11 -0.801989 1 O px 41 -0.503639 3 H pz - 39 -0.444029 3 H px 32 0.425885 2 H pz - 5 0.367191 1 O px 30 -0.362902 2 H px - 25 0.228711 2 H s 33 0.190345 3 H s - - Vector 12 Occ=0.000000D+00 E= 1.747951D-01 - MO Center= 9.9D-03, 2.1D-16, 5.5D-01, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 2.793219 1 O px 25 -2.237566 2 H s - 34 2.207558 3 H s 26 -2.105782 2 H s - 35 2.094766 3 H s 8 0.279192 1 O px - 30 0.239952 2 H px 39 0.229951 3 H px - 24 -0.173215 2 H s 33 0.172712 3 H s - - Vector 13 Occ=0.000000D+00 E= 2.137918D-01 - MO Center= -4.2D-04, 6.3D-16, -1.3D-01, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 4.691674 1 O s 34 -2.231989 3 H s - 25 -2.196509 2 H s 13 -0.619361 1 O pz - 32 -0.489352 2 H pz 41 -0.476082 3 H pz - 26 -0.419526 2 H s 35 -0.419791 3 H s - 39 0.248990 3 H px 30 -0.244654 2 H px - - Vector 14 Occ=0.000000D+00 E= 2.671002D-01 - MO Center= 2.0D-02, 5.6D-16, -5.0D-01, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.084909 2 H py 40 -1.054874 3 H py - - Vector 15 Occ=0.000000D+00 E= 2.740572D-01 - MO Center= 4.5D-04, 4.4D-16, -1.2D-02, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 4.531080 1 O s 34 -2.285382 3 H s - 25 -2.244517 2 H s 13 -1.951819 1 O pz - 10 -0.640386 1 O pz 32 0.598411 2 H pz - 41 0.600883 3 H pz 30 0.431775 2 H px - 39 -0.424081 3 H px 35 -0.383073 3 H s - - Vector 16 Occ=0.000000D+00 E= 3.033229D-01 - MO Center= -1.8D-02, -2.9D-15, -2.9D-01, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.272121 1 O py 40 -1.164716 3 H py - 31 -1.125972 2 H py 9 0.532678 1 O py - 6 0.172462 1 O py - - Vector 17 Occ=0.000000D+00 E= 4.315583D-01 - MO Center= -4.5D-03, -2.8D-16, -3.9D-01, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 2.383010 1 O px 39 -1.686274 3 H px - 30 -1.670308 2 H px 41 1.300649 3 H pz - 32 -1.292554 2 H pz 26 -1.115981 2 H s - 35 1.115546 3 H s 8 0.323388 1 O px - 5 0.159560 1 O px - - Vector 18 Occ=0.000000D+00 E= 4.770381D-01 - MO Center= 1.6D-01, -1.2D-16, -6.8D-01, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 4.950604 1 O s 25 -2.912238 2 H s - 3 2.323201 1 O s 34 -2.315325 3 H s - 30 1.448576 2 H px 32 -1.212329 2 H pz - 39 -1.097218 3 H px 41 -1.065744 3 H pz - 26 -0.659979 2 H s 35 -0.517516 3 H s - - Vector 19 Occ=0.000000D+00 E= 4.996178D-01 - MO Center= -1.5D-01, -3.8D-16, -5.5D-01, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 -6.087671 3 H s 25 5.641688 2 H s - 39 -3.040731 3 H px 30 -2.865671 2 H px - 41 -1.375276 3 H pz 11 -1.341417 1 O px - 35 -1.283969 3 H s 32 1.222263 2 H pz - 26 1.199705 2 H s 8 -1.160984 1 O px - - Vector 20 Occ=0.000000D+00 E= 5.921594D-01 - MO Center= 4.8D-03, -6.5D-16, -4.5D-02, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 6.198675 2 H s 34 -6.106380 3 H s - 11 -2.264338 1 O px 30 -1.777791 2 H px - 39 -1.739974 3 H px 8 -0.987982 1 O px - 26 0.792535 2 H s 35 -0.781827 3 H s - 22 -0.617476 1 O d 1 32 0.610688 2 H pz - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.10436913 - - moments of inertia (a.u.) - ------------------ - 2.308630830296 0.000000000000 0.024446075076 - 0.000000000000 6.542962467379 0.000000000000 - 0.024446075076 0.000000000000 4.234331637083 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 - - 1 1 0 0 0.002192 -0.001552 -0.001552 0.005296 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 -0.712978 -0.378172 -0.378172 0.043365 - - 2 2 0 0 -3.413078 -3.807265 -3.807265 4.201452 - 2 1 1 0 0.000000 0.000000 0.000000 0.000000 - 2 1 0 1 -0.007731 0.007650 0.007650 -0.023030 - 2 0 2 0 -5.853361 -2.926681 -2.926681 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -4.861710 -3.462702 -3.462702 2.063693 - - Entering AOResponse driver routine - - --------------------------------------------------------------------------------- - - **************** - *** RESPONSE *** - **************** - - Response module for NWChem and dynamic CPKS solver - developed by J. Autschbach and coworkers, SUNY Buffalo - The methodology used in this program is described in - J. Chem. Phys. 123 (2005), 114103 - J. Chem. Phys. 122 (2005), 224115 - J. Chem. Phys. 122 (2005), 074105 - Comp. Lett. 3 (2007), 131-150 (contact JA for a copy) - Please cite this work in publications based on results - obtained with this code. Thank you! - For extension of response module to open shell - calculations please acknowledge: - F. Aquino, Northwestern University, Schatz Rsrch Group - The update to the methodology is described in - J. Phys. Chem. A 118 (2014) 517-525 - ++++++++++++++++++++++++++++++++++++++++++++++++++++++ - - ----------------------------------------------- - Solving response equations for perturbing field - ----------------------------------------------- - - number of frequencies: 1 - frequency in a.u.: 0.8855900E-01 - Perturbing field: electric - Using Dipole Length Gauge - - Applying DAMPING constant of 0.007000 a.u. - -(lstatic,omega,ncomp)=(F, 0.08855900, 2) - Setting up CPKS - with frequency omega = 0.08855900 a.u. - and a damping of 0.00700000 a.u. - - - NWChem Dynamic CPHF Module - -------------------------- - - - scftype = RHF - nclosed = 5 - nopen = 0 - variables = 720 - num. vecs = 3 - tolerance = 1.0D-04 - max. iter = 50 - - SCF residual: 7.463805687608142E-007 - - -Iterative solution of linear equations - No. of variables 360 - No. of equations 3 - Maximum subspace 33 - Convergence 1.0D-04 - Start time 200.4 - - - iter nsub residual time - ---- ------ -------- --------- - dft_CPHF2_read: failed to open./h2o_raman_1.aoresp_fiao_f1 -File ./h2o_raman_1.aoresp_fiao_f1 does not exist, proceed to generate (z1,Az1) - 1 3 6.79D+01 203.3 - 2 6 6.04D+01 207.9 - 3 9 8.63D+00 212.5 - 4 12 1.18D+00 217.1 - 5 15 7.41D-02 221.6 - 6 18 3.99D-03 226.2 - 7 21 1.95D-04 230.7 - 8 24 1.08D-05 235.2 - Electric Dipole Response Matrix (nonzero elements): - - 1 2 3 - 1 10.9066 0.0000 -0.0436 - 2 0.0000 10.0767 0.0000 - 3 -0.0436 0.0000 10.2277 - - DFT Linear Response polarizability / au - Frequency = 0.0885590 / au - Wavelength = 514.4971488 / nm - X Y Z - ----------------------------------------------- - X 10.9065588 0.0000000 -0.0435534 - Y 0.0000000 10.0766978 0.0000000 - Z -0.0435533 0.0000000 10.2277033 - ----------------------------------------------- - Eigenvalues = 10.9093417 10.0766978 10.2249205 - Isotropic = 10.4036533 - Anisotropic = 0.7693172 - ----------------------------------------------- - - Imaginary part: - - 1 2 3 - 1 0.0397 0.0000 -0.0005 - 2 0.0000 0.0961 0.0000 - 3 -0.0005 0.0000 0.0550 - - average: 10.4036533238247 + I 6.358313702230013E-002 - - Magnetic Dipole Response Matrix (nonzero elements): - Optical rotation tensor Beta - - 1 2 3 - 1 0.0000 0.4647 0.0000 - 2 0.7885 0.0000 0.0408 - 3 0.0000 -0.0336 0.0000 - - Imaginary part: - - 1 2 3 - 1 0.0000 -0.0399 0.0000 - 2 -0.0853 0.0000 -0.0043 - 3 0.0000 0.0031 0.0000 - average: -1.218650137912621E-008 + I 1.930870814890922E-008 - - Exiting AOResponse driver routine - ramanpolfile=./h2o_raman_1.ramanpol_0003-2 - ramanpol_read: failed to open ./h2o_raman_1.ramanpol_0003-2 - NWChem Property Module - ---------------------- - - - TDDFT h2o BP86/aug-cc-pVDZ - - - NWChem DFT Module - ----------------- - - - TDDFT h2o BP86/aug-cc-pVDZ - - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - O aug-cc-pVDZ 9 23 4s3p2d - H aug-cc-pVDZ 5 9 3s2p - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 3 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - This is a Direct SCF calculation. - AO basis - number of functions: 41 - number of shells: 19 - Convergence on energy requested: 1.00D-08 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Becke 1988 Exchange Functional 1.000 - Perdew 1981 Correlation Functional 1.000 local - Perdew 1986 Correlation Functional 1.000 non-local - - Grid Information - ---------------- - Grid used for XC integration: fine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 70 10.0 590 - H 0.35 60 12.0 590 - Grid pruning is: on - Number of quadrature shells: 190 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.0) DIIS - --------------- ------------------- --------------- - dE on: start N/A start - dE off: 2 iters N/A 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-11 - AO Gaussian exp screening on grid/accAOfunc: 18 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-09 - - - Loading old vectors from job with title : - -TDDFT h2o BP86/aug-cc-pVDZ - - Time after variat. SCF: 181.5 - Time prior to 1st pass: 181.5 - - Grid_pts file = ./h2o_raman_1.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 12 Max. recs in file = 90676 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.96 12957516 - Stack Space remaining (MW): 13.11 13106684 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4448937684 -8.55D+01 4.95D-04 3.41D-04 181.8 - d= 0,ls=0.0,diis 2 -76.4449287770 -3.50D-05 1.02D-04 2.22D-05 182.1 - d= 0,ls=0.0,diis 3 -76.4449307188 -1.94D-06 3.25D-05 4.43D-06 182.4 - d= 0,ls=0.0,diis 4 -76.4449312627 -5.44D-07 4.77D-06 6.57D-08 182.7 - d= 0,ls=0.0,diis 5 -76.4449312621 6.49D-10 2.51D-06 7.42D-08 183.0 - - - Total DFT energy = -76.444931262089 - One electron energy = -122.623149422951 - Coulomb energy = 46.446824676381 - Exchange-Corr. energy = -9.303258013284 - Nuclear repulsion energy = 9.034651497765 - - Numeric. integr. density = 10.000000127651 - - Total iterative time = 1.4s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.880501D+01 - MO Center= 3.6D-04, -8.2D-19, 1.2D-01, r^2= 1.5D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.004923 1 O s - - Vector 2 Occ=2.000000D+00 E=-9.323663D-01 - MO Center= 3.1D-03, 3.3D-17, -8.2D-02, r^2= 5.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.448977 1 O s 3 0.359806 1 O s - 24 0.214678 2 H s 33 0.209181 3 H s - - Vector 3 Occ=2.000000D+00 E=-4.828031D-01 - MO Center= -4.1D-03, 2.7D-17, -9.5D-02, r^2= 7.9D-01 + MO Center= -4.1D-03, -6.8D-17, -9.5D-02, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.516339 1 O px 24 0.361559 2 H s - 33 -0.360389 3 H s 8 0.150167 1 O px - - Vector 4 Occ=2.000000D+00 E=-3.473401D-01 - MO Center= -6.6D-04, -1.3D-16, 1.8D-01, r^2= 7.6D-01 + 33 -0.360390 3 H s 8 0.150167 1 O px + + Vector 4 Occ=2.000000D+00 E=-3.473398D-01 + MO Center= -6.6D-04, -8.6D-17, 1.8D-01, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.548511 1 O pz 3 0.336124 1 O s 10 0.289968 1 O pz 33 -0.211241 3 H s 24 -0.210164 2 H s 2 0.170891 1 O s - - Vector 5 Occ=2.000000D+00 E=-2.684448D-01 - MO Center= 5.0D-04, 8.9D-17, 7.6D-02, r^2= 7.3D-01 + + Vector 5 Occ=2.000000D+00 E=-2.684447D-01 + MO Center= 5.0D-04, 1.0D-16, 7.6D-02, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.632589 1 O py 9 0.415939 1 O py - - Vector 6 Occ=0.000000D+00 E=-3.189163D-02 - MO Center= -2.2D-02, 1.6D-16, -7.3D-01, r^2= 6.8D+00 + + Vector 6 Occ=0.000000D+00 E=-3.189186D-02 + MO Center= -2.2D-02, -9.9D-16, -7.3D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.535238 1 O s 35 -0.521820 3 H s - 26 -0.503426 2 H s 34 -0.349269 3 H s - 25 -0.341458 2 H s 3 0.308566 1 O s - 7 -0.177436 1 O pz 10 -0.163714 1 O pz - - Vector 7 Occ=0.000000D+00 E= 1.845946D-02 - MO Center= 3.0D-02, -5.9D-17, -7.7D-01, r^2= 1.2D+01 + 4 0.535270 1 O s 35 -0.521840 3 H s + 26 -0.503420 2 H s 34 -0.349285 3 H s + 25 -0.341464 2 H s 3 0.308569 1 O s + 7 -0.177435 1 O pz 10 -0.163715 1 O pz + + Vector 7 Occ=0.000000D+00 E= 1.845757D-02 + MO Center= 3.0D-02, 1.7D-16, -7.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 2.393148 2 H s 35 -2.375869 3 H s - 11 -0.549645 1 O px 25 0.505181 2 H s - 34 -0.497161 3 H s 5 -0.189729 1 O px - 8 -0.185056 1 O px - - Vector 8 Occ=0.000000D+00 E= 8.980839D-02 - MO Center= -6.9D-02, -2.3D-15, -8.4D-02, r^2= 1.1D+01 + 26 2.393215 2 H s 35 -2.375930 3 H s + 11 -0.549700 1 O px 25 0.505230 2 H s + 34 -0.497207 3 H s 5 -0.189723 1 O px + 8 -0.185062 1 O px + + Vector 8 Occ=0.000000D+00 E= 8.980738D-02 + MO Center= -6.9D-02, 5.5D-16, -8.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 3.284741 1 O s 13 -1.073536 1 O pz - 35 -0.971393 3 H s 25 -0.912891 2 H s - 26 -0.883240 2 H s 34 -0.884198 3 H s - 39 -0.335552 3 H px 30 0.326189 2 H px - 41 -0.268364 3 H pz 7 0.264573 1 O pz - + 4 3.284784 1 O s 13 -1.073530 1 O pz + 35 -0.971420 3 H s 25 -0.912903 2 H s + 26 -0.883222 2 H s 34 -0.884213 3 H s + 39 -0.335561 3 H px 30 0.326190 2 H px + 41 -0.268375 3 H pz 7 0.264572 1 O pz + Vector 9 Occ=0.000000D+00 E= 1.177559D-01 - MO Center= -2.5D-03, 3.0D-15, 2.5D-01, r^2= 5.9D+00 + MO Center= -2.5D-03, -8.5D-15, 2.5D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.262108 1 O py 9 -0.270965 1 O py + 12 1.262109 1 O py 9 -0.270965 1 O py 6 -0.259075 1 O py - - Vector 10 Occ=0.000000D+00 E= 1.237220D-01 - MO Center= -1.8D-01, -5.0D-16, 7.1D-02, r^2= 6.8D+00 + + Vector 10 Occ=0.000000D+00 E= 1.237218D-01 + MO Center= -1.8D-01, 7.9D-15, 7.1D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.255012 1 O pz 35 -0.696508 3 H s - 25 0.672280 2 H s 34 0.639135 3 H s - 3 -0.325504 1 O s 39 -0.243029 3 H px - 41 -0.240519 3 H pz - - Vector 11 Occ=0.000000D+00 E= 1.273941D-01 - MO Center= 2.4D-01, 3.6D-16, -7.0D-01, r^2= 7.3D+00 + 13 1.255006 1 O pz 35 -0.696680 3 H s + 25 0.672309 2 H s 34 0.639098 3 H s + 3 -0.325498 1 O s 39 -0.243061 3 H px + 41 -0.240556 3 H pz + + Vector 11 Occ=0.000000D+00 E= 1.273927D-01 + MO Center= 2.4D-01, -9.7D-17, -7.0D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 2.176424 2 H s 35 -2.010264 3 H s - 11 -0.801991 1 O px 32 0.503635 2 H pz - 30 -0.444025 2 H px 41 -0.425891 3 H pz - 5 0.367193 1 O px 39 -0.362909 3 H px - 34 -0.228710 3 H s 24 -0.190343 2 H s - - Vector 12 Occ=0.000000D+00 E= 1.747951D-01 - MO Center= -9.9D-03, 1.2D-15, 5.5D-01, r^2= 7.8D+00 + 26 2.176463 2 H s 35 -2.010231 3 H s + 11 -0.802072 1 O px 32 0.503656 2 H pz + 30 -0.444049 2 H px 41 -0.425880 3 H pz + 5 0.367190 1 O px 39 -0.362898 3 H px + 34 -0.228840 3 H s 24 -0.190345 2 H s + + Vector 12 Occ=0.000000D+00 E= 1.747936D-01 + MO Center= -9.9D-03, 3.7D-16, 5.5D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 2.793219 1 O px 34 2.237562 3 H s - 25 -2.207561 2 H s 35 2.105782 3 H s - 26 -2.094767 2 H s 8 0.279192 1 O px - 39 0.239951 3 H px 30 0.229952 2 H px - 24 -0.172713 2 H s 33 0.173215 3 H s - - Vector 13 Occ=0.000000D+00 E= 2.137917D-01 - MO Center= 4.3D-04, -2.4D-16, -1.3D-01, r^2= 4.9D+00 + 11 2.793202 1 O px 34 2.237585 3 H s + 25 -2.207570 2 H s 35 2.105696 3 H s + 26 -2.094680 2 H s 8 0.279202 1 O px + 39 0.239944 3 H px 30 0.229943 2 H px + 24 -0.172718 2 H s 33 0.173222 3 H s + + Vector 13 Occ=0.000000D+00 E= 2.137915D-01 + MO Center= 4.2D-04, 1.7D-15, -1.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 4.691673 1 O s 25 -2.231986 2 H s - 34 -2.196510 3 H s 13 -0.619360 1 O pz - 41 -0.489350 3 H pz 32 -0.476084 2 H pz - 26 -0.419796 2 H s 35 -0.419521 3 H s - 30 -0.248993 2 H px 39 0.244651 3 H px - - Vector 14 Occ=0.000000D+00 E= 2.671001D-01 - MO Center= -2.0D-02, -2.3D-15, -5.0D-01, r^2= 3.8D+00 + 4 4.691684 1 O s 25 -2.232000 2 H s + 34 -2.196518 3 H s 13 -0.619367 1 O pz + 41 -0.489350 3 H pz 32 -0.476080 2 H pz + 26 -0.419791 2 H s 35 -0.419521 3 H s + 30 -0.248988 2 H px 39 0.244653 3 H px + + Vector 14 Occ=0.000000D+00 E= 2.671002D-01 + MO Center= -2.0D-02, -2.1D-15, -5.0D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 -1.084894 3 H py 31 1.054889 2 H py - - Vector 15 Occ=0.000000D+00 E= 2.740571D-01 - MO Center= -4.5D-04, -1.3D-15, -1.2D-02, r^2= 5.1D+00 + 40 -1.084909 3 H py 31 1.054874 2 H py + + Vector 15 Occ=0.000000D+00 E= 2.740570D-01 + MO Center= -4.5D-04, -1.2D-15, -1.2D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 4.531081 1 O s 25 -2.285376 2 H s - 34 -2.244524 3 H s 13 -1.951820 1 O pz - 10 -0.640386 1 O pz 32 0.600885 2 H pz - 41 0.598408 3 H pz 39 -0.431774 3 H px - 30 0.424082 2 H px 26 -0.383068 2 H s - - Vector 16 Occ=0.000000D+00 E= 3.033228D-01 - MO Center= 1.8D-02, 7.8D-16, -2.9D-01, r^2= 4.4D+00 + 4 4.531066 1 O s 25 -2.285379 2 H s + 34 -2.244513 3 H s 13 -1.951817 1 O pz + 10 -0.640387 1 O pz 32 0.600884 2 H pz + 41 0.598411 3 H pz 39 -0.431777 3 H px + 30 0.424082 2 H px 26 -0.383070 2 H s + + Vector 16 Occ=0.000000D+00 E= 3.033229D-01 + MO Center= 1.8D-02, 3.1D-15, -2.9D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.272122 1 O py 31 -1.164703 2 H py - 40 -1.125986 3 H py 9 0.532678 1 O py - 6 0.172461 1 O py - - Vector 17 Occ=0.000000D+00 E= 4.315582D-01 - MO Center= 4.5D-03, -5.4D-17, -3.9D-01, r^2= 5.4D+00 + 12 1.272121 1 O py 31 -1.164716 2 H py + 40 -1.125972 3 H py 9 0.532678 1 O py + 6 0.172462 1 O py + + Vector 17 Occ=0.000000D+00 E= 4.315579D-01 + MO Center= 4.5D-03, 7.6D-17, -3.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 2.383010 1 O px 30 -1.686269 2 H px - 39 -1.670312 3 H px 32 -1.300650 2 H pz - 41 1.292553 3 H pz 26 -1.115548 2 H s - 35 1.115980 3 H s 8 0.323388 1 O px - 5 0.159560 1 O px - - Vector 18 Occ=0.000000D+00 E= 4.770380D-01 - MO Center= -1.6D-01, 1.4D-17, -6.8D-01, r^2= 5.0D+00 + 11 2.383012 1 O px 30 -1.686252 2 H px + 39 -1.670285 3 H px 32 -1.300657 2 H pz + 41 1.292564 3 H pz 26 -1.115539 2 H s + 35 1.115974 3 H s 8 0.323398 1 O px + 5 0.159563 1 O px + + Vector 18 Occ=0.000000D+00 E= 4.770377D-01 + MO Center= -1.6D-01, -1.3D-15, -6.8D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 4.950611 1 O s 34 -2.912152 3 H s - 3 2.323204 1 O s 25 -2.315419 2 H s - 39 -1.448526 3 H px 41 -1.212313 3 H pz - 30 1.097271 2 H px 32 -1.065763 2 H pz - 35 -0.659962 3 H s 26 -0.517534 2 H s - - Vector 19 Occ=0.000000D+00 E= 4.996176D-01 - MO Center= 1.5D-01, 5.3D-16, -5.5D-01, r^2= 4.9D+00 + 4 4.950593 1 O s 34 -2.912246 3 H s + 3 2.323203 1 O s 25 -2.315313 2 H s + 39 -1.448582 3 H px 41 -1.212330 3 H pz + 30 1.097211 2 H px 32 -1.065744 2 H pz + 35 -0.659975 3 H s 26 -0.517514 2 H s + + Vector 19 Occ=0.000000D+00 E= 4.996173D-01 + MO Center= 1.5D-01, 1.9D-15, -5.5D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 6.087625 2 H s 34 -5.641737 3 H s - 30 -3.040711 2 H px 39 -2.865696 3 H px - 32 1.375256 2 H pz 11 -1.341416 1 O px - 26 1.283959 2 H s 41 -1.222283 3 H pz - 35 -1.199716 3 H s 8 -1.160984 1 O px - - Vector 20 Occ=0.000000D+00 E= 5.921593D-01 - MO Center= -4.8D-03, 2.4D-16, -4.5D-02, r^2= 4.0D+00 + 25 6.087690 2 H s 34 -5.641700 3 H s + 30 -3.040749 2 H px 39 -2.865685 3 H px + 32 1.375269 2 H pz 11 -1.341398 1 O px + 26 1.283949 2 H s 41 -1.222253 3 H pz + 35 -1.199684 3 H s 8 -1.160985 1 O px + + Vector 20 Occ=0.000000D+00 E= 5.921592D-01 + MO Center= -4.8D-03, 1.3D-15, -4.5D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 -6.198659 3 H s 25 6.106402 2 H s - 11 -2.264339 1 O px 39 -1.777788 3 H px - 30 -1.739979 2 H px 8 -0.987983 1 O px - 35 -0.792534 3 H s 26 0.781830 2 H s - 22 -0.617476 1 O d 1 41 -0.610685 3 H pz - + 34 -6.198653 3 H s 25 6.106357 2 H s + 11 -2.264323 1 O px 39 -1.777783 3 H px + 30 -1.739967 2 H px 8 -0.987978 1 O px + 35 -0.792521 3 H s 26 0.781813 2 H s + 22 -0.617477 1 O d 1 41 -0.610680 3 H pz + center of mass -------------- @@ -5303,28 +5190,29 @@ TDDFT h2o BP86/aug-cc-pVDZ moments of inertia (a.u.) ------------------ - 2.308630829557 0.000000000000 -0.024446075228 - 0.000000000000 6.542962464855 0.000000000000 - -0.024446075228 0.000000000000 4.234331635298 - + 2.308630832367 0.000000000000 -0.024446075244 + 0.000000000000 6.542962476338 0.000000000000 + -0.024446075244 0.000000000000 4.234331643970 + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 - - 1 1 0 0 -0.002197 0.001549 0.001549 -0.005296 + 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 -0.002192 0.001552 0.001552 -0.005296 1 0 1 0 0.000000 0.000000 0.000000 0.000000 1 0 0 1 -0.712978 -0.378172 -0.378172 0.043365 - - 2 2 0 0 -3.413076 -3.807264 -3.807264 4.201452 - 2 1 1 0 0.000000 0.000000 0.000000 0.000000 - 2 1 0 1 0.007735 -0.007648 -0.007648 0.023030 - 2 0 2 0 -5.853359 -2.926680 -2.926680 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -4.861708 -3.462701 -3.462701 2.063693 - + + 2 2 0 0 -3.413078 -3.807265 -3.807265 4.201452 + 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 2 1 0 1 0.007731 -0.007649 -0.007649 0.023030 + 2 0 2 0 -5.853361 -2.926681 -2.926681 0.000000 + 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 0 2 -4.861710 -3.462702 -3.462702 2.063693 + + *** CALLING NEW AORESP DRIVER FOR CLOSED AND OPEN SHELLS *** Entering AOResponse driver routine @@ -5337,18 +5225,21 @@ TDDFT h2o BP86/aug-cc-pVDZ Response module for NWChem and dynamic CPKS solver developed by J. Autschbach and coworkers, SUNY Buffalo The methodology used in this program is described in + ChemPhysChem 12 (2011), 3224-3235 (main reference) J. Chem. Phys. 123 (2005), 114103 J. Chem. Phys. 122 (2005), 224115 J. Chem. Phys. 122 (2005), 074105 Comp. Lett. 3 (2007), 131-150 (contact JA for a copy) Please cite this work in publications based on results obtained with this code. Thank you! + For extension of response module to open shell calculations please acknowledge: F. Aquino, Northwestern University, Schatz Rsrch Group The update to the methodology is described in J. Phys. Chem. A 118 (2014) 517-525 - ++++++++++++++++++++++++++++++++++++++++++++++++++++++ + + ----------------------------------------------- Solving response equations for perturbing field @@ -5358,19 +5249,18 @@ TDDFT h2o BP86/aug-cc-pVDZ frequency in a.u.: 0.8855900E-01 Perturbing field: electric Using Dipole Length Gauge - + Applying DAMPING constant of 0.007000 a.u. - -(lstatic,omega,ncomp)=(F, 0.08855900, 2) + Setting up CPKS with frequency omega = 0.08855900 a.u. and a damping of 0.00700000 a.u. - + NWChem Dynamic CPHF Module -------------------------- - - + + scftype = RHF nclosed = 5 nopen = 0 @@ -5379,7 +5269,9 @@ TDDFT h2o BP86/aug-cc-pVDZ tolerance = 1.0D-04 max. iter = 50 - SCF residual: 5.971526649688886E-006 + Grid integrated density: 10.000000159034 + Requested integration accuracy: 0.10E-13 + SCF residual: 7.479521682356015E-007 Iterative solution of linear equations @@ -5387,21 +5279,22 @@ Iterative solution of linear equations No. of equations 3 Maximum subspace 33 Convergence 1.0D-04 - Start time 238.0 + Start time 44.5 iter nsub residual time ---- ------ -------- --------- dft_CPHF2_read: failed to open./h2o_raman_1.aoresp_fiao_f1 File ./h2o_raman_1.aoresp_fiao_f1 does not exist, proceed to generate (z1,Az1) - 1 3 6.79D+01 240.7 - 2 6 6.04D+01 245.2 - 3 9 8.63D+00 249.7 - 4 12 1.18D+00 254.1 - 5 15 7.41D-02 259.2 - 6 18 3.99D-03 263.8 - 7 21 1.95D-04 268.2 - 8 24 1.08D-05 272.5 + 1 3 6.79D+01 44.7 + 2 6 6.04D+01 44.9 + 3 9 8.63D+00 45.1 + 4 12 1.18D+00 45.3 + 5 15 7.41D-02 45.5 + 6 18 3.99D-03 45.7 + 7 21 1.95D-04 45.9 + 8 24 1.08D-05 46.1 + Electric Dipole Response Matrix (nonzero elements): 1 2 3 @@ -5414,65 +5307,544 @@ File ./h2o_raman_1.aoresp_fiao_f1 does not exist, proceed to generate (z1,Az1) Wavelength = 514.4971488 / nm X Y Z ----------------------------------------------- - X 10.9065582 0.0000000 0.0435501 - Y 0.0000000 10.0766981 0.0000000 - Z 0.0435501 0.0000000 10.2277031 + X 10.9065581 0.0000000 0.0435537 + Y 0.0000000 10.0766940 0.0000000 + Z 0.0435536 0.0000000 10.2277076 ----------------------------------------------- - Eigenvalues = 10.9093407 10.0766981 10.2249207 - Isotropic = 10.4036531 - Anisotropic = 0.7693160 + Eigenvalues = 10.9093410 10.0766940 10.2249247 + Isotropic = 10.4036532 + Anisotropic = 0.6281452 ----------------------------------------------- - + Imaginary part: 1 2 3 1 0.0397 0.0000 0.0005 - 2 0.0000 0.0961 0.0000 + 2 -0.0000 0.0961 -0.0000 3 0.0005 0.0000 0.0550 - - average: 10.4036531401619 + I 6.358323904958151E-002 - + + average: 10.4036532320893 + I 6.358318582769304E-002 + Magnetic Dipole Response Matrix (nonzero elements): Optical rotation tensor Beta 1 2 3 - 1 0.0000 0.4647 0.0000 - 2 0.7885 0.0000 -0.0408 - 3 0.0000 0.0336 0.0000 + 1 -0.0000 0.4647 -0.0000 + 2 0.7885 -0.0000 -0.0408 + 3 -0.0000 0.0336 -0.0000 + + Imaginary part: + 1 2 3 + 1 0.0000 -0.0399 -0.0000 + 2 -0.0853 -0.0000 0.0043 + 3 0.0000 -0.0031 -0.0000 + average: -3.496513692069355E-008 + I 4.722388620577888E-008 + + Exiting AOResponse driver routine + ramanpolfile= + ./h2o_raman_1.ramanpol_0003-2 + + + + ramanpol_read: failed to open ./h2o_raman_1.ramanpol_0003-2 + NWChem Property Module + ---------------------- + + + TDDFT h2o BP86/aug-cc-pVDZ + + + NWChem DFT Module + ----------------- + + + TDDFT h2o BP86/aug-cc-pVDZ + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O aug-cc-pVDZ 9 23 4s3p2d + H aug-cc-pVDZ 5 9 3s2p + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 41 + number of shells: 19 + Convergence on energy requested: 1.00D-08 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 1988 Exchange Functional 1.000 + Perdew 1981 Correlation Functional 1.000 local + Perdew 1986 Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: fine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 70 12.0 590 + H 0.35 60 15.0 590 + Grid pruning is: on + Number of quadrature shells: 190 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.0) DIIS + --------------- ------------------- --------------- + dE on: start N/A start + dE off: 2 iters N/A 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 18 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-09 + + + Loading old vectors from job with title : + +TDDFT h2o BP86/aug-cc-pVDZ + + Time after variat. SCF: 19.9 + Time prior to 1st pass: 19.9 + + Grid_pts file = ./h2o_raman_1.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 412275392 + + Grid integrated density: 10.000000159173 + Requested integration accuracy: 0.10E-13 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.07 13068302 + Stack Space remaining (MW): 13.11 13106684 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4448936769 -8.55D+01 4.95D-04 3.41D-04 20.0 + Grid integrated density: 10.000000159045 + Requested integration accuracy: 0.10E-13 + d= 0,ls=0.0,diis 2 -76.4449286351 -3.50D-05 1.02D-04 2.22D-05 20.0 + Grid integrated density: 10.000000159042 + Requested integration accuracy: 0.10E-13 + d= 0,ls=0.0,diis 3 -76.4449306075 -1.97D-06 3.25D-05 4.43D-06 20.0 + Grid integrated density: 10.000000159022 + Requested integration accuracy: 0.10E-13 + d= 0,ls=0.0,diis 4 -76.4449311503 -5.43D-07 4.77D-06 6.57D-08 20.1 + Grid integrated density: 10.000000159047 + Requested integration accuracy: 0.10E-13 + d= 0,ls=0.0,diis 5 -76.4449311496 6.45D-10 2.51D-06 7.42D-08 20.1 + + + Total DFT energy = -76.444931149643 + One electron energy = -122.623149286955 + Coulomb energy = 46.446824515057 + Exchange-Corr. energy = -9.303257881333 + Nuclear repulsion energy = 9.034651503588 + + Numeric. integr. density = 10.000000159047 + + Total iterative time = 0.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.880501D+01 + MO Center= -3.6D-04, 1.3D-19, 1.2D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.004923 1 O s + + Vector 2 Occ=2.000000D+00 E=-9.323662D-01 + MO Center= -3.1D-03, -8.2D-17, -8.2D-02, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.448977 1 O s 3 0.359806 1 O s + 33 0.214678 3 H s 24 0.209181 2 H s + + Vector 3 Occ=2.000000D+00 E=-4.828031D-01 + MO Center= 4.1D-03, 7.6D-17, -9.5D-02, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.516339 1 O px 24 0.360389 2 H s + 33 -0.361559 3 H s 8 0.150167 1 O px + + Vector 4 Occ=2.000000D+00 E=-3.473400D-01 + MO Center= 6.6D-04, -3.4D-17, 1.8D-01, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.548511 1 O pz 3 0.336124 1 O s + 10 0.289968 1 O pz 24 -0.211241 2 H s + 33 -0.210164 3 H s 2 0.170891 1 O s + + Vector 5 Occ=2.000000D+00 E=-2.684449D-01 + MO Center= -5.0D-04, -1.2D-16, 7.6D-02, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.632589 1 O py 9 0.415939 1 O py + + Vector 6 Occ=0.000000D+00 E=-3.189194D-02 + MO Center= 2.2D-02, 8.1D-16, -7.3D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.535269 1 O s 26 -0.521829 2 H s + 35 -0.503429 3 H s 25 -0.349281 2 H s + 34 -0.341468 3 H s 3 0.308569 1 O s + 7 -0.177435 1 O pz 10 -0.163716 1 O pz + + Vector 7 Occ=0.000000D+00 E= 1.845751D-02 + MO Center= -3.0D-02, 2.7D-16, -7.7D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -2.393210 3 H s 26 2.375933 2 H s + 11 -0.549699 1 O px 34 -0.505228 3 H s + 25 0.497210 2 H s 5 -0.189724 1 O px + 8 -0.185062 1 O px + + Vector 8 Occ=0.000000D+00 E= 8.980733D-02 + MO Center= 6.9D-02, 1.3D-15, -8.4D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.284784 1 O s 13 -1.073530 1 O pz + 26 -0.971402 2 H s 34 -0.912901 3 H s + 25 -0.884214 2 H s 35 -0.883241 3 H s + 30 0.335558 2 H px 39 -0.326192 3 H px + 32 -0.268371 2 H pz 7 0.264572 1 O pz + + Vector 9 Occ=0.000000D+00 E= 1.177559D-01 + MO Center= 2.5D-03, -6.8D-15, 2.5D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.262108 1 O py 9 -0.270965 1 O py + 6 -0.259075 1 O py + + Vector 10 Occ=0.000000D+00 E= 1.237218D-01 + MO Center= 1.8D-01, 7.6D-15, 7.1D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.255008 1 O pz 26 -0.696641 2 H s + 34 0.672303 3 H s 25 0.639105 2 H s + 3 -0.325499 1 O s 30 0.243053 2 H px + 32 -0.240549 2 H pz + + Vector 11 Occ=0.000000D+00 E= 1.273926D-01 + MO Center= -2.4D-01, -1.8D-15, -7.0D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -2.176457 3 H s 26 2.010253 2 H s + 11 -0.802075 1 O px 41 -0.503652 3 H pz + 39 -0.444045 3 H px 32 0.425886 2 H pz + 5 0.367192 1 O px 30 -0.362905 2 H px + 25 0.228839 2 H s 33 0.190343 3 H s + + Vector 12 Occ=0.000000D+00 E= 1.747936D-01 + MO Center= 9.9D-03, -3.3D-15, 5.5D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 2.793202 1 O px 25 -2.237581 2 H s + 34 2.207574 3 H s 26 -2.105696 2 H s + 35 2.094681 3 H s 8 0.279202 1 O px + 30 0.239943 2 H px 39 0.229945 3 H px + 24 -0.173221 2 H s 33 0.172718 3 H s + + Vector 13 Occ=0.000000D+00 E= 2.137915D-01 + MO Center= -4.3D-04, -6.1D-16, -1.3D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 4.691683 1 O s 34 -2.231997 3 H s + 25 -2.196518 2 H s 13 -0.619366 1 O pz + 32 -0.489348 2 H pz 41 -0.476082 3 H pz + 26 -0.419516 2 H s 35 -0.419795 3 H s + 39 0.248991 3 H px 30 -0.244650 2 H px + + Vector 14 Occ=0.000000D+00 E= 2.671001D-01 + MO Center= 2.0D-02, 8.5D-15, -5.0D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.084894 2 H py 40 -1.054889 3 H py + + Vector 15 Occ=0.000000D+00 E= 2.740570D-01 + MO Center= 4.5D-04, -4.0D-15, -1.2D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 4.531067 1 O s 34 -2.285372 3 H s + 25 -2.244521 2 H s 13 -1.951817 1 O pz + 10 -0.640387 1 O pz 32 0.598409 2 H pz + 41 0.600886 3 H pz 30 0.431776 2 H px + 39 -0.424084 3 H px 35 -0.383066 3 H s + + Vector 16 Occ=0.000000D+00 E= 3.033228D-01 + MO Center= -1.8D-02, -1.4D-15, -2.9D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.272122 1 O py 40 -1.164703 3 H py + 31 -1.125986 2 H py 9 0.532678 1 O py + 6 0.172461 1 O py + + Vector 17 Occ=0.000000D+00 E= 4.315578D-01 + MO Center= -4.5D-03, 9.5D-16, -3.9D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 2.383012 1 O px 39 -1.686248 3 H px + 30 -1.670289 2 H px 41 1.300658 3 H pz + 32 -1.292563 2 H pz 26 -1.115973 2 H s + 35 1.115541 3 H s 8 0.323398 1 O px + 5 0.159563 1 O px + + Vector 18 Occ=0.000000D+00 E= 4.770376D-01 + MO Center= 1.6D-01, -3.3D-17, -6.8D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 4.950600 1 O s 25 -2.912159 2 H s + 3 2.323206 1 O s 34 -2.315406 3 H s + 30 1.448532 2 H px 32 -1.212314 2 H pz + 39 -1.097264 3 H px 41 -1.065763 3 H pz + 26 -0.659959 2 H s 35 -0.517532 3 H s + + Vector 19 Occ=0.000000D+00 E= 4.996171D-01 + MO Center= -1.5D-01, -3.5D-16, -5.5D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 -6.087644 3 H s 25 5.641749 2 H s + 39 -3.040729 3 H px 30 -2.865710 2 H px + 41 -1.375250 3 H pz 11 -1.341397 1 O px + 35 -1.283939 3 H s 32 1.222274 2 H pz + 26 1.199694 2 H s 8 -1.160985 1 O px + + Vector 20 Occ=0.000000D+00 E= 5.921591D-01 + MO Center= 4.8D-03, -1.4D-15, -4.5D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 6.198636 2 H s 34 -6.106379 3 H s + 11 -2.264324 1 O px 30 -1.777780 2 H px + 39 -1.739971 3 H px 8 -0.987978 1 O px + 26 0.792519 2 H s 35 -0.781815 3 H s + 22 -0.617477 1 O d 1 32 0.610678 2 H pz + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.10436913 + + moments of inertia (a.u.) + ------------------ + 2.308630826623 0.000000000000 0.024446075058 + 0.000000000000 6.542962456415 0.000000000000 + 0.024446075058 0.000000000000 4.234331629792 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.002197 -0.001549 -0.001549 0.005296 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 -0.712978 -0.378172 -0.378172 0.043365 + + 2 2 0 0 -3.413076 -3.807264 -3.807264 4.201452 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 -0.007735 0.007648 0.007648 -0.023030 + 2 0 2 0 -5.853359 -2.926680 -2.926680 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -4.861709 -3.462701 -3.462701 2.063693 + + *** CALLING NEW AORESP DRIVER FOR CLOSED AND OPEN SHELLS *** + Entering AOResponse driver routine + + +-------------------------------------------------------------------------------- + + **************** + *** RESPONSE *** + **************** + + Response module for NWChem and dynamic CPKS solver + developed by J. Autschbach and coworkers, SUNY Buffalo + The methodology used in this program is described in + ChemPhysChem 12 (2011), 3224-3235 (main reference) + J. Chem. Phys. 123 (2005), 114103 + J. Chem. Phys. 122 (2005), 224115 + J. Chem. Phys. 122 (2005), 074105 + Comp. Lett. 3 (2007), 131-150 (contact JA for a copy) + Please cite this work in publications based on results + obtained with this code. Thank you! + + For extension of response module to open shell + calculations please acknowledge: + F. Aquino, Northwestern University, Schatz Rsrch Group + The update to the methodology is described in + J. Phys. Chem. A 118 (2014) 517-525 + + + + ----------------------------------------------- + Solving response equations for perturbing field + ----------------------------------------------- + + number of frequencies: 1 + frequency in a.u.: 0.8855900E-01 + Perturbing field: electric + Using Dipole Length Gauge + + Applying DAMPING constant of 0.007000 a.u. + + Setting up CPKS + with frequency omega = 0.08855900 a.u. + and a damping of 0.00700000 a.u. + + + NWChem Dynamic CPHF Module + -------------------------- + + + scftype = RHF + nclosed = 5 + nopen = 0 + variables = 720 + num. vecs = 3 + tolerance = 1.0D-04 + max. iter = 50 + + Grid integrated density: 10.000000159034 + Requested integration accuracy: 0.10E-13 + SCF residual: 5.978468648006112E-006 + + +Iterative solution of linear equations + No. of variables 360 + No. of equations 3 + Maximum subspace 33 + Convergence 1.0D-04 + Start time 47.0 + + + iter nsub residual time + ---- ------ -------- --------- + dft_CPHF2_read: failed to open./h2o_raman_1.aoresp_fiao_f1 +File ./h2o_raman_1.aoresp_fiao_f1 does not exist, proceed to generate (z1,Az1) + 1 3 6.79D+01 47.1 + 2 6 6.04D+01 47.3 + 3 9 8.63D+00 47.5 + 4 12 1.18D+00 47.7 + 5 15 7.41D-02 47.9 + 6 18 3.99D-03 48.1 + 7 21 1.95D-04 48.5 + 8 24 1.08D-05 48.7 + + Electric Dipole Response Matrix (nonzero elements): + + 1 2 3 + 1 10.9066 0.0000 -0.0436 + 2 -0.0000 10.0767 -0.0000 + 3 -0.0436 0.0000 10.2277 + + DFT Linear Response polarizability / au + Frequency = 0.0885590 / au + Wavelength = 514.4971488 / nm + X Y Z + ----------------------------------------------- + X 10.9065575 0.0000000 -0.0435505 + Y -0.0000000 10.0766942 -0.0000000 + Z -0.0435504 0.0000000 10.2277073 + ----------------------------------------------- + Eigenvalues = 10.9093400 10.0766942 10.2249248 + Isotropic = 10.4036530 + Anisotropic = 0.6281442 + ----------------------------------------------- + + Imaginary part: + + 1 2 3 + 1 0.0397 0.0000 -0.0005 + 2 0.0000 0.0961 0.0000 + 3 -0.0005 -0.0000 0.0550 + + average: 10.4036530339893 + I 6.358330047902216E-002 + + Magnetic Dipole Response Matrix (nonzero elements): + Optical rotation tensor Beta + + 1 2 3 + 1 -0.0000 0.4647 0.0000 + 2 0.7885 0.0000 0.0408 + 3 0.0000 -0.0336 -0.0000 + Imaginary part: 1 2 3 1 0.0000 -0.0399 0.0000 - 2 -0.0853 0.0000 0.0043 - 3 0.0000 -0.0031 0.0000 - average: -2.783991974667234E-008 + I 5.993302224773648E-008 - + 2 -0.0853 0.0000 -0.0043 + 3 -0.0000 0.0031 0.0000 + average: -3.497192889356973E-008 + I 3.667124812629211E-008 + Exiting AOResponse driver routine - Stepsize : 1.039806945830402E-002 + Stepsize : 1.039806945835075E-002 - 3786.71 REAL 28.888833 - 3786.71 IMAGINARY 0.003398 - 3786.71 TOTAL 28.892231 + 3785.25 REAL 28.889265 + 3785.25 IMAGINARY 0.003398 + 3785.25 TOTAL 28.892663 - Writing mini:./h2o_raman_1.raman_0007-0009_nblock + Writing mini: + ./h2o_raman_1.raman_0007-0009_nblock + + + Writing modecounter= 3 Showing rminfo: (start,last,rmmodes,nfreq,plot,width)=( 1, 9, 3, 1,normal , 20.00000000) -rminfo( 1)=( 1584.29167601, 1.67725472, 0.00027283, 1.67752755) -rminfo( 2)=( 3674.58823576, 114.86686041, 0.01376518, 114.88062559) -rminfo( 3)=( 3786.70822639, 28.88883256, 0.00339795, 28.89223052) +rminfo( 1)=( 1582.09902213, 1.67727541, 0.00027195, 1.67754737) +rminfo( 2)=( 3674.09306206, 114.87282560, 0.01376664, 114.88659224) +rminfo( 3)=( 3785.25104038, 28.88926456, 0.00339799, 28.89266255) Raman scattering data written to ./h2o_raman_1.normal - Task times cpu: 203.5s wall: 262.2s - - + Task times cpu: 14.4s wall: 22.2s + + NWChem Input Module ------------------- - - + + Summary of allocated global arrays ----------------------------------- No active global arrays @@ -5483,12 +5855,12 @@ rminfo( 3)=( 3786.70822639, 28.88883256, 0.00339795, 28.89223052) ------------------------------ create destroy get put acc scatter gather read&inc -calls: 8469 8474 1.49e+06 9.05e+05 3.80e+05 5474 0 7679 -number of processes/call 1.08e+00 1.10e+00 1.58e+00 2.76e+00 0.00e+00 -bytes total: 1.07e+09 5.19e+07 4.79e+08 4.79e+06 0.00e+00 6.14e+04 -bytes remote: 3.98e+08 1.51e+07 2.51e+08 -9.00e+06 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 765344 bytes - +calls: 8457 8462 1.70e+05 2.75e+05 3.22e+04 4826 0 1863 +number of processes/call 2.76e+00 1.25e+00 5.49e+00 0.00e+00 0.00e+00 +bytes total: 1.46e+08 1.60e+07 5.19e+07 4.80e+01 0.00e+00 1.49e+04 +bytes remote: 1.05e+08 7.72e+06 4.34e+07 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 160152 bytes + MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -5497,18 +5869,18 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 24 54 + maximum number of blocks 24 55 current total bytes 0 0 - maximum total bytes 1197480 79810728 - maximum total K-bytes 1198 79811 - maximum total M-bytes 2 80 - - + maximum total bytes 312656 79810744 + maximum total K-bytes 313 79811 + maximum total M-bytes 1 80 + + CITATION -------- Please cite the following reference when publishing results obtained with NWChem: - + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, E. Apra, T.L. Windus, W.A. de Jong @@ -5516,24 +5888,25 @@ MA usage statistics: solution for large scale molecular simulations" Comput. Phys. Commun. 181, 1477 (2010) doi:10.1016/j.cpc.2010.04.018 - - AUTHORS & CONTRIBUTORS - ---------------------- + + AUTHORS + ------- E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, - J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, W. Ma, - M. Klemm, O. Villa, F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, - M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, - R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, R. J. Harrison, - M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, - M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, - Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, - G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, - J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, - P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, - D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, - J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, + J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, + S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, + F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli, A. Marenich, + A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, + P.-D. Fan, A. Fonari, M. Williamson, R. J. Harrison, M. Dupuis, + D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, + B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, + T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, + G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, + K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, + T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, + E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, + R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. - Total times cpu: 210.5s wall: 272.6s + Total times cpu: 21.6s wall: 49.1s