Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 14H2O CONF198 water EM64L-G16RevC.01 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 42 70 70 476 (5D, 7F) 6-311+G(d,p) 120 120 C1[X(H28O14)] C1[X(H28O14)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 223.99160000000003 0 1 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2748,-1.1467,-4.0779;.7442,-3.4675,-.4066;.9982,-1.4279,-1.0916;-1.5512,1.3941,-2.1661;-1.7159,.4733,-1.88;1.0509,1.3907,-3.0674;1.1397,.5016,-3.4767;-.6335,1.3928,-2.5155;1.4876,1.2964,-2.2139;.793,-4.1241,.3212;1.7349,-4.2303,.4853;.6083,-2.1725,-1.6003;-.3514,-1.9583,-1.5781;.6705,1.9872,3.1088;.9463,2.4981,2.3208;-.2653,1.7795,2.9189;-.0771,-2.521,2.3853;.2481,-3.1066,1.6692;.583,-1.8089,2.4492;1.7332,-.3535,2.4381;2.65,-.3916,2.7286;1.3737,.513,2.7652;-1.4226,2.8873,-.014;-1.4983,2.333,-.8414;-1.9989,3.6474,-.1426;1.3437,.0807,-.197;1.5531,-.1043,.7479;.4419,.4206,-.1759;-1.8792,1.3763,2.1573;-2.6407,1.7131,2.6402;-1.7979,1.9479,1.3571;-2.2019,-1.2395,1.2783;-2.109,-.3159,1.5836;-1.4369,-1.7166,1.6759;1.2386,3.2374,.6555;.3015,3.2045,.3743;1.6243,2.4533,.2493;-1.9317,-1.2289,-1.3312;-2.6886,-1.695,-1.6999;2.2238,-1.277,-4.1694;-2.0534,-1.2426,-.3398;1.0482,-1.5944,-3.2355; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6520714/Gau-272695.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6520714/" chk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF198/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 14H2O CONF198 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 2 2 3 3 4 4 4 5 6 6 6 10 10 12 12 13 14 14 14 15 16 17 17 17 19 20 20 20 23 23 23 23 26 26 29 29 29 32 32 32 35 35 38 38 7 40 42 10 12 12 26 5 8 24 38 7 8 9 11 18 13 42 38 15 16 22 35 29 18 19 34 20 21 22 27 24 25 31 36 27 28 30 31 33 33 34 41 36 37 39 41 1.7598 0.9623 0.9805 0.9813 1.7665 0.9825 1.7876 0.9782 0.982 1.6245 1.8015 0.9828 1.7725 0.9634 0.962 1.7746 0.9836 1.7893 1.7579 0.9788 0.9772 1.6691 1.8453 1.8296 0.9806 0.973 1.7319 1.8551 0.9625 0.9935 1.718 0.9987 0.9626 1.7039 1.7955 0.9853 0.9639 0.9625 0.9868 1.8015 0.9772 0.9854 1.6249 0.9789 0.9636 0.9624 0.9988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 7 7 40 5 5 8 7 7 8 2 2 11 2 2 2 3 3 13 15 15 16 18 18 19 19 19 19 21 21 22 24 24 24 25 25 31 3 3 27 16 16 16 30 30 31 33 33 34 15 15 36 5 5 5 13 13 39 1 1 1 4 4 4 6 6 6 10 10 10 12 12 12 12 12 12 14 14 14 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 29 29 29 32 32 32 35 35 35 38 38 38 38 38 38 40 42 42 8 24 24 8 9 9 11 18 18 3 13 42 13 42 42 16 22 22 19 34 34 21 22 27 22 27 27 25 31 36 31 36 36 27 28 28 30 31 33 31 33 33 34 41 41 36 37 37 13 39 41 39 41 41 103.5948 96.6841 104.3436 105.0827 108.1199 105.1006 102.5079 103.8558 98.917 104.4247 99.4691 103.551 100.0915 102.6766 146.6682 102.153 97.5117 100.9612 102.9723 100.1689 100.1199 105.0719 103.8061 102.6843 123.9025 117.2536 93.1356 106.2491 113.7367 99.1741 106.389 110.1148 110.489 114.2684 117.6706 97.7493 111.2548 97.3386 104.1281 114.3233 97.8874 116.8788 105.6281 112.8012 107.2385 104.9375 107.7099 109.2684 95.4026 96.7695 103.5756 103.9816 115.7938 109.2588 116.8859 104.0784 106.1333 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 10 12 4 1 4 12 14 14 10 17 14 4 20 23 29 17 23 32 1 10 12 4 1 4 12 14 14 10 17 14 4 20 23 29 17 23 32 1 2 3 5 7 8 13 15 16 18 19 22 24 27 31 33 34 36 41 42 2 3 5 7 8 13 15 16 18 19 22 24 27 31 33 34 36 41 42 12 26 38 6 6 38 35 29 17 20 20 23 26 29 32 32 35 38 12 12 26 38 6 6 38 35 29 17 20 20 23 26 29 32 32 35 38 12 14 4 1 3 2 6 2 1 4 1 4 11 2 2 1 1 1 2 4 14 4 1 3 2 6 2 1 4 1 4 11 2 2 1 1 1 2 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 174.7378 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 168.3096 178.2266 175.291 178.7942 171.3023 171.1076 167.2455 177.5446 175.9585 172.1285 177.489 181.3639 175.3977 179.2644 179.9985 177.2247 179.189 173.0387 181.6089 174.7902 177.715 180.456 182.4313 190.9193 172.8359 184.4227 179.1817 175.406 179.6732 178.4557 173.2239 173.2277 178.1169 181.2901 188.7752 181.8007 184.5742 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 40 40 42 42 7 7 7 40 40 40 5 5 24 24 5 5 5 8 8 8 8 8 8 24 24 24 11 11 11 18 18 18 2 2 11 11 2 2 13 13 42 42 2 2 2 3 3 3 42 42 42 15 15 15 16 16 16 15 15 15 22 22 22 16 16 22 22 18 18 18 34 34 34 18 18 19 19 19 19 21 21 22 22 24 24 24 25 25 25 36 36 36 24 24 25 25 31 31 16 16 30 30 31 31 33 33 33 34 34 34 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 29 29 29 29 29 29 32 32 32 32 32 32 6 6 6 6 12 12 12 12 12 12 6 6 6 6 23 23 23 23 23 23 38 38 38 38 38 38 12 12 12 12 12 12 17 17 17 17 26 26 26 26 26 26 38 38 38 38 38 38 38 38 38 20 20 20 20 20 20 29 29 29 29 29 29 35 35 35 35 20 20 20 20 20 20 32 32 32 32 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 35 35 35 35 35 35 32 32 32 32 32 32 38 38 38 38 38 38 8 9 8 9 2 3 13 2 3 13 7 9 7 9 25 31 36 25 31 36 13 39 41 13 39 41 3 13 42 3 13 42 19 34 19 34 27 28 27 28 27 28 5 39 41 5 39 41 5 39 41 19 21 27 19 21 27 30 31 33 30 31 33 36 37 36 37 21 22 27 21 22 27 33 41 33 41 3 28 3 28 3 28 16 30 33 16 30 33 16 30 33 15 37 15 37 15 37 34 41 34 41 34 41 5 13 39 5 13 39 -165.1313 -63.5195 -58.9941 42.6177 -149.903 -30.4777 72.8287 -45.3737 74.0515 177.358 35.1435 -71.1163 148.4032 42.1433 -130.4179 -5.2874 100.6078 118.2811 -116.5883 -10.6932 4.9717 -124.5845 115.1505 -106.0224 124.4215 4.1565 -63.0168 -167.4464 57.0232 42.8076 -61.6219 162.8477 -62.1033 44.8221 45.2692 152.1946 -1.5798 -108.2494 102.5134 -4.1562 -155.825 97.5053 152.4265 -77.8687 39.9027 51.0736 -179.2216 -61.4502 -47.3128 82.3919 -159.8367 -126.295 86.6882 -30.5568 -21.7647 -168.7815 73.9735 -117.0319 -6.7048 104.7013 141.9753 -107.6976 3.7084 7.0 -96.8583 108.1757 4.3175 -69.7371 152.284 51.2905 -176.7195 45.3015 -55.6919 -138.2462 -23.3008 -29.0501 85.8953 -30.6083 71.5966 99.3325 -158.4626 -148.4961 -46.2912 123.162 -119.298 3.6259 -115.3606 2.1794 125.1033 9.1636 126.7036 -110.3724 -122.7501 -25.7042 112.8463 -150.1078 -9.2017 87.8442 12.3513 -103.4804 -123.0865 121.0818 120.6599 4.8282 -2.3142 107.6741 -128.2052 -115.3712 -5.3829 118.7378 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 490 A 476 A 728 490 1290.0075995483 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 476 RedAO= T EigKep= 1.23D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Berny optimization. local minimum Step number 32 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00088 0.00127 0.00188 0.00238 0.00261 0.00309 0.00327 0.00341 0.00354 0.00427 0.00435 0.00517 0.00539 0.00615 0.00651 0.00707 0.00772 0.00831 0.00915 0.01197 0.01323 0.01377 0.01640 0.01761 0.01866 0.02268 0.02367 0.02545 0.02863 0.03000 0.03036 0.03140 0.03354 0.03464 0.03572 0.03730 0.03843 0.03997 0.04139 0.04193 0.04231 0.04379 0.04500 0.04597 0.04619 0.04843 0.04995 0.05046 0.05176 0.05213 0.05383 0.05470 0.05587 0.05680 0.05692 0.05773 0.05841 0.05920 0.06048 0.06081 0.06141 0.06243 0.06276 0.06379 0.06602 0.06707 0.06747 0.06784 0.06914 0.06923 0.07040 0.07093 0.07208 0.07338 0.07408 0.07602 0.07660 0.07706 0.07959 0.08147 0.08265 0.08522 0.08842 0.08934 0.09018 0.09253 0.09665 0.10004 0.10634 0.11510 0.13052 0.17281 0.41037 0.42747 0.43095 0.45127 0.46371 0.47149 0.47824 0.48201 0.48818 0.49046 0.49392 0.49605 0.50092 0.50228 0.50590 0.50714 0.51026 0.51280 0.52636 0.54006 0.54712 0.54936 0.54945 0.54960 0.54987 0.55010 0.55326 0.57462 -1.60841039e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 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-0.16426 2.08590 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000006 0.001733 0.000364 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.043004e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 2 2 3 3 4 4 4 5 6 6 6 10 10 12 12 13 14 14 14 15 16 17 17 17 19 20 20 20 23 23 23 23 26 26 29 29 29 32 32 32 35 35 38 38 7 40 42 10 12 12 26 5 8 24 38 7 8 9 11 18 13 42 38 15 16 22 35 29 18 19 34 20 21 22 27 24 25 31 36 27 28 30 31 33 33 34 41 36 37 39 41 1.8412 0.9651 0.9838 0.9842 1.7792 0.9807 1.8499 0.9802 0.9819 1.7124 1.817 0.9798 1.8231 0.9727 0.965 1.8099 0.9828 1.7913 1.8038 0.9805 0.9791 1.7457 1.867 1.8508 0.9812 0.9769 1.7821 1.8327 0.9649 0.9897 1.7724 0.9923 0.965 1.7527 1.8391 0.9847 0.968 0.9655 0.9861 1.8034 0.9803 0.9844 1.6977 0.9795 0.9731 0.9649 0.9929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 7 7 40 5 5 8 7 7 8 2 2 11 2 2 2 3 3 13 15 15 16 18 18 19 19 19 19 21 21 22 24 24 24 25 25 31 3 3 27 16 16 16 30 30 31 33 33 34 15 15 36 5 5 5 13 13 39 1 1 1 4 4 4 6 6 6 10 10 10 12 12 12 12 12 12 14 14 14 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 29 29 29 32 32 32 35 35 35 38 38 38 38 38 38 40 42 42 8 24 24 8 9 9 11 18 18 3 13 42 13 42 42 16 22 22 19 34 34 21 22 27 22 27 27 25 31 36 31 36 36 27 28 28 30 31 33 31 33 33 34 41 41 36 37 37 13 39 41 39 41 41 112.0341 90.5403 105.1593 105.065 109.4681 104.0474 102.8213 104.1923 92.2384 105.1688 99.4019 111.4697 99.4154 105.1797 139.4693 102.392 100.428 104.5457 102.6022 98.4374 103.381 105.5421 104.7959 102.7111 125.1626 118.0025 85.8727 106.6711 120.3004 96.2206 106.3606 111.9159 105.0943 118.1544 121.423 93.0429 110.8623 94.5192 104.5341 117.7416 100.9191 111.6358 105.8092 112.5946 106.6491 105.7265 112.4615 112.394 97.5338 92.0458 102.7149 98.7184 118.7927 107.3433 122.0308 101.738 106.3726 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 10 12 4 1 4 12 14 14 10 17 14 4 20 23 29 17 23 32 1 10 12 4 1 4 12 14 14 10 17 14 4 20 23 29 17 23 32 2 3 5 7 8 13 15 16 18 19 22 24 27 31 33 34 36 41 42 2 3 5 7 8 13 15 16 18 19 22 24 27 31 33 34 36 41 12 26 38 6 6 38 35 29 17 20 20 23 26 29 32 32 35 38 12 12 26 38 6 6 38 35 29 17 20 20 23 26 29 32 32 35 38 14 4 1 3 2 6 2 1 4 1 4 11 2 2 1 1 1 2 4 14 4 1 3 2 6 2 1 4 1 4 11 2 2 1 1 1 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 173.7505 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 168.5169 178.8751 170.6716 176.7123 169.8817 167.9741 166.8505 176.3131 177.2929 168.4496 175.8543 184.3674 173.6592 179.3386 180.39 171.8679 177.5678 170.7355 183.1314 170.873 176.7841 184.4287 185.8003 193.0039 171.8189 187.0204 176.0469 173.5064 179.631 176.3735 169.085 174.6194 180.3643 179.191 190.622 183.6726 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 40 40 42 42 7 7 7 40 40 40 5 5 24 24 5 5 5 8 8 8 8 8 8 24 24 24 11 11 11 18 18 18 2 2 11 11 2 2 13 13 42 42 2 2 2 3 3 3 42 42 42 15 15 15 16 16 16 15 15 15 22 22 22 16 16 22 22 18 18 18 34 34 34 18 18 19 19 19 19 21 21 22 22 24 24 24 25 25 25 36 36 36 24 24 25 25 31 31 16 16 30 30 31 31 33 33 33 34 34 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 29 29 29 29 29 29 32 32 32 32 32 6 6 6 6 12 12 12 12 12 12 6 6 6 6 23 23 23 23 23 23 38 38 38 38 38 38 12 12 12 12 12 12 17 17 17 17 26 26 26 26 26 26 38 38 38 38 38 38 38 38 38 20 20 20 20 20 20 29 29 29 29 29 29 35 35 35 35 20 20 20 20 20 20 32 32 32 32 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 35 35 35 35 35 35 32 32 32 32 32 32 38 38 38 38 38 8 9 8 9 2 3 13 2 3 13 7 9 7 9 25 31 36 25 31 36 13 39 41 13 39 41 3 13 42 3 13 42 19 34 19 34 27 28 27 28 27 28 5 39 41 5 39 41 5 39 41 19 21 27 19 21 27 30 31 33 30 31 33 36 37 36 37 21 22 27 21 22 27 33 41 33 41 3 28 3 28 3 28 16 30 33 16 30 33 16 30 33 15 37 15 37 15 37 34 41 34 41 34 41 5 13 39 5 13 -173.9693 -80.2562 -68.6233 25.0898 -139.035 -22.7942 81.8554 -27.8077 88.4331 -166.9173 49.026 -55.6123 162.378 57.7398 -128.4743 3.7691 101.8429 120.5496 -107.207 -9.1332 -1.6439 -135.9534 103.199 -111.7583 113.9322 -6.9155 -78.8618 176.2709 39.0492 35.5893 -69.278 153.5003 -63.9332 43.4513 46.6712 154.0557 11.9668 -93.7162 118.1733 12.4904 -136.1374 118.1797 153.6472 -73.1014 45.182 53.208 -173.5406 -55.2572 -48.3095 84.9419 -156.7747 -120.2219 87.2081 -35.2927 -16.1718 -168.7418 68.7574 -124.204 -10.9512 99.6544 136.4297 -110.3176 0.288 17.841 -84.8041 121.7465 19.1014 -67.2509 151.1831 57.0335 -175.5111 42.9229 -51.2266 -140.1719 -16.7836 -29.9764 93.4119 -39.9429 58.708 89.8457 -171.5035 -157.8146 -59.1638 118.1176 -118.367 3.4022 -116.2562 7.2593 129.0285 11.6749 135.1904 -103.0404 -127.5297 -35.1116 110.9487 -156.6332 -14.9673 77.4508 12.2675 -110.585 -122.9549 114.1925 121.5055 -1.347 6.6207 108.6703 -122.3981 -111.4421 -9.3924 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0452236813 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2748,-1.1467,-4.0779;.7442,-3.4675,-.4066;.9982,-1.4279,-1.0916;-1.5512,1.3941,-2.1661;-1.7159,.4733,-1.88;1.0509,1.3907,-3.0674;1.1397,.5016,-3.4767;-.6335,1.3928,-2.5155;1.4877,1.2964,-2.2139;.793,-4.124,.3212;1.7349,-4.2303,.4853;.6083,-2.1725,-1.6003;-.3514,-1.9583,-1.5781;.6705,1.9872,3.1088;.9463,2.4981,2.3208;-.2653,1.7795,2.9189;-.0771,-2.521,2.3853;.2481,-3.1066,1.6692;.583,-1.8089,2.4492;1.7332,-.3535,2.4381;2.65,-.3916,2.7286;1.3737,.513,2.7652;-1.4226,2.8873,-.014;-1.4983,2.333,-.8414;-1.9989,3.6474,-.1426;1.3437,.0807,-.197;1.5531,-.1043,.7479;.4419,.4206,-.1759;-1.8792,1.3763,2.1573;-2.6407,1.7131,2.6402;-1.7979,1.9479,1.3571;-2.2019,-1.2395,1.2783;-2.109,-.3159,1.5836;-1.4369,-1.7166,1.6759;1.2386,3.2374,.6555;.3015,3.2044,.3743;1.6243,2.4533,.2493;-1.9317,-1.2289,-1.3312;-2.6886,-1.6951,-1.6999;2.2238,-1.277,-4.1694;-2.0534,-1.2426,-.3398;1.0482,-1.5944,-3.2355; 0.000000 4.375699 0.000000 3.012274 2.166543 0.000000 4.254100 5.656876 3.951935 0.000000 4.049715 4.873742 3.406294 0.978213 0.000000 2.740425 5.547710 3.442588 2.753790 3.147577 0.000000 1.759775 5.033562 3.071163 3.123317 3.271861 0.982798 0.000000 3.540060 5.474335 3.556159 0.981974 1.555984 1.772518 2.205055 0.000000 3.080432 5.149218 2.986806 3.040778 3.324460 0.963439 1.532193 2.144630 0.000000 5.333727 0.981301 3.050766 6.490864 5.681114 6.477794 5.995094 6.365275 6.024156 0.000000 5.526616 1.535819 3.298914 7.032943 6.294978 6.684762 6.200286 6.799508 6.155619 0.962011 0.000000 2.763205 1.766490 0.982459 4.207658 3.532807 3.878811 3.309770 3.884725 3.630880 2.744893 3.139009 0.000000 3.090721 2.202373 1.529538 3.608894 2.804632 3.924391 3.446688 3.491181 3.792064 3.099503 3.711068 0.983564 0.000000 7.863581 6.489813 5.423453 5.754257 5.733627 6.216606 6.767290 5.803954 5.429142 6.718160 6.831814 6.283517 6.211145 0.000000 7.371381 6.562692 5.202044 5.252494 5.369765 5.501883 6.134756 5.206484 4.722355 6.919224 7.018779 6.107731 6.061827 0.978770 0.000000 7.738923 6.293597 5.288507 5.259203 5.180725 6.141671 6.671691 5.460577 5.445346 6.536067 6.785364 6.066696 5.848235 0.977158 1.530431 0.000000 6.744641 3.060251 3.800029 6.181935 5.463007 6.804901 6.706768 6.296453 6.178493 2.754557 3.132907 4.059099 4.012540 4.626703 5.122823 4.337556 0.000000 6.158352 2.164561 3.317065 6.180899 5.410184 6.580772 6.347864 6.207550 6.000134 1.774649 2.207915 3.419353 3.496143 5.310165 5.685530 5.069446 0.980552 0.000000 6.597029 3.306433 3.585375 6.009537 5.406942 6.394524 6.384775 6.031470 5.675014 3.151605 3.323722 4.065849 4.136945 3.854007 4.324253 3.717089 0.973036 1.550638 0.000000 6.580112 4.332139 3.762073 5.919412 5.587991 5.815370 6.005713 5.760939 4.941977 4.425216 4.340871 4.569739 4.801098 2.656739 2.960529 2.962234 2.824531 3.221207 1.855105 0.000000 6.984976 4.787777 4.289060 6.692993 6.406883 6.271146 6.448616 6.439352 5.350513 4.814119 4.539354 5.106775 5.478171 3.118008 3.379239 3.639901 3.476984 3.776602 2.521845 0.962500 0.000000 7.042204 5.128458 4.333918 5.800715 5.578952 5.907093 6.246297 5.717337 5.041570 5.273799 5.275188 5.182183 5.286523 1.669106 2.078643 2.076995 3.384432 3.945849 2.473155 0.993518 1.564812 0.000000 6.329652 6.725526 5.063824 2.622474 3.065144 4.204888 4.924104 3.018844 3.979887 7.360682 7.802510 5.678225 5.203236 3.865588 3.348833 3.341963 6.067683 6.446027 5.669546 5.145320 5.904124 4.602187 0.000000 5.502182 6.234091 4.521020 1.624533 2.141138 3.513086 4.154277 2.105838 3.445894 6.949427 7.435761 5.031233 4.502614 4.519593 4.000377 3.995807 5.999380 6.240370 5.684597 5.330527 6.113608 4.956583 0.998735 0.000000 7.013376 7.629984 5.970108 3.061358 3.629485 4.790452 5.555428 3.546542 4.687565 8.270734 8.740376 6.541692 6.016557 4.522575 4.008018 3.983455 6.937818 7.344978 6.569250 6.049476 6.794852 5.445587 0.962557 1.570506 0.000000 4.071024 3.604650 1.787639 3.739312 3.513940 3.168805 3.312942 3.317539 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1.929337 4.269791 4.573088 2.810164 3.024135 3.716854 3.321804 3.689654 3.697699 3.686704 3.171229 2.744390 3.378123 2.964556 3.845009 3.574666 4.791890 0.000000 5.037316 3.676936 2.385205 4.503164 4.271618 3.761337 4.113247 4.108921 2.793221 4.120916 4.332849 3.324222 3.629947 3.223242 3.007986 3.335642 3.166199 3.269964 2.456178 1.772410 2.407938 2.121586 4.374101 4.279647 5.330476 0.984722 0.000000 4.632194 3.777810 2.154375 3.090351 2.801783 3.210627 3.618461 2.903329 2.403451 4.396300 4.879314 2.966227 2.861982 3.555267 3.253698 3.277676 3.510592 3.632290 3.138128 3.030235 3.837032 3.079020 3.216887 2.940055 4.173273 0.968019 1.544402 0.000000 7.583070 6.217587 5.170453 4.455428 4.294555 5.809225 6.431393 4.853568 5.182631 6.535073 7.174133 5.805503 5.373034 2.808435 3.030430 1.850804 4.443457 5.132856 4.223625 4.201285 5.081829 3.595064 2.732220 3.223638 3.333478 3.943562 3.944075 3.143464 0.000000 8.437799 7.011801 6.068776 5.072702 4.922059 6.667972 7.298064 5.583537 6.091098 7.280633 7.959744 6.650176 6.147226 3.419130 3.734815 2.453826 5.087351 5.831675 4.955769 5.023346 5.883430 4.372493 3.207753 3.775721 3.577982 4.904494 4.895979 4.083395 0.965500 0.000000 7.148647 6.380773 5.042999 3.715396 3.727966 5.183423 5.870296 4.134871 4.669321 6.831929 7.461739 5.691990 5.236984 3.080699 2.986249 2.255942 5.035096 5.606190 4.767623 4.572684 5.428623 3.971202 1.752669 2.314012 2.366254 3.768437 3.978493 2.967942 0.986095 1.556704 0.000000 6.411413 4.071680 3.806661 4.360595 3.636412 5.708806 5.922367 4.744562 5.063430 4.296919 5.126021 4.055426 3.480219 4.603153 4.840756 3.870710 2.766403 3.161732 3.134603 4.219007 5.165581 4.246231 4.360115 4.176842 5.114374 3.635841 3.711710 2.818655 2.783588 3.279910 3.204647 0.000000 6.723375 4.754825 4.132421 4.196467 3.654207 5.595686 5.967222 4.602828 4.936290 5.024028 5.778233 4.560958 4.036168 3.838222 4.081409 3.023069 3.181927 3.738537 3.296244 3.996767 4.960395 3.802311 3.636042 3.639679 4.374962 3.508224 3.557599 2.624721 1.803386 2.349965 2.289888 0.980256 0.000000 6.385492 3.510193 3.533498 4.916224 4.201426 5.805733 5.974352 5.131499 5.053942 3.594029 4.362675 3.830542 3.465726 4.412008 4.728513 3.826702 1.782058 2.243101 2.212761 3.529486 4.435813 3.717473 4.907117 4.759924 5.740283 3.400963 3.260230 2.774717 3.197109 3.788095 3.718766 0.984423 1.566238 0.000000 6.229649 6.560037 4.689816 4.203209 4.621913 3.650104 4.550415 3.847528 3.111093 7.149424 7.414194 5.608611 5.658687 2.826798 1.866965 3.073482 5.914128 6.243518 5.200527 3.970859 4.384147 3.438915 2.801186 3.172298 3.458310 2.937765 3.129953 3.028215 3.833714 4.608667 3.310302 5.344019 4.685182 5.383522 0.000000 6.265035 6.666542 4.775655 3.569277 4.046077 3.668397 4.585426 3.404585 3.247524 7.290105 7.670602 5.620981 5.502399 3.067535 2.219107 3.011206 6.007846 6.366614 5.412554 4.447493 5.010852 3.880106 1.839069 2.305897 2.482715 3.136637 3.492484 2.939750 3.309859 4.018103 2.606958 4.976326 4.263395 5.190715 0.979472 0.000000 5.420714 5.629597 3.751224 3.855953 4.137329 3.033029 3.843489 3.393629 2.327523 6.240330 6.484408 4.686882 4.810526 2.967256 2.135930 3.175556 5.220267 5.447219 4.520409 3.391061 3.842882 3.071496 3.041500 3.157284 3.852993 2.005694 2.269349 2.261668 3.846229 4.731231 3.409517 4.835726 4.316553 4.786656 0.973102 1.525076 0.000000 4.394384 3.697593 2.959981 2.796019 1.816988 4.350617 4.264145 3.173029 4.093311 4.391118 5.208313 2.761127 1.803831 6.237447 6.064717 5.639587 4.508095 4.317909 4.806044 5.635530 6.486948 5.827765 4.452640 3.713241 5.116593 3.669946 4.319034 3.032425 4.520042 5.110042 4.331210 2.688824 3.186179 3.182508 5.698138 5.249093 5.054769 0.000000 4.923875 4.209814 3.804694 3.383124 2.433412 5.160286 5.003025 3.881322 4.991620 4.825584 5.693020 3.437027 2.455866 7.065540 6.936870 6.405121 5.085564 4.871906 5.513340 6.494898 7.357384 6.689771 5.113105 4.363616 5.672880 4.630921 5.253155 3.978942 5.122342 5.585914 4.965724 3.140034 3.728432 3.716080 6.600868 6.093057 5.993547 0.964948 0.000000 0.965092 4.521723 3.462460 5.162555 5.024498 3.323534 2.377935 4.387917 3.567254 5.409255 5.382765 3.209879 3.789997 8.328109 7.770473 8.334803 7.055799 6.399402 6.889183 6.887785 7.157348 7.427249 7.215307 6.442636 7.910418 4.673422 5.332013 5.187234 8.245586 9.133876 7.849290 7.072343 7.394129 6.936837 6.644471 6.804958 5.812077 5.223700 5.770208 0.000000 5.098015 3.640370 3.075354 3.224652 2.315804 4.760984 4.806248 3.632431 4.328097 4.180113 5.038168 3.067301 2.229000 5.571333 5.528554 4.916965 3.758072 3.733560 4.093799 5.031247 5.931916 5.175093 4.245096 3.689462 4.963872 3.467216 3.940646 2.700960 3.764187 4.336111 3.750518 1.697747 2.261619 2.263819 5.456423 5.018799 4.846054 0.992924 1.567539 5.863777 0.000000 0.983810 3.349471 2.192330 4.100013 3.752560 2.931559 2.095703 3.480305 2.951418 4.311904 4.516790 1.791289 2.249223 7.372006 6.910806 7.244929 5.793876 5.172411 5.733039 5.978709 6.416877 6.493806 6.188539 5.393283 6.932985 3.662488 4.377366 3.988003 6.965415 7.824141 6.632008 5.584461 5.966313 5.498868 5.977083 6.009323 5.104051 3.709532 4.283140 1.547857 4.334475 0.000000 H28O14 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.968,-1.844,-.9997;2.7752,2.2069,-.1026;1.8477,.3055,-.5744;.4693,-2.6991,1.3139;.8462,-1.8771,1.692;1.2956,-2.6362,-1.3614;2.2551,-2.4448,-1.3079;.8039,-2.7325,.3915;.8835,-1.7616,-1.4685;2.7083,3.1885,-.0786;3.0098,3.4834,-.9465;2.6888,.4298,-.0859;2.4356,.1931,.8338;-3.5336,.7223,-1.2149;-3.189,-.1426,-1.5225;-3.4243,.6626,-.2437;-.0508,3.4013,.2633;.9145,3.3585,.0926;-.4744,3.0287,-.5343;-1.3216,2.1526,-1.9031;-1.3573,2.4552,-2.8187;-2.1928,1.7237,-1.7116;-2.1887,-2.3738,.9533;-1.2245,-2.521,1.1355;-2.6583,-3.1103,1.3636;.1008,-.0429,-1.0737;-.32,.759,-1.4604;-.2324,-.0783,-.1656;-2.8992,.2127,1.473;-3.5638,.2555,2.1721;-2.6899,-.7442,1.3596;-.5132,1.4602,2.1794;-1.3575,1.028,1.932;-.352,2.1448,1.4905;-2.2126,-1.7147,-1.7691;-2.2917,-2.0595,-.8557;-1.3667,-1.2344,-1.7442;1.514,-.3018,2.3033;1.9039,-.2733,3.1856;4.4312,-1.6343,-1.82;.7691,.3547,2.3052;3.6178,-.984,-.6748; 0.3398219 0.2954918 0.2295856 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 489 488 489 489 489 MxSgAt= 42 MxSgA2= 42. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 476 RedAO= T EigKep= 1.35D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 489 488 488 489 489 MxSgAt= 42 MxSgA2= 42. 1 -6.58911900e-01 -3.29132603e-01 -5.87247441e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 1 1 -0.001410467 0.001017440 -0.002256508 -0.000515930 0.002452297 -0.002786775 0.000737034 0.001499798 0.000900327 -0.001350423 0.000871866 -0.001343548 -0.000648118 -0.002982191 0.000530474 -0.001144104 0.002520860 -0.001443683 0.000188562 -0.001443322 -0.001270641 0.001435724 0.000069101 -0.001322841 0.001721677 -0.000251040 0.004328857 -0.001872887 -0.002049510 0.001542867 0.003382893 -0.001411987 0.000661094 0.000745051 -0.001621134 -0.001407428 -0.001337267 0.000328801 -0.000173589 0.001036853 0.001019098 0.002390373 0.000640495 0.001641264 -0.001408300 -0.002973324 -0.000701108 -0.000239412 -0.002117018 -0.001274365 0.001976468 0.000545852 -0.001500898 -0.001208300 0.002765053 0.002985908 0.000443281 -0.001131437 -0.002378791 0.000095893 0.002414256 -0.000584444 0.001150606 0.000360925 0.000128721 0.000586165 0.001336005 0.000115212 0.001103547 -0.000255159 0.000373202 0.000057616 -0.001456295 0.002147533 -0.000409183 0.001852029 0.001382566 -0.002844934 0.000208340 -0.000328998 0.000879955 -0.002738068 0.001641892 -0.000468919 0.001360616 -0.002273967 0.000704630 -0.002437139 0.000731164 0.001748530 0.000604052 0.001227082 -0.001314014 -0.001944837 -0.001207897 0.000184411 -0.000057928 0.003008585 0.001537491 0.000954039 -0.000705055 0.000882303 0.001417691 0.002365647 0.002009419 -0.002913534 -0.000204015 -0.000754700 0.001974108 -0.003862910 -0.002042757 0.001225394 0.001307594 -0.001039905 -0.002185198 -0.001234291 -0.001202307 0.003217170 -0.000713630 -0.001496383 -0.000452767 -0.000300970 -0.000422322 -0.001181921 -0.001805107 0.003142142 0.004328857 0.001633438 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1070.74336326003 -1070.74336419202 -0.000000931986 -1070.74336419020 0.000000001819 -1070.74336420388 -0.000000013685 -1070.74336420414 -0.000000000260 -1070.74336420420 -0.000000000062 -1070.74336420 6 1.067085440075e+03 -5.117969506078e+03 1.685810451666e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT37702S Tue Nov 5 04:06:49 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.743479 0.426269 0.383610 -0.818624 0.413238 -0.711747 0.417496 0.404119 0.308529 -0.750427 0.312989 -0.779261 0.401708 -0.761213 0.381505 0.375905 -0.786383 0.415525 0.389694 -0.814896 0.339758 0.439075 -0.806990 0.458639 0.337012 -0.781911 0.491266 0.337478 -0.760622 0.335607 0.442479 -0.806736 0.395870 0.395556 -0.695000 0.390465 0.313739 -0.824135 0.336436 0.317014 0.473667 0.406778 -0.00000 -19.13450 -19.13026 -19.13021 -19.12890 -19.12703 -19.12301 -19.12241 -19.12225 -19.11631 -19.11599 -19.11549 -19.11352 -19.11104 -19.11092 -1.03319 -1.02583 -1.02359 -1.01803 -1.01492 -1.01313 -1.01259 -1.00820 -1.00550 -1.00251 -0.99568 -0.99358 -0.99148 -0.98797 -0.54798 -0.54239 -0.53895 -0.53677 -0.53466 -0.53409 -0.53028 -0.52683 -0.52580 -0.52504 -0.52405 -0.52238 -0.52044 -0.51633 -0.44183 -0.43764 -0.43345 -0.42900 -0.41633 -0.40601 -0.40498 -0.40149 -0.39494 -0.39228 -0.38451 -0.38291 -0.37957 -0.36549 -0.33388 -0.33123 -0.32881 -0.32807 -0.32537 -0.32398 -0.32111 -0.31934 -0.31898 -0.31779 -0.31679 -0.31591 -0.31380 -0.31229 -0.00349 0.02876 0.03505 0.04258 0.05927 0.06111 0.07625 0.07702 0.08384 0.09407 0.10095 0.10945 0.11220 0.11359 0.11690 0.12391 0.12896 0.13386 0.13743 0.14457 0.15234 0.15708 0.16032 0.16663 0.16782 0.17391 0.17924 0.18082 0.18324 0.18523 0.18718 0.19136 0.20143 0.20334 0.20829 0.20903 0.21336 0.22547 0.22905 0.23094 0.23551 0.24065 0.24232 0.24432 0.24990 0.25325 0.25579 0.26020 0.26760 0.26786 0.27203 0.27468 0.27542 0.28095 0.28259 0.28431 0.28792 0.29011 0.29439 0.29651 0.30215 0.30355 0.30940 0.31612 0.32038 0.32523 0.33263 0.35043 0.36597 0.37582 0.38412 0.39813 0.41285 0.42096 0.43346 0.44413 0.46606 0.46919 0.47759 0.49087 0.49889 0.51060 0.51111 0.51454 0.51841 0.52939 0.54257 0.55181 0.55708 0.56260 0.56644 0.57300 0.57745 0.57984 0.58641 0.59207 0.60371 0.61321 0.61830 0.62604 0.63644 0.64229 0.64607 0.65531 0.67016 0.67436 0.67770 0.68375 0.70289 0.71782 0.72589 0.74027 0.92718 0.94042 0.95048 0.96405 0.97135 0.97433 0.98798 0.99838 1.00301 1.00451 1.00931 1.01740 1.02328 1.02759 1.03004 1.04021 1.04437 1.04882 1.05676 1.06325 1.06526 1.07120 1.07924 1.08370 1.09467 1.09712 1.10049 1.10530 1.10730 1.11468 1.12211 1.12689 1.12984 1.13053 1.13582 1.14029 1.14968 1.16017 1.17533 1.18177 1.19943 1.23991 1.25252 1.25390 1.25597 1.26590 1.27894 1.28352 1.28816 1.29777 1.30288 1.30646 1.30960 1.31650 1.32566 1.33239 1.34409 1.35080 1.35640 1.36300 1.36891 1.38122 1.38605 1.39054 1.40641 1.41695 1.42382 1.43546 1.44297 1.45421 1.46109 1.46229 1.48124 1.49029 1.50088 1.50936 1.51731 1.52035 1.53460 1.54285 1.55232 1.56767 1.57323 1.57828 1.58763 1.59517 1.61174 1.61469 1.62227 1.63391 1.64114 1.64687 1.67034 1.67654 1.69540 1.70576 1.71035 1.73174 1.73564 1.73801 1.75554 1.76093 1.77707 1.78696 1.79312 1.80020 1.80573 1.82095 1.82597 1.85320 1.86246 1.87840 2.03154 2.03345 2.03702 2.04262 2.04696 2.05402 2.11552 2.16838 2.23726 2.24325 2.24801 2.27167 2.29278 2.30551 2.31587 2.32174 2.33318 2.33651 2.35130 2.36052 2.37165 2.39378 2.41207 2.44189 2.44899 2.46508 2.48246 2.55515 2.56791 2.57121 2.57781 2.58761 2.59287 2.60213 2.65407 2.67065 2.69227 2.70110 2.71525 2.72409 2.72505 2.74257 2.75201 2.75399 2.76029 2.77485 2.77737 2.79233 2.79627 2.82423 2.83560 2.84390 2.85533 2.87096 2.88538 2.91604 3.07154 3.07389 3.07783 3.08050 3.08838 3.09462 3.09734 3.10041 3.10989 3.11333 3.11870 3.12381 3.13001 3.13438 3.13628 3.13995 3.14546 3.14918 3.15216 3.15428 3.16448 3.16634 3.17795 3.18402 3.18870 3.19309 3.19950 3.22203 3.29604 3.29807 3.30873 3.31262 3.31814 3.32585 3.33344 3.33990 3.35124 3.36139 3.37338 3.37877 3.39372 3.40104 3.67382 3.68533 3.70128 3.70884 3.71094 3.72241 3.73681 3.73982 3.74948 3.75540 3.76110 3.77865 3.79092 3.85050 3.90155 3.91057 3.92274 3.92467 3.93049 3.93093 3.93667 3.93776 3.94226 3.95344 3.96088 3.97259 3.97737 4.00707 5.00508 5.01397 5.02446 5.03118 5.03664 5.04152 5.04500 5.04896 5.05453 5.06082 5.07495 5.08880 5.21015 5.21898 5.36163 5.37888 5.38244 5.40934 5.41918 5.44292 5.44873 5.46131 5.46471 5.48746 5.49480 5.50397 5.51813 5.55240 5.65688 5.66321 5.66940 5.67330 5.67967 5.68232 5.68888 5.70441 5.71252 5.73195 5.75266 5.76870 5.77393 5.81214 49.87508 49.88211 49.89653 49.91174 49.91623 49.92221 49.92546 49.93338 49.93833 49.94543 49.95450 49.95841 49.96733 49.97791 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.749906 0.411000 0.380291 -0.784324 0.401537 -0.754889 0.413079 0.381773 0.341775 -0.751622 0.319153 -0.747637 0.393509 -0.719835 0.353773 0.360984 -0.786572 0.411086 0.393483 -0.795047 0.346875 0.414779 -0.793946 0.438264 0.343389 -0.774632 0.478094 0.347870 -0.741469 0.338026 0.426869 -0.784612 0.383283 0.385239 -0.692518 0.371086 0.328254 -0.796196 0.344629 0.321910 0.439883 0.403311 -0.00000 -3.16246009e-01 3.81162291e-01 5.56138993e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8038 0.9688 0.1414 1.2668 -96.8816 -132.8152 -83.3320 14.5406 -24.3347 -27.3527 7.4613 -28.4722 21.0109 14.5406 -24.3347 -27.3527 8.8983 -15.9958 6.6956 -48.5356 -7.4183 39.8190 29.3227 31.4996 -29.1036 16.2892 -2983.1648 -2838.4632 -1040.0047 166.3182 -498.5007 197.2543 -277.1797 -25.4635 -178.0590 -914.4671 -482.2391 -620.7623 -82.4563 -131.5928 -25.9951 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1070.7433642 4.073E-9 1.256E-5 25.244011,-7.6251202,-17.6188908,-23.3725046,-0.3313241,13.0345969 C01[X(H28O14)] -0.0633868 -0.0749559 0.4886234 -0.000004036 -0.000004880 0.000009311 0.000003844 -0.000000848 0.000006631 0.000013734 0.000022245 0.000018842 -0.000014431 0.000003960 -0.000001648 0.000008582 0.000003269 0.000005011 0.000011910 0.000007272 0.000004174 -0.000012126 0.000012154 -0.000000093 0.000007128 -0.000000061 0.000001315 0.000004595 0.000003073 -0.000003171 -0.000015344 -0.000012402 -0.000003675 0.000024468 0.000001071 -0.000005696 0.000012238 -0.000010255 -0.000017771 0.000004460 0.000003851 -0.000013649 0.000016572 -0.000000253 -0.000005096 -0.000009045 0.000004877 0.000003861 -0.000023547 -0.000015066 -0.000007508 0.000005879 -0.000022803 -0.000000436 -0.000001645 0.000009871 0.000009082 0.000014339 0.000017198 -0.000000605 -0.000003519 -0.000002022 0.000034302 0.000004743 -0.000007606 -0.000004004 -0.000002978 -0.000001416 -0.000009806 -0.000022576 0.000005948 -0.000003282 -0.000000723 -0.000018574 -0.000010558 0.000003139 0.000003466 0.000006202 0.000007605 -0.000003191 -0.000036069 -0.000001483 0.000017418 0.000002456 -0.000019632 -0.000012281 0.000014722 0.000024516 0.000041859 0.000030585 -0.000023847 -0.000019798 -0.000005880 -0.000001973 -0.000005104 -0.000001168 -0.000008801 0.000024171 -0.000006277 -0.000004487 -0.000036460 0.000003511 0.000010893 -0.000007132 -0.000010527 -0.000005264 0.000006328 -0.000001930 -0.000003150 0.000006613 0.000006051 0.000004295 -0.000006266 0.000000875 0.000000257 -0.000015137 -0.000012672 -0.000000333 -0.000009764 -0.000003939 0.000008654 0.000011325 -0.000002555 -0.000002921 -0.000000741 0.000024285 -0.000009986 0.000006092 -0.000013202 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3989,-1.1363,-4.1162;.7678,-3.4344,-.5165;.8785,-1.3555,-1.1198;-1.5179,1.3792,-2.248;-1.7405,.4639,-1.9769;1.2454,1.2834,-2.6944;1.3654,.4961,-3.2652;-.5632,1.3528,-2.4758;1.3799,.9464,-1.7919;.8398,-4.1031,.2021;1.7713,-4.3546,.2205;.5455,-2.0969,-1.6686;-.4228,-1.9292,-1.6846;.7009,2.0479,3.1143;.9638,2.5003,2.2851;-.2415,1.8366,2.9529;.0908,-2.4828,2.344;.4064,-3.063,1.6184;.7663,-1.7825,2.4319;1.881,-.3297,2.5085;2.8066,-.3532,2.7799;1.5088,.5245,2.8423;-1.5493,2.9822,-.0731;-1.5915,2.4121,-.8842;-2.1059,3.7501,-.2514;1.0545,.153,-.0636;1.4541,-.0734,.8074;.1066,.2308,.1168;-1.892,1.4908,2.1903;-2.6786,1.7719,2.6745;-1.851,2.0635,1.3886;-2.0729,-1.1314,1.2739;-2.0103,-.2106,1.6043;-1.2973,-1.6043,1.6532;1.1902,3.0311,.5096;.244,3.1621,.293;1.3515,2.1162,.2201;-2.0644,-1.2327,-1.413;-2.8655,-1.6778,-1.7149;2.2999,-1.4429,-4.2758;-2.113,-1.2108,-.4215;1.1176,-1.5848,-3.287; Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 14H2O CONF198 water EM64L-G16RevC.01 120 C1[X(H28O14)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3989,-1.1363,-4.1162;.7678,-3.4344,-.5165;.8785,-1.3555,-1.1198;-1.5179,1.3792,-2.248;-1.7405,.4639,-1.9769;1.2454,1.2834,-2.6944;1.3654,.4961,-3.2652;-.5632,1.3528,-2.4758;1.3799,.9464,-1.7919;.8398,-4.1031,.2021;1.7712,-4.3546,.2205;.5455,-2.0969,-1.6686;-.4228,-1.9292,-1.6846;.7009,2.0479,3.1143;.9638,2.5003,2.2851;-.2415,1.8366,2.9529;.0908,-2.4828,2.344;.4064,-3.063,1.6184;.7663,-1.7825,2.4319;1.881,-.3297,2.5085;2.8066,-.3532,2.7799;1.5088,.5245,2.8423;-1.5493,2.9822,-.0731;-1.5915,2.4121,-.8842;-2.1059,3.7501,-.2514;1.0545,.153,-.0636;1.4541,-.0734,.8074;.1066,.2308,.1168;-1.892,1.4908,2.1903;-2.6786,1.7719,2.6745;-1.851,2.0635,1.3886;-2.0729,-1.1314,1.2739;-2.0103,-.2106,1.6043;-1.2973,-1.6043,1.6532;1.1902,3.0311,.5096;.244,3.1621,.293;1.3515,2.1162,.2201;-2.0644,-1.2327,-1.413;-2.8655,-1.6778,-1.7149;2.2999,-1.4429,-4.2758;-2.113,-1.2108,-.4215;1.1176,-1.5848,-3.287; Optimization 14H2O CONF198 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF198/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 2 2 3 3 4 4 4 5 6 6 6 10 10 12 12 13 14 14 14 15 16 17 17 17 19 20 20 20 23 23 23 23 26 26 29 29 29 32 32 32 35 35 38 38 7 40 42 10 12 12 26 5 8 24 38 7 8 9 11 18 13 42 38 15 16 22 35 29 18 19 34 20 21 22 27 24 25 31 36 27 28 30 31 33 33 34 41 36 37 39 41 1.8412 0.9651 0.9838 0.9842 1.7792 0.9807 1.8499 0.9802 0.9819 1.7124 1.817 0.9798 1.8231 0.9727 0.965 1.8099 0.9828 1.7913 1.8038 0.9805 0.9791 1.7457 1.867 1.8508 0.9812 0.9769 1.7821 1.8327 0.9649 0.9897 1.7724 0.9923 0.965 1.7527 1.8391 0.9847 0.968 0.9655 0.9861 1.8034 0.9803 0.9844 1.6977 0.9795 0.9731 0.9649 0.9929 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 7 7 40 5 5 8 7 7 8 2 2 11 2 2 2 3 3 13 15 15 16 18 18 19 19 19 19 21 21 22 24 24 24 25 25 31 3 3 27 16 16 16 30 30 31 33 33 34 15 15 36 5 5 5 13 13 39 1 1 1 4 4 4 6 6 6 10 10 10 12 12 12 12 12 12 14 14 14 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 29 29 29 32 32 32 35 35 35 38 38 38 38 38 38 40 42 42 8 24 24 8 9 9 11 18 18 3 13 42 13 42 42 16 22 22 19 34 34 21 22 27 22 27 27 25 31 36 31 36 36 27 28 28 30 31 33 31 33 33 34 41 41 36 37 37 13 39 41 39 41 41 112.0341 90.5403 105.1593 105.065 109.4681 104.0474 102.8213 104.1923 92.2384 105.1688 99.4019 111.4697 99.4154 105.1797 139.4693 102.392 100.428 104.5457 102.6022 98.4374 103.381 105.5421 104.7959 102.7111 125.1626 118.0025 85.8727 106.6711 120.3004 96.2206 106.3606 111.9159 105.0943 118.1544 121.423 93.0429 110.8623 94.5192 104.5341 117.7416 100.9191 111.6358 105.8092 112.5946 106.6491 105.7265 112.4615 112.394 97.5338 92.0458 102.7149 98.7184 118.7927 107.3433 122.0308 101.738 106.3726 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 10 12 4 1 4 12 14 14 10 17 14 4 20 23 29 17 23 32 1 10 12 4 1 4 12 14 14 10 17 14 4 20 23 29 17 23 32 1 2 3 5 7 8 13 15 16 18 19 22 24 27 31 33 34 36 41 42 2 3 5 7 8 13 15 16 18 19 22 24 27 31 33 34 36 41 42 12 26 38 6 6 38 35 29 17 20 20 23 26 29 32 32 35 38 12 12 26 38 6 6 38 35 29 17 20 20 23 26 29 32 32 35 38 12 14 4 1 3 2 6 2 1 4 1 4 11 2 2 1 1 1 2 4 14 4 1 3 2 6 2 1 4 1 4 11 2 2 1 1 1 2 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 173.7505 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 168.5169 178.8751 170.6716 176.7123 169.8817 167.9741 166.8505 176.3131 177.2929 168.4496 175.8543 184.3674 173.6592 179.3386 180.39 171.8679 177.5678 170.7355 183.1314 170.873 176.7841 184.4287 185.8003 193.0039 171.8189 187.0204 176.0469 173.5064 179.631 176.3735 169.085 174.6194 180.3643 179.191 190.622 183.6726 185.068 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 40 40 42 42 7 7 7 40 40 40 5 5 24 24 5 5 5 8 8 8 8 8 8 24 24 24 11 11 11 18 18 18 2 2 11 11 2 2 13 13 42 42 2 2 2 3 3 3 42 42 42 15 15 15 16 16 16 15 15 15 22 22 22 16 16 22 22 18 18 18 34 34 34 18 18 19 19 19 19 21 21 22 22 24 24 24 25 25 25 36 36 36 24 24 25 25 31 31 16 16 30 30 31 31 33 33 33 34 34 34 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 29 29 29 29 29 29 32 32 32 32 32 32 6 6 6 6 12 12 12 12 12 12 6 6 6 6 23 23 23 23 23 23 38 38 38 38 38 38 12 12 12 12 12 12 17 17 17 17 26 26 26 26 26 26 38 38 38 38 38 38 38 38 38 20 20 20 20 20 20 29 29 29 29 29 29 35 35 35 35 20 20 20 20 20 20 32 32 32 32 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 35 35 35 35 35 35 32 32 32 32 32 32 38 38 38 38 38 38 8 9 8 9 2 3 13 2 3 13 7 9 7 9 25 31 36 25 31 36 13 39 41 13 39 41 3 13 42 3 13 42 19 34 19 34 27 28 27 28 27 28 5 39 41 5 39 41 5 39 41 19 21 27 19 21 27 30 31 33 30 31 33 36 37 36 37 21 22 27 21 22 27 33 41 33 41 3 28 3 28 3 28 16 30 33 16 30 33 16 30 33 15 37 15 37 15 37 34 41 34 41 34 41 5 13 39 5 13 39 -173.9693 -80.2562 -68.6233 25.0898 -139.035 -22.7942 81.8554 -27.8077 88.4331 -166.9173 49.026 -55.6123 162.378 57.7398 -128.4743 3.7691 101.8429 120.5496 -107.207 -9.1332 -1.6439 -135.9534 103.199 -111.7583 113.9322 -6.9155 -78.8618 176.2709 39.0492 35.5893 -69.278 153.5003 -63.9332 43.4513 46.6712 154.0557 11.9668 -93.7162 118.1733 12.4904 -136.1374 118.1797 153.6472 -73.1014 45.182 53.208 -173.5406 -55.2572 -48.3095 84.9419 -156.7747 -120.2219 87.2081 -35.2927 -16.1718 -168.7418 68.7574 -124.204 -10.9512 99.6544 136.4297 -110.3176 0.288 17.841 -84.8041 121.7465 19.1014 -67.2509 151.1831 57.0335 -175.5111 42.9229 -51.2266 -140.1719 -16.7836 -29.9764 93.4119 -39.9429 58.708 89.8457 -171.5035 -157.8146 -59.1638 118.1176 -118.367 3.4022 -116.2562 7.2593 129.0285 11.6749 135.1904 -103.0404 -127.5297 -35.1116 110.9487 -156.6332 -14.9673 77.4508 12.2675 -110.585 -122.9549 114.1925 121.5055 -1.347 6.6207 108.6703 -122.3981 -111.4421 -9.3924 119.5391 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00016 0.00039 0.00074 0.00077 0.00082 0.00093 0.00124 0.00127 0.00145 0.00162 0.00198 0.00208 0.00217 0.00219 0.00247 0.00261 0.00290 0.00316 0.00330 0.00388 0.00428 0.00467 0.00485 0.00522 0.00532 0.00565 0.00589 0.00604 0.00664 0.00679 0.00688 0.00730 0.00755 0.00784 0.00812 0.00817 0.00854 0.00905 0.00948 0.00961 0.01000 0.01021 0.01037 0.01052 0.01073 0.01092 0.01171 0.01186 0.01198 0.01214 0.01257 0.01277 0.01298 0.01326 0.01349 0.01387 0.01408 0.01436 0.01440 0.01520 0.01539 0.01570 0.01669 0.01678 0.01697 0.01758 0.01770 0.01877 0.01951 0.01974 0.02005 0.02021 0.02292 0.02623 0.03590 0.03790 0.03957 0.04118 0.04204 0.04341 0.04616 0.04747 0.04856 0.05180 0.05342 0.05554 0.06252 0.06365 0.06591 0.07966 0.08349 0.13284 0.35827 0.37621 0.37737 0.41456 0.41943 0.42826 0.43190 0.43900 0.44427 0.44605 0.45016 0.45350 0.45398 0.46016 0.46245 0.46577 0.46869 0.47030 0.47649 0.48139 0.48941 0.51592 0.52602 0.52662 0.52678 0.52714 0.52746 0.52753 Angle between quadratic step and forces= 75.51 degrees. 1 2 3 0.00686250 0.00005695 0.00000000 0.00003938 0.00001490 0.00001490 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 3.47932 1.82376 1.85913 1.85992 3.36220 1.85317 3.49578 1.85222 1.85544 3.23599 3.43361 1.85162 3.44516 1.83822 1.82352 3.42026 1.85729 3.38504 3.40875 1.85283 1.85031 3.29897 3.52805 3.49751 1.85416 1.84616 3.36760 3.46339 1.82339 1.87029 3.34937 1.87510 1.82358 3.31206 3.47534 1.86086 1.82929 1.82453 1.86345 3.40791 1.85241 1.86029 3.20828 1.85093 1.83890 1.82349 1.87635 1.95536 1.58023 1.83538 1.83373 1.91058 1.81597 1.79457 1.81850 1.60986 1.83554 1.73489 1.94551 1.73513 1.83573 2.43420 1.78708 1.75280 1.82467 1.79075 1.71806 1.80434 1.84206 1.82903 1.79265 2.18450 2.05953 1.49876 1.86176 2.09964 1.67937 1.85634 1.95330 1.83424 2.06218 2.11923 1.62390 1.93491 1.64967 1.82446 2.05498 1.76137 1.94841 1.84672 1.96515 1.86138 1.84528 1.96282 1.96165 1.70229 1.60650 1.79271 1.72296 2.07332 1.87349 2.12984 1.77566 1.85655 3.03252 2.94117 3.12196 2.97878 3.08421 2.96500 2.93170 2.91209 3.07724 3.09435 2.94000 3.06924 3.21782 3.03092 3.13005 3.14840 2.99966 3.09914 2.97990 3.19625 2.98230 3.08546 3.21889 3.24283 3.36855 2.99881 3.26412 3.07260 3.02826 3.13515 3.07830 2.95109 3.04768 3.14795 3.12747 3.32698 3.20569 3.23005 -3.03634 -1.40073 -1.19770 0.43790 -2.42662 -0.39783 1.42865 -0.48534 1.54345 -2.91326 0.85566 -0.97062 2.83403 1.00775 -2.24230 0.06578 1.77749 2.10399 -1.87112 -0.15940 -0.02869 -2.37283 1.80116 -1.95055 1.98849 -0.12070 -1.37640 3.07651 0.68154 0.62115 -1.20913 2.67909 -1.11584 0.75837 0.81457 2.68878 0.20886 -1.63566 2.06251 0.21800 -2.37605 2.06262 2.68165 -1.27586 0.78857 0.92866 -3.02885 -0.96442 -0.84316 1.48252 -2.73624 -2.09827 1.52207 -0.61597 -0.28225 -2.94510 1.20004 -2.16777 -0.19113 1.73930 2.38115 -1.92541 0.00503 0.31138 -1.48011 2.12488 0.33338 -1.17375 2.63864 0.99542 -3.06325 0.74915 -0.89407 -2.44646 -0.29293 -0.52319 1.63035 -0.69713 1.02465 1.56810 -2.99330 -2.75438 -1.03260 2.06154 -2.06589 0.05938 -2.02905 0.12670 2.25197 0.20377 2.35952 -1.79839 -2.22581 -0.61281 1.93642 -2.73377 -0.26123 1.35177 0.21411 -1.93007 -2.14597 1.99304 2.12067 -0.02351 0.11555 1.89666 -2.13625 -1.94503 -0.16393 2.08635 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00002 0.00001 -0.00000 0.00000 0.00000 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-0.00007 0.00001 -0.00007 -0.00015 0.00270 -0.00007 0.00253 0.00001 0.00005 0.00049 0.00034 0.00000 -0.00044 -0.00000 -0.00001 -0.00017 0.00009 0.00093 0.00032 0.00004 -0.00009 -0.00000 -0.00120 0.00039 -0.00005 0.00003 -0.00020 -0.00040 -0.00001 -0.00001 0.00271 -0.00000 -0.00002 0.00091 0.00061 -0.00016 0.00016 -0.00001 -0.00009 0.00128 -0.00007 0.00000 -0.00111 -0.00003 0.00014 0.00002 0.00007 -0.00232 -0.00027 0.00003 -0.00071 0.00034 -0.00063 -0.00051 0.00007 0.00014 0.00055 0.00319 0.00249 0.00107 -0.00777 0.01064 -0.00051 0.00032 -0.00471 -0.00011 0.00063 0.00363 0.00077 -0.00432 -0.00115 0.00149 -0.00167 -0.00092 0.00011 0.00144 -0.00097 0.00012 0.00344 -0.00176 0.00153 -0.00146 -0.00196 -0.00023 -0.00114 -0.00054 0.01206 0.00310 -0.00692 0.00017 -0.00381 -0.00506 0.00057 0.00628 0.00194 0.00139 -0.00135 0.00000 0.00460 0.00009 -0.00482 -0.00156 0.00127 -0.00008 0.00076 -0.00363 -0.00174 0.00040 -0.00294 0.00093 -0.00037 -0.00183 -0.00045 0.00194 0.00108 0.00077 -0.00077 -0.00142 0.00146 -0.00175 -0.00057 0.00079 -0.00043 0.00419 -0.00432 -0.00181 -0.00085 -0.00113 -0.00001 0.00092 0.00224 -0.00349 -0.00321 -0.00031 -0.00147 -0.00400 0.00030 0.00191 -0.00149 0.00039 -0.00093 -0.00023 -0.00618 -0.00599 -0.00638 -0.00619 -0.01120 0.00013 -0.00129 -0.01377 -0.00245 -0.00386 0.00274 0.00283 0.00241 0.00251 -0.00582 -0.00061 -0.00259 -0.00487 0.00035 -0.00164 -0.00188 -0.00397 -0.00030 -0.00029 -0.00238 0.00129 -0.01603 -0.01412 -0.00312 -0.01114 -0.00924 0.00177 0.01300 0.01041 0.01671 0.01412 0.01617 0.01794 0.00718 0.00895 0.00142 0.00320 0.00134 0.00572 0.00521 0.00104 0.00542 0.00491 0.00118 0.00556 0.00505 0.00263 0.00281 0.00151 0.00329 0.00347 0.00217 -0.00472 0.00202 -0.00453 -0.00532 0.00141 -0.00514 -0.00090 -0.00076 0.00287 0.00301 -0.00499 -0.00376 -0.00260 -0.00014 0.00109 0.00225 -0.00806 0.00127 -0.00929 0.00005 -0.00752 -0.00985 -0.00580 -0.00813 -0.00592 -0.00826 -0.00499 0.01096 0.00301 -0.00020 0.01575 0.00780 -0.00265 0.01329 0.00535 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-0.00929 0.00005 -0.00752 -0.00985 -0.00580 -0.00813 -0.00592 -0.00825 -0.00499 0.01095 0.00300 -0.00020 0.01575 0.00780 -0.00265 0.01329 0.00534 -0.00061 -0.00187 0.00213 0.00087 0.00230 0.00104 0.00850 0.00104 0.00151 -0.00594 0.00673 -0.00072 -0.00284 0.00166 0.00041 -0.00938 -0.00488 -0.00613 3.47924 1.82377 1.85906 1.85977 3.36490 1.85311 3.49832 1.85223 1.85551 3.23648 3.43395 1.85162 3.44473 1.83822 1.82351 3.42008 1.85735 3.38598 3.40904 1.85286 1.85023 3.29896 3.52684 3.49791 1.85411 1.84618 3.36742 3.46298 1.82339 1.87027 3.35208 1.87509 1.82356 3.31298 3.47594 1.86070 1.82945 1.82452 1.86336 3.40920 1.85235 1.86031 3.20718 1.85089 1.83904 1.82351 1.87643 1.95306 1.57997 1.83540 1.83302 1.91093 1.81533 1.79405 1.81856 1.61000 1.83608 1.73806 1.94800 1.73615 1.82798 2.44482 1.78657 1.75307 1.81999 1.79064 1.71868 1.80797 1.84281 1.82472 1.79151 2.18600 2.05786 1.49783 1.86187 2.10108 1.67840 1.85646 1.95673 1.83249 2.06370 2.11776 1.62196 1.93467 1.64853 1.82393 2.06703 1.76444 1.94151 1.84684 1.96135 1.85631 1.84582 1.96911 1.96357 1.70366 1.60516 1.79272 1.72756 2.07342 1.86867 2.12827 1.77694 1.85647 3.03324 2.93754 3.12022 2.97919 3.08126 2.96592 2.93132 2.91027 3.07677 3.09627 2.94108 3.07001 3.21703 3.02951 3.13151 3.14665 2.99910 3.09992 2.97947 3.20043 2.97799 3.08365 3.21807 3.24173 3.36854 2.99974 3.26636 3.06910 3.02505 3.13486 3.07682 2.94711 3.04799 3.14985 3.12599 3.32737 3.20476 3.22982 -3.04252 -1.40673 -1.20408 0.43172 -2.43787 -0.39772 1.42735 -0.49914 1.54101 -2.91711 0.85840 -0.96779 2.83644 1.01025 -2.24812 0.06518 1.77491 2.09912 -1.87076 -0.16104 -0.03058 -2.37682 1.80084 -1.95084 1.98610 -0.11943 -1.39245 3.06237 0.67847 0.61000 -1.21836 2.68093 -1.10285 0.76877 0.83129 2.70290 0.22501 -1.61773 2.06969 0.22695 -2.37459 2.06585 2.68295 -1.27018 0.79374 0.92969 -3.02344 -0.95951 -0.84194 1.48812 -2.73114 -2.09565 1.52487 -0.61448 -0.27896 -2.94163 1.20220 -2.17252 -0.18911 1.73477 2.37580 -1.92398 -0.00010 0.31048 -1.48087 2.12774 0.33639 -1.17874 2.63488 0.99281 -3.06339 0.75024 -0.89183 -2.45452 -0.29165 -0.53248 1.63039 -0.70465 1.01480 1.56230 -3.00143 -2.76031 -1.04085 2.05655 -2.05494 0.06238 -2.02925 0.14245 2.25977 0.20111 2.37281 -1.79305 -2.22642 -0.61469 1.93855 -2.73290 -0.25893 1.35281 0.22261 -1.92903 -2.14445 1.98709 2.12740 -0.02423 0.11271 1.89831 -2.13584 -1.95441 -0.16881 2.08022 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000006 0.042478 0.006864 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.853170e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 476 A 476 728 490 70 70 1294.3630670350 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0460851231 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 4.317107 0.000000 3.049123 2.167509 0.000000 4.280774 5.602911 3.807061 0.000000 4.122179 4.860124 3.302077 0.980154 0.000000 2.810677 5.218189 3.094837 2.800784 3.178356 0.000000 1.841176 4.833388 2.875480 3.182428 3.362596 0.979835 0.000000 3.568782 5.341139 3.354412 0.981857 1.557246 1.823101 2.253129 0.000000 3.120929 4.603563 2.449868 2.965214 3.162861 0.972746 1.540676 2.099634 0.000000 5.268965 0.984227 3.049299 6.451103 5.680085 6.129359 5.783707 6.237506 5.455745 0.000000 5.413225 1.548189 3.404137 7.056055 6.354430 6.368739 5.987029 6.730106 5.683634 0.964967 0.000000 2.764382 1.779198 0.980658 4.083684 3.446534 3.601239 3.153608 3.712346 3.158022 2.758756 3.188747 0.000000 3.140045 2.246612 1.530138 3.530174 2.747518 3.758164 3.402679 3.378992 3.395628 3.143121 3.784879 0.982833 0.000000 7.931362 6.575932 5.435298 5.841634 5.864309 5.884107 6.599128 5.773248 5.074003 6.806997 7.107201 6.330846 6.333188 0.000000 7.374985 6.565636 5.144664 5.288158 5.442853 5.133808 5.914758 5.129757 4.382895 6.925223 7.204454 6.077866 6.107454 0.980475 0.000000 7.842255 6.390532 5.294418 5.374754 5.332419 5.865958 6.560820 5.459703 5.092607 6.634486 7.060356 6.119644 5.976660 0.979142 1.529369 0.000000 6.727463 3.089752 3.726865 6.212034 5.541423 6.395615 6.477847 6.194388 5.525146 2.788272 3.291993 4.056698 4.098761 4.636008 5.059272 4.374734 0.000000 6.130505 2.196936 3.261338 6.195543 5.474907 6.180293 6.118578 6.099349 5.352865 1.809923 2.342107 3.428863 3.589253 5.333401 5.630669 5.119212 0.981179 0.000000 6.610219 3.379619 3.579026 6.092180 5.546860 5.992374 6.165072 5.973514 5.065937 3.219123 3.537831 4.118415 4.287243 3.891235 4.289791 3.792731 0.976948 1.559111 0.000000 6.690965 4.475354 3.901487 6.090685 5.819229 5.484189 5.855208 5.800658 4.513615 4.543346 4.631088 4.728006 5.044510 2.722620 2.983257 3.065165 2.804913 3.230659 1.832746 0.000000 7.081729 4.951444 4.464294 6.854354 6.631062 5.923196 6.272331 6.472121 4.962448 4.957328 4.861475 5.285998 5.730963 3.211120 3.432667 3.757140 3.478601 3.801658 2.515321 0.964898 0.000000 7.154742 5.244345 4.430537 5.983505 5.812594 5.594690 6.109261 5.767249 4.655132 5.369602 5.545114 5.305397 5.499434 1.745738 2.123966 2.190316 3.361936 3.947493 2.458004 0.989716 1.567957 0.000000 6.480704 6.836516 5.079866 2.701978 3.162714 4.191335 4.986512 3.065923 3.959627 7.482307 8.058596 5.721092 5.290340 4.012001 3.479808 3.489957 6.196674 6.574966 5.859960 5.422183 6.183740 4.887953 0.000000 5.654998 6.315310 4.511227 1.712413 2.238713 3.549487 4.252461 2.170854 3.435306 7.038424 7.636566 5.051084 4.566595 4.623408 4.072060 4.108198 6.100161 6.342833 5.843823 5.575469 6.357360 5.202096 0.992260 0.000000 7.148183 7.742415 5.977248 3.154929 3.729634 4.825356 5.632168 3.615903 4.731219 8.399720 8.996723 6.574632 6.094383 4.701407 4.173542 4.171911 7.100028 7.498369 6.786638 6.336902 7.082241 5.748149 0.964996 1.566918 0.000000 4.266632 3.627228 1.849886 3.590568 3.401362 2.869761 3.234926 3.142461 1.929337 4.269791 4.573088 2.810164 3.024135 3.716854 3.321804 3.689654 3.697699 3.686704 3.171229 2.744390 3.378123 2.964556 3.845009 3.574666 4.791890 0.000000 5.037316 3.676936 2.385205 4.503164 4.271618 3.761337 4.113247 4.108921 2.793221 4.120916 4.332849 3.324222 3.629947 3.223242 3.007986 3.335642 3.166199 3.269964 2.456178 1.772410 2.407938 2.121586 4.374101 4.279647 5.330476 0.984722 0.000000 4.632194 3.777810 2.154375 3.090351 2.801783 3.210627 3.618461 2.903329 2.403451 4.396300 4.879314 2.966227 2.861982 3.555267 3.253698 3.277676 3.510592 3.632290 3.138128 3.030235 3.837032 3.079020 3.216887 2.940055 4.173273 0.968019 1.544402 0.000000 7.583070 6.217587 5.170453 4.455428 4.294555 5.809225 6.431393 4.853568 5.182631 6.535073 7.174133 5.805503 5.373034 2.808435 3.030430 1.850804 4.443457 5.132856 4.223625 4.201285 5.081829 3.595064 2.732220 3.223638 3.333478 3.943562 3.944075 3.143464 0.000000 8.437799 7.011801 6.068776 5.072702 4.922059 6.667972 7.298064 5.583537 6.091098 7.280633 7.959744 6.650176 6.147226 3.419130 3.734815 2.453826 5.087351 5.831675 4.955769 5.023346 5.883430 4.372493 3.207753 3.775721 3.577982 4.904494 4.895979 4.083395 0.965500 0.000000 7.148647 6.380773 5.042999 3.715396 3.727966 5.183423 5.870296 4.134871 4.669321 6.831929 7.461739 5.691990 5.236984 3.080699 2.986249 2.255942 5.035096 5.606190 4.767623 4.572684 5.428623 3.971202 1.752669 2.314012 2.366254 3.768437 3.978493 2.967942 0.986095 1.556704 0.000000 6.411413 4.071680 3.806661 4.360595 3.636412 5.708806 5.922367 4.744562 5.063430 4.296919 5.126021 4.055426 3.480219 4.603153 4.840756 3.870710 2.766403 3.161732 3.134603 4.219007 5.165581 4.246231 4.360115 4.176842 5.114374 3.635841 3.711710 2.818655 2.783588 3.279910 3.204647 0.000000 6.723375 4.754825 4.132421 4.196467 3.654207 5.595686 5.967222 4.602828 4.936290 5.024028 5.778233 4.560958 4.036168 3.838222 4.081409 3.023069 3.181927 3.738537 3.296244 3.996767 4.960395 3.802311 3.636042 3.639679 4.374962 3.508224 3.557599 2.624721 1.803386 2.349965 2.289888 0.980256 0.000000 6.385492 3.510193 3.533498 4.916224 4.201426 5.805733 5.974352 5.131499 5.053942 3.594029 4.362675 3.830542 3.465726 4.412008 4.728513 3.826702 1.782058 2.243101 2.212761 3.529486 4.435813 3.717473 4.907117 4.759924 5.740283 3.400963 3.260230 2.774717 3.197109 3.788095 3.718766 0.984423 1.566238 0.000000 6.229649 6.560037 4.689816 4.203209 4.621913 3.650104 4.550415 3.847528 3.111093 7.149424 7.414194 5.608611 5.658687 2.826798 1.866965 3.073482 5.914128 6.243518 5.200527 3.970859 4.384147 3.438915 2.801186 3.172298 3.458310 2.937765 3.129953 3.028215 3.833714 4.608667 3.310302 5.344019 4.685182 5.383522 0.000000 6.265035 6.666542 4.775655 3.569277 4.046077 3.668397 4.585426 3.404585 3.247524 7.290105 7.670602 5.620981 5.502399 3.067535 2.219107 3.011206 6.007846 6.366614 5.412554 4.447493 5.010852 3.880106 1.839069 2.305897 2.482715 3.136637 3.492484 2.939750 3.309859 4.018103 2.606958 4.976326 4.263395 5.190715 0.979472 0.000000 5.420714 5.629597 3.751224 3.855953 4.137329 3.033029 3.843489 3.393629 2.327523 6.240330 6.484408 4.686882 4.810526 2.967256 2.135930 3.175556 5.220267 5.447219 4.520409 3.391061 3.842882 3.071496 3.041500 3.157284 3.852993 2.005694 2.269349 2.261668 3.846229 4.731231 3.409517 4.835726 4.316553 4.786656 0.973102 1.525076 0.000000 4.394384 3.697593 2.959981 2.796019 1.816988 4.350617 4.264145 3.173029 4.093311 4.391118 5.208313 2.761127 1.803831 6.237447 6.064717 5.639587 4.508095 4.317909 4.806044 5.635530 6.486948 5.827765 4.452640 3.713241 5.116593 3.669946 4.319034 3.032425 4.520042 5.110042 4.331210 2.688824 3.186179 3.182508 5.698138 5.249093 5.054769 0.000000 4.923875 4.209814 3.804694 3.383124 2.433412 5.160286 5.003025 3.881322 4.991620 4.825584 5.693020 3.437027 2.455866 7.065540 6.936870 6.405121 5.085564 4.871906 5.513340 6.494898 7.357384 6.689771 5.113105 4.363616 5.672880 4.630921 5.253155 3.978942 5.122342 5.585914 4.965724 3.140034 3.728432 3.716080 6.600868 6.093057 5.993547 0.964948 0.000000 0.965092 4.521723 3.462460 5.162555 5.024498 3.323534 2.377935 4.387917 3.567254 5.409255 5.382765 3.209879 3.789997 8.328109 7.770473 8.334803 7.055799 6.399402 6.889183 6.887785 7.157348 7.427249 7.215307 6.442636 7.910418 4.673422 5.332013 5.187234 8.245586 9.133876 7.849290 7.072343 7.394129 6.936837 6.644471 6.804958 5.812077 5.223700 5.770208 0.000000 5.098015 3.640370 3.075354 3.224652 2.315804 4.760984 4.806248 3.632431 4.328097 4.180113 5.038168 3.067301 2.229000 5.571333 5.528554 4.916965 3.758072 3.733560 4.093799 5.031247 5.931916 5.175093 4.245096 3.689462 4.963872 3.467216 3.940646 2.700960 3.764187 4.336111 3.750518 1.697747 2.261619 2.263819 5.456423 5.018799 4.846054 0.992924 1.567539 5.863777 0.000000 0.983810 3.349471 2.192330 4.100013 3.752560 2.931559 2.095703 3.480305 2.951418 4.311904 4.516790 1.791289 2.249223 7.372006 6.910806 7.244929 5.793876 5.172411 5.733039 5.978709 6.416877 6.493806 6.188539 5.393283 6.932985 3.662488 4.377366 3.988003 6.965415 7.824141 6.632008 5.584461 5.966313 5.498868 5.977083 6.009323 5.104051 3.709532 4.283140 1.547857 4.334475 0.000000 H28O14 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.968,-1.844,-.9997;2.7752,2.2069,-.1026;1.8477,.3055,-.5744;.4693,-2.6991,1.3139;.8462,-1.8771,1.692;1.2956,-2.6362,-1.3614;2.2551,-2.4448,-1.3079;.8039,-2.7325,.3915;.8835,-1.7616,-1.4685;2.7083,3.1885,-.0786;3.0098,3.4834,-.9465;2.6888,.4298,-.0859;2.4356,.1931,.8338;-3.5336,.7223,-1.2149;-3.189,-.1426,-1.5225;-3.4243,.6626,-.2437;-.0508,3.4013,.2633;.9145,3.3585,.0926;-.4744,3.0287,-.5343;-1.3216,2.1526,-1.9031;-1.3573,2.4552,-2.8187;-2.1928,1.7237,-1.7116;-2.1887,-2.3738,.9533;-1.2245,-2.521,1.1355;-2.6583,-3.1103,1.3636;.1008,-.0429,-1.0737;-.32,.759,-1.4604;-.2324,-.0783,-.1656;-2.8992,.2127,1.473;-3.5638,.2555,2.1721;-2.6899,-.7442,1.3596;-.5132,1.4602,2.1794;-1.3575,1.028,1.932;-.352,2.1448,1.4905;-2.2126,-1.7147,-1.7691;-2.2917,-2.0595,-.8557;-1.3667,-1.2344,-1.7442;1.514,-.3018,2.3033;1.9039,-.2733,3.1856;4.4312,-1.6343,-1.82;.7691,.3547,2.3052;3.6178,-.984,-.6748; 0.3398219 0.2954918 0.2295856 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 476 RedAO= T EigKep= 1.35D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 489 488 488 489 489 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74336420417 -1070.74336420 1 1.067085442839e+03 -5.117969511869e+03 1.685810454692e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12846 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=6503340191. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 113526 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 2.84D-14 1.00D-09 XBig12= 6.21D+01 1.69D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 2.84D-14 1.00D-09 XBig12= 1.99D+00 1.49D-01. 126 vectors produced by pass 2 Test12= 2.84D-14 1.00D-09 XBig12= 2.17D-02 1.26D-02. 126 vectors produced by pass 3 Test12= 2.84D-14 1.00D-09 XBig12= 6.89D-05 5.95D-04. 126 vectors produced by pass 4 Test12= 2.84D-14 1.00D-09 XBig12= 1.35D-07 2.67D-05. 69 vectors produced by pass 5 Test12= 2.84D-14 1.00D-09 XBig12= 1.53D-10 6.82D-07. 5 vectors produced by pass 6 Test12= 2.84D-14 1.00D-09 XBig12= 1.04D-13 2.62D-08. 1 vectors produced by pass 7 Test12= 2.84D-14 1.00D-09 XBig12= 1.14D-16 1.33D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 705 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 160.858 -0.194 157.480 -0.593 -1.131 153.059 147.943 0.316 144.959 -1.329 -1.794 144.344 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT15746.800S Tue Nov 5 04:40:04 2024 -19.13450 -19.13026 -19.13021 -19.12890 -19.12703 -19.12301 -19.12241 -19.12225 -19.11631 -19.11599 -19.11549 -19.11352 -19.11104 -19.11092 -1.03319 -1.02583 -1.02359 -1.01803 -1.01492 -1.01313 -1.01259 -1.00820 -1.00550 -1.00251 -0.99568 -0.99358 -0.99148 -0.98797 -0.54798 -0.54239 -0.53895 -0.53677 -0.53466 -0.53409 -0.53028 -0.52683 -0.52580 -0.52504 -0.52405 -0.52238 -0.52044 -0.51633 -0.44183 -0.43764 -0.43345 -0.42900 -0.41633 -0.40601 -0.40498 -0.40149 -0.39494 -0.39228 -0.38451 -0.38291 -0.37957 -0.36549 -0.33388 -0.33123 -0.32881 -0.32807 -0.32537 -0.32398 -0.32111 -0.31934 -0.31898 -0.31779 -0.31679 -0.31591 -0.31380 -0.31229 -0.00349 0.02876 0.03505 0.04258 0.05927 0.06111 0.07625 0.07702 0.08384 0.09407 0.10095 0.10945 0.11220 0.11359 0.11690 0.12391 0.12896 0.13386 0.13743 0.14457 0.15234 0.15708 0.16032 0.16663 0.16782 0.17391 0.17924 0.18082 0.18324 0.18523 0.18718 0.19136 0.20143 0.20334 0.20829 0.20903 0.21336 0.22547 0.22905 0.23094 0.23551 0.24065 0.24232 0.24432 0.24990 0.25325 0.25579 0.26020 0.26760 0.26786 0.27203 0.27468 0.27542 0.28095 0.28259 0.28431 0.28792 0.29011 0.29439 0.29651 0.30215 0.30355 0.30940 0.31612 0.32038 0.32523 0.33263 0.35043 0.36597 0.37582 0.38412 0.39813 0.41285 0.42096 0.43346 0.44413 0.46606 0.46919 0.47759 0.49087 0.49889 0.51060 0.51111 0.51454 0.51841 0.52939 0.54257 0.55181 0.55708 0.56260 0.56644 0.57300 0.57745 0.57984 0.58641 0.59207 0.60371 0.61321 0.61830 0.62604 0.63644 0.64229 0.64607 0.65531 0.67016 0.67436 0.67770 0.68375 0.70289 0.71782 0.72589 0.74027 0.92718 0.94042 0.95048 0.96405 0.97135 0.97433 0.98798 0.99838 1.00301 1.00451 1.00931 1.01740 1.02328 1.02759 1.03004 1.04021 1.04437 1.04882 1.05676 1.06325 1.06526 1.07120 1.07924 1.08370 1.09467 1.09712 1.10049 1.10530 1.10730 1.11468 1.12211 1.12689 1.12984 1.13053 1.13582 1.14029 1.14968 1.16017 1.17533 1.18177 1.19943 1.23991 1.25252 1.25390 1.25597 1.26590 1.27894 1.28352 1.28816 1.29777 1.30288 1.30646 1.30960 1.31650 1.32566 1.33239 1.34409 1.35080 1.35640 1.36300 1.36891 1.38122 1.38605 1.39054 1.40641 1.41695 1.42382 1.43546 1.44297 1.45421 1.46109 1.46229 1.48124 1.49029 1.50088 1.50936 1.51731 1.52035 1.53460 1.54285 1.55232 1.56767 1.57323 1.57828 1.58763 1.59517 1.61174 1.61469 1.62227 1.63391 1.64114 1.64687 1.67034 1.67654 1.69540 1.70576 1.71035 1.73174 1.73564 1.73801 1.75554 1.76093 1.77707 1.78696 1.79312 1.80020 1.80573 1.82095 1.82597 1.85320 1.86246 1.87840 2.03154 2.03345 2.03702 2.04262 2.04696 2.05402 2.11552 2.16838 2.23726 2.24325 2.24801 2.27167 2.29278 2.30551 2.31587 2.32174 2.33318 2.33651 2.35130 2.36052 2.37165 2.39378 2.41207 2.44189 2.44899 2.46508 2.48246 2.55515 2.56791 2.57121 2.57781 2.58761 2.59287 2.60213 2.65407 2.67065 2.69227 2.70110 2.71525 2.72409 2.72505 2.74257 2.75201 2.75399 2.76029 2.77485 2.77737 2.79233 2.79627 2.82423 2.83560 2.84390 2.85533 2.87096 2.88538 2.91604 3.07154 3.07389 3.07783 3.08050 3.08838 3.09462 3.09734 3.10041 3.10989 3.11333 3.11870 3.12381 3.13001 3.13438 3.13628 3.13995 3.14546 3.14918 3.15216 3.15428 3.16448 3.16634 3.17795 3.18402 3.18870 3.19309 3.19950 3.22203 3.29604 3.29807 3.30873 3.31262 3.31814 3.32585 3.33344 3.33990 3.35124 3.36139 3.37338 3.37877 3.39372 3.40104 3.67382 3.68533 3.70128 3.70884 3.71094 3.72241 3.73681 3.73982 3.74948 3.75540 3.76110 3.77865 3.79092 3.85050 3.90155 3.91057 3.92274 3.92467 3.93049 3.93093 3.93667 3.93776 3.94226 3.95344 3.96088 3.97259 3.97737 4.00707 5.00508 5.01397 5.02446 5.03118 5.03664 5.04152 5.04500 5.04896 5.05453 5.06082 5.07495 5.08880 5.21015 5.21898 5.36163 5.37888 5.38244 5.40934 5.41918 5.44292 5.44873 5.46131 5.46471 5.48746 5.49480 5.50397 5.51813 5.55240 5.65688 5.66321 5.66940 5.67330 5.67967 5.68232 5.68888 5.70441 5.71252 5.73195 5.75266 5.76870 5.77393 5.81214 49.87508 49.88211 49.89653 49.91174 49.91623 49.92221 49.92546 49.93338 49.93833 49.94543 49.95450 49.95841 49.96733 49.97791 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.749906 0.411000 0.380291 -0.784324 0.401537 -0.754889 0.413079 0.381773 0.341775 -0.751622 0.319153 -0.747637 0.393509 -0.719836 0.353773 0.360984 -0.786572 0.411086 0.393483 -0.795047 0.346876 0.414779 -0.793946 0.438264 0.343389 -0.774632 0.478094 0.347870 -0.741469 0.338026 0.426869 -0.784612 0.383283 0.385239 -0.692518 0.371086 0.328253 -0.796196 0.344629 0.321910 0.439883 0.403311 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 4 6 10 12 14 17 20 23 26 29 32 35 38 O O O O O O O O O O O O O O -0.024685 -0.001015 -0.000034 -0.021470 0.026163 -0.005079 0.017997 -0.033392 -0.012293 0.051333 0.023426 -0.016090 0.006822 -0.011684 -0.00000 -3.16245907e-01 3.81162048e-01 5.56138659e-02 1.60857586e+02 -1.94119113e-01 1.57480074e+02 -5.92591055e-01 -1.13088577e+00 1.53059414e+02 -16.7107 -14.5298 -12.1849 0.0005 0.0007 0.0012 19.7084 30.2238 36.4091 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.2117 28.5236 36.3130 43.2691 44.8673 50.5675 51.9437 57.5570 60.6011 61.9222 64.3097 70.5087 75.9073 79.1082 94.7571 124.9386 144.6050 155.3264 161.9317 168.3953 175.9377 178.9923 185.1165 194.0773 197.2223 205.0063 205.4776 212.5343 221.8005 226.0251 228.8326 231.7413 239.0029 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Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(H28O14)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF198/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 14H2O CONF198 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 476 A 476 728 490 70 70 1294.3630670350 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0460851231 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.317107 0.000000 3.049123 2.167509 0.000000 4.280774 5.602911 3.807061 0.000000 4.122179 4.860124 3.302077 0.980154 0.000000 2.810677 5.218189 3.094837 2.800784 3.178356 0.000000 1.841176 4.833388 2.875480 3.182428 3.362596 0.979835 0.000000 3.568782 5.341139 3.354412 0.981857 1.557246 1.823101 2.253129 0.000000 3.120929 4.603563 2.449868 2.965214 3.162861 0.972746 1.540676 2.099634 0.000000 5.268965 0.984227 3.049299 6.451103 5.680085 6.129359 5.783707 6.237506 5.455745 0.000000 5.413225 1.548189 3.404137 7.056055 6.354430 6.368739 5.987029 6.730106 5.683634 0.964967 0.000000 2.764382 1.779198 0.980658 4.083684 3.446534 3.601239 3.153608 3.712346 3.158022 2.758756 3.188747 0.000000 3.140045 2.246612 1.530138 3.530174 2.747518 3.758164 3.402679 3.378992 3.395628 3.143121 3.784879 0.982833 0.000000 7.931362 6.575932 5.435298 5.841634 5.864309 5.884107 6.599128 5.773248 5.074003 6.806997 7.107201 6.330846 6.333188 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5.923196 6.272331 6.472121 4.962448 4.957328 4.861475 5.285998 5.730963 3.211120 3.432667 3.757140 3.478601 3.801658 2.515321 0.964898 0.000000 7.154742 5.244345 4.430537 5.983505 5.812594 5.594690 6.109261 5.767249 4.655132 5.369602 5.545114 5.305397 5.499434 1.745738 2.123966 2.190316 3.361936 3.947493 2.458004 0.989716 1.567957 0.000000 6.480704 6.836516 5.079866 2.701978 3.162714 4.191335 4.986512 3.065923 3.959627 7.482307 8.058596 5.721092 5.290340 4.012001 3.479808 3.489957 6.196674 6.574966 5.859960 5.422183 6.183740 4.887953 0.000000 5.654998 6.315310 4.511227 1.712413 2.238713 3.549487 4.252461 2.170854 3.435306 7.038424 7.636566 5.051084 4.566595 4.623408 4.072060 4.108198 6.100161 6.342833 5.843823 5.575469 6.357360 5.202096 0.992260 0.000000 7.148183 7.742415 5.977248 3.154929 3.729634 4.825356 5.632168 3.615903 4.731219 8.399720 8.996723 6.574632 6.094383 4.701407 4.173542 4.171911 7.100028 7.498369 6.786638 6.336902 7.082241 5.748149 0.964996 1.566918 0.000000 4.266632 3.627228 1.849886 3.590568 3.401362 2.869761 3.234926 3.142461 1.929337 4.269791 4.573088 2.810164 3.024135 3.716854 3.321804 3.689654 3.697699 3.686704 3.171229 2.744390 3.378123 2.964556 3.845009 3.574666 4.791890 0.000000 5.037316 3.676936 2.385205 4.503164 4.271618 3.761337 4.113247 4.108921 2.793221 4.120916 4.332849 3.324222 3.629947 3.223242 3.007986 3.335642 3.166199 3.269964 2.456178 1.772410 2.407938 2.121586 4.374101 4.279647 5.330476 0.984722 0.000000 4.632194 3.777810 2.154375 3.090351 2.801783 3.210627 3.618461 2.903329 2.403451 4.396300 4.879314 2.966227 2.861982 3.555267 3.253698 3.277676 3.510592 3.632290 3.138128 3.030235 3.837032 3.079020 3.216887 2.940055 4.173273 0.968019 1.544402 0.000000 7.583070 6.217587 5.170453 4.455428 4.294555 5.809225 6.431393 4.853568 5.182631 6.535073 7.174133 5.805503 5.373034 2.808435 3.030430 1.850804 4.443457 5.132856 4.223625 4.201285 5.081829 3.595064 2.732220 3.223638 3.333478 3.943562 3.944075 3.143464 0.000000 8.437799 7.011801 6.068776 5.072702 4.922059 6.667972 7.298064 5.583537 6.091098 7.280633 7.959744 6.650176 6.147226 3.419130 3.734815 2.453826 5.087351 5.831675 4.955769 5.023346 5.883430 4.372493 3.207753 3.775721 3.577982 4.904494 4.895979 4.083395 0.965500 0.000000 7.148647 6.380773 5.042999 3.715396 3.727966 5.183423 5.870296 4.134871 4.669321 6.831929 7.461739 5.691990 5.236984 3.080699 2.986249 2.255942 5.035096 5.606190 4.767623 4.572684 5.428623 3.971202 1.752669 2.314012 2.366254 3.768437 3.978493 2.967942 0.986095 1.556704 0.000000 6.411413 4.071680 3.806661 4.360595 3.636412 5.708806 5.922367 4.744562 5.063430 4.296919 5.126021 4.055426 3.480219 4.603153 4.840756 3.870710 2.766403 3.161732 3.134603 4.219007 5.165581 4.246231 4.360115 4.176842 5.114374 3.635841 3.711710 2.818655 2.783588 3.279910 3.204647 0.000000 6.723375 4.754825 4.132421 4.196467 3.654207 5.595686 5.967222 4.602828 4.936290 5.024028 5.778233 4.560958 4.036168 3.838222 4.081409 3.023069 3.181927 3.738537 3.296244 3.996767 4.960395 3.802311 3.636042 3.639679 4.374962 3.508224 3.557599 2.624721 1.803386 2.349965 2.289888 0.980256 0.000000 6.385492 3.510193 3.533498 4.916224 4.201426 5.805733 5.974352 5.131499 5.053942 3.594029 4.362675 3.830542 3.465726 4.412008 4.728513 3.826702 1.782058 2.243101 2.212761 3.529486 4.435813 3.717473 4.907117 4.759924 5.740283 3.400963 3.260230 2.774717 3.197109 3.788095 3.718766 0.984423 1.566238 0.000000 6.229649 6.560037 4.689816 4.203209 4.621913 3.650104 4.550415 3.847528 3.111093 7.149424 7.414194 5.608611 5.658687 2.826798 1.866965 3.073482 5.914128 6.243518 5.200527 3.970859 4.384147 3.438915 2.801186 3.172298 3.458310 2.937765 3.129953 3.028215 3.833714 4.608667 3.310302 5.344019 4.685182 5.383522 0.000000 6.265035 6.666542 4.775655 3.569277 4.046077 3.668397 4.585426 3.404585 3.247524 7.290105 7.670602 5.620981 5.502399 3.067535 2.219107 3.011206 6.007846 6.366614 5.412554 4.447493 5.010852 3.880106 1.839069 2.305897 2.482715 3.136637 3.492484 2.939750 3.309859 4.018103 2.606958 4.976326 4.263395 5.190715 0.979472 0.000000 5.420714 5.629597 3.751224 3.855953 4.137329 3.033029 3.843489 3.393629 2.327523 6.240330 6.484408 4.686882 4.810526 2.967256 2.135930 3.175556 5.220267 5.447219 4.520409 3.391061 3.842882 3.071496 3.041500 3.157284 3.852993 2.005694 2.269349 2.261668 3.846229 4.731231 3.409517 4.835726 4.316553 4.786656 0.973102 1.525076 0.000000 4.394384 3.697593 2.959981 2.796019 1.816988 4.350617 4.264145 3.173029 4.093311 4.391118 5.208313 2.761127 1.803831 6.237447 6.064717 5.639587 4.508095 4.317909 4.806044 5.635530 6.486948 5.827765 4.452640 3.713241 5.116593 3.669946 4.319034 3.032425 4.520042 5.110042 4.331210 2.688824 3.186179 3.182508 5.698138 5.249093 5.054769 0.000000 4.923875 4.209814 3.804694 3.383124 2.433412 5.160286 5.003025 3.881322 4.991620 4.825584 5.693020 3.437027 2.455866 7.065540 6.936870 6.405121 5.085564 4.871906 5.513340 6.494898 7.357384 6.689771 5.113105 4.363616 5.672880 4.630921 5.253155 3.978942 5.122342 5.585914 4.965724 3.140034 3.728432 3.716080 6.600868 6.093057 5.993547 0.964948 0.000000 0.965092 4.521723 3.462460 5.162555 5.024498 3.323534 2.377935 4.387917 3.567254 5.409255 5.382765 3.209879 3.789997 8.328109 7.770473 8.334803 7.055799 6.399402 6.889183 6.887785 7.157348 7.427249 7.215307 6.442636 7.910418 4.673422 5.332013 5.187234 8.245586 9.133876 7.849290 7.072343 7.394129 6.936837 6.644471 6.804958 5.812077 5.223700 5.770208 0.000000 5.098015 3.640370 3.075354 3.224652 2.315804 4.760984 4.806248 3.632431 4.328097 4.180113 5.038168 3.067301 2.229000 5.571333 5.528554 4.916965 3.758072 3.733560 4.093799 5.031247 5.931916 5.175093 4.245096 3.689462 4.963872 3.467216 3.940646 2.700960 3.764187 4.336111 3.750518 1.697747 2.261619 2.263819 5.456423 5.018799 4.846054 0.992924 1.567539 5.863777 0.000000 0.983810 3.349471 2.192330 4.100013 3.752560 2.931559 2.095703 3.480305 2.951418 4.311904 4.516790 1.791289 2.249223 7.372006 6.910806 7.244929 5.793876 5.172411 5.733039 5.978709 6.416877 6.493806 6.188539 5.393283 6.932985 3.662488 4.377366 3.988003 6.965415 7.824141 6.632008 5.584461 5.966313 5.498868 5.977083 6.009323 5.104051 3.709532 4.283140 1.547857 4.334475 0.000000 H28O14 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.968,-1.844,-.9997;2.7752,2.2069,-.1026;1.8477,.3055,-.5744;.4693,-2.6991,1.3139;.8462,-1.8771,1.692;1.2956,-2.6362,-1.3614;2.2551,-2.4448,-1.3079;.8039,-2.7325,.3915;.8835,-1.7616,-1.4685;2.7083,3.1885,-.0786;3.0098,3.4834,-.9465;2.6888,.4298,-.0859;2.4356,.1931,.8338;-3.5336,.7223,-1.2149;-3.189,-.1426,-1.5225;-3.4243,.6626,-.2437;-.0508,3.4013,.2633;.9145,3.3585,.0926;-.4744,3.0287,-.5343;-1.3216,2.1526,-1.9031;-1.3573,2.4552,-2.8187;-2.1928,1.7237,-1.7116;-2.1887,-2.3738,.9533;-1.2245,-2.521,1.1355;-2.6583,-3.1103,1.3636;.1008,-.0429,-1.0737;-.32,.759,-1.4604;-.2324,-.0783,-.1656;-2.8992,.2127,1.473;-3.5638,.2555,2.1721;-2.6899,-.7442,1.3596;-.5132,1.4602,2.1794;-1.3575,1.028,1.932;-.352,2.1448,1.4905;-2.2126,-1.7147,-1.7691;-2.2917,-2.0595,-.8557;-1.3667,-1.2344,-1.7442;1.514,-.3018,2.3033;1.9039,-.2733,3.1856;4.4312,-1.6343,-1.82;.7691,.3547,2.3052;3.6178,-.984,-.6748; 0.3398219 0.2954918 0.2295856 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 476 RedAO= T EigKep= 1.35D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 489 488 488 489 489 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74336420421 -1070.74336420 1 1.067085438791e+03 -5.117969510733e+03 1.685810457604e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT199.100S Tue Nov 5 04:40:30 2024 -19.13450 -19.13026 -19.13021 -19.12890 -19.12703 -19.12301 -19.12241 -19.12225 -19.11631 -19.11599 -19.11549 -19.11352 -19.11104 -19.11092 -1.03319 -1.02583 -1.02359 -1.01803 -1.01492 -1.01313 -1.01259 -1.00820 -1.00550 -1.00251 -0.99568 -0.99358 -0.99148 -0.98797 -0.54798 -0.54239 -0.53895 -0.53677 -0.53466 -0.53409 -0.53028 -0.52683 -0.52580 -0.52504 -0.52405 -0.52238 -0.52044 -0.51633 -0.44183 -0.43764 -0.43345 -0.42900 -0.41633 -0.40601 -0.40498 -0.40149 -0.39494 -0.39228 -0.38451 -0.38291 -0.37957 -0.36549 -0.33388 -0.33123 -0.32881 -0.32807 -0.32537 -0.32398 -0.32111 -0.31934 -0.31898 -0.31779 -0.31679 -0.31591 -0.31380 -0.31229 -0.00349 0.02876 0.03505 0.04258 0.05927 0.06111 0.07625 0.07702 0.08384 0.09407 0.10095 0.10945 0.11220 0.11359 0.11690 0.12391 0.12896 0.13386 0.13743 0.14457 0.15234 0.15708 0.16032 0.16663 0.16782 0.17391 0.17924 0.18082 0.18324 0.18523 0.18718 0.19136 0.20143 0.20334 0.20829 0.20903 0.21336 0.22547 0.22905 0.23094 0.23551 0.24065 0.24232 0.24432 0.24990 0.25325 0.25579 0.26020 0.26760 0.26786 0.27203 0.27468 0.27542 0.28095 0.28259 0.28431 0.28792 0.29011 0.29439 0.29651 0.30215 0.30355 0.30940 0.31612 0.32038 0.32523 0.33263 0.35043 0.36597 0.37582 0.38412 0.39813 0.41285 0.42096 0.43346 0.44413 0.46606 0.46919 0.47759 0.49087 0.49889 0.51060 0.51111 0.51454 0.51841 0.52939 0.54257 0.55181 0.55708 0.56260 0.56644 0.57300 0.57745 0.57984 0.58641 0.59207 0.60371 0.61321 0.61830 0.62604 0.63644 0.64229 0.64607 0.65531 0.67016 0.67436 0.67770 0.68375 0.70289 0.71782 0.72589 0.74027 0.92718 0.94042 0.95048 0.96405 0.97135 0.97433 0.98798 0.99838 1.00301 1.00451 1.00931 1.01740 1.02328 1.02759 1.03004 1.04021 1.04437 1.04882 1.05676 1.06325 1.06526 1.07120 1.07924 1.08370 1.09467 1.09712 1.10049 1.10530 1.10730 1.11468 1.12211 1.12689 1.12984 1.13053 1.13582 1.14029 1.14968 1.16017 1.17533 1.18177 1.19943 1.23991 1.25252 1.25390 1.25597 1.26590 1.27894 1.28352 1.28816 1.29777 1.30288 1.30646 1.30960 1.31650 1.32566 1.33239 1.34409 1.35080 1.35640 1.36300 1.36891 1.38122 1.38605 1.39054 1.40641 1.41695 1.42382 1.43546 1.44297 1.45421 1.46109 1.46229 1.48124 1.49029 1.50088 1.50936 1.51731 1.52035 1.53460 1.54285 1.55232 1.56767 1.57323 1.57828 1.58763 1.59517 1.61174 1.61469 1.62227 1.63391 1.64114 1.64687 1.67034 1.67654 1.69540 1.70576 1.71035 1.73174 1.73564 1.73801 1.75554 1.76093 1.77707 1.78696 1.79312 1.80020 1.80573 1.82095 1.82597 1.85320 1.86246 1.87840 2.03154 2.03345 2.03702 2.04262 2.04696 2.05402 2.11552 2.16838 2.23726 2.24325 2.24801 2.27167 2.29278 2.30551 2.31587 2.32174 2.33318 2.33651 2.35130 2.36052 2.37165 2.39378 2.41207 2.44189 2.44899 2.46508 2.48246 2.55515 2.56791 2.57121 2.57781 2.58761 2.59287 2.60213 2.65407 2.67065 2.69227 2.70110 2.71525 2.72409 2.72505 2.74257 2.75201 2.75399 2.76029 2.77485 2.77737 2.79233 2.79627 2.82423 2.83560 2.84390 2.85533 2.87096 2.88538 2.91604 3.07154 3.07389 3.07783 3.08050 3.08838 3.09462 3.09734 3.10041 3.10989 3.11333 3.11870 3.12381 3.13001 3.13438 3.13628 3.13995 3.14546 3.14918 3.15216 3.15428 3.16448 3.16634 3.17795 3.18402 3.18870 3.19309 3.19950 3.22203 3.29604 3.29807 3.30873 3.31262 3.31814 3.32585 3.33344 3.33990 3.35124 3.36139 3.37338 3.37877 3.39372 3.40104 3.67382 3.68533 3.70128 3.70884 3.71094 3.72241 3.73681 3.73982 3.74948 3.75540 3.76110 3.77865 3.79092 3.85050 3.90155 3.91057 3.92274 3.92467 3.93049 3.93093 3.93667 3.93776 3.94226 3.95344 3.96088 3.97259 3.97737 4.00707 5.00508 5.01397 5.02446 5.03118 5.03664 5.04152 5.04500 5.04896 5.05453 5.06082 5.07495 5.08880 5.21015 5.21898 5.36163 5.37888 5.38244 5.40934 5.41918 5.44292 5.44873 5.46131 5.46471 5.48746 5.49480 5.50397 5.51813 5.55240 5.65688 5.66321 5.66940 5.67330 5.67967 5.68232 5.68888 5.70441 5.71252 5.73195 5.75266 5.76870 5.77393 5.81214 49.87508 49.88211 49.89653 49.91174 49.91623 49.92221 49.92546 49.93338 49.93833 49.94543 49.95450 49.95841 49.96733 49.97791 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.749906 0.411000 0.380291 -0.784324 0.401537 -0.754889 0.413079 0.381773 0.341775 -0.751622 0.319153 -0.747637 0.393509 -0.719835 0.353773 0.360983 -0.786572 0.411086 0.393483 -0.795047 0.346875 0.414779 -0.793946 0.438264 0.343389 -0.774632 0.478094 0.347870 -0.741469 0.338026 0.426869 -0.784612 0.383283 0.385239 -0.692518 0.371087 0.328254 -0.796196 0.344629 0.321910 0.439883 0.403311 -0.00000 -0.8038 0.9688 0.1414 1.2668 -96.8816 -132.8152 -83.3320 14.5406 -24.3347 -27.3527 7.4613 -28.4722 21.0109 14.5406 -24.3347 -27.3527 8.8983 -15.9958 6.6956 -48.5356 -7.4183 39.8190 29.3227 31.4996 -29.1036 16.2892 -2983.1648 -2838.4632 -1040.0047 166.3181 -498.5007 197.2543 -277.1796 -25.4635 -178.0590 -914.4671 -482.2391 -620.7623 -82.4563 -131.5928 -25.9951 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTA LAMSABHI 05-Nov-2024 0 Wavefunction 14H2O CONF198 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7433642 RMSD=8.806e-10 Dipole=-0.0633868,-0.074956,0.4886236 Quadrupole=25.24401,-7.6251199,-17.61889,-23.3725049,-0.3313237,13.0345976 PG=C01 [X(H28O14)] 0 1.3988577644 -1.1362650576 -4.1161919339 0 0.767775011 -3.4343880149 -0.5165007752 0 0.8784863962 -1.3554804376 -1.1198091368 0 -1.5178976503 1.379162758 -2.2479868318 0 -1.7404627145 0.4639083841 -1.9769230664 0 1.2454166675 1.2834427306 -2.6944410372 0 1.3653779131 0.4961239339 -3.2652428449 0 -0.5631935449 1.3528350894 -2.4757828172 0 1.3798979503 0.9464145488 -1.791910338 0 0.8398219003 -4.1030895522 0.2020743642 0 1.7712501505 -4.3546131056 0.2204617034 0 0.5455392907 -2.0968950456 -1.6685718394 0 -0.4227515927 -1.9292098754 -1.684554303 0 0.700895665 2.0479000084 3.1143298078 0 0.9637759727 2.5002642099 2.2851179715 0 -0.241454945 1.8366160149 2.9529184956 0 0.0908238268 -2.4827783418 2.3440488127 0 0.4064388348 -3.0629505326 1.6184463709 0 0.7663046492 -1.7824654413 2.4318838279 0 1.8809976313 -0.3296908404 2.5084588381 0 2.8066346666 -0.3532041637 2.7798842149 0 1.5088429417 0.524481772 2.8422675176 0 -1.5492722456 2.9822052114 -0.0731411773 0 -1.591473215 2.4121397693 -0.8842046518 0 -2.1058515477 3.7501070842 -0.2513626673 0 1.0545115052 0.1530157693 -0.0636207393 0 1.4541359724 -0.0734325338 0.8074129429 0 0.1066484104 0.230805552 0.1168373959 0 -1.8919969877 1.4907715428 2.1903052076 0 -2.6785757366 1.7719090237 2.6745005445 0 -1.8510403849 2.0634846068 1.3886164895 0 -2.0728801009 -1.1314162902 1.2739122994 0 -2.0103423387 -0.2106476713 1.6043289656 0 -1.2972572259 -1.6042823208 1.6532473757 0 1.1901933385 3.0311193658 0.509593277 0 0.2439758657 3.1620547742 0.2930439541 0 1.3515494852 2.1161976968 0.2200950519 0 -2.0643793255 -1.2327061484 -1.4129895903 0 -2.8655300507 -1.6778333938 -1.7148915046 0 2.2998957922 -1.4429299347 -4.2758469449 0 -2.113042911 -1.2108428122 -0.4214998979 0 1.1175846704 -1.5847643779 -3.286966405 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(H28O14)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3989,-1.1363,-4.1162;.7678,-3.4344,-.5165;.8785,-1.3555,-1.1198;-1.5179,1.3792,-2.248;-1.7405,.4639,-1.9769;1.2454,1.2834,-2.6944;1.3654,.4961,-3.2652;-.5632,1.3528,-2.4758;1.3799,.9464,-1.7919;.8398,-4.1031,.2021;1.7712,-4.3546,.2205;.5455,-2.0969,-1.6686;-.4228,-1.9292,-1.6846;.7009,2.0479,3.1143;.9638,2.5003,2.2851;-.2415,1.8366,2.9529;.0908,-2.4828,2.344;.4064,-3.063,1.6184;.7663,-1.7825,2.4319;1.881,-.3297,2.5085;2.8066,-.3532,2.7799;1.5088,.5245,2.8423;-1.5493,2.9822,-.0731;-1.5915,2.4121,-.8842;-2.1059,3.7501,-.2514;1.0545,.153,-.0636;1.4541,-.0734,.8074;.1066,.2308,.1168;-1.892,1.4908,2.1903;-2.6786,1.7719,2.6745;-1.851,2.0635,1.3886;-2.0729,-1.1314,1.2739;-2.0103,-.2106,1.6043;-1.2973,-1.6043,1.6532;1.1902,3.0311,.5096;.244,3.1621,.293;1.3515,2.1162,.2201;-2.0644,-1.2327,-1.413;-2.8655,-1.6778,-1.7149;2.2999,-1.4429,-4.2758;-2.113,-1.2108,-.4215;1.1176,-1.5848,-3.287; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF198/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction 14H2O CONF198 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 476 A 476 728 490 70 70 1294.3630670350 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0460851231 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.317107 0.000000 3.049123 2.167509 0.000000 4.280774 5.602911 3.807061 0.000000 4.122179 4.860124 3.302077 0.980154 0.000000 2.810677 5.218189 3.094837 2.800784 3.178356 0.000000 1.841176 4.833388 2.875480 3.182428 3.362596 0.979835 0.000000 3.568782 5.341139 3.354412 0.981857 1.557246 1.823101 2.253129 0.000000 3.120929 4.603563 2.449868 2.965214 3.162861 0.972746 1.540676 2.099634 0.000000 5.268965 0.984227 3.049299 6.451103 5.680085 6.129359 5.783707 6.237506 5.455745 0.000000 5.413225 1.548189 3.404137 7.056055 6.354430 6.368739 5.987029 6.730106 5.683634 0.964967 0.000000 2.764382 1.779198 0.980658 4.083684 3.446534 3.601239 3.153608 3.712346 3.158022 2.758756 3.188747 0.000000 3.140045 2.246612 1.530138 3.530174 2.747518 3.758164 3.402679 3.378992 3.395628 3.143121 3.784879 0.982833 0.000000 7.931362 6.575932 5.435298 5.841634 5.864309 5.884107 6.599128 5.773248 5.074003 6.806997 7.107201 6.330846 6.333188 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AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.968,-1.844,-.9997;2.7752,2.2069,-.1026;1.8477,.3055,-.5744;.4693,-2.6991,1.3139;.8462,-1.8771,1.692;1.2956,-2.6362,-1.3614;2.2551,-2.4448,-1.3079;.8039,-2.7325,.3915;.8835,-1.7616,-1.4685;2.7083,3.1885,-.0786;3.0098,3.4834,-.9465;2.6888,.4298,-.0859;2.4356,.1931,.8338;-3.5336,.7223,-1.2149;-3.189,-.1426,-1.5225;-3.4243,.6626,-.2437;-.0508,3.4013,.2633;.9145,3.3585,.0926;-.4744,3.0287,-.5343;-1.3216,2.1526,-1.9031;-1.3573,2.4552,-2.8187;-2.1928,1.7237,-1.7116;-2.1887,-2.3738,.9533;-1.2245,-2.521,1.1355;-2.6583,-3.1103,1.3636;.1008,-.0429,-1.0737;-.32,.759,-1.4604;-.2324,-.0783,-.1656;-2.8992,.2127,1.473;-3.5638,.2555,2.1721;-2.6899,-.7442,1.3596;-.5132,1.4602,2.1794;-1.3575,1.028,1.932;-.352,2.1448,1.4905;-2.2126,-1.7147,-1.7691;-2.2917,-2.0595,-.8557;-1.3667,-1.2344,-1.7442;1.514,-.3018,2.3033;1.9039,-.2733,3.1856;4.4312,-1.6343,-1.82;.7691,.3547,2.3052;3.6178,-.984,-.6748; 0.3398219 0.2954918 0.2295856 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 476 RedAO= T EigKep= 1.35D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 489 488 488 489 489 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74336420421 -1070.74336420 1 1.067085438791e+03 -5.117969510733e+03 1.685810457604e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT13195.300S Tue Nov 5 05:11:59 2024 -19.13450 -19.13026 -19.13021 -19.12890 -19.12703 -19.12301 -19.12241 -19.12225 -19.11631 -19.11599 -19.11549 -19.11352 -19.11104 -19.11092 -1.03319 -1.02583 -1.02359 -1.01803 -1.01492 -1.01313 -1.01259 -1.00820 -1.00550 -1.00251 -0.99568 -0.99358 -0.99148 -0.98797 -0.54798 -0.54239 -0.53895 -0.53677 -0.53466 -0.53409 -0.53028 -0.52683 -0.52580 -0.52504 -0.52405 -0.52238 -0.52044 -0.51633 -0.44183 -0.43764 -0.43345 -0.42900 -0.41633 -0.40601 -0.40498 -0.40149 -0.39494 -0.39228 -0.38451 -0.38291 -0.37957 -0.36549 -0.33388 -0.33123 -0.32881 -0.32807 -0.32537 -0.32398 -0.32111 -0.31934 -0.31898 -0.31779 -0.31679 -0.31591 -0.31380 -0.31229 -0.00349 0.02876 0.03505 0.04258 0.05927 0.06111 0.07625 0.07702 0.08384 0.09407 0.10095 0.10945 0.11220 0.11359 0.11690 0.12391 0.12896 0.13386 0.13743 0.14457 0.15234 0.15708 0.16032 0.16663 0.16782 0.17391 0.17924 0.18082 0.18324 0.18523 0.18718 0.19136 0.20143 0.20334 0.20829 0.20903 0.21336 0.22547 0.22905 0.23094 0.23551 0.24065 0.24232 0.24432 0.24990 0.25325 0.25579 0.26020 0.26760 0.26786 0.27203 0.27468 0.27542 0.28095 0.28259 0.28431 0.28792 0.29011 0.29439 0.29651 0.30215 0.30355 0.30940 0.31612 0.32038 0.32523 0.33263 0.35043 0.36597 0.37582 0.38412 0.39813 0.41285 0.42096 0.43346 0.44413 0.46606 0.46919 0.47759 0.49087 0.49889 0.51060 0.51111 0.51454 0.51841 0.52939 0.54257 0.55181 0.55708 0.56260 0.56644 0.57300 0.57745 0.57984 0.58641 0.59207 0.60371 0.61321 0.61830 0.62604 0.63644 0.64229 0.64607 0.65531 0.67016 0.67436 0.67770 0.68375 0.70289 0.71782 0.72589 0.74027 0.92718 0.94042 0.95048 0.96405 0.97135 0.97433 0.98798 0.99838 1.00301 1.00451 1.00931 1.01740 1.02328 1.02759 1.03004 1.04021 1.04437 1.04882 1.05676 1.06325 1.06526 1.07120 1.07924 1.08370 1.09467 1.09712 1.10049 1.10530 1.10730 1.11468 1.12211 1.12689 1.12984 1.13053 1.13582 1.14029 1.14968 1.16017 1.17533 1.18177 1.19943 1.23991 1.25252 1.25390 1.25597 1.26590 1.27894 1.28352 1.28816 1.29777 1.30288 1.30646 1.30960 1.31650 1.32566 1.33239 1.34409 1.35080 1.35640 1.36300 1.36891 1.38122 1.38605 1.39054 1.40641 1.41695 1.42382 1.43546 1.44297 1.45421 1.46109 1.46229 1.48124 1.49029 1.50088 1.50936 1.51731 1.52035 1.53460 1.54285 1.55232 1.56767 1.57323 1.57828 1.58763 1.59517 1.61174 1.61469 1.62227 1.63391 1.64114 1.64687 1.67034 1.67654 1.69540 1.70576 1.71035 1.73174 1.73564 1.73801 1.75554 1.76093 1.77707 1.78696 1.79312 1.80020 1.80573 1.82095 1.82597 1.85320 1.86246 1.87840 2.03154 2.03345 2.03702 2.04262 2.04696 2.05402 2.11552 2.16838 2.23726 2.24325 2.24801 2.27167 2.29278 2.30551 2.31587 2.32174 2.33318 2.33651 2.35130 2.36052 2.37165 2.39378 2.41207 2.44189 2.44899 2.46508 2.48246 2.55515 2.56791 2.57121 2.57781 2.58761 2.59287 2.60213 2.65407 2.67065 2.69227 2.70110 2.71525 2.72409 2.72505 2.74257 2.75201 2.75399 2.76029 2.77485 2.77737 2.79233 2.79627 2.82423 2.83560 2.84390 2.85533 2.87096 2.88538 2.91604 3.07154 3.07389 3.07783 3.08050 3.08838 3.09462 3.09734 3.10041 3.10989 3.11333 3.11870 3.12381 3.13001 3.13438 3.13628 3.13995 3.14546 3.14918 3.15216 3.15428 3.16448 3.16634 3.17795 3.18402 3.18870 3.19309 3.19950 3.22203 3.29604 3.29807 3.30873 3.31262 3.31814 3.32585 3.33344 3.33990 3.35124 3.36139 3.37338 3.37877 3.39372 3.40104 3.67382 3.68533 3.70128 3.70884 3.71094 3.72241 3.73681 3.73982 3.74948 3.75540 3.76110 3.77865 3.79092 3.85050 3.90155 3.91057 3.92274 3.92467 3.93049 3.93093 3.93667 3.93776 3.94226 3.95344 3.96088 3.97259 3.97737 4.00707 5.00508 5.01397 5.02446 5.03118 5.03664 5.04152 5.04500 5.04896 5.05453 5.06082 5.07495 5.08880 5.21015 5.21898 5.36163 5.37888 5.38244 5.40934 5.41918 5.44292 5.44873 5.46131 5.46471 5.48746 5.49480 5.50397 5.51813 5.55240 5.65688 5.66321 5.66940 5.67330 5.67967 5.68232 5.68888 5.70441 5.71252 5.73195 5.75266 5.76870 5.77393 5.81214 49.87508 49.88211 49.89653 49.91174 49.91623 49.92221 49.92546 49.93338 49.93833 49.94543 49.95450 49.95841 49.96733 49.97791 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.749906 0.411000 0.380291 -0.784324 0.401537 -0.754889 0.413079 0.381773 0.341775 -0.751622 0.319153 -0.747637 0.393509 -0.719835 0.353773 0.360983 -0.786572 0.411086 0.393483 -0.795047 0.346875 0.414779 -0.793946 0.438264 0.343389 -0.774632 0.478094 0.347870 -0.741469 0.338026 0.426869 -0.784612 0.383283 0.385239 -0.692518 0.371087 0.328254 -0.796196 0.344629 0.321910 0.439883 0.403311 -0.00000 -0.8038 0.9688 0.1414 1.2668 -96.8816 -132.8152 -83.3320 14.5406 -24.3347 -27.3527 7.4613 -28.4722 21.0109 14.5406 -24.3347 -27.3527 8.8983 -15.9958 6.6956 -48.5356 -7.4183 39.8190 29.3227 31.4996 -29.1036 16.2892 -2983.1648 -2838.4632 -1040.0047 166.3181 -498.5007 197.2543 -277.1796 -25.4635 -178.0590 -914.4671 -482.2391 -620.7623 -82.4563 -131.5928 -25.9951 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTA LAMSABHI 05-Nov-2024 0 Wavefunction 14H2O CONF198 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7433642 RMSD=8.806e-10 Dipole=-0.0633868,-0.074956,0.4886236 Quadrupole=25.24401,-7.6251199,-17.61889,-23.3725049,-0.3313237,13.0345976 PG=C01 [X(H28O14)] 0 1.3988577644 -1.1362650576 -4.1161919339 0 0.767775011 -3.4343880149 -0.5165007752 0 0.8784863962 -1.3554804376 -1.1198091368 0 -1.5178976503 1.379162758 -2.2479868318 0 -1.7404627145 0.4639083841 -1.9769230664 0 1.2454166675 1.2834427306 -2.6944410372 0 1.3653779131 0.4961239339 -3.2652428449 0 -0.5631935449 1.3528350894 -2.4757828172 0 1.3798979503 0.9464145488 -1.791910338 0 0.8398219003 -4.1030895522 0.2020743642 0 1.7712501505 -4.3546131056 0.2204617034 0 0.5455392907 -2.0968950456 -1.6685718394 0 -0.4227515927 -1.9292098754 -1.684554303 0 0.700895665 2.0479000084 3.1143298078 0 0.9637759727 2.5002642099 2.2851179715 0 -0.241454945 1.8366160149 2.9529184956 0 0.0908238268 -2.4827783418 2.3440488127 0 0.4064388348 -3.0629505326 1.6184463709 0 0.7663046492 -1.7824654413 2.4318838279 0 1.8809976313 -0.3296908404 2.5084588381 0 2.8066346666 -0.3532041637 2.7798842149 0 1.5088429417 0.524481772 2.8422675176 0 -1.5492722456 2.9822052114 -0.0731411773 0 -1.591473215 2.4121397693 -0.8842046518 0 -2.1058515477 3.7501070842 -0.2513626673 0 1.0545115052 0.1530157693 -0.0636207393 0 1.4541359724 -0.0734325338 0.8074129429 0 0.1066484104 0.230805552 0.1168373959 0 -1.8919969877 1.4907715428 2.1903052076 0 -2.6785757366 1.7719090237 2.6745005445 0 -1.8510403849 2.0634846068 1.3886164895 0 -2.0728801009 -1.1314162902 1.2739122994 0 -2.0103423387 -0.2106476713 1.6043289656 0 -1.2972572259 -1.6042823208 1.6532473757 0 1.1901933385 3.0311193658 0.509593277 0 0.2439758657 3.1620547742 0.2930439541 0 1.3515494852 2.1161976968 0.2200950519 0 -2.0643793255 -1.2327061484 -1.4129895903 0 -2.8655300507 -1.6778333938 -1.7148915046 0 2.2998957922 -1.4429299347 -4.2758469449 0 -2.113042911 -1.2108428122 -0.4214998979 0 1.1175846704 -1.5847643779 -3.286966405 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(H28O14)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3989,-1.1363,-4.1162;.7678,-3.4344,-.5165;.8785,-1.3555,-1.1198;-1.5179,1.3792,-2.248;-1.7405,.4639,-1.9769;1.2454,1.2834,-2.6944;1.3654,.4961,-3.2652;-.5632,1.3528,-2.4758;1.3799,.9464,-1.7919;.8398,-4.1031,.2021;1.7712,-4.3546,.2205;.5455,-2.0969,-1.6686;-.4228,-1.9292,-1.6846;.7009,2.0479,3.1143;.9638,2.5003,2.2851;-.2415,1.8366,2.9529;.0908,-2.4828,2.344;.4064,-3.063,1.6184;.7663,-1.7825,2.4319;1.881,-.3297,2.5085;2.8066,-.3532,2.7799;1.5088,.5245,2.8423;-1.5493,2.9822,-.0731;-1.5915,2.4121,-.8842;-2.1059,3.7501,-.2514;1.0545,.153,-.0636;1.4541,-.0734,.8074;.1066,.2308,.1168;-1.892,1.4908,2.1903;-2.6786,1.7719,2.6745;-1.851,2.0635,1.3886;-2.0729,-1.1314,1.2739;-2.0103,-.2106,1.6043;-1.2973,-1.6043,1.6532;1.1902,3.0311,.5096;.244,3.1621,.293;1.3515,2.1162,.2201;-2.0644,-1.2327,-1.413;-2.8655,-1.6778,-1.7149;2.2999,-1.4429,-4.2758;-2.113,-1.2108,-.4215;1.1176,-1.5848,-3.287; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF198/opt-b3lyp.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 14H2O CONF198 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 882 A 798 A 798 1120 882 70 70 1294.3630670350 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0460851231 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.317107 0.000000 3.049123 2.167509 0.000000 4.280774 5.602911 3.807061 0.000000 4.122179 4.860124 3.302077 0.980154 0.000000 2.810677 5.218189 3.094837 2.800784 3.178356 0.000000 1.841176 4.833388 2.875480 3.182428 3.362596 0.979835 0.000000 3.568782 5.341139 3.354412 0.981857 1.557246 1.823101 2.253129 0.000000 3.120929 4.603563 2.449868 2.965214 3.162861 0.972746 1.540676 2.099634 0.000000 5.268965 0.984227 3.049299 6.451103 5.680085 6.129359 5.783707 6.237506 5.455745 0.000000 5.413225 1.548189 3.404137 7.056055 6.354430 6.368739 5.987029 6.730106 5.683634 0.964967 0.000000 2.764382 1.779198 0.980658 4.083684 3.446534 3.601239 3.153608 3.712346 3.158022 2.758756 3.188747 0.000000 3.140045 2.246612 1.530138 3.530174 2.747518 3.758164 3.402679 3.378992 3.395628 3.143121 3.784879 0.982833 0.000000 7.931362 6.575932 5.435298 5.841634 5.864309 5.884107 6.599128 5.773248 5.074003 6.806997 7.107201 6.330846 6.333188 0.000000 7.374985 6.565636 5.144664 5.288158 5.442853 5.133808 5.914758 5.129757 4.382895 6.925223 7.204454 6.077866 6.107454 0.980475 0.000000 7.842255 6.390532 5.294418 5.374754 5.332419 5.865958 6.560820 5.459703 5.092607 6.634486 7.060356 6.119644 5.976660 0.979142 1.529369 0.000000 6.727463 3.089752 3.726865 6.212034 5.541423 6.395615 6.477847 6.194388 5.525146 2.788272 3.291993 4.056698 4.098761 4.636008 5.059272 4.374734 0.000000 6.130505 2.196936 3.261338 6.195543 5.474907 6.180293 6.118578 6.099349 5.352865 1.809923 2.342107 3.428863 3.589253 5.333401 5.630669 5.119212 0.981179 0.000000 6.610219 3.379619 3.579026 6.092180 5.546860 5.992374 6.165072 5.973514 5.065937 3.219123 3.537831 4.118415 4.287243 3.891235 4.289791 3.792731 0.976948 1.559111 0.000000 6.690965 4.475354 3.901487 6.090685 5.819229 5.484189 5.855208 5.800658 4.513615 4.543346 4.631088 4.728006 5.044510 2.722620 2.983257 3.065165 2.804913 3.230659 1.832746 0.000000 7.081729 4.951444 4.464294 6.854354 6.631062 5.923196 6.272331 6.472121 4.962448 4.957328 4.861475 5.285998 5.730963 3.211120 3.432667 3.757140 3.478601 3.801658 2.515321 0.964898 0.000000 7.154742 5.244345 4.430537 5.983505 5.812594 5.594690 6.109261 5.767249 4.655132 5.369602 5.545114 5.305397 5.499434 1.745738 2.123966 2.190316 3.361936 3.947493 2.458004 0.989716 1.567957 0.000000 6.480704 6.836516 5.079866 2.701978 3.162714 4.191335 4.986512 3.065923 3.959627 7.482307 8.058596 5.721092 5.290340 4.012001 3.479808 3.489957 6.196674 6.574966 5.859960 5.422183 6.183740 4.887953 0.000000 5.654998 6.315310 4.511227 1.712413 2.238713 3.549487 4.252461 2.170854 3.435306 7.038424 7.636566 5.051084 4.566595 4.623408 4.072060 4.108198 6.100161 6.342833 5.843823 5.575469 6.357360 5.202096 0.992260 0.000000 7.148183 7.742415 5.977248 3.154929 3.729634 4.825356 5.632168 3.615903 4.731219 8.399720 8.996723 6.574632 6.094383 4.701407 4.173542 4.171911 7.100028 7.498369 6.786638 6.336902 7.082241 5.748149 0.964996 1.566918 0.000000 4.266632 3.627228 1.849886 3.590568 3.401362 2.869761 3.234926 3.142461 1.929337 4.269791 4.573088 2.810164 3.024135 3.716854 3.321804 3.689654 3.697699 3.686704 3.171229 2.744390 3.378123 2.964556 3.845009 3.574666 4.791890 0.000000 5.037316 3.676936 2.385205 4.503164 4.271618 3.761337 4.113247 4.108921 2.793221 4.120916 4.332849 3.324222 3.629947 3.223242 3.007986 3.335642 3.166199 3.269964 2.456178 1.772410 2.407938 2.121586 4.374101 4.279647 5.330476 0.984722 0.000000 4.632194 3.777810 2.154375 3.090351 2.801783 3.210627 3.618461 2.903329 2.403451 4.396300 4.879314 2.966227 2.861982 3.555267 3.253698 3.277676 3.510592 3.632290 3.138128 3.030235 3.837032 3.079020 3.216887 2.940055 4.173273 0.968019 1.544402 0.000000 7.583070 6.217587 5.170453 4.455428 4.294555 5.809225 6.431393 4.853568 5.182631 6.535073 7.174133 5.805503 5.373034 2.808435 3.030430 1.850804 4.443457 5.132856 4.223625 4.201285 5.081829 3.595064 2.732220 3.223638 3.333478 3.943562 3.944075 3.143464 0.000000 8.437799 7.011801 6.068776 5.072702 4.922059 6.667972 7.298064 5.583537 6.091098 7.280633 7.959744 6.650176 6.147226 3.419130 3.734815 2.453826 5.087351 5.831675 4.955769 5.023346 5.883430 4.372493 3.207753 3.775721 3.577982 4.904494 4.895979 4.083395 0.965500 0.000000 7.148647 6.380773 5.042999 3.715396 3.727966 5.183423 5.870296 4.134871 4.669321 6.831929 7.461739 5.691990 5.236984 3.080699 2.986249 2.255942 5.035096 5.606190 4.767623 4.572684 5.428623 3.971202 1.752669 2.314012 2.366254 3.768437 3.978493 2.967942 0.986095 1.556704 0.000000 6.411413 4.071680 3.806661 4.360595 3.636412 5.708806 5.922367 4.744562 5.063430 4.296919 5.126021 4.055426 3.480219 4.603153 4.840756 3.870710 2.766403 3.161732 3.134603 4.219007 5.165581 4.246231 4.360115 4.176842 5.114374 3.635841 3.711710 2.818655 2.783588 3.279910 3.204647 0.000000 6.723375 4.754825 4.132421 4.196467 3.654207 5.595686 5.967222 4.602828 4.936290 5.024028 5.778233 4.560958 4.036168 3.838222 4.081409 3.023069 3.181927 3.738537 3.296244 3.996767 4.960395 3.802311 3.636042 3.639679 4.374962 3.508224 3.557599 2.624721 1.803386 2.349965 2.289888 0.980256 0.000000 6.385492 3.510193 3.533498 4.916224 4.201426 5.805733 5.974352 5.131499 5.053942 3.594029 4.362675 3.830542 3.465726 4.412008 4.728513 3.826702 1.782058 2.243101 2.212761 3.529486 4.435813 3.717473 4.907117 4.759924 5.740283 3.400963 3.260230 2.774717 3.197109 3.788095 3.718766 0.984423 1.566238 0.000000 6.229649 6.560037 4.689816 4.203209 4.621913 3.650104 4.550415 3.847528 3.111093 7.149424 7.414194 5.608611 5.658687 2.826798 1.866965 3.073482 5.914128 6.243518 5.200527 3.970859 4.384147 3.438915 2.801186 3.172298 3.458310 2.937765 3.129953 3.028215 3.833714 4.608667 3.310302 5.344019 4.685182 5.383522 0.000000 6.265035 6.666542 4.775655 3.569277 4.046077 3.668397 4.585426 3.404585 3.247524 7.290105 7.670602 5.620981 5.502399 3.067535 2.219107 3.011206 6.007846 6.366614 5.412554 4.447493 5.010852 3.880106 1.839069 2.305897 2.482715 3.136637 3.492484 2.939750 3.309859 4.018103 2.606958 4.976326 4.263395 5.190715 0.979472 0.000000 5.420714 5.629597 3.751224 3.855953 4.137329 3.033029 3.843489 3.393629 2.327523 6.240330 6.484408 4.686882 4.810526 2.967256 2.135930 3.175556 5.220267 5.447219 4.520409 3.391061 3.842882 3.071496 3.041500 3.157284 3.852993 2.005694 2.269349 2.261668 3.846229 4.731231 3.409517 4.835726 4.316553 4.786656 0.973102 1.525076 0.000000 4.394384 3.697593 2.959981 2.796019 1.816988 4.350617 4.264145 3.173029 4.093311 4.391118 5.208313 2.761127 1.803831 6.237447 6.064717 5.639587 4.508095 4.317909 4.806044 5.635530 6.486948 5.827765 4.452640 3.713241 5.116593 3.669946 4.319034 3.032425 4.520042 5.110042 4.331210 2.688824 3.186179 3.182508 5.698138 5.249093 5.054769 0.000000 4.923875 4.209814 3.804694 3.383124 2.433412 5.160286 5.003025 3.881322 4.991620 4.825584 5.693020 3.437027 2.455866 7.065540 6.936870 6.405121 5.085564 4.871906 5.513340 6.494898 7.357384 6.689771 5.113105 4.363616 5.672880 4.630921 5.253155 3.978942 5.122342 5.585914 4.965724 3.140034 3.728432 3.716080 6.600868 6.093057 5.993547 0.964948 0.000000 0.965092 4.521723 3.462460 5.162555 5.024498 3.323534 2.377935 4.387917 3.567254 5.409255 5.382765 3.209879 3.789997 8.328109 7.770473 8.334803 7.055799 6.399402 6.889183 6.887785 7.157348 7.427249 7.215307 6.442636 7.910418 4.673422 5.332013 5.187234 8.245586 9.133876 7.849290 7.072343 7.394129 6.936837 6.644471 6.804958 5.812077 5.223700 5.770208 0.000000 5.098015 3.640370 3.075354 3.224652 2.315804 4.760984 4.806248 3.632431 4.328097 4.180113 5.038168 3.067301 2.229000 5.571333 5.528554 4.916965 3.758072 3.733560 4.093799 5.031247 5.931916 5.175093 4.245096 3.689462 4.963872 3.467216 3.940646 2.700960 3.764187 4.336111 3.750518 1.697747 2.261619 2.263819 5.456423 5.018799 4.846054 0.992924 1.567539 5.863777 0.000000 0.983810 3.349471 2.192330 4.100013 3.752560 2.931559 2.095703 3.480305 2.951418 4.311904 4.516790 1.791289 2.249223 7.372006 6.910806 7.244929 5.793876 5.172411 5.733039 5.978709 6.416877 6.493806 6.188539 5.393283 6.932985 3.662488 4.377366 3.988003 6.965415 7.824141 6.632008 5.584461 5.966313 5.498868 5.977083 6.009323 5.104051 3.709532 4.283140 1.547857 4.334475 0.000000 H28O14 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.968,-1.844,-.9997;2.7752,2.2069,-.1026;1.8477,.3055,-.5744;.4693,-2.6991,1.3139;.8462,-1.8771,1.692;1.2956,-2.6362,-1.3614;2.2551,-2.4448,-1.3079;.8039,-2.7325,.3915;.8835,-1.7616,-1.4685;2.7083,3.1885,-.0786;3.0098,3.4834,-.9465;2.6888,.4298,-.0859;2.4356,.1931,.8338;-3.5336,.7223,-1.2149;-3.189,-.1426,-1.5225;-3.4243,.6626,-.2437;-.0508,3.4013,.2633;.9145,3.3585,.0926;-.4744,3.0287,-.5343;-1.3216,2.1526,-1.9031;-1.3573,2.4552,-2.8187;-2.1928,1.7237,-1.7116;-2.1887,-2.3738,.9533;-1.2245,-2.521,1.1355;-2.6583,-3.1103,1.3636;.1008,-.0429,-1.0737;-.32,.759,-1.4604;-.2324,-.0783,-.1656;-2.8992,.2127,1.473;-3.5638,.2555,2.1721;-2.6899,-.7442,1.3596;-.5132,1.4602,2.1794;-1.3575,1.028,1.932;-.352,2.1448,1.4905;-2.2126,-1.7147,-1.7691;-2.2917,-2.0595,-.8557;-1.3667,-1.2344,-1.7442;1.514,-.3018,2.3033;1.9039,-.2733,3.1856;4.4312,-1.6343,-1.82;.7691,.3547,2.3052;3.6178,-.984,-.6748; 0.3398219 0.2954918 0.2295856 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 798 RedAO= T EigKep= 7.90D-05 NBF= 798 NBsUse= 798 1.00D-06 EigRej= -1.00D+00 NBFU= 798 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 869 868 868 869 869 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.75429814267 -1070.78084084748 -0.026542704810 -1070.78095029117 -0.000109443691 -1070.78097016381 -0.000019872641 -1070.78098061976 -0.000010455944 -1070.78098070369 -0.000000083931 -1070.78098072308 -0.000000019391 -1070.78098072352 -0.000000000442 -1070.78098072 8 1.066988274179e+03 -5.118349235209e+03 1.686249730173e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323049106 LenY= 11322270300 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT3481S Tue Nov 5 05:19:17 2024 -19.13400 -19.12995 -19.12989 -19.12860 -19.12678 -19.12282 -19.12222 -19.12207 -19.11618 -19.11583 -19.11529 -19.11329 -19.11090 -19.11070 -1.03214 -1.02493 -1.02264 -1.01705 -1.01397 -1.01215 -1.01146 -1.00710 -1.00442 -1.00143 -0.99460 -0.99245 -0.99039 -0.98697 -0.54683 -0.54137 -0.53794 -0.53573 -0.53360 -0.53293 -0.52912 -0.52584 -0.52473 -0.52400 -0.52299 -0.52132 -0.51933 -0.51516 -0.44178 -0.43759 -0.43337 -0.42903 -0.41646 -0.40620 -0.40510 -0.40158 -0.39505 -0.39246 -0.38458 -0.38306 -0.37965 -0.36565 -0.33403 -0.33141 -0.32889 -0.32819 -0.32553 -0.32411 -0.32136 -0.31953 -0.31911 -0.31792 -0.31694 -0.31611 -0.31404 -0.31257 -0.00418 0.02735 0.03369 0.04118 0.05742 0.05943 0.07459 0.07595 0.08289 0.09240 0.09960 0.10815 0.11130 0.11284 0.11580 0.12229 0.12782 0.13233 0.13603 0.14305 0.15083 0.15558 0.15861 0.16441 0.16603 0.17163 0.17608 0.17800 0.18041 0.18097 0.18458 0.18891 0.19764 0.20097 0.20508 0.20617 0.20831 0.22178 0.22403 0.22769 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1.91132 1.92849 1.95789 1.96836 1.99214 2.00345 2.02296 2.06615 2.08060 2.09219 2.10636 2.12060 2.13723 2.15053 2.17671 2.18339 2.19151 2.19771 2.21874 2.23180 2.25370 2.26151 2.27098 2.27593 2.29039 2.30125 2.31024 2.31284 2.33688 2.34295 2.37266 2.38431 2.68767 2.70930 2.72575 2.73821 2.74177 2.75061 2.75303 2.76770 2.77270 2.78355 2.78999 2.79824 2.82201 2.83705 2.84754 2.86209 2.87076 2.88126 2.90231 2.90893 2.91737 2.93881 2.95272 2.96962 2.98072 3.01484 3.02804 3.08960 3.11728 3.12846 3.14503 3.15282 3.16254 3.16907 3.17123 3.18495 3.20391 3.20918 3.22055 3.22469 3.24467 3.25040 3.26744 3.27994 3.28594 3.28995 3.29628 3.29846 3.30420 3.32020 3.32533 3.33672 3.34821 3.35506 3.35695 3.36607 3.37001 3.37859 3.38312 3.39276 3.39748 3.40753 3.41013 3.42453 3.42605 3.43362 3.44897 3.45753 3.46112 3.46503 3.47718 3.47968 3.48806 3.49798 3.50319 3.50531 3.51158 3.51314 3.52234 3.52448 3.53360 3.54065 3.54798 3.55156 3.56092 3.56729 3.58286 3.59689 3.60097 3.60963 3.61613 3.61988 3.62792 3.64180 3.65563 3.67774 3.74415 3.76619 3.79967 3.82189 3.82577 3.84273 3.85304 3.86601 3.90050 3.91544 3.93043 3.97137 3.98482 3.99816 4.00251 4.01953 4.02852 4.04250 4.04548 4.06311 4.07070 4.08251 4.11038 4.11964 4.13978 4.14570 4.15447 4.16071 4.16453 4.17248 4.17846 4.18689 4.20630 4.21822 4.22568 4.23164 4.24583 4.24958 4.25222 4.26962 4.28006 4.29961 4.30987 4.32937 4.33191 4.34468 4.35428 4.35876 4.36903 4.37711 4.38640 4.39301 4.40391 4.41150 4.41934 4.43516 4.45054 4.46558 4.63290 4.64182 4.64990 4.65595 4.66067 4.66216 4.72708 4.74756 4.75345 4.76119 4.76790 4.78061 4.78600 4.80153 4.84159 4.85963 4.87097 4.87174 4.87910 4.88514 4.88981 4.90048 4.90629 4.91501 4.92927 4.93724 4.94741 4.97245 5.02479 5.02952 5.03079 5.03823 5.03858 5.04599 5.06429 5.08685 5.11534 5.14520 5.15008 5.15883 5.17023 5.18741 5.19046 5.20475 5.20725 5.21945 5.23005 5.23654 5.23955 5.24722 5.25515 5.26466 5.26679 5.27171 5.27853 5.28414 5.28855 5.29165 5.29448 5.31004 5.31394 5.32145 5.32545 5.32972 5.33964 5.34041 5.35594 5.36459 5.37092 5.37303 5.37866 5.39264 5.39737 5.40188 5.41062 5.41804 5.42021 5.42095 5.43305 5.43550 5.44009 5.44760 5.45192 5.46595 5.47077 5.47611 5.47858 5.48928 5.50015 5.50336 5.51076 5.52384 5.54268 5.55772 5.56139 5.56918 5.57470 5.57741 5.58069 5.58333 5.58432 5.58806 5.59492 5.59726 5.60090 5.60211 5.61124 5.61357 5.62076 5.63113 5.63406 5.63648 5.64949 5.66046 5.68082 5.68408 5.68769 5.69561 5.71843 5.72618 5.73604 5.74301 5.75521 5.75982 5.77031 5.78315 5.79123 5.81752 5.82835 5.85598 5.87367 5.90305 5.90731 5.92093 5.94143 5.96046 5.96733 5.97299 5.98429 6.00705 6.94061 6.95193 6.95738 6.95857 6.96018 6.97146 6.97886 6.99570 7.00113 7.00167 7.00509 7.01818 7.02290 7.03190 7.03403 7.04387 7.05283 7.06206 7.06437 7.08382 7.09055 7.09851 7.11497 7.12177 7.13456 7.14077 7.15385 7.18076 14.35386 14.37354 14.37524 14.37823 14.37926 14.37998 14.38467 14.38828 14.39307 14.39357 14.39587 14.39709 14.39971 14.40256 14.40462 14.40842 14.41755 14.41916 14.42030 14.42515 14.42770 14.43260 14.43779 14.44601 14.44807 14.45351 14.45480 14.45862 14.46643 14.47093 14.47287 14.47845 14.48164 14.48795 14.49192 14.49456 14.49895 14.50191 14.51165 14.52395 14.54699 14.57618 14.66771 14.67376 14.67407 14.67605 14.68053 14.68110 14.69308 14.70233 14.70622 14.70768 14.71369 14.71706 14.75240 14.79310 15.05265 15.05601 15.06044 15.06775 15.06785 15.06981 15.07058 15.07352 15.07905 15.08384 15.08824 15.09357 15.10182 15.12068 50.00459 50.01612 50.02302 50.02932 50.04337 50.04561 50.05144 50.05814 50.06584 50.07243 50.08441 50.10317 50.11105 50.11290 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.798357 0.493093 0.395835 -0.889523 0.442596 -0.791718 0.427410 0.440216 0.342467 -0.809108 0.297067 -0.808417 0.396629 -0.798168 0.380273 0.396654 -0.871712 0.457135 0.427065 -0.806320 0.295698 0.483853 -0.806006 0.509205 0.305669 -0.663021 0.459501 0.308338 -0.783059 0.303487 0.487220 -0.915053 0.457568 0.461575 -0.729977 0.379905 0.336073 -0.809016 0.309402 0.291757 0.506963 0.486801 -0.00000 -0.8561 0.9101 0.2144 1.2677 -95.7628 -130.1562 -82.5114 13.8945 -23.2224 -26.3872 7.0473 -27.3460 20.2987 13.8945 -23.2224 -26.3872 7.1694 -16.3107 6.5980 -46.3918 -7.8247 38.9518 27.8468 30.7341 -27.7649 16.1376 -2957.3845 -2793.0568 -1032.4118 154.5118 -481.5006 192.6757 -265.6559 -20.7740 -173.0264 -898.9973 -479.0616 -612.3490 -79.0782 -127.3010 -24.8508 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTA LAMSABHI 05-Nov-2024 0 Single Point 14H2O CONF198 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7809807 RMSD=6.078e-09 Dipole=-0.0973406,-0.0499225,0.4866233 Quadrupole=24.3104477,-7.4060367,-16.9044111,-22.402804,-0.1685449,12.4997674 PG=C01 [X(H28O14)] 0 1.3988577644 -1.1362650576 -4.1161919339 0 0.767775011 -3.4343880149 -0.5165007752 0 0.8784863962 -1.3554804376 -1.1198091368 0 -1.5178976503 1.379162758 -2.2479868318 0 -1.7404627145 0.4639083841 -1.9769230664 0 1.2454166675 1.2834427306 -2.6944410372 0 1.3653779131 0.4961239339 -3.2652428449 0 -0.5631935449 1.3528350894 -2.4757828172 0 1.3798979503 0.9464145488 -1.791910338 0 0.8398219003 -4.1030895522 0.2020743642 0 1.7712501505 -4.3546131056 0.2204617034 0 0.5455392907 -2.0968950456 -1.6685718394 0 -0.4227515927 -1.9292098754 -1.684554303 0 0.700895665 2.0479000084 3.1143298078 0 0.9637759727 2.5002642099 2.2851179715 0 -0.241454945 1.8366160149 2.9529184956 0 0.0908238268 -2.4827783418 2.3440488127 0 0.4064388348 -3.0629505326 1.6184463709 0 0.7663046492 -1.7824654413 2.4318838279 0 1.8809976313 -0.3296908404 2.5084588381 0 2.8066346666 -0.3532041637 2.7798842149 0 1.5088429417 0.524481772 2.8422675176 0 -1.5492722456 2.9822052114 -0.0731411773 0 -1.591473215 2.4121397693 -0.8842046518 0 -2.1058515477 3.7501070842 -0.2513626673 0 1.0545115052 0.1530157693 -0.0636207393 0 1.4541359724 -0.0734325338 0.8074129429 0 0.1066484104 0.230805552 0.1168373959 0 -1.8919969877 1.4907715428 2.1903052076 0 -2.6785757366 1.7719090237 2.6745005445 0 -1.8510403849 2.0634846068 1.3886164895 0 -2.0728801009 -1.1314162902 1.2739122994 0 -2.0103423387 -0.2106476713 1.6043289656 0 -1.2972572259 -1.6042823208 1.6532473757 0 1.1901933385 3.0311193658 0.509593277 0 0.2439758657 3.1620547742 0.2930439541 0 1.3515494852 2.1161976968 0.2200950519 0 -2.0643793255 -1.2327061484 -1.4129895903 0 -2.8655300507 -1.6778333938 -1.7148915046 0 2.2998957922 -1.4429299347 -4.2758469449 0 -2.113042911 -1.2108428122 -0.4214998979 0 1.1175846704 -1.5847643779 -3.286966405