Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 14H2O CONF218 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:1.8232,-2.9103,-.4134;1.1893,-.5497,3.6354;2.2281,2.1584,-.255;-4.2358,-.3276,-1.3881;-4.7789,-.1368,-2.1589;-.2041,.805,-1.2165;.3616,1.555,-.9035;-3.4882,-.8606,-1.7408;-.4026,.2995,-.4008;1.2695,-.1115,2.7829;2.0106,-.5702,2.3024;1.4324,2.7182,-.2475;1.1165,2.7034,.6825;.4396,2.5591,2.3173;-.5033,2.3969,2.1494;.7892,1.6826,2.5554;-2.8038,1.9663,-.9259;-1.9156,1.6519,-1.1732;-3.375,1.1817,-1.0783;-.9971,-2.855,-.0931;-1.5142,-3.5196,.3727;-1.0473,-2.0397,.4563;3.1738,-1.306,1.3946;2.6775,-1.9277,.8195;3.4256,-.5823,.7907;-2.2803,1.7855,1.7005;-2.55,1.9246,.7585;-3.0894,1.8131,2.2197;-2.0988,-1.724,-2.3537;-1.477,-1.0025,-2.4979;-1.7384,-2.1963,-1.575;-.8767,-.5176,1.181;-.1025,-.4192,1.7807;-1.4997,.191,1.4447;3.5066,.7602,-.4812;4.3607,.9661,-.874;3.0134,.2666,-1.1709;1.8652,-.6835,-2.1435;1.94,-.6258,-3.1012;1.8622,-2.2365,-1.115;1.053,-.1791,-1.903;.8727,-2.9835,-.217; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6520711/Gau-1603295.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6520711/" chk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF218/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 CONF218 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 R48 1 1 1 2 3 3 4 4 4 6 6 6 6 7 8 9 10 10 10 11 12 13 14 14 15 17 17 17 20 20 20 20 22 23 23 25 26 26 26 29 29 32 32 35 35 37 38 38 24 40 42 10 12 35 5 8 19 7 9 18 41 12 29 32 11 16 33 23 13 14 15 16 26 18 19 27 21 22 31 42 32 24 25 35 27 28 34 30 31 33 34 36 37 38 39 41 1.7931 0.9736 0.9734 0.9619 0.973 1.9081 0.962 0.9836 1.7649 0.9902 0.9799 1.9101 1.7377 1.7117 1.7468 1.8424 0.9953 1.8711 1.7267 1.6488 0.9823 1.7753 0.9714 0.9733 1.9321 0.9741 0.9824 1.7039 0.9623 0.9844 1.7831 1.8783 1.6944 0.9817 0.9756 1.8511 0.9896 0.9617 1.7936 0.9633 0.9795 0.9842 0.9798 0.9624 0.9812 1.7797 0.9623 0.986 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 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 24 24 40 5 5 8 7 7 7 9 9 18 2 2 2 11 11 16 3 3 7 13 13 15 18 18 19 6 21 21 21 22 22 31 11 11 24 15 15 15 27 27 28 8 8 30 9 9 9 22 22 33 26 3 3 3 25 25 36 37 37 39 1 1 1 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 17 17 17 18 20 20 20 20 20 20 23 23 23 26 26 26 26 26 26 29 29 29 32 32 32 32 32 32 34 35 35 35 35 35 35 38 38 38 40 42 42 8 19 19 9 18 41 18 41 41 11 16 33 16 33 33 7 13 13 15 16 16 19 27 27 17 22 31 42 31 42 42 24 25 25 27 28 34 28 34 34 30 31 31 22 33 34 33 34 34 32 25 36 37 36 37 37 39 41 41 95.5728 111.5758 103.6845 104.4319 104.2617 98.9535 104.0801 99.7221 98.0789 91.6192 100.564 155.2613 106.2622 121.5418 111.5249 125.056 103.2587 84.0521 96.756 105.17 98.7101 102.9718 99.2978 103.9181 103.4704 96.1592 102.7347 164.9893 105.9342 115.7195 121.3057 97.8538 98.2932 112.6 104.3869 101.0604 103.7425 115.2973 129.7346 85.0783 106.2948 96.1892 117.9385 101.2905 104.5929 104.0446 93.2742 106.0463 94.2374 115.444 134.4902 105.3035 163.3582 114.8786 119.0927 96.6124 118.3263 95.5127 105.4798 117.5005 97.1798 106.0291 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 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 A96 A97 A98 12 6 4 6 10 12 14 10 4 20 1 23 17 20 10 35 6 1 12 6 4 6 10 12 14 10 4 20 1 23 17 20 10 35 6 1 3 7 8 9 11 13 15 16 19 22 24 25 27 31 33 37 41 42 3 7 8 9 11 13 15 16 19 22 24 25 27 31 33 37 41 42 35 12 29 32 23 14 26 14 17 32 23 35 26 29 32 38 38 20 35 12 29 32 23 14 26 14 17 32 23 35 26 29 32 38 38 20 2 2 2 1 3 1 1 3 1 4 6 4 1 3 1 7 2 2 2 2 2 1 3 1 1 3 1 4 6 4 1 3 1 7 2 2 -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 -2 178.2182 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 174.1584 178.1778 185.3795 176.862 176.3877 170.3462 176.8917 173.9064 181.7505 175.2857 167.1139 170.0822 173.0233 181.7346 172.4323 171.1121 182.2519 166.0051 176.7683 182.9769 179.4598 183.3222 183.9686 179.2894 170.6083 178.1014 192.1274 186.4035 181.2148 179.1731 182.2407 184.4833 189.9412 186.4939 168.8182 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 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 24 24 24 40 40 40 40 40 42 42 5 5 8 8 5 5 19 19 9 9 18 18 41 41 7 7 7 18 18 18 41 41 41 7 7 9 9 18 18 2 2 11 11 33 33 2 2 16 16 33 33 2 2 2 11 11 11 16 16 16 3 3 7 7 7 7 7 13 13 13 7 9 41 13 13 13 16 16 16 19 27 18 18 18 19 19 19 21 21 22 22 42 42 21 21 21 31 31 31 42 42 42 11 11 11 24 24 24 15 27 28 9 22 33 3 3 25 25 36 36 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 6 6 6 14 14 14 14 14 14 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 32 32 32 35 35 35 35 35 35 20 20 20 20 20 20 23 23 23 23 17 17 17 17 29 29 29 29 12 12 12 12 12 12 32 32 32 32 32 32 32 32 32 38 38 38 38 38 38 14 14 14 14 14 14 23 23 23 23 23 23 32 32 32 32 32 32 32 32 32 14 14 14 14 35 35 35 35 35 35 18 18 18 26 26 26 26 26 26 18 18 26 26 26 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 35 35 35 35 35 35 34 34 34 34 34 34 38 38 38 38 38 38 21 22 31 21 22 31 11 25 11 25 18 27 18 27 30 31 30 31 3 13 3 13 3 13 22 33 34 22 33 34 22 33 34 37 39 37 39 37 39 13 15 13 15 13 15 24 25 24 25 24 25 9 22 34 9 22 34 9 22 34 15 16 15 16 25 36 37 25 36 37 17 17 17 27 28 34 27 28 34 6 6 15 28 34 15 28 34 8 30 8 30 8 30 9 33 34 9 33 34 9 33 34 3 36 37 3 36 37 32 32 32 26 26 26 39 41 39 41 39 41 -96.1086 19.3817 120.3919 165.2069 -79.3028 21.7074 96.1232 -8.0851 -10.0244 -114.2327 -110.4313 150.966 -3.4344 -102.0371 93.0367 -159.4195 -13.7509 93.7929 81.7277 -24.3323 175.93 69.87 -20.2828 -126.3429 -151.632 -33.3528 73.3665 108.7224 -132.9984 -26.279 -49.755 68.5242 175.2436 18.0908 -101.9898 -87.0498 152.8697 153.2274 33.1469 171.9011 -83.7897 21.4749 125.784 -78.3236 25.9856 97.1694 -155.9649 -110.1365 -3.2708 -20.1233 86.7424 -175.5549 -74.2689 86.5308 -61.0124 40.2735 -158.9267 63.3226 164.6086 -34.5917 -132.9406 -26.7374 -34.4023 71.8009 -74.779 132.0023 22.2284 23.5821 -129.6366 120.5895 -97.4264 7.1555 127.1303 -14.8962 -161.2688 78.1949 -116.1046 97.5228 -23.0135 -75.8382 28.8666 40.9353 -164.1671 -43.8553 145.3655 -59.7369 60.5748 64.9664 169.2171 -46.3268 57.9239 -147.5899 -43.3392 -160.4191 92.1662 -64.7818 -39.3926 -146.8072 56.2447 73.6035 -33.8111 169.2408 -6.619 145.3217 -104.7224 99.0134 -109.0459 0.91 -42.2302 72.7353 -175.1186 -36.1274 -134.9322 71.7894 96.5099 -15.3279 -148.5378 99.6244 -27.1808 -139.0186 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|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 1298.8786878568 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= 1.19D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Berny optimization. local minimum Step number 29 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00046 0.00149 0.00240 0.00270 0.00295 0.00347 0.00363 0.00394 0.00427 0.00447 0.00516 0.00576 0.00652 0.00698 0.00865 0.00914 0.01088 0.01133 0.01257 0.01345 0.01509 0.01639 0.01808 0.02035 0.02174 0.02282 0.02401 0.02476 0.02651 0.02819 0.03064 0.03171 0.03382 0.03480 0.03583 0.03712 0.03793 0.03856 0.04009 0.04134 0.04256 0.04454 0.04521 0.04602 0.04687 0.04778 0.04859 0.04973 0.05029 0.05091 0.05199 0.05233 0.05328 0.05519 0.05554 0.05648 0.05738 0.05740 0.05960 0.05986 0.06097 0.06174 0.06248 0.06276 0.06317 0.06540 0.06590 0.06609 0.06854 0.06870 0.06936 0.07060 0.07173 0.07271 0.07410 0.07441 0.07628 0.07791 0.07962 0.08338 0.08618 0.08895 0.09358 0.09506 0.09736 0.10227 0.10428 0.10638 0.11436 0.11997 0.13959 0.20364 0.38723 0.41181 0.41995 0.42763 0.45366 0.45859 0.46434 0.46978 0.47124 0.48636 0.48846 0.49335 0.49844 0.50280 0.50385 0.50830 0.51044 0.51392 0.51644 0.52841 0.54351 0.54887 0.54987 0.55026 0.55042 0.55097 0.55187 0.57911 -1.57939354e-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 R48 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 A96 A97 A98 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 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1.88052 -2.32783 -0.46070 -0.88749 1.18734 3.05447 0.35618 -1.85156 -1.49398 2.58147 2.37502 0.16728 2.78427 -1.62993 0.20533 2.07431 -1.48332 0.38566 1.81686 -2.56843 -1.79856 0.09933 -0.35219 1.54571 -3.02423 -1.37130 1.55707 -0.97762 0.67531 -2.67951 1.12595 2.77888 -0.57594 -2.31639 -0.43965 -0.62421 1.25254 -1.24308 2.43886 0.46771 0.41589 -2.18536 2.12668 -1.70787 0.13797 2.53035 -0.19748 -2.64892 1.45309 -2.01432 1.81744 -0.36374 -1.49852 0.42207 0.70426 -2.97347 -0.70290 2.52616 -1.15157 1.11900 0.94903 2.74643 -1.03725 0.76015 -2.82193 -1.02453 -2.81506 1.63670 -1.24710 -0.59798 -2.42941 0.96998 1.21471 -0.61672 2.78267 -0.17360 2.40924 -1.93562 1.72895 -1.97139 -0.03307 -0.85378 1.15937 -3.07034 -0.48516 -2.08897 1.39787 1.68978 -0.29869 -2.67588 1.61883 -0.54143 -2.52990 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000006 0.001157 0.000250 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.865592e-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 R48 1 1 1 2 3 3 4 4 4 6 6 6 6 7 8 9 10 10 10 11 12 13 14 14 15 17 17 17 20 20 20 20 22 23 23 25 26 26 26 29 29 32 32 35 35 37 38 38 24 40 42 10 12 35 5 8 19 7 9 18 41 12 29 32 11 16 33 23 13 14 15 16 26 18 19 27 21 22 31 42 32 24 25 35 27 28 34 30 31 33 34 36 37 38 39 41 1.8213 0.9783 0.9779 0.9647 0.9774 1.866 0.965 0.9854 1.8322 0.9887 0.9833 1.8681 1.7772 1.7567 1.7806 1.834 0.9923 1.8386 1.7766 1.7027 0.9836 1.8 0.9771 0.9774 1.8655 0.9791 0.9807 1.7549 0.965 0.9842 1.8296 1.8497 1.7421 0.9828 0.9786 1.8494 0.9882 0.9647 1.8221 0.9712 0.9801 0.9823 0.9795 0.9652 0.9825 1.806 0.9652 0.9857 -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 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 24 24 40 5 5 8 7 7 7 9 9 18 2 2 2 11 11 16 3 3 7 13 13 15 18 18 19 6 21 21 21 22 22 31 11 11 24 15 15 15 27 27 28 8 8 30 9 9 9 22 22 33 26 3 3 3 25 25 36 37 37 39 1 1 1 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 17 17 17 18 20 20 20 20 20 20 23 23 23 26 26 26 26 26 26 29 29 29 32 32 32 32 32 32 34 35 35 35 35 35 35 38 38 38 40 42 42 8 19 19 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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 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 A96 A97 12 6 4 6 10 12 14 10 4 20 1 23 17 20 10 35 6 1 12 6 4 6 10 12 14 10 4 20 1 23 17 20 10 35 6 3 7 8 9 11 13 15 16 19 22 24 25 27 31 33 37 41 42 3 7 8 9 11 13 15 16 19 22 24 25 27 31 33 37 41 35 12 29 32 23 14 26 14 17 32 23 35 26 29 32 38 38 20 35 12 29 32 23 14 26 14 17 32 23 35 26 29 32 38 38 2 2 2 1 3 1 1 3 1 4 6 4 1 3 1 7 2 2 2 2 2 1 3 1 1 3 1 4 6 4 1 3 1 7 2 -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 -2 180.2631 -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 = 0.0 173.1346 172.5359 186.5344 175.9936 176.2105 174.6844 177.1292 169.6635 180.5612 175.8873 169.4758 167.6918 169.2805 178.9859 168.1762 170.4777 179.7933 165.9742 177.4297 185.3145 183.0436 184.011 186.8834 179.0293 174.4004 177.6376 193.7101 186.3676 182.3642 175.9105 183.1623 187.3649 192.5353 186.2273 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 D111 D112 D113 D114 D115 D116 D117 D118 D119 24 24 24 40 40 40 40 40 42 42 5 5 8 8 5 5 19 19 9 9 18 18 41 41 7 7 7 18 18 18 41 41 41 7 7 9 9 18 18 2 2 11 11 33 33 2 2 16 16 33 33 2 2 2 11 11 11 16 16 16 3 3 7 7 7 7 7 13 13 13 7 9 41 13 13 13 16 16 16 19 27 18 18 18 19 19 19 21 21 22 22 42 42 21 21 21 31 31 31 42 42 42 11 11 11 24 24 24 15 27 28 9 22 33 3 3 25 25 36 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 6 6 6 14 14 14 14 14 14 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 32 32 32 35 35 35 35 35 20 20 20 20 20 20 23 23 23 23 17 17 17 17 29 29 29 29 12 12 12 12 12 12 32 32 32 32 32 32 32 32 32 38 38 38 38 38 38 14 14 14 14 14 14 23 23 23 23 23 23 32 32 32 32 32 32 32 32 32 14 14 14 14 35 35 35 35 35 35 18 18 18 26 26 26 26 26 26 18 18 26 26 26 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 35 35 35 35 35 35 34 34 34 34 34 34 38 38 38 38 38 21 22 31 21 22 31 11 25 11 25 18 27 18 27 30 31 30 31 3 13 3 13 3 13 22 33 34 22 33 34 22 33 34 37 39 37 39 37 39 13 15 13 15 13 15 24 25 24 25 24 25 9 22 34 9 22 34 9 22 34 15 16 15 16 25 36 37 25 36 37 17 17 17 27 28 34 27 28 34 6 6 15 28 34 15 28 34 8 30 8 30 8 30 9 33 34 9 33 34 9 33 34 3 36 37 3 36 37 32 32 32 26 26 26 39 41 39 41 39 -103.4983 14.6393 115.5515 158.2873 -83.5751 17.3371 101.9195 -6.3966 -4.3352 -112.6513 -112.3727 150.6829 -5.6942 -102.6386 107.1791 -146.8015 -4.2536 101.7658 83.5705 -22.7807 -178.7505 74.8983 -24.3621 -130.7133 -153.2179 -34.342 72.6327 107.7568 -133.3673 -26.3926 -50.8514 68.0246 174.9993 20.4166 -106.0864 -85.5844 147.9125 136.0509 9.5478 159.5408 -93.3713 11.7556 118.8434 -84.9767 22.1112 104.0862 -147.1739 -103.0452 5.6947 -20.186 88.5539 -173.2766 -78.554 89.2104 -56.0225 38.7001 -153.5355 64.5015 159.2241 -33.0115 -132.7077 -25.1757 -35.7554 71.7765 -71.225 139.7438 26.8073 23.8403 -125.1909 121.8726 -97.9394 7.8162 144.9098 -11.3194 -151.7905 83.2545 -115.4216 104.1073 -20.8477 -85.7817 24.2641 40.3424 -170.3539 -40.2805 144.7305 -65.9658 64.1076 54.3947 157.3592 -59.4212 43.5433 -161.6751 -58.7105 -161.2762 93.791 -71.4375 -34.2394 -139.1722 55.5993 69.6064 -35.3264 159.4451 -9.9627 138.0196 -110.9097 99.0512 -112.9666 -1.8959 -48.948 66.3885 -175.9673 -27.7714 -119.677 80.1158 96.8054 -17.1365 -153.3325 92.7256 -31.0261 -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|-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) -0.0457878133 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:1.8232,-2.9103,-.4134;1.1893,-.5497,3.6354;2.2281,2.1584,-.255;-4.2358,-.3276,-1.3881;-4.7789,-.1368,-2.1589;-.2041,.805,-1.2165;.3616,1.555,-.9035;-3.4882,-.8606,-1.7408;-.4026,.2995,-.4008;1.2695,-.1115,2.7829;2.0106,-.5702,2.3024;1.4324,2.7182,-.2475;1.1165,2.7034,.6825;.4396,2.5591,2.3173;-.5033,2.3969,2.1494;.7892,1.6826,2.5554;-2.8038,1.9663,-.9259;-1.9156,1.6519,-1.1732;-3.375,1.1817,-1.0783;-.9971,-2.855,-.0931;-1.5142,-3.5196,.3727;-1.0473,-2.0397,.4563;3.1738,-1.306,1.3946;2.6775,-1.9277,.8195;3.4256,-.5823,.7907;-2.2803,1.7855,1.7005;-2.55,1.9246,.7585;-3.0893,1.813,2.2197;-2.0988,-1.724,-2.3537;-1.477,-1.0025,-2.4979;-1.7384,-2.1963,-1.575;-.8767,-.5176,1.181;-.1025,-.4192,1.7807;-1.4997,.191,1.4447;3.5066,.7602,-.4812;4.3607,.9662,-.874;3.0134,.2666,-1.1709;1.8652,-.6835,-2.1436;1.94,-.6258,-3.1012;1.8622,-2.2365,-1.115;1.0529,-.1791,-1.903;.8727,-2.9835,-.217; 0.000000 4.729387 0.000000 5.087351 4.852675 0.000000 6.658283 7.397054 7.017612 0.000000 7.370680 8.328446 7.615162 0.962004 0.000000 4.307929 5.226601 2.944835 4.191295 4.764815 0.000000 4.723934 5.071094 2.066048 4.991523 5.555407 0.990234 0.000000 5.845864 7.132920 6.633123 0.983640 1.537749 3.719434 4.621372 0.000000 3.906117 4.421092 3.224554 4.007660 4.736310 0.979935 1.553374 3.558378 0.000000 4.284425 0.961888 3.911564 6.910320 7.810556 4.359639 4.146163 6.607608 3.619500 0.000000 3.589835 1.565868 3.746055 7.259266 8.135626 4.379343 4.184883 6.831449 3.726593 0.995261 0.000000 5.644537 5.080836 0.972954 6.535042 7.098197 2.697733 1.711743 6.265002 3.039902 4.149307 4.201151 0.000000 5.763200 4.394002 1.552978 6.490159 7.134152 2.992418 2.098624 6.306998 3.043051 3.515459 3.760280 0.982294 0.000000 6.267859 3.458900 3.158539 6.627457 7.384938 3.997436 3.374604 6.602334 3.633648 2.835064 3.501545 2.754824 1.775256 0.000000 6.336200 3.708860 3.646768 5.819639 6.577323 3.735375 3.282805 5.886802 3.303412 3.136297 3.891925 3.097590 2.206681 0.971434 0.000000 5.565794 2.511847 3.193097 6.696488 7.519195 3.998058 3.487588 6.574297 3.474568 1.871124 2.575058 3.056571 2.158020 0.973250 1.531576 0.000000 6.741902 6.563499 5.080050 2.743440 3.137588 2.862084 3.192055 3.020631 2.969725 5.887573 6.327229 4.355529 4.301035 4.624851 3.864511 5.010904 0.000000 5.947237 6.132643 4.274357 3.057429 3.516986 1.910077 2.295161 3.017918 2.171278 5.376308 5.694943 3.633614 3.707183 4.307416 3.686316 4.606449 0.974104 0.000000 6.648934 6.785955 5.746907 1.764913 2.208372 3.196201 3.759272 2.150077 3.173670 6.176778 6.595705 5.114911 5.058659 5.289525 4.487896 5.549362 0.982439 1.536202 0.000000 2.839029 4.898594 5.963476 4.307452 5.094898 3.909773 4.685193 3.591355 3.224776 4.575556 4.472741 6.081725 5.997096 6.098130 5.731943 5.549348 5.215616 4.724631 4.787481 0.000000 3.482471 5.174429 6.829284 4.549327 5.339495 4.789945 5.558660 3.928520 4.052099 5.017339 4.984746 6.926583 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6.756253 6.616344 6.190622 6.061382 5.748045 5.294182 5.317600 0.964981 0.000000 3.137156 4.394521 5.424984 4.259432 5.140414 3.289606 4.027917 3.686796 2.494915 3.916746 3.929645 5.435190 5.214923 5.085231 4.675078 4.576126 4.583841 4.048242 4.364392 0.984179 1.559655 0.000000 2.798745 3.153569 3.836026 8.050828 8.851970 4.555571 4.437269 7.378981 4.126165 2.692023 1.702711 4.552458 4.427417 4.740038 5.199982 3.941239 7.086104 6.241255 7.419398 4.680929 5.325944 4.388787 0.000000 1.821265 3.590667 4.146270 7.484844 8.265831 4.242845 4.330267 6.752753 3.806237 3.099403 2.194806 4.807130 4.763531 5.138369 5.440639 4.364382 6.826363 5.964448 7.044358 3.885578 4.537597 3.746671 0.982817 0.000000 3.110224 3.698615 3.041552 8.017107 8.766714 4.199976 3.933389 7.337154 3.962397 3.063289 2.160411 3.858160 3.884211 4.532927 5.059029 3.877881 6.826992 5.941243 7.244059 5.050329 5.807218 4.744149 0.978642 1.546419 0.000000 6.606391 4.834682 5.004630 4.493626 5.294603 3.680504 3.712864 4.679304 3.178473 4.290506 4.990711 4.338736 3.705651 2.839725 1.865471 3.182173 2.726923 2.892981 3.185637 5.151322 5.589171 4.241933 6.284254 6.262511 6.253630 0.000000 6.617393 5.555016 4.974835 3.748889 4.478042 3.268265 3.395078 3.973274 2.974392 4.910115 5.484059 4.244381 3.809455 3.393170 2.467648 3.804592 1.754913 2.073718 2.263336 5.086135 5.583943 4.274859 6.590255 6.476698 6.471459 0.988179 0.000000 7.421200 5.351369 5.926149 4.766130 5.532709 4.604574 4.665406 5.116503 4.092259 4.939177 5.722401 5.234941 4.563896 3.505787 2.551360 3.865061 3.251346 3.632030 3.589108 5.760926 6.075633 4.857281 7.106240 7.091959 7.132313 0.964657 1.567199 0.000000 4.283915 7.004047 5.771532 2.758205 3.206966 2.912797 3.885078 1.780553 3.030327 6.275166 6.154816 5.635382 5.867261 6.454550 5.955970 6.319665 3.754944 3.212637 3.273533 2.797543 3.430645 3.052771 6.164373 5.440000 6.092641 5.238192 4.661015 5.903910 0.000000 4.129147 6.549986 4.851987 3.046081 3.543612 1.996792 2.946351 2.180741 2.301156 5.745199 5.622194 4.690133 4.971946 5.700265 5.259796 5.625668 3.217765 2.504021 2.976587 3.057114 3.850658 3.080076 5.654988 5.030273 5.468857 4.737886 4.147267 5.497376 0.971177 0.000000 3.637667 6.365199 5.800011 3.157521 3.775157 3.053914 4.030894 2.250175 2.875866 5.713206 5.580791 5.747666 5.865123 6.269945 5.796805 5.999922 4.166027 3.602033 3.709773 1.829607 2.465521 2.205486 5.617092 4.844129 5.687486 5.132275 4.720937 5.787582 0.980062 1.529486 0.000000 4.003616 3.348544 4.456832 4.558605 5.490714 2.812270 3.218277 4.218014 1.834012 2.753638 3.106298 4.306055 3.853127 3.410250 2.964388 2.962108 3.872911 3.389910 3.983846 2.708330 3.236030 1.742141 4.120329 3.844102 4.350646 2.774671 3.051834 3.478111 3.932426 3.571862 3.389930 0.000000 3.950839 2.385995 4.177816 5.529312 6.454716 3.248072 3.417668 5.172370 2.306783 1.776607 2.210247 4.149970 3.587913 2.980250 2.782827 2.307374 4.598092 4.067406 4.838376 3.269073 3.779431 2.363870 3.453816 3.363526 3.755696 3.150879 3.618502 3.848838 4.742223 4.310228 4.171075 0.982334 0.000000 4.951723 3.711486 4.642087 4.329468 5.258993 3.008774 3.310757 4.190750 2.141538 3.149775 3.706091 4.292118 3.736917 3.055875 2.381151 2.839515 3.338837 3.059476 3.525968 3.485563 3.935823 2.524157 4.894283 4.722938 5.041056 1.822122 2.205228 2.499180 4.280148 3.880449 3.889946 0.979459 1.561984 0.000000 4.092474 5.059623 1.865989 7.940573 8.561222 3.790620 3.260157 7.270026 3.986399 4.247295 3.586332 2.824519 3.278920 4.591466 5.134524 4.296595 6.403766 5.483281 6.949019 5.854722 6.747592 5.553833 2.816739 3.114755 1.849424 6.373253 6.383934 7.314520 6.039715 5.243897 5.928358 5.034848 4.649120 5.538299 0.000000 4.741823 5.824306 2.502626 8.788985 9.366324 4.644160 4.081711 8.100182 4.917823 5.067860 4.368623 3.456092 3.990132 5.365094 5.971576 5.110653 7.220990 6.302385 7.787142 6.718553 7.609106 6.472875 3.430213 3.781554 2.466961 7.274243 7.268739 8.212340 6.815472 6.024292 6.747973 5.999038 5.594337 6.497149 0.965195 0.000000 3.540714 5.435871 2.246796 7.360220 7.934270 3.328559 2.996274 6.622974 3.632089 4.588768 3.913450 3.067054 3.632416 4.996004 5.380459 4.708919 6.069002 5.107539 6.516543 5.305781 6.227425 5.128732 3.030711 3.009984 2.182068 6.367711 6.261090 7.327360 5.275106 4.514759 5.211051 4.866671 4.648566 5.432209 0.982522 1.555851 0.000000 2.797509 6.046258 3.439115 6.153207 6.651557 2.750868 2.967046 5.301483 3.149813 5.200520 4.598017 3.924280 4.483440 5.716319 5.807673 5.432975 5.472401 4.502205 5.675239 4.195410 5.128842 4.272215 3.787792 3.276136 3.290877 6.278779 5.991109 7.217078 3.747699 3.128414 3.752490 4.539585 4.656057 5.179996 2.760623 3.311820 1.806029 0.000000 3.473619 7.004487 4.067773 6.261299 6.631557 3.244612 3.505202 5.382091 3.808417 6.151669 5.562881 4.485304 5.156776 6.498536 6.545657 6.294070 5.737157 4.796678 5.884160 4.731355 5.639567 4.921125 4.709438 4.174300 4.185506 6.900211 6.499634 7.826966 3.790348 3.240706 3.982552 5.311106 5.524118 5.901600 3.442244 3.821027 2.464933 0.965218 0.000000 0.978345 5.304795 4.455678 6.372907 7.003081 3.532432 3.954143 5.491080 3.414810 4.646263 3.945975 4.993045 5.252699 6.016866 6.083091 5.467287 6.176963 5.266022 6.219002 3.116497 3.923129 3.382334 2.994547 2.132533 2.990100 6.467466 6.365885 7.338684 3.879746 3.589541 3.430989 4.091117 4.118333 4.963379 3.521359 4.153124 2.812418 1.834309 2.500273 0.000000 3.086576 5.728280 3.109049 5.307237 5.839285 1.777235 2.116138 4.511375 2.264976 4.837646 4.403088 3.376014 3.878566 5.053472 5.030832 4.856203 4.491435 3.520504 4.715448 3.799290 4.761541 3.729451 3.966180 3.493387 3.509907 5.367617 5.030318 6.300745 3.122415 2.359312 3.195277 3.830202 4.065955 4.369164 2.990399 3.705537 2.175104 0.985716 1.559849 2.231648 0.000000 0.977929 4.820748 5.285762 5.876014 6.604592 3.848552 4.453278 5.056124 3.382182 4.325839 3.802542 5.669505 5.697437 6.030291 5.944458 5.384807 6.086118 5.302126 5.975499 1.849687 2.505363 2.251538 3.316435 2.375280 3.691801 6.050456 6.048810 6.810123 3.662830 3.633414 2.887492 3.391301 3.511595 4.339966 4.652553 5.405045 4.094004 3.156861 3.806326 1.542173 3.169459 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:-1.7733,-2.7767,-.9216;-2.3426,1.7111,-2.8801;-1.9437,1.314,2.0203;4.5192,-.8621,.0656;5.2208,-1.1736,.6504;.5459,-.0798,1.1481;-.01,.6255,1.5618;3.7641,-1.4769,.217;.4562,.0673,.18;-2.0282,1.5001,-1.9928;-2.6006,.7624,-1.6568;-1.1348,1.8535,2.1209;-1.0797,2.4098,1.3117;-.7808,3.2971,-.2256;.1651,3.1465,-.4189;-1.2553,2.7245,-.8597;3.0505,1.2467,1.1823;2.2098,.757,1.2926;3.6586,.5798,.7985;.8142,-2.2213,-1.8947;1.1672,-2.501,-2.7481;.7711,-1.2385,-1.9224;-3.4575,-.5421,-.9761;-2.869,-1.3267,-1.0395;-3.4803,-.3384,-.0192;1.9266,2.6957,-.8359;2.4472,2.2566,-.1199;2.5453,3.2445,-1.3326;2.2439,-2.3577,.506;1.7282,-1.6792,.9718;1.8035,-2.4137,-.3677;.4899,.4527,-1.6128;-.3976,.8141,-1.8286;1.0725,1.233,-1.5075;-3.1907,-.054,1.7852;-3.9252,-.1665,2.4012;-2.6041,-.8311,1.9176;-1.2832,-2.049,1.7348;-.9938,-2.6168,2.4597;-1.5951,-2.6587,.0331;-.5413,-1.4229,1.5636;-.9049,-2.6269,-1.3456; 0.3705336 0.2813308 0.2309231 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= 490 490 490 490 490 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= 1.02D-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= 490 489 490 490 490 MxSgAt= 42 MxSgA2= 42. 1 4.40462095e-01 -1.33836579e+00 -5.03830295e-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 0.002409266 -0.002019803 0.001423813 -0.000136512 -0.001025025 0.002961720 0.003159423 -0.001960017 -0.000444665 -0.001089703 0.000640556 0.002578698 -0.002786715 0.000394806 -0.002233296 -0.001598507 -0.000045531 -0.001751156 -0.000662000 -0.000606427 -0.000263451 0.001586037 -0.001647960 -0.000754338 -0.000845154 -0.001265424 0.001500190 -0.000490897 0.002673460 -0.000683298 0.000231438 -0.000239809 0.000606723 -0.000023979 0.002570638 -0.001156654 -0.000487179 0.000554240 0.001559729 0.001225562 0.002706323 0.000326241 -0.004326161 -0.000851255 -0.000582128 0.001338150 -0.003713039 0.000896774 -0.001317291 0.002691188 -0.000320927 0.003966978 -0.001216876 -0.000851992 -0.001167339 -0.000942634 -0.000473203 0.001657708 -0.000794045 -0.002151255 -0.001393925 -0.002351875 0.001160074 -0.000061159 0.002120334 0.001435833 0.001643765 -0.001026340 0.001511908 -0.000574231 -0.001744553 -0.001099919 0.001065635 0.002357335 -0.001867822 0.003354445 0.000475110 0.000923131 -0.000813822 0.000371889 -0.000648378 -0.002363153 0.000403902 0.001952349 -0.002150124 -0.000589481 -0.001985917 0.002686439 0.002724779 -0.000424486 0.001528873 -0.001724451 0.002370429 -0.000290521 -0.000421170 -0.001318738 0.000384542 0.000491353 0.000576950 -0.000247836 0.000963240 0.000300989 -0.001338285 0.001330781 0.002717015 0.002786254 0.000889946 -0.000759449 -0.001124341 -0.001602035 -0.001768204 0.001727386 -0.001958004 0.001683818 0.000499306 -0.000318113 -0.002936389 0.000209350 0.002985045 -0.002728032 -0.002346694 0.001418060 0.000399750 -0.003825030 -0.000699121 0.000317560 0.004326161 0.001686487 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1070.74544153702 -1070.74544228438 -0.000000747360 -1070.74544227488 0.000000009504 -1070.74544229871 -0.000000023834 -1070.74544229888 -0.000000000167 -1070.74544229882 0.000000000057 -1070.74544230 6 1.067089738498e+03 -5.130799167568e+03 1.692697731387e+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) PT30421.100S Tue Nov 5 03:18:13 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 -0.728174 0.340623 0.364808 -0.775074 0.323963 -0.897646 0.473536 0.435685 0.423619 -0.824002 0.448150 -0.788858 0.407658 -0.722764 0.370848 0.373887 -0.790016 0.376829 0.421354 -0.759808 0.333180 0.418863 -0.756213 0.389073 0.366313 -0.784267 0.419148 0.345177 -0.705892 0.320744 0.399680 -0.817262 0.443358 0.401642 -0.728886 0.341233 0.402942 -0.753041 0.339509 0.355956 0.414066 0.380056 -0.00000 -19.13144 -19.13115 -19.12992 -19.12787 -19.12701 -19.12243 -19.12149 -19.12025 -19.11926 -19.11440 -19.11385 -19.11372 -19.11273 -19.11241 -1.03176 -1.02534 -1.02119 -1.02001 -1.01511 -1.01424 -1.01187 -1.00551 -1.00444 -1.00176 -0.99866 -0.99223 -0.99104 -0.98861 -0.55008 -0.54745 -0.54335 -0.53777 -0.53511 -0.53380 -0.53041 -0.52888 -0.52532 -0.52477 -0.52419 -0.51904 -0.51879 -0.51596 -0.44928 -0.43509 -0.43252 -0.42064 -0.41240 -0.41179 -0.40442 -0.39643 -0.39577 -0.39188 -0.38612 -0.38130 -0.37585 -0.36536 -0.33201 -0.33028 -0.32976 -0.32751 -0.32680 -0.32538 -0.32337 -0.32101 -0.31904 -0.31829 -0.31630 -0.31495 -0.31341 -0.31153 -0.00037 0.02881 0.03460 0.04136 0.05863 0.06653 0.07000 0.08222 0.08713 0.09864 0.10623 0.10754 0.11269 0.11525 0.11864 0.12406 0.12925 0.13622 0.14197 0.14598 0.15151 0.15591 0.16073 0.16585 0.16946 0.17396 0.17538 0.18087 0.18611 0.19305 0.19569 0.19808 0.20268 0.20809 0.21018 0.21517 0.22079 0.22617 0.22921 0.23196 0.23481 0.23588 0.24027 0.24757 0.25062 0.25179 0.25619 0.25995 0.26425 0.26568 0.26836 0.27100 0.27251 0.27641 0.28186 0.28303 0.28456 0.28776 0.28954 0.29322 0.29894 0.30160 0.30275 0.31455 0.31725 0.33140 0.34208 0.34691 0.36886 0.37404 0.38812 0.40004 0.42378 0.43937 0.44805 0.45723 0.46199 0.47040 0.47249 0.48286 0.49683 0.51069 0.51238 0.52014 0.52355 0.52848 0.53845 0.54348 0.54447 0.55671 0.56014 0.57233 0.58048 0.59806 0.60048 0.60632 0.61314 0.61763 0.62520 0.63102 0.63343 0.64362 0.65515 0.66290 0.66542 0.67448 0.68226 0.68699 0.69793 0.70112 0.73056 0.75761 0.94177 0.94893 0.95630 0.96451 0.97255 0.97551 0.98432 0.98780 0.99615 1.00654 1.00944 1.01792 1.02305 1.03090 1.03402 1.04614 1.04875 1.05912 1.06030 1.06377 1.06731 1.07275 1.07770 1.08186 1.08796 1.09516 1.09595 1.09749 1.10651 1.11582 1.12057 1.12626 1.13742 1.14169 1.14785 1.15456 1.15695 1.16988 1.17639 1.18563 1.20410 1.22864 1.24073 1.25331 1.25751 1.26673 1.27390 1.27770 1.28737 1.29487 1.30478 1.31817 1.32844 1.33472 1.33707 1.34482 1.35234 1.35966 1.36495 1.36564 1.37212 1.38233 1.39140 1.40376 1.41472 1.42358 1.42513 1.44330 1.44829 1.46073 1.47118 1.47315 1.47707 1.48852 1.49204 1.50677 1.51729 1.52651 1.53984 1.54705 1.55817 1.56254 1.58134 1.59206 1.59589 1.60556 1.61999 1.62306 1.63471 1.64450 1.65047 1.65764 1.67408 1.68008 1.69905 1.70589 1.72019 1.72462 1.72710 1.74956 1.75416 1.76091 1.77887 1.78026 1.79373 1.79617 1.80648 1.83597 1.83859 1.84449 1.85752 1.86510 2.03168 2.03310 2.03811 2.04498 2.05188 2.06177 2.17499 2.19237 2.23105 2.25673 2.27063 2.27944 2.29131 2.31355 2.31845 2.32745 2.33932 2.35608 2.36118 2.37448 2.37967 2.39266 2.41573 2.42732 2.45071 2.47268 2.48240 2.52622 2.53898 2.56277 2.56807 2.57820 2.59642 2.60196 2.66325 2.67697 2.67942 2.69827 2.70184 2.72129 2.73409 2.74592 2.75080 2.75815 2.77233 2.78048 2.78453 2.79656 2.80443 2.80869 2.81430 2.83295 2.86524 2.87526 2.93618 2.94140 3.06771 3.07262 3.07554 3.07985 3.08290 3.08431 3.09110 3.09902 3.10976 3.11411 3.11609 3.11942 3.12755 3.12795 3.13639 3.13926 3.14849 3.15602 3.16010 3.16633 3.16806 3.17532 3.18130 3.18215 3.18932 3.19157 3.21672 3.23046 3.29197 3.30564 3.31088 3.31982 3.32321 3.33013 3.33663 3.33914 3.34899 3.35723 3.36455 3.36784 3.38511 3.40586 3.68814 3.69336 3.70363 3.71380 3.71636 3.72031 3.73101 3.74559 3.75120 3.75455 3.76359 3.76996 3.78120 3.84314 3.90975 3.91360 3.92037 3.92262 3.92715 3.93384 3.93657 3.93970 3.94702 3.95416 3.96433 3.96988 3.97930 4.05135 5.00582 5.00965 5.02115 5.02672 5.03375 5.03752 5.04523 5.05333 5.05774 5.06400 5.06763 5.07344 5.12240 5.24950 5.36595 5.38715 5.39714 5.41645 5.42516 5.43410 5.45399 5.46050 5.47167 5.49287 5.50424 5.52327 5.55087 5.56298 5.65284 5.65332 5.66704 5.67016 5.67381 5.67643 5.68242 5.71557 5.73797 5.74514 5.75817 5.78033 5.79676 5.82754 49.87091 49.89151 49.89977 49.90676 49.90769 49.91782 49.92652 49.93277 49.94042 49.94867 49.95554 49.95846 49.97639 49.99719 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 -0.753180 0.348786 0.382579 -0.764512 0.324480 -0.874488 0.470607 0.421392 0.434308 -0.808694 0.436464 -0.799566 0.407626 -0.750358 0.382400 0.385117 -0.779083 0.370925 0.409733 -0.741080 0.341859 0.400066 -0.753492 0.383563 0.367020 -0.770562 0.400234 0.355924 -0.713441 0.339752 0.378903 -0.805063 0.420134 0.393727 -0.721825 0.345952 0.385567 -0.724689 0.340273 0.362782 0.382096 0.387765 -0.00000 3.74402265e-01 -1.01280653e+00 -7.85068008e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9516 -2.5743 -1.9954 3.3933 -99.2684 -117.3969 -79.1341 -1.1884 -15.7350 -23.5908 -0.6686 -18.7971 19.4657 -1.1884 -15.7350 -23.5908 27.7424 -15.1584 -49.3781 52.4687 16.2211 59.0769 -31.1623 -40.5559 -29.5392 20.1279 -2871.3592 -2468.7635 -993.7497 -150.2173 -136.4353 110.1584 -148.5483 -68.6862 -140.7272 -885.5186 -581.1274 -456.5781 -185.6043 -118.3188 -38.2204 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1070.7454423 3.959E-9 1.47E-5 6.2882864,-21.7385665,15.4502801,7.8569609,-13.3309491,-5.7363383 C01 [X(H28O14)] -0.4540733 -1.2531054 -0.0763565 -0.000005910 -0.000029225 0.000015961 0.000006490 0.000002559 0.000000472 0.000002548 0.000003265 -0.000003789 -0.000008747 -0.000010058 -0.000002097 -0.000003963 -0.000006675 0.000010561 0.000023729 0.000020614 0.000011064 0.000007695 0.000012318 0.000005393 0.000001601 0.000001678 0.000004855 0.000000910 -0.000008606 -0.000006348 -0.000004124 0.000014754 -0.000025664 0.000008746 -0.000016088 0.000003733 -0.000003130 0.000001082 0.000000309 0.000003592 -0.000001656 -0.000031627 -0.000002510 -0.000001065 0.000007290 -0.000000795 0.000002933 0.000011634 -0.000001677 0.000007824 0.000008965 0.000027422 0.000047323 -0.000004798 -0.000057836 -0.000062185 0.000009680 0.000000745 -0.000004041 0.000004158 -0.000018024 -0.000017127 -0.000002722 0.000004434 0.000003531 0.000004847 -0.000001223 0.000040536 0.000009177 0.000012048 0.000009090 -0.000002582 -0.000001546 0.000012394 0.000002574 0.000002845 -0.000012354 -0.000002408 -0.000009881 0.000012197 0.000003491 0.000001724 -0.000016551 -0.000003115 0.000014243 0.000011723 0.000010013 -0.000027489 -0.000002819 -0.000004866 0.000012074 0.000003579 0.000002207 0.000008217 -0.000006210 0.000014996 0.000019369 -0.000005070 0.000015881 -0.000000939 -0.000000980 0.000003591 -0.000007087 -0.000034264 -0.000034618 -0.000016517 0.000014510 -0.000008648 -0.000001797 -0.000001488 -0.000007431 0.000002575 0.000004822 0.000005207 -0.000018363 -0.000007107 -0.000029606 0.000001716 -0.000003244 0.000004345 0.000001851 0.000008068 -0.000008227 0.000010640 0.000008083 0.000014902 0.000016344 0.000003930 -0.000006761 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:1.7529,-2.899,-.4652;1.4097,-.4648,3.8076;2.2354,2.1171,-.3134;-4.2721,-.3561,-1.6777;-4.7805,-.2177,-2.4862;-.2474,.6461,-1.0706;.3221,1.421,-.8411;-3.4481,-.8136,-1.9654;-.4065,.1907,-.2137;1.3384,-.0934,2.9201;2.0416,-.5296,2.3725;1.4269,2.6653,-.2779;1.1272,2.643,.6586;.3863,2.4768,2.2906;-.5597,2.3047,2.1171;.7472,1.611,2.5652;-2.7848,1.9032,-.9467;-1.8997,1.5168,-1.1084;-3.4013,1.1803,-1.1899;-1.033,-2.8498,-.0323;-1.5521,-3.5528,.3769;-1.0909,-2.0759,.5728;3.156,-1.2398,1.2987;2.6463,-1.871,.7439;3.388,-.5154,.6829;-2.3191,1.8134,1.7387;-2.6091,1.9139,.7994;-3.0877,2.0059,2.2889;-1.8267,-1.4559,-2.3243;-1.2809,-.6694,-2.1608;-1.6051,-2.0431,-1.5716;-.9049,-.5481,1.3892;-.1331,-.4422,1.9876;-1.5163,.1821,1.6178;3.5134,.7922,-.6189;4.3812,1.0142,-.9783;3.0517,.2819,-1.3203;1.8466,-.7203,-2.2174;1.7943,-.7339,-3.1812;1.7981,-2.2317,-1.1792;1.0296,-.2662,-1.9046;.798,-2.9692,-.2659; Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 14H2O CONF218 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:1.7529,-2.899,-.4652;1.4097,-.4648,3.8076;2.2354,2.1171,-.3134;-4.2721,-.3561,-1.6777;-4.7805,-.2177,-2.4862;-.2474,.6461,-1.0706;.3221,1.421,-.8411;-3.4481,-.8136,-1.9654;-.4065,.1907,-.2137;1.3384,-.0934,2.9201;2.0416,-.5296,2.3725;1.4269,2.6653,-.2779;1.1272,2.643,.6586;.3863,2.4768,2.2906;-.5597,2.3047,2.1171;.7472,1.611,2.5652;-2.7848,1.9032,-.9467;-1.8997,1.5168,-1.1084;-3.4013,1.1803,-1.1899;-1.033,-2.8498,-.0323;-1.5521,-3.5528,.3769;-1.0909,-2.0759,.5728;3.156,-1.2398,1.2987;2.6463,-1.871,.7439;3.388,-.5154,.6829;-2.3191,1.8134,1.7387;-2.6091,1.9139,.7994;-3.0877,2.0059,2.2889;-1.8267,-1.4559,-2.3243;-1.2809,-.6694,-2.1608;-1.6051,-2.0431,-1.5716;-.9049,-.5481,1.3892;-.1331,-.4422,1.9876;-1.5163,.1821,1.6178;3.5134,.7922,-.6189;4.3812,1.0142,-.9783;3.0517,.2819,-1.3203;1.8466,-.7203,-2.2174;1.7943,-.7339,-3.1812;1.7981,-2.2317,-1.1792;1.0296,-.2662,-1.9046;.798,-2.9692,-.2659; Optimization 14H2O CONF218 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/CONF218/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 R48 1 1 1 2 3 3 4 4 4 6 6 6 6 7 8 9 10 10 10 11 12 13 14 14 15 17 17 17 20 20 20 20 22 23 23 25 26 26 26 29 29 32 32 35 35 37 38 38 24 40 42 10 12 35 5 8 19 7 9 18 41 12 29 32 11 16 33 23 13 14 15 16 26 18 19 27 21 22 31 42 32 24 25 35 27 28 34 30 31 33 34 36 37 38 39 41 1.8213 0.9783 0.9779 0.9647 0.9774 1.866 0.965 0.9854 1.8322 0.9887 0.9833 1.8681 1.7772 1.7567 1.7806 1.834 0.9923 1.8386 1.7766 1.7027 0.9836 1.8 0.9771 0.9774 1.8655 0.9791 0.9807 1.7549 0.965 0.9842 1.8296 1.8497 1.7421 0.9828 0.9786 1.8494 0.9882 0.9647 1.8221 0.9712 0.9801 0.9823 0.9795 0.9652 0.9825 1.806 0.9652 0.9857 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 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 24 24 40 5 5 8 7 7 7 9 9 18 2 2 2 11 11 16 3 3 7 13 13 15 18 18 19 6 21 21 21 22 22 31 11 11 24 15 15 15 27 27 28 8 8 30 9 9 9 22 22 33 26 3 3 3 25 25 36 37 37 39 1 1 1 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 17 17 17 18 20 20 20 20 20 20 23 23 23 26 26 26 26 26 26 29 29 29 32 32 32 32 32 32 34 35 35 35 35 35 35 38 38 38 40 42 42 8 19 19 9 18 41 18 41 41 11 16 33 16 33 33 7 13 13 15 16 16 19 27 27 17 22 31 42 31 42 42 24 25 25 27 28 34 28 34 34 30 31 31 22 33 34 33 34 34 32 25 36 37 36 37 37 39 41 41 94.4021 112.5946 104.0578 105.2253 110.6808 93.9931 104.7112 98.5654 95.5844 95.1847 106.7057 149.917 106.6212 123.9328 117.936 121.929 102.1831 79.3022 96.3923 105.8972 95.6051 104.6998 100.6359 104.5598 103.6721 94.3705 108.3052 168.5461 106.2881 120.6506 122.619 98.7541 100.7559 103.4022 106.5259 104.0738 104.0727 116.2875 125.6742 80.43 106.7376 99.0493 124.58 100.6993 105.495 103.2286 88.4392 105.9915 94.202 117.6398 134.1472 105.5379 163.3275 109.8952 120.8962 99.4309 119.057 95.9339 106.0294 122.6805 98.0354 106.1676 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 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 A96 A97 A98 12 6 4 6 10 12 14 10 4 20 1 23 17 20 10 35 6 1 12 6 4 6 10 12 14 10 4 20 1 23 17 20 10 35 6 1 3 7 8 9 11 13 15 16 19 22 24 25 27 31 33 37 41 42 3 7 8 9 11 13 15 16 19 22 24 25 27 31 33 37 41 42 35 12 29 32 23 14 26 14 17 32 23 35 26 29 32 38 38 20 35 12 29 32 23 14 26 14 17 32 23 35 26 29 32 38 38 20 2 2 2 1 3 1 1 3 1 4 6 4 1 3 1 7 2 2 2 2 2 1 3 1 1 3 1 4 6 4 1 3 1 7 2 2 -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 -2 180.2631 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 173.1346 172.5359 186.5344 175.9936 176.2105 174.6844 177.1292 169.6635 180.5612 175.8873 169.4758 167.6918 169.2805 178.9859 168.1762 170.4777 179.7933 165.9742 177.4297 185.3145 183.0436 184.011 186.8834 179.0293 174.4004 177.6376 193.7101 186.3676 182.3642 175.9105 183.1623 187.3649 192.5353 186.2273 170.9723 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 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 24 24 24 40 40 40 40 40 42 42 5 5 8 8 5 5 19 19 9 9 18 18 41 41 7 7 7 18 18 18 41 41 41 7 7 9 9 18 18 2 2 11 11 33 33 2 2 16 16 33 33 2 2 2 11 11 11 16 16 16 3 3 7 7 7 7 7 13 13 13 7 9 41 13 13 13 16 16 16 19 27 18 18 18 19 19 19 21 21 22 22 42 42 21 21 21 31 31 31 42 42 42 11 11 11 24 24 24 15 27 28 9 22 33 3 3 25 25 36 36 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 6 6 6 14 14 14 14 14 14 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 32 32 32 35 35 35 35 35 35 20 20 20 20 20 20 23 23 23 23 17 17 17 17 29 29 29 29 12 12 12 12 12 12 32 32 32 32 32 32 32 32 32 38 38 38 38 38 38 14 14 14 14 14 14 23 23 23 23 23 23 32 32 32 32 32 32 32 32 32 14 14 14 14 35 35 35 35 35 35 18 18 18 26 26 26 26 26 26 18 18 26 26 26 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 35 35 35 35 35 35 34 34 34 34 34 34 38 38 38 38 38 38 21 22 31 21 22 31 11 25 11 25 18 27 18 27 30 31 30 31 3 13 3 13 3 13 22 33 34 22 33 34 22 33 34 37 39 37 39 37 39 13 15 13 15 13 15 24 25 24 25 24 25 9 22 34 9 22 34 9 22 34 15 16 15 16 25 36 37 25 36 37 17 17 17 27 28 34 27 28 34 6 6 15 28 34 15 28 34 8 30 8 30 8 30 9 33 34 9 33 34 9 33 34 3 36 37 3 36 37 32 32 32 26 26 26 39 41 39 41 39 41 -103.4983 14.6393 115.5515 158.2873 -83.5751 17.3371 101.9195 -6.3966 -4.3352 -112.6513 -112.3727 150.6829 -5.6942 -102.6386 107.1791 -146.8015 -4.2536 101.7658 83.5705 -22.7807 -178.7505 74.8983 -24.3621 -130.7133 -153.2179 -34.342 72.6327 107.7568 -133.3673 -26.3926 -50.8514 68.0246 174.9993 20.4166 -106.0864 -85.5844 147.9125 136.0509 9.5478 159.5408 -93.3713 11.7556 118.8434 -84.9767 22.1112 104.0862 -147.1739 -103.0452 5.6947 -20.186 88.5539 -173.2766 -78.554 89.2104 -56.0225 38.7001 -153.5355 64.5015 159.2241 -33.0115 -132.7077 -25.1757 -35.7554 71.7765 -71.225 139.7438 26.8073 23.8403 -125.1909 121.8726 -97.9394 7.8162 144.9098 -11.3194 -151.7905 83.2545 -115.4216 104.1073 -20.8477 -85.7817 24.2641 40.3424 -170.3539 -40.2805 144.7305 -65.9658 64.1076 54.3947 157.3592 -59.4212 43.5433 -161.6751 -58.7105 -161.2762 93.791 -71.4375 -34.2394 -139.1722 55.5993 69.6064 -35.3264 159.4451 -9.9627 138.0196 -110.9097 99.0512 -112.9666 -1.8959 -48.948 66.3885 -175.9673 -27.7714 -119.677 80.1158 96.8054 -17.1365 -153.3325 92.7256 -31.0261 -144.968 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|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. 0.00017 0.00034 0.00060 0.00061 0.00100 0.00110 0.00121 0.00127 0.00135 0.00152 0.00179 0.00192 0.00224 0.00236 0.00262 0.00311 0.00343 0.00359 0.00371 0.00398 0.00436 0.00449 0.00479 0.00493 0.00508 0.00548 0.00572 0.00604 0.00624 0.00680 0.00692 0.00712 0.00755 0.00784 0.00796 0.00816 0.00850 0.00875 0.00904 0.00945 0.00952 0.00964 0.00993 0.01030 0.01042 0.01064 0.01086 0.01107 0.01132 0.01141 0.01187 0.01214 0.01256 0.01277 0.01287 0.01310 0.01329 0.01383 0.01398 0.01422 0.01448 0.01466 0.01504 0.01554 0.01602 0.01618 0.01681 0.01737 0.01810 0.01909 0.01916 0.02114 0.02161 0.02268 0.02814 0.03100 0.03201 0.03593 0.04048 0.04091 0.04276 0.04439 0.04548 0.04752 0.05200 0.05346 0.05504 0.05744 0.06843 0.07841 0.08244 0.12584 0.32608 0.35451 0.36473 0.37221 0.40299 0.41283 0.41473 0.42118 0.42789 0.43733 0.43851 0.44912 0.45000 0.45302 0.45549 0.46146 0.46382 0.46721 0.47136 0.47372 0.48714 0.49386 0.52701 0.52742 0.52745 0.52763 0.52787 0.52862 Angle between quadratic step and forces= 75.49 degrees. 1 2 3 0.00135921 0.00001134 0.00000000 0.00001889 0.00000473 0.00000473 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 R48 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 A96 A97 A98 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 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 3.44169 1.84881 1.84802 1.82309 1.84709 3.52621 1.82357 1.86216 3.46231 1.86834 1.85816 3.53017 3.35849 3.31963 3.36476 3.46578 1.87526 3.47438 3.35730 3.21766 1.85864 3.40151 1.84646 1.84693 3.52523 1.85029 1.85332 3.31631 1.82355 1.85983 3.45746 3.49540 3.29217 1.85726 1.84936 3.49490 1.86739 1.82294 3.44331 1.83526 1.85205 1.85634 1.85091 1.82395 1.85670 3.41290 1.82400 1.86273 1.64763 1.96515 1.81615 1.83653 1.93174 1.64049 1.82756 1.72029 1.66826 1.66129 1.86237 2.61655 1.86089 2.16304 2.05837 2.12806 1.78343 1.38409 1.68236 1.84825 1.66862 1.82736 1.75643 1.82491 1.80942 1.64708 1.89028 2.94168 1.85508 2.10575 2.14011 1.72358 1.75852 1.80471 1.85923 1.81643 1.81641 2.02960 2.19343 1.40377 1.86292 1.72874 2.17433 1.75753 1.84124 1.80168 1.54356 1.84990 1.64413 2.05320 2.34131 1.84198 2.85060 1.91803 2.11004 1.73540 2.07794 1.67436 1.85056 2.14118 1.71104 1.85297 3.14618 3.02177 3.01132 3.25564 3.07167 3.07545 3.04882 3.09149 2.96119 3.15139 3.06981 2.95791 2.92677 2.95450 3.12389 2.93523 2.97540 3.13799 2.89680 3.09673 3.23435 3.19471 3.21160 3.26173 3.12465 3.04386 3.10036 3.38088 3.25273 3.18286 3.07022 3.19678 3.27014 3.36037 3.25028 2.98403 -1.80639 0.25550 2.01675 2.76263 -1.45866 0.30259 1.77883 -0.11164 -0.07566 -1.96614 -1.96127 2.62991 -0.09938 -1.79138 1.87063 -2.56217 -0.07424 1.77615 1.45858 -0.39760 -3.11978 1.30722 -0.42520 -2.28138 -2.67416 -0.59938 1.26768 1.88071 -2.32770 -0.46064 -0.88752 1.18725 3.05431 0.35634 -1.85156 -1.49373 2.58156 2.37454 0.16664 2.78451 -1.62964 0.20517 2.07421 -1.48312 0.38591 1.81665 -2.56867 -1.79848 0.09939 -0.35231 1.54556 -3.02425 -1.37103 1.55702 -0.97778 0.67544 -2.67970 1.12576 2.77898 -0.57616 -2.31619 -0.43940 -0.62405 1.25274 -1.24311 2.43899 0.46788 0.41609 -2.18499 2.12708 -1.70936 0.13642 2.52915 -0.19756 -2.64924 1.45306 -2.01449 1.81701 -0.36386 -1.49717 0.42349 0.70411 -2.97324 -0.70303 2.52602 -1.15132 1.11889 0.94937 2.74644 -1.03710 0.75997 -2.82176 -1.02469 -2.81480 1.63696 -1.24682 -0.59759 -2.42901 0.97039 1.21486 -0.61656 2.78284 -0.17388 2.40890 -1.93574 1.72877 -1.97164 -0.03309 -0.85430 1.15870 -3.07121 -0.48470 -2.08876 1.39828 1.68957 -0.29909 -2.67616 1.61837 -0.54151 -2.53017 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00108 0.00003 -0.00005 0.00001 0.00003 -0.00056 -0.00001 0.00002 0.00135 0.00001 -0.00003 -0.00009 -0.00089 -0.00015 -0.00033 -0.00002 0.00000 0.00058 -0.00105 0.00019 -0.00009 0.00121 0.00010 -0.00004 -0.00142 -0.00003 -0.00007 0.00038 -0.00001 0.00017 -0.00063 0.00129 -0.00203 -0.00006 -0.00003 0.00076 -0.00004 -0.00001 0.00247 0.00002 0.00006 0.00007 -0.00021 0.00001 -0.00003 0.00068 -0.00002 0.00007 -0.00061 0.00046 -0.00014 0.00005 0.00056 -0.00160 0.00023 0.00113 0.00144 -0.00020 -0.00079 -0.00103 -0.00009 -0.00111 -0.00081 0.00144 0.00018 0.00045 -0.00074 -0.00012 -0.00049 -0.00045 0.00002 -0.00002 -0.00006 -0.00037 0.00003 0.00194 -0.00003 0.00015 -0.00005 -0.00031 -0.00129 0.00105 -0.00047 -0.00066 0.00005 0.00035 -0.00442 0.00118 0.00012 -0.00019 0.00493 0.00164 0.00019 -0.00003 -0.00002 -0.00055 0.00012 0.00245 -0.00271 0.00026 -0.00182 0.00193 -0.00048 0.00090 -0.00130 -0.00086 -0.00012 -0.00025 -0.00176 0.00006 -0.00060 0.00022 -0.00012 0.00024 -0.00061 -0.00036 0.00035 -0.00004 -0.00170 0.00032 0.00037 -0.00009 -0.00020 0.00014 -0.00111 0.00005 0.00038 -0.00007 -0.00013 -0.00075 -0.00042 0.00086 -0.00004 -0.00015 -0.00000 -0.00039 -0.00054 -0.00116 0.00012 -0.00091 0.00018 0.00003 0.00005 -0.00004 -0.00059 -0.00031 0.00023 -0.00098 -0.00139 0.00097 -0.00024 -0.00065 0.00021 0.00095 0.00053 0.00128 -0.00091 -0.00011 -0.00170 -0.00090 0.00038 0.00091 0.00027 0.00081 -0.00058 -0.00034 -0.00035 -0.00010 -0.00005 0.00019 -0.00222 0.00026 0.00049 -0.00326 -0.00078 -0.00055 -0.00054 0.00194 0.00217 0.00018 0.00124 -0.00045 0.00061 0.00572 0.00678 0.00044 -0.00010 -0.00026 -0.00079 -0.00044 -0.00097 0.00001 -0.00041 0.00006 -0.00036 0.00075 0.00034 -0.00106 -0.00115 -0.00117 -0.00166 -0.00175 -0.00177 -0.00008 -0.00018 -0.00019 0.00088 0.00073 -0.00010 -0.00026 0.00084 0.00092 0.00048 0.00003 0.00011 -0.00033 0.02282 0.02317 0.01838 0.00021 0.00664 0.00055 0.00023 0.00666 0.00057 -0.02251 -0.02259 0.00301 -0.00396 0.00187 0.00280 -0.00416 0.00166 -0.00268 -0.00088 -0.00240 -0.00060 -0.00115 0.00065 -0.00032 0.00006 0.00050 -0.00041 -0.00002 0.00042 0.00060 0.00098 0.00142 0.00005 0.00003 -0.00089 -0.00061 -0.00064 -0.00155 0.00580 0.00629 0.00895 -0.00536 -0.00517 -0.00585 -0.00202 -0.00042 -0.00012 0.00148 -0.00207 -0.00047 0.00108 0.00003 -0.00005 0.00001 0.00004 -0.00055 -0.00001 0.00002 0.00135 0.00001 -0.00003 -0.00010 -0.00089 -0.00015 -0.00034 -0.00002 0.00000 0.00058 -0.00105 0.00019 -0.00009 0.00121 0.00010 -0.00004 -0.00142 -0.00003 -0.00007 0.00038 -0.00001 0.00017 -0.00063 0.00129 -0.00203 -0.00006 -0.00003 0.00076 -0.00004 -0.00001 0.00247 0.00002 0.00006 0.00007 -0.00021 0.00001 -0.00003 0.00069 -0.00002 0.00006 -0.00061 0.00046 -0.00014 0.00005 0.00057 -0.00160 0.00023 0.00112 0.00144 -0.00021 -0.00079 -0.00102 -0.00009 -0.00111 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0.00218 0.00018 0.00124 -0.00045 0.00061 0.00571 0.00677 0.00044 -0.00010 -0.00026 -0.00079 -0.00044 -0.00097 0.00001 -0.00041 0.00006 -0.00036 0.00075 0.00034 -0.00106 -0.00115 -0.00117 -0.00166 -0.00175 -0.00177 -0.00008 -0.00017 -0.00019 0.00089 0.00073 -0.00010 -0.00026 0.00083 0.00092 0.00048 0.00003 0.00011 -0.00033 0.02283 0.02318 0.01839 0.00021 0.00662 0.00054 0.00024 0.00664 0.00056 -0.02251 -0.02259 0.00299 -0.00398 0.00185 0.00280 -0.00417 0.00166 -0.00269 -0.00088 -0.00240 -0.00060 -0.00115 0.00065 -0.00032 0.00006 0.00050 -0.00040 -0.00002 0.00042 0.00060 0.00098 0.00142 0.00006 0.00003 -0.00089 -0.00061 -0.00064 -0.00155 0.00580 0.00629 0.00894 -0.00536 -0.00517 -0.00585 -0.00202 -0.00042 -0.00012 0.00148 -0.00207 -0.00047 3.44277 1.84884 1.84796 1.82310 1.84712 3.52565 1.82356 1.86217 3.46366 1.86835 1.85812 3.53007 3.35760 3.31948 3.36442 3.46576 1.87526 3.47496 3.35625 3.21785 1.85856 3.40272 1.84656 1.84689 3.52381 1.85026 1.85326 3.31669 1.82354 1.86000 3.45683 3.49670 3.29014 1.85720 1.84934 3.49567 1.86735 1.82293 3.44578 1.83528 1.85211 1.85641 1.85069 1.82397 1.85666 3.41359 1.82398 1.86280 1.64702 1.96561 1.81601 1.83658 1.93231 1.63888 1.82779 1.72141 1.66971 1.66108 1.86158 2.61552 1.86081 2.16192 2.05756 2.12950 1.78361 1.38454 1.68162 1.84814 1.66813 1.82691 1.75645 1.82489 1.80938 1.64668 1.89032 2.94360 1.85504 2.10590 2.14005 1.72328 1.75723 1.80576 1.85875 1.81577 1.81647 2.02994 2.18901 1.40495 1.86303 1.72854 2.17926 1.75917 1.84143 1.80165 1.54354 1.84935 1.64425 2.05565 2.33860 1.84225 2.84878 1.91997 2.10956 1.73630 2.07663 1.67350 1.85044 2.14093 1.70928 1.85303 3.14558 3.02199 3.01121 3.25588 3.07106 3.07509 3.04916 3.09145 2.95950 3.15171 3.07018 2.95782 2.92656 2.95464 3.12279 2.93528 2.97578 3.13792 2.89667 3.09598 3.23394 3.19557 3.21156 3.26159 3.12464 3.04347 3.09982 3.37972 3.25285 3.18194 3.07039 3.19681 3.27019 3.36033 3.24969 2.98372 -1.80616 0.25453 2.01536 2.76361 -1.45889 0.30194 1.77904 -0.11069 -0.07513 -1.96486 -1.96219 2.62981 -0.10109 -1.79228 1.87100 -2.56126 -0.07397 1.77695 1.45800 -0.39794 -3.12014 1.30711 -0.42525 -2.28119 -2.67638 -0.59912 1.26818 1.87746 -2.32847 -0.46117 -0.88806 1.18920 3.05650 0.35652 -1.85032 -1.49418 2.58217 2.38025 0.17341 2.78495 -1.62973 0.20492 2.07342 -1.48356 0.38494 1.81665 -2.56908 -1.79842 0.09903 -0.35156 1.54589 -3.02531 -1.37217 1.55585 -0.97944 0.67369 -2.68147 1.12568 2.77881 -0.57635 -2.31530 -0.43867 -0.62415 1.25247 -1.24228 2.43991 0.46835 0.41612 -2.18488 2.12675 -1.68654 0.15959 2.54754 -0.19735 -2.64262 1.45361 -2.01425 1.82366 -0.36330 -1.51969 0.40089 0.70710 -2.97721 -0.70117 2.52882 -1.15549 1.12055 0.94668 2.74555 -1.03950 0.75937 -2.82291 -1.02404 -2.81512 1.63702 -1.24632 -0.59799 -2.42903 0.97081 1.21546 -0.61558 2.78426 -0.17383 2.40893 -1.93663 1.72816 -1.97228 -0.03464 -0.84850 1.16499 -3.06226 -0.49006 -2.09392 1.39243 1.68755 -0.29950 -2.67628 1.61985 -0.54358 -2.53064 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000006 0.008903 0.001367 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.264929e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 476 A 476 728 490 70 70 1300.2988111522 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) -0.0461452792 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 4.929496 0.000000 5.041588 4.932602 0.000000 6.651042 7.898278 7.094044 0.000000 7.345660 8.831224 7.706810 0.964994 0.000000 4.115305 5.270364 2.983542 4.191773 4.826883 0.000000 4.566295 5.133198 2.103237 4.996491 5.606098 0.988685 0.000000 5.800796 7.552939 6.604558 0.985411 1.549741 3.629842 4.524611 0.000000 3.777941 4.460873 3.271161 4.169518 4.945951 0.983294 1.561450 3.650778 0.000000 4.416271 0.964735 4.018241 7.258508 8.165987 4.357409 4.180058 6.877262 3.598078 0.000000 3.708082 1.569440 3.775790 7.503148 8.381240 4.298470 4.133879 7.002488 3.633303 0.992343 0.000000 5.576982 5.146741 0.977435 6.600504 7.191632 2.740188 1.756671 6.222197 3.080387 4.224351 4.196394 0.000000 5.689369 4.433344 1.565058 6.603480 7.278358 2.977829 2.095418 6.306140 3.021111 3.556243 3.720113 0.983551 0.000000 6.193645 3.464291 3.213909 6.743441 7.534846 3.879521 3.305557 6.606306 3.482298 2.812182 3.432951 2.777707 1.800004 0.000000 6.252601 3.795589 3.708767 5.938206 6.735522 3.606890 3.210866 5.893502 3.150402 3.162027 3.855601 3.132508 2.255516 0.977105 0.000000 5.525836 2.508245 3.279805 6.860405 7.708159 3.890911 3.438012 6.633665 3.327260 1.838564 2.508961 3.107534 2.201052 0.977353 1.545993 0.000000 6.624466 6.767880 5.064472 2.801987 3.294093 2.834395 3.145884 2.976405 3.020913 5.994893 6.342704 4.331998 4.292797 4.567842 3.807736 4.989361 0.000000 5.766714 6.248662 4.253441 3.075716 3.633936 1.868086 2.239957 2.926227 2.188286 5.413556 5.642584 3.615967 3.681465 4.207239 3.580501 4.528835 0.979132 0.000000 6.612959 7.129258 5.780828 1.832177 2.353060 3.201003 3.747461 2.139942 3.301619 6.401430 6.726036 5.133051 5.105286 5.304793 4.502756 5.612135 0.980736 1.540939 0.000000 2.819678 5.138092 5.952460 4.406552 5.195525 3.730521 4.553091 3.703464 3.109744 4.683804 4.540901 6.043810 5.942692 5.981929 5.604763 5.460330 5.147471 4.580052 4.815681 0.000000 3.472647 5.484293 6.853455 4.673203 5.453725 4.629113 5.453032 4.072409 3.959244 5.175919 5.102642 6.925890 6.756253 6.616344 6.190622 6.061382 5.748045 5.294182 5.317600 0.964981 0.000000 3.137156 4.394521 5.424984 4.259432 5.140414 3.289606 4.027917 3.686796 2.494915 3.916746 3.929645 5.435190 5.214923 5.085231 4.675078 4.576126 4.583841 4.048242 4.364392 0.984179 1.559655 0.000000 2.798745 3.153569 3.836026 8.050828 8.851970 4.555571 4.437269 7.378981 4.126165 2.692023 1.702711 4.552458 4.427417 4.740038 5.199982 3.941239 7.086104 6.241255 7.419398 4.680929 5.325944 4.388787 0.000000 1.821265 3.590667 4.146270 7.484844 8.265831 4.242845 4.330267 6.752753 3.806237 3.099403 2.194806 4.807130 4.763531 5.138369 5.440639 4.364382 6.826363 5.964448 7.044358 3.885578 4.537597 3.746671 0.982817 0.000000 3.110224 3.698615 3.041552 8.017107 8.766714 4.199976 3.933389 7.337154 3.962397 3.063289 2.160411 3.858160 3.884211 4.532927 5.059029 3.877881 6.826992 5.941243 7.244059 5.050329 5.807218 4.744149 0.978642 1.546419 0.000000 6.606391 4.834682 5.004630 4.493626 5.294603 3.680504 3.712864 4.679304 3.178473 4.290506 4.990711 4.338736 3.705651 2.839725 1.865471 3.182173 2.726923 2.892981 3.185637 5.151322 5.589171 4.241933 6.284254 6.262511 6.253630 0.000000 6.617393 5.555016 4.974835 3.748889 4.478042 3.268265 3.395078 3.973274 2.974392 4.910115 5.484059 4.244381 3.809455 3.393170 2.467648 3.804592 1.754913 2.073718 2.263336 5.086135 5.583943 4.274859 6.590255 6.476698 6.471459 0.988179 0.000000 7.421200 5.351369 5.926149 4.766130 5.532709 4.604574 4.665406 5.116503 4.092259 4.939177 5.722401 5.234941 4.563896 3.505787 2.551360 3.865061 3.251346 3.632030 3.589108 5.760926 6.075633 4.857281 7.106240 7.091959 7.132313 0.964657 1.567199 0.000000 4.283915 7.004047 5.771532 2.758205 3.206966 2.912797 3.885078 1.780553 3.030327 6.275166 6.154816 5.635382 5.867261 6.454550 5.955970 6.319665 3.754944 3.212637 3.273533 2.797543 3.430645 3.052771 6.164373 5.440000 6.092641 5.238192 4.661015 5.903910 0.000000 4.129147 6.549986 4.851987 3.046081 3.543612 1.996792 2.946351 2.180741 2.301156 5.745199 5.622194 4.690133 4.971946 5.700265 5.259796 5.625668 3.217765 2.504021 2.976587 3.057114 3.850658 3.080076 5.654988 5.030273 5.468857 4.737886 4.147267 5.497376 0.971177 0.000000 3.637667 6.365199 5.800011 3.157521 3.775157 3.053914 4.030894 2.250175 2.875866 5.713206 5.580791 5.747666 5.865123 6.269945 5.796805 5.999922 4.166027 3.602033 3.709773 1.829607 2.465521 2.205486 5.617092 4.844129 5.687486 5.132275 4.720937 5.787582 0.980062 1.529486 0.000000 4.003616 3.348544 4.456832 4.558605 5.490714 2.812270 3.218277 4.218014 1.834012 2.753638 3.106298 4.306055 3.853127 3.410250 2.964388 2.962108 3.872911 3.389910 3.983846 2.708330 3.236030 1.742141 4.120329 3.844102 4.350646 2.774671 3.051834 3.478111 3.932426 3.571862 3.389930 0.000000 3.950839 2.385995 4.177816 5.529312 6.454716 3.248072 3.417668 5.172370 2.306783 1.776607 2.210247 4.149970 3.587913 2.980250 2.782827 2.307374 4.598092 4.067406 4.838376 3.269073 3.779431 2.363870 3.453816 3.363526 3.755696 3.150879 3.618502 3.848838 4.742223 4.310228 4.171075 0.982334 0.000000 4.951723 3.711486 4.642087 4.329468 5.258993 3.008774 3.310757 4.190750 2.141538 3.149775 3.706091 4.292118 3.736917 3.055875 2.381151 2.839515 3.338837 3.059476 3.525968 3.485563 3.935823 2.524157 4.894283 4.722938 5.041056 1.822122 2.205228 2.499180 4.280148 3.880449 3.889946 0.979459 1.561984 0.000000 4.092474 5.059623 1.865989 7.940573 8.561222 3.790620 3.260157 7.270026 3.986399 4.247295 3.586332 2.824519 3.278920 4.591466 5.134524 4.296595 6.403766 5.483281 6.949019 5.854722 6.747592 5.553833 2.816739 3.114755 1.849424 6.373253 6.383934 7.314520 6.039715 5.243897 5.928358 5.034848 4.649120 5.538299 0.000000 4.741823 5.824306 2.502626 8.788985 9.366324 4.644160 4.081711 8.100182 4.917823 5.067860 4.368623 3.456092 3.990132 5.365094 5.971576 5.110653 7.220990 6.302385 7.787142 6.718553 7.609106 6.472875 3.430213 3.781554 2.466961 7.274243 7.268739 8.212340 6.815472 6.024292 6.747973 5.999038 5.594337 6.497149 0.965195 0.000000 3.540714 5.435871 2.246796 7.360220 7.934270 3.328559 2.996274 6.622974 3.632089 4.588768 3.913450 3.067054 3.632416 4.996004 5.380459 4.708919 6.069002 5.107539 6.516543 5.305781 6.227425 5.128732 3.030711 3.009984 2.182068 6.367711 6.261090 7.327360 5.275106 4.514759 5.211051 4.866671 4.648566 5.432209 0.982522 1.555851 0.000000 2.797509 6.046258 3.439115 6.153207 6.651557 2.750868 2.967046 5.301483 3.149813 5.200520 4.598017 3.924280 4.483440 5.716319 5.807673 5.432975 5.472401 4.502205 5.675239 4.195410 5.128842 4.272215 3.787792 3.276136 3.290877 6.278779 5.991109 7.217078 3.747699 3.128414 3.752490 4.539585 4.656057 5.179996 2.760623 3.311820 1.806029 0.000000 3.473619 7.004487 4.067773 6.261299 6.631557 3.244612 3.505202 5.382091 3.808417 6.151669 5.562881 4.485304 5.156776 6.498536 6.545657 6.294070 5.737157 4.796678 5.884160 4.731355 5.639567 4.921125 4.709438 4.174300 4.185506 6.900211 6.499634 7.826966 3.790348 3.240706 3.982552 5.311106 5.524118 5.901600 3.442244 3.821027 2.464933 0.965218 0.000000 0.978345 5.304795 4.455678 6.372907 7.003081 3.532432 3.954143 5.491080 3.414810 4.646263 3.945975 4.993045 5.252699 6.016866 6.083091 5.467287 6.176963 5.266022 6.219002 3.116497 3.923129 3.382334 2.994547 2.132533 2.990100 6.467466 6.365885 7.338684 3.879746 3.589541 3.430989 4.091117 4.118333 4.963379 3.521359 4.153124 2.812418 1.834309 2.500273 0.000000 3.086576 5.728280 3.109049 5.307237 5.839285 1.777235 2.116138 4.511375 2.264976 4.837646 4.403088 3.376014 3.878566 5.053472 5.030832 4.856203 4.491435 3.520504 4.715448 3.799290 4.761541 3.729451 3.966180 3.493387 3.509907 5.367617 5.030318 6.300745 3.122415 2.359312 3.195277 3.830202 4.065955 4.369164 2.990399 3.705537 2.175104 0.985716 1.559849 2.231648 0.000000 0.977929 4.820748 5.285762 5.876014 6.604592 3.848552 4.453278 5.056124 3.382182 4.325839 3.802542 5.669505 5.697437 6.030291 5.944458 5.384807 6.086118 5.302126 5.975499 1.849687 2.505363 2.251538 3.316435 2.375280 3.691801 6.050456 6.048810 6.810123 3.662830 3.633414 2.887492 3.391301 3.511595 4.339966 4.652553 5.405045 4.094004 3.156861 3.806326 1.542173 3.169459 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:-1.7733,-2.7767,-.9216;-2.3426,1.7111,-2.8801;-1.9437,1.314,2.0203;4.5192,-.8621,.0656;5.2208,-1.1736,.6504;.5459,-.0798,1.1481;-.01,.6255,1.5618;3.7641,-1.4769,.217;.4562,.0673,.18;-2.0282,1.5001,-1.9928;-2.6006,.7624,-1.6568;-1.1348,1.8535,2.1209;-1.0797,2.4098,1.3117;-.7808,3.2971,-.2256;.1651,3.1465,-.4189;-1.2553,2.7245,-.8597;3.0505,1.2467,1.1823;2.2098,.757,1.2926;3.6586,.5798,.7985;.8142,-2.2213,-1.8947;1.1672,-2.501,-2.7481;.7711,-1.2385,-1.9224;-3.4575,-.5421,-.9761;-2.869,-1.3267,-1.0395;-3.4803,-.3384,-.0192;1.9266,2.6957,-.8359;2.4472,2.2566,-.1199;2.5453,3.2445,-1.3326;2.2439,-2.3577,.506;1.7282,-1.6792,.9718;1.8035,-2.4137,-.3677;.4899,.4527,-1.6128;-.3976,.8141,-1.8286;1.0725,1.233,-1.5075;-3.1907,-.054,1.7852;-3.9252,-.1665,2.4012;-2.6041,-.8311,1.9176;-1.2832,-2.049,1.7348;-.9938,-2.6168,2.4597;-1.5951,-2.6587,.0331;-.5413,-1.4229,1.5636;-.9049,-2.6269,-1.3456; 0.3705336 0.2813308 0.2309231 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= 1.02D-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= 490 489 490 490 490 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74544229882 -1070.74544230 1 1.067089743526e+03 -5.130799172588e+03 1.692697731379e+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. 12832 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=6503340177. 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= 6.15D+01 1.47D+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= 1.91D+00 1.64D-01. 126 vectors produced by pass 2 Test12= 2.84D-14 1.00D-09 XBig12= 2.38D-02 1.34D-02. 126 vectors produced by pass 3 Test12= 2.84D-14 1.00D-09 XBig12= 6.59D-05 5.29D-04. 126 vectors produced by pass 4 Test12= 2.84D-14 1.00D-09 XBig12= 1.15D-07 1.93D-05. 71 vectors produced by pass 5 Test12= 2.84D-14 1.00D-09 XBig12= 1.32D-10 8.40D-07. 3 vectors produced by pass 6 Test12= 2.84D-14 1.00D-09 XBig12= 9.54D-14 2.31D-08. 2 vectors produced by pass 7 Test12= 2.84D-14 1.00D-09 XBig12= 1.14D-16 1.20D-09. InvSVY: IOpt=1 It= 1 EMax= 1.51D-14 Solved reduced A of dimension 706 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 160.695 -0.006 157.737 -1.646 -0.794 154.174 148.889 0.118 145.037 -1.636 -1.176 144.085 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT14216.900S Tue Nov 5 03:48:06 2024 -19.13144 -19.13115 -19.12992 -19.12787 -19.12701 -19.12243 -19.12149 -19.12025 -19.11926 -19.11440 -19.11385 -19.11372 -19.11273 -19.11241 -1.03176 -1.02534 -1.02119 -1.02001 -1.01511 -1.01424 -1.01187 -1.00551 -1.00444 -1.00176 -0.99866 -0.99223 -0.99104 -0.98861 -0.55008 -0.54745 -0.54335 -0.53777 -0.53511 -0.53380 -0.53041 -0.52888 -0.52532 -0.52477 -0.52419 -0.51904 -0.51879 -0.51596 -0.44928 -0.43509 -0.43252 -0.42064 -0.41240 -0.41179 -0.40442 -0.39643 -0.39577 -0.39188 -0.38612 -0.38130 -0.37585 -0.36536 -0.33201 -0.33028 -0.32976 -0.32751 -0.32680 -0.32538 -0.32337 -0.32101 -0.31904 -0.31829 -0.31630 -0.31495 -0.31341 -0.31153 -0.00037 0.02881 0.03460 0.04136 0.05863 0.06653 0.07000 0.08222 0.08713 0.09864 0.10623 0.10754 0.11269 0.11525 0.11864 0.12406 0.12925 0.13622 0.14197 0.14598 0.15151 0.15591 0.16073 0.16585 0.16946 0.17396 0.17538 0.18087 0.18611 0.19305 0.19569 0.19808 0.20268 0.20809 0.21018 0.21517 0.22079 0.22617 0.22921 0.23196 0.23481 0.23588 0.24027 0.24757 0.25062 0.25179 0.25619 0.25995 0.26425 0.26568 0.26836 0.27100 0.27251 0.27640 0.28186 0.28303 0.28456 0.28776 0.28954 0.29322 0.29894 0.30160 0.30275 0.31455 0.31725 0.33140 0.34208 0.34691 0.36886 0.37404 0.38812 0.40004 0.42378 0.43937 0.44805 0.45723 0.46199 0.47040 0.47249 0.48286 0.49683 0.51069 0.51238 0.52014 0.52355 0.52848 0.53845 0.54348 0.54447 0.55671 0.56014 0.57233 0.58048 0.59806 0.60048 0.60632 0.61314 0.61763 0.62520 0.63102 0.63343 0.64362 0.65515 0.66290 0.66542 0.67448 0.68226 0.68699 0.69793 0.70112 0.73056 0.75761 0.94177 0.94893 0.95630 0.96451 0.97255 0.97551 0.98432 0.98780 0.99615 1.00654 1.00944 1.01792 1.02305 1.03090 1.03402 1.04614 1.04875 1.05912 1.06030 1.06377 1.06731 1.07275 1.07770 1.08186 1.08796 1.09516 1.09595 1.09749 1.10651 1.11582 1.12057 1.12626 1.13742 1.14169 1.14785 1.15456 1.15695 1.16988 1.17639 1.18563 1.20410 1.22864 1.24073 1.25331 1.25751 1.26673 1.27390 1.27770 1.28737 1.29487 1.30478 1.31817 1.32844 1.33472 1.33707 1.34482 1.35234 1.35966 1.36495 1.36564 1.37212 1.38233 1.39140 1.40376 1.41472 1.42358 1.42513 1.44330 1.44829 1.46073 1.47118 1.47315 1.47707 1.48852 1.49204 1.50677 1.51729 1.52651 1.53984 1.54705 1.55817 1.56254 1.58134 1.59206 1.59589 1.60556 1.61999 1.62306 1.63471 1.64450 1.65047 1.65764 1.67408 1.68008 1.69905 1.70589 1.72019 1.72462 1.72710 1.74956 1.75416 1.76091 1.77887 1.78026 1.79373 1.79617 1.80648 1.83597 1.83859 1.84449 1.85752 1.86510 2.03168 2.03310 2.03811 2.04498 2.05188 2.06177 2.17499 2.19237 2.23105 2.25673 2.27063 2.27944 2.29131 2.31355 2.31845 2.32745 2.33932 2.35608 2.36118 2.37448 2.37967 2.39266 2.41573 2.42732 2.45071 2.47268 2.48240 2.52622 2.53898 2.56277 2.56807 2.57820 2.59642 2.60196 2.66325 2.67697 2.67942 2.69827 2.70184 2.72129 2.73409 2.74592 2.75080 2.75815 2.77233 2.78048 2.78453 2.79656 2.80443 2.80869 2.81430 2.83295 2.86524 2.87526 2.93618 2.94140 3.06771 3.07262 3.07554 3.07985 3.08290 3.08431 3.09110 3.09902 3.10976 3.11411 3.11609 3.11942 3.12755 3.12795 3.13639 3.13926 3.14849 3.15602 3.16010 3.16633 3.16806 3.17532 3.18130 3.18215 3.18932 3.19157 3.21672 3.23046 3.29197 3.30564 3.31088 3.31982 3.32321 3.33013 3.33663 3.33914 3.34899 3.35723 3.36455 3.36784 3.38511 3.40586 3.68814 3.69336 3.70363 3.71380 3.71636 3.72031 3.73101 3.74559 3.75120 3.75455 3.76359 3.76996 3.78120 3.84314 3.90975 3.91360 3.92037 3.92262 3.92715 3.93384 3.93657 3.93970 3.94702 3.95416 3.96433 3.96988 3.97930 4.05135 5.00582 5.00965 5.02115 5.02672 5.03375 5.03752 5.04523 5.05333 5.05774 5.06400 5.06763 5.07344 5.12240 5.24950 5.36595 5.38715 5.39714 5.41645 5.42516 5.43410 5.45399 5.46050 5.47167 5.49287 5.50424 5.52327 5.55087 5.56298 5.65284 5.65332 5.66704 5.67016 5.67381 5.67643 5.68242 5.71557 5.73797 5.74514 5.75817 5.78033 5.79676 5.82754 49.87091 49.89151 49.89977 49.90676 49.90769 49.91782 49.92652 49.93277 49.94042 49.94867 49.95554 49.95846 49.97639 49.99719 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 -0.753180 0.348786 0.382579 -0.764512 0.324480 -0.874488 0.470607 0.421392 0.434308 -0.808694 0.436464 -0.799566 0.407626 -0.750358 0.382401 0.385117 -0.779083 0.370925 0.409733 -0.741080 0.341859 0.400066 -0.753492 0.383563 0.367020 -0.770562 0.400234 0.355924 -0.713441 0.339752 0.378903 -0.805063 0.420134 0.393727 -0.721826 0.345952 0.385567 -0.724689 0.340273 0.362782 0.382096 0.387765 -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 -0.002633 -0.018640 0.030427 -0.023444 -0.009361 0.017159 0.001575 0.000844 -0.002909 -0.014404 0.005214 0.008798 0.009694 -0.002320 -0.00000 3.74402454e-01 -1.01280685e+00 -7.85067957e-01 1.60694731e+02 -6.49039694e-03 1.57736642e+02 -1.64576114e+00 -7.93782769e-01 1.54174138e+02 -6.2654 -0.0009 -0.0005 0.0010 1.5975 10.8218 28.1046 40.3884 44.0607 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 27.9212 40.2783 43.9111 50.2556 54.5323 58.4408 61.8980 63.5948 70.2619 72.7601 76.5414 79.4048 94.3070 99.3073 119.0829 141.6120 147.5015 163.0749 165.8001 174.0166 180.8922 184.7703 188.4055 190.2375 195.0088 201.3259 206.5478 211.9109 215.0924 226.0945 231.1805 232.0952 246.4722 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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/CONF218/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 CONF218 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 1300.2988111522 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) -0.0461452792 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.929496 0.000000 5.041588 4.932602 0.000000 6.651042 7.898278 7.094044 0.000000 7.345660 8.831224 7.706810 0.964994 0.000000 4.115305 5.270364 2.983542 4.191773 4.826883 0.000000 4.566295 5.133198 2.103237 4.996491 5.606098 0.988685 0.000000 5.800796 7.552939 6.604558 0.985411 1.549741 3.629842 4.524611 0.000000 3.777941 4.460873 3.271161 4.169518 4.945951 0.983294 1.561450 3.650778 0.000000 4.416271 0.964735 4.018241 7.258508 8.165987 4.357409 4.180058 6.877262 3.598078 0.000000 3.708082 1.569440 3.775790 7.503148 8.381240 4.298470 4.133879 7.002488 3.633303 0.992343 0.000000 5.576982 5.146741 0.977435 6.600504 7.191632 2.740188 1.756671 6.222197 3.080387 4.224351 4.196394 0.000000 5.689369 4.433344 1.565058 6.603480 7.278358 2.977829 2.095418 6.306140 3.021111 3.556243 3.720113 0.983551 0.000000 6.193645 3.464291 3.213909 6.743441 7.534846 3.879521 3.305557 6.606306 3.482298 2.812182 3.432951 2.777707 1.800004 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4.629113 5.453032 4.072409 3.959244 5.175919 5.102642 6.925890 6.756253 6.616344 6.190622 6.061382 5.748045 5.294182 5.317600 0.964981 0.000000 3.137156 4.394521 5.424984 4.259432 5.140414 3.289606 4.027917 3.686796 2.494915 3.916746 3.929645 5.435190 5.214923 5.085231 4.675078 4.576126 4.583841 4.048242 4.364392 0.984179 1.559655 0.000000 2.798745 3.153569 3.836026 8.050828 8.851970 4.555571 4.437269 7.378981 4.126165 2.692023 1.702711 4.552458 4.427417 4.740038 5.199982 3.941239 7.086104 6.241255 7.419398 4.680929 5.325944 4.388787 0.000000 1.821265 3.590667 4.146270 7.484844 8.265831 4.242845 4.330267 6.752753 3.806237 3.099403 2.194806 4.807130 4.763531 5.138369 5.440639 4.364382 6.826363 5.964448 7.044358 3.885578 4.537597 3.746671 0.982817 0.000000 3.110224 3.698615 3.041552 8.017107 8.766714 4.199976 3.933389 7.337154 3.962397 3.063289 2.160411 3.858160 3.884211 4.532927 5.059029 3.877881 6.826992 5.941243 7.244059 5.050329 5.807218 4.744149 0.978642 1.546419 0.000000 6.606391 4.834682 5.004630 4.493626 5.294603 3.680504 3.712864 4.679304 3.178473 4.290506 4.990711 4.338736 3.705651 2.839725 1.865471 3.182173 2.726923 2.892981 3.185637 5.151322 5.589171 4.241933 6.284254 6.262511 6.253630 0.000000 6.617393 5.555016 4.974835 3.748889 4.478042 3.268265 3.395078 3.973274 2.974392 4.910115 5.484059 4.244381 3.809455 3.393170 2.467648 3.804592 1.754913 2.073718 2.263336 5.086135 5.583943 4.274859 6.590255 6.476698 6.471459 0.988179 0.000000 7.421200 5.351369 5.926149 4.766130 5.532709 4.604574 4.665406 5.116503 4.092259 4.939177 5.722401 5.234941 4.563896 3.505787 2.551360 3.865061 3.251346 3.632030 3.589108 5.760926 6.075633 4.857281 7.106240 7.091959 7.132313 0.964657 1.567199 0.000000 4.283915 7.004047 5.771532 2.758205 3.206966 2.912797 3.885078 1.780553 3.030327 6.275166 6.154816 5.635382 5.867261 6.454550 5.955970 6.319665 3.754944 3.212637 3.273533 2.797543 3.430645 3.052771 6.164373 5.440000 6.092641 5.238192 4.661015 5.903910 0.000000 4.129147 6.549986 4.851987 3.046081 3.543612 1.996792 2.946351 2.180741 2.301156 5.745199 5.622194 4.690133 4.971946 5.700265 5.259796 5.625668 3.217765 2.504021 2.976587 3.057114 3.850658 3.080076 5.654988 5.030273 5.468857 4.737886 4.147267 5.497376 0.971177 0.000000 3.637667 6.365199 5.800011 3.157521 3.775157 3.053914 4.030894 2.250175 2.875866 5.713206 5.580791 5.747666 5.865123 6.269945 5.796805 5.999922 4.166027 3.602033 3.709773 1.829607 2.465521 2.205486 5.617092 4.844129 5.687486 5.132275 4.720937 5.787582 0.980062 1.529486 0.000000 4.003616 3.348544 4.456832 4.558605 5.490714 2.812270 3.218277 4.218014 1.834012 2.753638 3.106298 4.306055 3.853127 3.410250 2.964388 2.962108 3.872911 3.389910 3.983846 2.708330 3.236030 1.742141 4.120329 3.844102 4.350646 2.774671 3.051834 3.478111 3.932426 3.571862 3.389930 0.000000 3.950839 2.385995 4.177816 5.529312 6.454716 3.248072 3.417668 5.172370 2.306783 1.776607 2.210247 4.149970 3.587913 2.980250 2.782827 2.307374 4.598092 4.067406 4.838376 3.269073 3.779431 2.363870 3.453816 3.363526 3.755696 3.150879 3.618502 3.848838 4.742223 4.310228 4.171075 0.982334 0.000000 4.951723 3.711486 4.642087 4.329468 5.258993 3.008774 3.310757 4.190750 2.141538 3.149775 3.706091 4.292118 3.736917 3.055875 2.381151 2.839515 3.338837 3.059476 3.525968 3.485563 3.935823 2.524157 4.894283 4.722938 5.041056 1.822122 2.205228 2.499180 4.280148 3.880449 3.889946 0.979459 1.561984 0.000000 4.092474 5.059623 1.865989 7.940573 8.561222 3.790620 3.260157 7.270026 3.986399 4.247295 3.586332 2.824519 3.278920 4.591466 5.134524 4.296595 6.403766 5.483281 6.949019 5.854722 6.747592 5.553833 2.816739 3.114755 1.849424 6.373253 6.383934 7.314520 6.039715 5.243897 5.928358 5.034848 4.649120 5.538299 0.000000 4.741823 5.824306 2.502626 8.788985 9.366324 4.644160 4.081711 8.100182 4.917823 5.067860 4.368623 3.456092 3.990132 5.365094 5.971576 5.110653 7.220990 6.302385 7.787142 6.718553 7.609106 6.472875 3.430213 3.781554 2.466961 7.274243 7.268739 8.212340 6.815472 6.024292 6.747973 5.999038 5.594337 6.497149 0.965195 0.000000 3.540714 5.435871 2.246796 7.360220 7.934270 3.328559 2.996274 6.622974 3.632089 4.588768 3.913450 3.067054 3.632416 4.996004 5.380459 4.708919 6.069002 5.107539 6.516543 5.305781 6.227425 5.128732 3.030711 3.009984 2.182068 6.367711 6.261090 7.327360 5.275106 4.514759 5.211051 4.866671 4.648566 5.432209 0.982522 1.555851 0.000000 2.797509 6.046258 3.439115 6.153207 6.651557 2.750868 2.967046 5.301483 3.149813 5.200520 4.598017 3.924280 4.483440 5.716319 5.807673 5.432975 5.472401 4.502205 5.675239 4.195410 5.128842 4.272215 3.787792 3.276136 3.290877 6.278779 5.991109 7.217078 3.747699 3.128414 3.752490 4.539585 4.656057 5.179996 2.760623 3.311820 1.806029 0.000000 3.473619 7.004487 4.067773 6.261299 6.631557 3.244612 3.505202 5.382091 3.808417 6.151669 5.562881 4.485304 5.156776 6.498536 6.545657 6.294070 5.737157 4.796678 5.884160 4.731355 5.639567 4.921125 4.709438 4.174300 4.185506 6.900211 6.499634 7.826966 3.790348 3.240706 3.982552 5.311106 5.524118 5.901600 3.442244 3.821027 2.464933 0.965218 0.000000 0.978345 5.304795 4.455678 6.372907 7.003081 3.532432 3.954143 5.491080 3.414810 4.646263 3.945975 4.993045 5.252699 6.016866 6.083091 5.467287 6.176963 5.266022 6.219002 3.116497 3.923129 3.382334 2.994547 2.132533 2.990100 6.467466 6.365885 7.338684 3.879746 3.589541 3.430989 4.091117 4.118333 4.963379 3.521359 4.153124 2.812418 1.834309 2.500273 0.000000 3.086576 5.728280 3.109049 5.307237 5.839285 1.777235 2.116138 4.511375 2.264976 4.837646 4.403088 3.376014 3.878566 5.053472 5.030832 4.856203 4.491435 3.520504 4.715448 3.799290 4.761541 3.729451 3.966180 3.493387 3.509907 5.367617 5.030318 6.300745 3.122415 2.359312 3.195277 3.830202 4.065955 4.369164 2.990399 3.705537 2.175104 0.985716 1.559849 2.231648 0.000000 0.977929 4.820748 5.285762 5.876014 6.604592 3.848552 4.453278 5.056124 3.382182 4.325839 3.802542 5.669505 5.697437 6.030291 5.944458 5.384807 6.086118 5.302126 5.975499 1.849687 2.505363 2.251538 3.316435 2.375280 3.691801 6.050456 6.048810 6.810123 3.662830 3.633414 2.887492 3.391301 3.511595 4.339966 4.652553 5.405045 4.094004 3.156861 3.806326 1.542173 3.169459 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 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0.3705336 0.2813308 0.2309231 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= 1.02D-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= 490 489 489 489 490 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74544229884 -1070.74544230 1 1.067089736163e+03 -5.130799170629e+03 1.692697736783e+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. PT181.300S Tue Nov 5 03:48:30 2024 -19.13144 -19.13115 -19.12992 -19.12787 -19.12701 -19.12243 -19.12149 -19.12025 -19.11926 -19.11440 -19.11385 -19.11372 -19.11273 -19.11241 -1.03176 -1.02534 -1.02119 -1.02001 -1.01511 -1.01424 -1.01187 -1.00551 -1.00444 -1.00176 -0.99866 -0.99223 -0.99104 -0.98861 -0.55008 -0.54745 -0.54335 -0.53777 -0.53511 -0.53380 -0.53041 -0.52888 -0.52532 -0.52477 -0.52419 -0.51904 -0.51879 -0.51596 -0.44928 -0.43509 -0.43252 -0.42064 -0.41240 -0.41179 -0.40442 -0.39643 -0.39577 -0.39188 -0.38612 -0.38130 -0.37585 -0.36536 -0.33201 -0.33028 -0.32976 -0.32751 -0.32680 -0.32538 -0.32337 -0.32101 -0.31904 -0.31829 -0.31630 -0.31495 -0.31341 -0.31153 -0.00037 0.02881 0.03460 0.04136 0.05863 0.06653 0.07000 0.08222 0.08713 0.09864 0.10623 0.10754 0.11269 0.11525 0.11864 0.12406 0.12925 0.13622 0.14197 0.14598 0.15151 0.15591 0.16073 0.16585 0.16946 0.17396 0.17538 0.18087 0.18611 0.19305 0.19569 0.19808 0.20268 0.20809 0.21018 0.21517 0.22079 0.22617 0.22921 0.23196 0.23481 0.23588 0.24027 0.24757 0.25062 0.25179 0.25619 0.25995 0.26425 0.26568 0.26836 0.27100 0.27251 0.27641 0.28186 0.28303 0.28456 0.28776 0.28954 0.29322 0.29894 0.30160 0.30275 0.31455 0.31725 0.33140 0.34208 0.34691 0.36886 0.37404 0.38812 0.40004 0.42378 0.43937 0.44805 0.45723 0.46199 0.47040 0.47249 0.48286 0.49683 0.51069 0.51238 0.52014 0.52355 0.52848 0.53845 0.54348 0.54447 0.55671 0.56014 0.57233 0.58048 0.59806 0.60048 0.60632 0.61314 0.61763 0.62520 0.63102 0.63343 0.64362 0.65515 0.66290 0.66542 0.67448 0.68226 0.68699 0.69793 0.70112 0.73056 0.75761 0.94177 0.94893 0.95630 0.96451 0.97255 0.97551 0.98432 0.98780 0.99615 1.00654 1.00944 1.01792 1.02305 1.03090 1.03402 1.04614 1.04875 1.05912 1.06030 1.06377 1.06731 1.07275 1.07770 1.08186 1.08796 1.09516 1.09595 1.09749 1.10651 1.11582 1.12057 1.12626 1.13742 1.14169 1.14785 1.15456 1.15695 1.16988 1.17639 1.18563 1.20410 1.22864 1.24073 1.25331 1.25751 1.26673 1.27390 1.27770 1.28737 1.29487 1.30478 1.31817 1.32844 1.33472 1.33707 1.34482 1.35234 1.35966 1.36495 1.36564 1.37212 1.38233 1.39140 1.40376 1.41472 1.42358 1.42513 1.44330 1.44829 1.46073 1.47118 1.47315 1.47707 1.48852 1.49204 1.50677 1.51729 1.52651 1.53984 1.54705 1.55817 1.56254 1.58134 1.59206 1.59589 1.60556 1.61999 1.62306 1.63471 1.64450 1.65047 1.65764 1.67408 1.68008 1.69905 1.70589 1.72019 1.72462 1.72710 1.74956 1.75416 1.76091 1.77887 1.78026 1.79373 1.79617 1.80648 1.83597 1.83859 1.84449 1.85752 1.86510 2.03168 2.03310 2.03811 2.04498 2.05188 2.06177 2.17499 2.19237 2.23105 2.25673 2.27063 2.27944 2.29131 2.31355 2.31845 2.32745 2.33932 2.35608 2.36118 2.37448 2.37967 2.39266 2.41573 2.42732 2.45071 2.47268 2.48240 2.52622 2.53898 2.56277 2.56807 2.57820 2.59642 2.60196 2.66325 2.67697 2.67942 2.69827 2.70184 2.72129 2.73409 2.74592 2.75080 2.75815 2.77233 2.78048 2.78453 2.79656 2.80443 2.80869 2.81430 2.83295 2.86524 2.87526 2.93618 2.94140 3.06771 3.07262 3.07554 3.07985 3.08290 3.08431 3.09110 3.09902 3.10976 3.11411 3.11609 3.11942 3.12755 3.12795 3.13639 3.13926 3.14849 3.15602 3.16010 3.16633 3.16806 3.17532 3.18130 3.18215 3.18932 3.19157 3.21672 3.23046 3.29197 3.30564 3.31088 3.31982 3.32321 3.33013 3.33663 3.33914 3.34899 3.35723 3.36455 3.36784 3.38511 3.40586 3.68814 3.69336 3.70363 3.71380 3.71636 3.72031 3.73101 3.74559 3.75120 3.75455 3.76359 3.76996 3.78120 3.84314 3.90975 3.91360 3.92037 3.92262 3.92715 3.93384 3.93657 3.93970 3.94702 3.95416 3.96433 3.96988 3.97930 4.05135 5.00582 5.00965 5.02115 5.02672 5.03375 5.03752 5.04523 5.05333 5.05774 5.06400 5.06763 5.07344 5.12240 5.24950 5.36595 5.38715 5.39714 5.41645 5.42516 5.43410 5.45399 5.46050 5.47167 5.49287 5.50424 5.52327 5.55087 5.56298 5.65284 5.65332 5.66704 5.67016 5.67381 5.67643 5.68242 5.71557 5.73797 5.74514 5.75817 5.78033 5.79676 5.82754 49.87091 49.89151 49.89977 49.90676 49.90769 49.91782 49.92652 49.93277 49.94042 49.94867 49.95554 49.95846 49.97639 49.99719 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 -0.753180 0.348786 0.382579 -0.764512 0.324480 -0.874488 0.470607 0.421392 0.434308 -0.808694 0.436464 -0.799566 0.407626 -0.750358 0.382400 0.385117 -0.779083 0.370925 0.409733 -0.741080 0.341859 0.400066 -0.753492 0.383563 0.367020 -0.770562 0.400234 0.355924 -0.713441 0.339752 0.378903 -0.805063 0.420134 0.393727 -0.721825 0.345952 0.385567 -0.724689 0.340273 0.362782 0.382096 0.387765 -0.00000 0.9516 -2.5743 -1.9954 3.3933 -99.2684 -117.3969 -79.1341 -1.1884 -15.7350 -23.5908 -0.6686 -18.7971 19.4657 -1.1884 -15.7350 -23.5908 27.7424 -15.1584 -49.3781 52.4687 16.2211 59.0769 -31.1623 -40.5559 -29.5392 20.1279 -2871.3593 -2468.7635 -993.7497 -150.2173 -136.4353 110.1584 -148.5483 -68.6861 -140.7272 -885.5187 -581.1274 -456.5781 -185.6043 -118.3188 -38.2204 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 05-Nov-2024 0 Wavefunction 14H2O CONF218 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7454423 RMSD=1.164e-09 Dipole=-0.4540734,-1.2531052,-0.0763564 Quadrupole=6.2882867,-21.7385661,15.4502793,7.8569614,-13.3309494,-5.7363386 PG=C01 [X(H28O14)] 0 1.7528508081 -2.8990380865 -0.4651915055 0 1.4096736456 -0.4648001618 3.8075883792 0 2.2353977053 2.117107629 -0.3133943946 0 -4.2720721061 -0.3561236715 -1.6777324379 0 -4.7805019257 -0.217670258 -2.4861527649 0 -0.2474176611 0.6461211655 -1.0705919325 0 0.3221472657 1.4210077666 -0.8411469729 0 -3.4480747495 -0.8136225307 -1.9654078695 0 -0.4065124896 0.1907453718 -0.2137437784 0 1.3383740512 -0.0933919775 2.9200716061 0 2.0416405227 -0.5296201174 2.3724720771 0 1.4269112848 2.6652601538 -0.2779182419 0 1.1272348342 2.6430382368 0.6586036049 0 0.3863471506 2.4767821938 2.2906140052 0 -0.5597021257 2.3047138746 2.1170726025 0 0.7472125674 1.6109868792 2.5651931614 0 -2.7847664439 1.9032244783 -0.9467076836 0 -1.8997474817 1.5168236194 -1.1083726321 0 -3.4012796435 1.1802984155 -1.1898802142 0 -1.0329711701 -2.8498381859 -0.0323418616 0 -1.5520957633 -3.5528310022 0.376923872 0 -1.0908525637 -2.0758759423 0.5728361433 0 3.1559859804 -1.2398122684 1.2986543733 0 2.6462995832 -1.8709842507 0.7438826519 0 3.3879537286 -0.5153871888 0.682911913 0 -2.3190701159 1.8133847427 1.7386535473 0 -2.6091298053 1.9138534947 0.7993619418 0 -3.0876755323 2.0059262549 2.2888680274 0 -1.826652969 -1.4559041227 -2.3243422312 0 -1.2808950928 -0.669407391 -2.1607694916 0 -1.6051072474 -2.0431260441 -1.5716072379 0 -0.9048597749 -0.5481129739 1.3891717988 0 -0.1330814588 -0.4421676293 1.9875981442 0 -1.5163081976 0.182100187 1.6177755237 0 3.5133634053 0.7922082429 -0.6189460381 0 4.3812153129 1.0141791915 -0.9783392266 0 3.0517222872 0.2819134739 -1.3202557556 0 1.8465910105 -0.7203073453 -2.2174470858 0 1.7943015396 -0.7338885857 -3.1811519181 0 1.7981453344 -2.231717677 -1.1791885369 0 1.0295507074 -0.2661967121 -1.9046137283 0 0.7980221917 -2.9692440743 -0.2658939463 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:1.7529,-2.899,-.4652;1.4097,-.4648,3.8076;2.2354,2.1171,-.3134;-4.2721,-.3561,-1.6777;-4.7805,-.2177,-2.4862;-.2474,.6461,-1.0706;.3221,1.421,-.8411;-3.4481,-.8136,-1.9654;-.4065,.1907,-.2137;1.3384,-.0934,2.9201;2.0416,-.5296,2.3725;1.4269,2.6653,-.2779;1.1272,2.643,.6586;.3863,2.4768,2.2906;-.5597,2.3047,2.1171;.7472,1.611,2.5652;-2.7848,1.9032,-.9467;-1.8997,1.5168,-1.1084;-3.4013,1.1803,-1.1899;-1.033,-2.8498,-.0323;-1.5521,-3.5528,.3769;-1.0909,-2.0759,.5728;3.156,-1.2398,1.2987;2.6463,-1.871,.7439;3.388,-.5154,.6829;-2.3191,1.8134,1.7387;-2.6091,1.9139,.7994;-3.0877,2.0059,2.2889;-1.8267,-1.4559,-2.3243;-1.2809,-.6694,-2.1608;-1.6051,-2.0431,-1.5716;-.9049,-.5481,1.3892;-.1331,-.4422,1.9876;-1.5163,.1821,1.6178;3.5134,.7922,-.6189;4.3812,1.0142,-.9783;3.0517,.2819,-1.3203;1.8466,-.7203,-2.2174;1.7943,-.7339,-3.1812;1.7981,-2.2317,-1.1792;1.0296,-.2662,-1.9046;.798,-2.9692,-.2659; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF218/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 CONF218 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 1300.2988111522 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) -0.0461452792 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.929496 0.000000 5.041588 4.932602 0.000000 6.651042 7.898278 7.094044 0.000000 7.345660 8.831224 7.706810 0.964994 0.000000 4.115305 5.270364 2.983542 4.191773 4.826883 0.000000 4.566295 5.133198 2.103237 4.996491 5.606098 0.988685 0.000000 5.800796 7.552939 6.604558 0.985411 1.549741 3.629842 4.524611 0.000000 3.777941 4.460873 3.271161 4.169518 4.945951 0.983294 1.561450 3.650778 0.000000 4.416271 0.964735 4.018241 7.258508 8.165987 4.357409 4.180058 6.877262 3.598078 0.000000 3.708082 1.569440 3.775790 7.503148 8.381240 4.298470 4.133879 7.002488 3.633303 0.992343 0.000000 5.576982 5.146741 0.977435 6.600504 7.191632 2.740188 1.756671 6.222197 3.080387 4.224351 4.196394 0.000000 5.689369 4.433344 1.565058 6.603480 7.278358 2.977829 2.095418 6.306140 3.021111 3.556243 3.720113 0.983551 0.000000 6.193645 3.464291 3.213909 6.743441 7.534846 3.879521 3.305557 6.606306 3.482298 2.812182 3.432951 2.777707 1.800004 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2.505363 2.251538 3.316435 2.375280 3.691801 6.050456 6.048810 6.810123 3.662830 3.633414 2.887492 3.391301 3.511595 4.339966 4.652553 5.405045 4.094004 3.156861 3.806326 1.542173 3.169459 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:-1.7733,-2.7767,-.9216;-2.3426,1.7111,-2.8801;-1.9437,1.314,2.0203;4.5192,-.8621,.0656;5.2208,-1.1736,.6504;.5459,-.0798,1.1481;-.01,.6255,1.5618;3.7641,-1.4769,.217;.4562,.0673,.18;-2.0282,1.5001,-1.9928;-2.6006,.7624,-1.6568;-1.1348,1.8535,2.1209;-1.0797,2.4098,1.3117;-.7808,3.2971,-.2256;.1651,3.1465,-.4189;-1.2553,2.7245,-.8597;3.0505,1.2467,1.1823;2.2098,.757,1.2926;3.6586,.5798,.7985;.8142,-2.2213,-1.8947;1.1672,-2.501,-2.7481;.7711,-1.2385,-1.9224;-3.4575,-.5421,-.9761;-2.869,-1.3267,-1.0395;-3.4803,-.3384,-.0192;1.9266,2.6957,-.8359;2.4472,2.2566,-.1199;2.5453,3.2445,-1.3326;2.2439,-2.3577,.506;1.7282,-1.6792,.9718;1.8035,-2.4137,-.3677;.4899,.4527,-1.6128;-.3976,.8141,-1.8286;1.0725,1.233,-1.5075;-3.1907,-.054,1.7852;-3.9252,-.1665,2.4012;-2.6041,-.8311,1.9176;-1.2832,-2.049,1.7348;-.9938,-2.6168,2.4597;-1.5951,-2.6587,.0331;-.5413,-1.4229,1.5636;-.9049,-2.6269,-1.3456; 0.3705336 0.2813308 0.2309231 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= 1.02D-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= 490 489 489 489 490 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74544229884 -1070.74544230 1 1.067089736163e+03 -5.130799170629e+03 1.692697736783e+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. PT12353.600S Tue Nov 5 04:17:56 2024 -19.13144 -19.13115 -19.12992 -19.12787 -19.12701 -19.12243 -19.12149 -19.12025 -19.11926 -19.11440 -19.11385 -19.11372 -19.11273 -19.11241 -1.03176 -1.02534 -1.02119 -1.02001 -1.01511 -1.01424 -1.01187 -1.00551 -1.00444 -1.00176 -0.99866 -0.99223 -0.99104 -0.98861 -0.55008 -0.54745 -0.54335 -0.53777 -0.53511 -0.53380 -0.53041 -0.52888 -0.52532 -0.52477 -0.52419 -0.51904 -0.51879 -0.51596 -0.44928 -0.43509 -0.43252 -0.42064 -0.41240 -0.41179 -0.40442 -0.39643 -0.39577 -0.39188 -0.38612 -0.38130 -0.37585 -0.36536 -0.33201 -0.33028 -0.32976 -0.32751 -0.32680 -0.32538 -0.32337 -0.32101 -0.31904 -0.31829 -0.31630 -0.31495 -0.31341 -0.31153 -0.00037 0.02881 0.03460 0.04136 0.05863 0.06653 0.07000 0.08222 0.08713 0.09864 0.10623 0.10754 0.11269 0.11525 0.11864 0.12406 0.12925 0.13622 0.14197 0.14598 0.15151 0.15591 0.16073 0.16585 0.16946 0.17396 0.17538 0.18087 0.18611 0.19305 0.19569 0.19808 0.20268 0.20809 0.21018 0.21517 0.22079 0.22617 0.22921 0.23196 0.23481 0.23588 0.24027 0.24757 0.25062 0.25179 0.25619 0.25995 0.26425 0.26568 0.26836 0.27100 0.27251 0.27641 0.28186 0.28303 0.28456 0.28776 0.28954 0.29322 0.29894 0.30160 0.30275 0.31455 0.31725 0.33140 0.34208 0.34691 0.36886 0.37404 0.38812 0.40004 0.42378 0.43937 0.44805 0.45723 0.46199 0.47040 0.47249 0.48286 0.49683 0.51069 0.51238 0.52014 0.52355 0.52848 0.53845 0.54348 0.54447 0.55671 0.56014 0.57233 0.58048 0.59806 0.60048 0.60632 0.61314 0.61763 0.62520 0.63102 0.63343 0.64362 0.65515 0.66290 0.66542 0.67448 0.68226 0.68699 0.69793 0.70112 0.73056 0.75761 0.94177 0.94893 0.95630 0.96451 0.97255 0.97551 0.98432 0.98780 0.99615 1.00654 1.00944 1.01792 1.02305 1.03090 1.03402 1.04614 1.04875 1.05912 1.06030 1.06377 1.06731 1.07275 1.07770 1.08186 1.08796 1.09516 1.09595 1.09749 1.10651 1.11582 1.12057 1.12626 1.13742 1.14169 1.14785 1.15456 1.15695 1.16988 1.17639 1.18563 1.20410 1.22864 1.24073 1.25331 1.25751 1.26673 1.27390 1.27770 1.28737 1.29487 1.30478 1.31817 1.32844 1.33472 1.33707 1.34482 1.35234 1.35966 1.36495 1.36564 1.37212 1.38233 1.39140 1.40376 1.41472 1.42358 1.42513 1.44330 1.44829 1.46073 1.47118 1.47315 1.47707 1.48852 1.49204 1.50677 1.51729 1.52651 1.53984 1.54705 1.55817 1.56254 1.58134 1.59206 1.59589 1.60556 1.61999 1.62306 1.63471 1.64450 1.65047 1.65764 1.67408 1.68008 1.69905 1.70589 1.72019 1.72462 1.72710 1.74956 1.75416 1.76091 1.77887 1.78026 1.79373 1.79617 1.80648 1.83597 1.83859 1.84449 1.85752 1.86510 2.03168 2.03310 2.03811 2.04498 2.05188 2.06177 2.17499 2.19237 2.23105 2.25673 2.27063 2.27944 2.29131 2.31355 2.31845 2.32745 2.33932 2.35608 2.36118 2.37448 2.37967 2.39266 2.41573 2.42732 2.45071 2.47268 2.48240 2.52622 2.53898 2.56277 2.56807 2.57820 2.59642 2.60196 2.66325 2.67697 2.67942 2.69827 2.70184 2.72129 2.73409 2.74592 2.75080 2.75815 2.77233 2.78048 2.78453 2.79656 2.80443 2.80869 2.81430 2.83295 2.86524 2.87526 2.93618 2.94140 3.06771 3.07262 3.07554 3.07985 3.08290 3.08431 3.09110 3.09902 3.10976 3.11411 3.11609 3.11942 3.12755 3.12795 3.13639 3.13926 3.14849 3.15602 3.16010 3.16633 3.16806 3.17532 3.18130 3.18215 3.18932 3.19157 3.21672 3.23046 3.29197 3.30564 3.31088 3.31982 3.32321 3.33013 3.33663 3.33914 3.34899 3.35723 3.36455 3.36784 3.38511 3.40586 3.68814 3.69336 3.70363 3.71380 3.71636 3.72031 3.73101 3.74559 3.75120 3.75455 3.76359 3.76996 3.78120 3.84314 3.90975 3.91360 3.92037 3.92262 3.92715 3.93384 3.93657 3.93970 3.94702 3.95416 3.96433 3.96988 3.97930 4.05135 5.00582 5.00965 5.02115 5.02672 5.03375 5.03752 5.04523 5.05333 5.05774 5.06400 5.06763 5.07344 5.12240 5.24950 5.36595 5.38715 5.39714 5.41645 5.42516 5.43410 5.45399 5.46050 5.47167 5.49287 5.50424 5.52327 5.55087 5.56298 5.65284 5.65332 5.66704 5.67016 5.67381 5.67643 5.68242 5.71557 5.73797 5.74514 5.75817 5.78033 5.79676 5.82754 49.87091 49.89151 49.89977 49.90676 49.90769 49.91782 49.92652 49.93277 49.94042 49.94867 49.95554 49.95846 49.97639 49.99719 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 -0.753180 0.348786 0.382579 -0.764512 0.324480 -0.874488 0.470607 0.421392 0.434308 -0.808694 0.436464 -0.799566 0.407626 -0.750358 0.382400 0.385117 -0.779083 0.370925 0.409733 -0.741080 0.341859 0.400066 -0.753492 0.383563 0.367020 -0.770562 0.400234 0.355924 -0.713441 0.339752 0.378903 -0.805063 0.420134 0.393727 -0.721825 0.345952 0.385567 -0.724689 0.340273 0.362782 0.382096 0.387765 -0.00000 0.9516 -2.5743 -1.9954 3.3933 -99.2684 -117.3969 -79.1341 -1.1884 -15.7350 -23.5908 -0.6686 -18.7971 19.4657 -1.1884 -15.7350 -23.5908 27.7424 -15.1584 -49.3781 52.4687 16.2211 59.0769 -31.1623 -40.5559 -29.5392 20.1279 -2871.3593 -2468.7635 -993.7497 -150.2173 -136.4353 110.1584 -148.5483 -68.6861 -140.7272 -885.5187 -581.1274 -456.5781 -185.6043 -118.3188 -38.2204 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 05-Nov-2024 0 Wavefunction 14H2O CONF218water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7454423 RMSD=1.164e-09 Dipole=-0.4540734,-1.2531052,-0.0763564 Quadrupole=6.2882867,-21.7385661,15.4502793,7.8569614,-13.3309494,-5.7363386 PG=C01 [X(H28O14)] 0 1.7528508081 -2.8990380865 -0.4651915055 0 1.4096736456 -0.4648001618 3.8075883792 0 2.2353977053 2.117107629 -0.3133943946 0 -4.2720721061 -0.3561236715 -1.6777324379 0 -4.7805019257 -0.217670258 -2.4861527649 0 -0.2474176611 0.6461211655 -1.0705919325 0 0.3221472657 1.4210077666 -0.8411469729 0 -3.4480747495 -0.8136225307 -1.9654078695 0 -0.4065124896 0.1907453718 -0.2137437784 0 1.3383740512 -0.0933919775 2.9200716061 0 2.0416405227 -0.5296201174 2.3724720771 0 1.4269112848 2.6652601538 -0.2779182419 0 1.1272348342 2.6430382368 0.6586036049 0 0.3863471506 2.4767821938 2.2906140052 0 -0.5597021257 2.3047138746 2.1170726025 0 0.7472125674 1.6109868792 2.5651931614 0 -2.7847664439 1.9032244783 -0.9467076836 0 -1.8997474817 1.5168236194 -1.1083726321 0 -3.4012796435 1.1802984155 -1.1898802142 0 -1.0329711701 -2.8498381859 -0.0323418616 0 -1.5520957633 -3.5528310022 0.376923872 0 -1.0908525637 -2.0758759423 0.5728361433 0 3.1559859804 -1.2398122684 1.2986543733 0 2.6462995832 -1.8709842507 0.7438826519 0 3.3879537286 -0.5153871888 0.682911913 0 -2.3190701159 1.8133847427 1.7386535473 0 -2.6091298053 1.9138534947 0.7993619418 0 -3.0876755323 2.0059262549 2.2888680274 0 -1.826652969 -1.4559041227 -2.3243422312 0 -1.2808950928 -0.669407391 -2.1607694916 0 -1.6051072474 -2.0431260441 -1.5716072379 0 -0.9048597749 -0.5481129739 1.3891717988 0 -0.1330814588 -0.4421676293 1.9875981442 0 -1.5163081976 0.182100187 1.6177755237 0 3.5133634053 0.7922082429 -0.6189460381 0 4.3812153129 1.0141791915 -0.9783392266 0 3.0517222872 0.2819134739 -1.3202557556 0 1.8465910105 -0.7203073453 -2.2174470858 0 1.7943015396 -0.7338885857 -3.1811519181 0 1.7981453344 -2.231717677 -1.1791885369 0 1.0295507074 -0.2661967121 -1.9046137283 0 0.7980221917 -2.9692440743 -0.2658939463 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:1.7529,-2.899,-.4652;1.4097,-.4648,3.8076;2.2354,2.1171,-.3134;-4.2721,-.3561,-1.6777;-4.7805,-.2177,-2.4862;-.2474,.6461,-1.0706;.3221,1.421,-.8411;-3.4481,-.8136,-1.9654;-.4065,.1907,-.2137;1.3384,-.0934,2.9201;2.0416,-.5296,2.3725;1.4269,2.6653,-.2779;1.1272,2.643,.6586;.3863,2.4768,2.2906;-.5597,2.3047,2.1171;.7472,1.611,2.5652;-2.7848,1.9032,-.9467;-1.8997,1.5168,-1.1084;-3.4013,1.1803,-1.1899;-1.033,-2.8498,-.0323;-1.5521,-3.5528,.3769;-1.0909,-2.0759,.5728;3.156,-1.2398,1.2987;2.6463,-1.871,.7439;3.388,-.5154,.6829;-2.3191,1.8134,1.7387;-2.6091,1.9139,.7994;-3.0877,2.0059,2.2889;-1.8267,-1.4559,-2.3243;-1.2809,-.6694,-2.1608;-1.6051,-2.0431,-1.5716;-.9049,-.5481,1.3892;-.1331,-.4422,1.9876;-1.5163,.1821,1.6178;3.5134,.7922,-.6189;4.3812,1.0142,-.9783;3.0517,.2819,-1.3203;1.8466,-.7203,-2.2174;1.7943,-.7339,-3.1812;1.7981,-2.2317,-1.1792;1.0296,-.2662,-1.9046;.798,-2.9692,-.2659; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF218/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 CONF218 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 1300.2988111522 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) -0.0461452792 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.929496 0.000000 5.041588 4.932602 0.000000 6.651042 7.898278 7.094044 0.000000 7.345660 8.831224 7.706810 0.964994 0.000000 4.115305 5.270364 2.983542 4.191773 4.826883 0.000000 4.566295 5.133198 2.103237 4.996491 5.606098 0.988685 0.000000 5.800796 7.552939 6.604558 0.985411 1.549741 3.629842 4.524611 0.000000 3.777941 4.460873 3.271161 4.169518 4.945951 0.983294 1.561450 3.650778 0.000000 4.416271 0.964735 4.018241 7.258508 8.165987 4.357409 4.180058 6.877262 3.598078 0.000000 3.708082 1.569440 3.775790 7.503148 8.381240 4.298470 4.133879 7.002488 3.633303 0.992343 0.000000 5.576982 5.146741 0.977435 6.600504 7.191632 2.740188 1.756671 6.222197 3.080387 4.224351 4.196394 0.000000 5.689369 4.433344 1.565058 6.603480 7.278358 2.977829 2.095418 6.306140 3.021111 3.556243 3.720113 0.983551 0.000000 6.193645 3.464291 3.213909 6.743441 7.534846 3.879521 3.305557 6.606306 3.482298 2.812182 3.432951 2.777707 1.800004 0.000000 6.252601 3.795589 3.708767 5.938206 6.735522 3.606890 3.210866 5.893502 3.150402 3.162027 3.855601 3.132508 2.255516 0.977105 0.000000 5.525836 2.508245 3.279805 6.860405 7.708159 3.890911 3.438012 6.633665 3.327260 1.838564 2.508961 3.107534 2.201052 0.977353 1.545993 0.000000 6.624466 6.767880 5.064472 2.801987 3.294093 2.834395 3.145884 2.976405 3.020913 5.994893 6.342704 4.331998 4.292797 4.567842 3.807736 4.989361 0.000000 5.766714 6.248662 4.253441 3.075716 3.633936 1.868086 2.239957 2.926227 2.188286 5.413556 5.642584 3.615967 3.681465 4.207239 3.580501 4.528835 0.979132 0.000000 6.612959 7.129258 5.780828 1.832177 2.353060 3.201003 3.747461 2.139942 3.301619 6.401430 6.726036 5.133051 5.105286 5.304793 4.502756 5.612135 0.980736 1.540939 0.000000 2.819678 5.138092 5.952460 4.406552 5.195525 3.730521 4.553091 3.703464 3.109744 4.683804 4.540901 6.043810 5.942692 5.981929 5.604763 5.460330 5.147471 4.580052 4.815681 0.000000 3.472647 5.484293 6.853455 4.673203 5.453725 4.629113 5.453032 4.072409 3.959244 5.175919 5.102642 6.925890 6.756253 6.616344 6.190622 6.061382 5.748045 5.294182 5.317600 0.964981 0.000000 3.137156 4.394521 5.424984 4.259432 5.140414 3.289606 4.027917 3.686796 2.494915 3.916746 3.929645 5.435190 5.214923 5.085231 4.675078 4.576126 4.583841 4.048242 4.364392 0.984179 1.559655 0.000000 2.798745 3.153569 3.836026 8.050828 8.851970 4.555571 4.437269 7.378981 4.126165 2.692023 1.702711 4.552458 4.427417 4.740038 5.199982 3.941239 7.086104 6.241255 7.419398 4.680929 5.325944 4.388787 0.000000 1.821265 3.590667 4.146270 7.484844 8.265831 4.242845 4.330267 6.752753 3.806237 3.099403 2.194806 4.807130 4.763531 5.138369 5.440639 4.364382 6.826363 5.964448 7.044358 3.885578 4.537597 3.746671 0.982817 0.000000 3.110224 3.698615 3.041552 8.017107 8.766714 4.199976 3.933389 7.337154 3.962397 3.063289 2.160411 3.858160 3.884211 4.532927 5.059029 3.877881 6.826992 5.941243 7.244059 5.050329 5.807218 4.744149 0.978642 1.546419 0.000000 6.606391 4.834682 5.004630 4.493626 5.294603 3.680504 3.712864 4.679304 3.178473 4.290506 4.990711 4.338736 3.705651 2.839725 1.865471 3.182173 2.726923 2.892981 3.185637 5.151322 5.589171 4.241933 6.284254 6.262511 6.253630 0.000000 6.617393 5.555016 4.974835 3.748889 4.478042 3.268265 3.395078 3.973274 2.974392 4.910115 5.484059 4.244381 3.809455 3.393170 2.467648 3.804592 1.754913 2.073718 2.263336 5.086135 5.583943 4.274859 6.590255 6.476698 6.471459 0.988179 0.000000 7.421200 5.351369 5.926149 4.766130 5.532709 4.604574 4.665406 5.116503 4.092259 4.939177 5.722401 5.234941 4.563896 3.505787 2.551360 3.865061 3.251346 3.632030 3.589108 5.760926 6.075633 4.857281 7.106240 7.091959 7.132313 0.964657 1.567199 0.000000 4.283915 7.004047 5.771532 2.758205 3.206966 2.912797 3.885078 1.780553 3.030327 6.275166 6.154816 5.635382 5.867261 6.454550 5.955970 6.319665 3.754944 3.212637 3.273533 2.797543 3.430645 3.052771 6.164373 5.440000 6.092641 5.238192 4.661015 5.903910 0.000000 4.129147 6.549986 4.851987 3.046081 3.543612 1.996792 2.946351 2.180741 2.301156 5.745199 5.622194 4.690133 4.971946 5.700265 5.259796 5.625668 3.217765 2.504021 2.976587 3.057114 3.850658 3.080076 5.654988 5.030273 5.468857 4.737886 4.147267 5.497376 0.971177 0.000000 3.637667 6.365199 5.800011 3.157521 3.775157 3.053914 4.030894 2.250175 2.875866 5.713206 5.580791 5.747666 5.865123 6.269945 5.796805 5.999922 4.166027 3.602033 3.709773 1.829607 2.465521 2.205486 5.617092 4.844129 5.687486 5.132275 4.720937 5.787582 0.980062 1.529486 0.000000 4.003616 3.348544 4.456832 4.558605 5.490714 2.812270 3.218277 4.218014 1.834012 2.753638 3.106298 4.306055 3.853127 3.410250 2.964388 2.962108 3.872911 3.389910 3.983846 2.708330 3.236030 1.742141 4.120329 3.844102 4.350646 2.774671 3.051834 3.478111 3.932426 3.571862 3.389930 0.000000 3.950839 2.385995 4.177816 5.529312 6.454716 3.248072 3.417668 5.172370 2.306783 1.776607 2.210247 4.149970 3.587913 2.980250 2.782827 2.307374 4.598092 4.067406 4.838376 3.269073 3.779431 2.363870 3.453816 3.363526 3.755696 3.150879 3.618502 3.848838 4.742223 4.310228 4.171075 0.982334 0.000000 4.951723 3.711486 4.642087 4.329468 5.258993 3.008774 3.310757 4.190750 2.141538 3.149775 3.706091 4.292118 3.736917 3.055875 2.381151 2.839515 3.338837 3.059476 3.525968 3.485563 3.935823 2.524157 4.894283 4.722938 5.041056 1.822122 2.205228 2.499180 4.280148 3.880449 3.889946 0.979459 1.561984 0.000000 4.092474 5.059623 1.865989 7.940573 8.561222 3.790620 3.260157 7.270026 3.986399 4.247295 3.586332 2.824519 3.278920 4.591466 5.134524 4.296595 6.403766 5.483281 6.949019 5.854722 6.747592 5.553833 2.816739 3.114755 1.849424 6.373253 6.383934 7.314520 6.039715 5.243897 5.928358 5.034848 4.649120 5.538299 0.000000 4.741823 5.824306 2.502626 8.788985 9.366324 4.644160 4.081711 8.100182 4.917823 5.067860 4.368623 3.456092 3.990132 5.365094 5.971576 5.110653 7.220990 6.302385 7.787142 6.718553 7.609106 6.472875 3.430213 3.781554 2.466961 7.274243 7.268739 8.212340 6.815472 6.024292 6.747973 5.999038 5.594337 6.497149 0.965195 0.000000 3.540714 5.435871 2.246796 7.360220 7.934270 3.328559 2.996274 6.622974 3.632089 4.588768 3.913450 3.067054 3.632416 4.996004 5.380459 4.708919 6.069002 5.107539 6.516543 5.305781 6.227425 5.128732 3.030711 3.009984 2.182068 6.367711 6.261090 7.327360 5.275106 4.514759 5.211051 4.866671 4.648566 5.432209 0.982522 1.555851 0.000000 2.797509 6.046258 3.439115 6.153207 6.651557 2.750868 2.967046 5.301483 3.149813 5.200520 4.598017 3.924280 4.483440 5.716319 5.807673 5.432975 5.472401 4.502205 5.675239 4.195410 5.128842 4.272215 3.787792 3.276136 3.290877 6.278779 5.991109 7.217078 3.747699 3.128414 3.752490 4.539585 4.656057 5.179996 2.760623 3.311820 1.806029 0.000000 3.473619 7.004487 4.067773 6.261299 6.631557 3.244612 3.505202 5.382091 3.808417 6.151669 5.562881 4.485304 5.156776 6.498536 6.545657 6.294070 5.737157 4.796678 5.884160 4.731355 5.639567 4.921125 4.709438 4.174300 4.185506 6.900211 6.499634 7.826966 3.790348 3.240706 3.982552 5.311106 5.524118 5.901600 3.442244 3.821027 2.464933 0.965218 0.000000 0.978345 5.304795 4.455678 6.372907 7.003081 3.532432 3.954143 5.491080 3.414810 4.646263 3.945975 4.993045 5.252699 6.016866 6.083091 5.467287 6.176963 5.266022 6.219002 3.116497 3.923129 3.382334 2.994547 2.132533 2.990100 6.467466 6.365885 7.338684 3.879746 3.589541 3.430989 4.091117 4.118333 4.963379 3.521359 4.153124 2.812418 1.834309 2.500273 0.000000 3.086576 5.728280 3.109049 5.307237 5.839285 1.777235 2.116138 4.511375 2.264976 4.837646 4.403088 3.376014 3.878566 5.053472 5.030832 4.856203 4.491435 3.520504 4.715448 3.799290 4.761541 3.729451 3.966180 3.493387 3.509907 5.367617 5.030318 6.300745 3.122415 2.359312 3.195277 3.830202 4.065955 4.369164 2.990399 3.705537 2.175104 0.985716 1.559849 2.231648 0.000000 0.977929 4.820748 5.285762 5.876014 6.604592 3.848552 4.453278 5.056124 3.382182 4.325839 3.802542 5.669505 5.697437 6.030291 5.944458 5.384807 6.086118 5.302126 5.975499 1.849687 2.505363 2.251538 3.316435 2.375280 3.691801 6.050456 6.048810 6.810123 3.662830 3.633414 2.887492 3.391301 3.511595 4.339966 4.652553 5.405045 4.094004 3.156861 3.806326 1.542173 3.169459 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:-1.7733,-2.7767,-.9216;-2.3426,1.7111,-2.8801;-1.9437,1.314,2.0203;4.5192,-.8621,.0656;5.2208,-1.1736,.6504;.5459,-.0798,1.1481;-.01,.6255,1.5618;3.7641,-1.4769,.217;.4562,.0673,.18;-2.0282,1.5001,-1.9928;-2.6006,.7624,-1.6568;-1.1348,1.8535,2.1209;-1.0797,2.4098,1.3117;-.7808,3.2971,-.2256;.1651,3.1465,-.4189;-1.2553,2.7245,-.8597;3.0505,1.2467,1.1823;2.2098,.757,1.2926;3.6586,.5798,.7985;.8142,-2.2213,-1.8947;1.1672,-2.501,-2.7481;.7711,-1.2385,-1.9224;-3.4575,-.5421,-.9761;-2.869,-1.3267,-1.0395;-3.4803,-.3384,-.0192;1.9266,2.6957,-.8359;2.4472,2.2566,-.1199;2.5453,3.2445,-1.3326;2.2439,-2.3577,.506;1.7282,-1.6792,.9718;1.8035,-2.4137,-.3677;.4899,.4527,-1.6128;-.3976,.8141,-1.8286;1.0725,1.233,-1.5075;-3.1907,-.054,1.7852;-3.9252,-.1665,2.4012;-2.6041,-.8311,1.9176;-1.2832,-2.049,1.7348;-.9938,-2.6168,2.4597;-1.5951,-2.6587,.0331;-.5413,-1.4229,1.5636;-.9049,-2.6269,-1.3456; 0.3705336 0.2813308 0.2309231 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= 5.87D-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= 876 875 875 875 876 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.75635917434 -1070.78264504905 -0.026285874710 -1070.78275176420 -0.000106715151 -1070.78277069951 -0.000018935307 -1070.78278071694 -0.000010017434 -1070.78278080159 -0.000000084650 -1070.78278081601 -0.000000014416 -1070.78278081655 -0.000000000538 -1070.78278081660 -0.000000000051 -1070.78278082 9 1.066993456925e+03 -5.131144676929e+03 1.693102183802e+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. 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1.92885 1.94006 1.96180 1.96817 1.99753 2.01354 2.03849 2.04964 2.05910 2.09275 2.09468 2.11655 2.14136 2.16467 2.18817 2.20255 2.21184 2.21411 2.23456 2.24270 2.25321 2.27204 2.27674 2.28883 2.31035 2.31620 2.35284 2.36122 2.37535 2.40613 2.41678 2.44337 2.70838 2.72871 2.73804 2.74098 2.74597 2.75536 2.76247 2.76711 2.78073 2.78725 2.79484 2.81196 2.82538 2.83149 2.83420 2.84529 2.85953 2.88378 2.89023 2.90050 2.90674 2.94014 2.97021 2.99025 3.00462 3.02603 3.06869 3.10625 3.11472 3.12655 3.14340 3.15270 3.16743 3.18810 3.19246 3.19700 3.21091 3.23347 3.23924 3.24707 3.25417 3.25812 3.26551 3.27551 3.27919 3.29287 3.29787 3.29984 3.32346 3.32557 3.33947 3.34945 3.35809 3.36249 3.37562 3.38160 3.39048 3.39877 3.40399 3.41238 3.42342 3.43290 3.43735 3.44651 3.45042 3.45562 3.45691 3.46301 3.47286 3.47358 3.47568 3.48131 3.48683 3.49483 3.50024 3.50414 3.50652 3.51995 3.52606 3.52821 3.54198 3.54649 3.55177 3.55543 3.56326 3.57090 3.57592 3.58952 3.59041 3.60394 3.61006 3.62771 3.63453 3.64065 3.64892 3.65833 3.70292 3.78563 3.80290 3.83128 3.83701 3.83815 3.86689 3.88104 3.90259 3.92766 3.93850 3.97084 3.98065 3.98477 4.02178 4.02598 4.03063 4.03926 4.05375 4.06870 4.09260 4.09562 4.10535 4.12028 4.12987 4.13629 4.14640 4.15203 4.16920 4.17244 4.17593 4.19368 4.19994 4.21530 4.21891 4.22176 4.23091 4.24276 4.25945 4.26686 4.27674 4.28010 4.29439 4.32042 4.33029 4.33603 4.34695 4.36375 4.37387 4.38366 4.38850 4.39933 4.40857 4.42463 4.44784 4.45711 4.45914 4.50694 4.64124 4.64464 4.65118 4.65305 4.65946 4.66434 4.71169 4.73631 4.74906 4.75196 4.78410 4.79325 4.81918 4.82511 4.84710 4.85444 4.86629 4.87517 4.88817 4.89370 4.90005 4.91123 4.91490 4.91783 4.94181 4.95480 4.97207 4.99355 5.02420 5.02712 5.02885 5.03330 5.04053 5.05822 5.07410 5.08334 5.13916 5.15635 5.16398 5.17267 5.18453 5.19128 5.19373 5.19829 5.20920 5.21850 5.22099 5.22654 5.23674 5.23755 5.24572 5.25818 5.26150 5.26495 5.26761 5.27667 5.28047 5.29238 5.29878 5.30498 5.30999 5.32262 5.32930 5.33888 5.34177 5.34489 5.35671 5.35978 5.36079 5.37045 5.38243 5.38439 5.39237 5.40363 5.40974 5.41188 5.41616 5.42489 5.43094 5.43500 5.44061 5.45172 5.45634 5.46029 5.46615 5.47930 5.48449 5.48608 5.49743 5.52095 5.53323 5.53420 5.54931 5.55985 5.56483 5.57124 5.57570 5.57785 5.58095 5.58745 5.58764 5.59182 5.59855 5.59873 5.60202 5.60692 5.61169 5.62037 5.62298 5.63447 5.64657 5.65537 5.66308 5.67034 5.68565 5.68666 5.70752 5.71952 5.72297 5.74343 5.74771 5.75793 5.76164 5.76772 5.78808 5.79219 5.80613 5.81405 5.84498 5.87460 5.88680 5.89721 5.90033 5.92282 5.93049 5.95410 5.96343 6.00063 6.01923 6.04267 6.94070 6.94555 6.95450 6.96294 6.97341 6.97632 6.98044 6.99258 6.99837 7.00907 7.01504 7.02413 7.02595 7.03418 7.03952 7.04532 7.05312 7.05880 7.06843 7.08533 7.08990 7.10397 7.11458 7.12329 7.13557 7.14705 7.16430 7.18942 14.35808 14.36566 14.36689 14.37064 14.37712 14.37829 14.38554 14.38679 14.38863 14.39103 14.39248 14.39397 14.39786 14.40521 14.40744 14.40829 14.41192 14.41697 14.42109 14.42607 14.43024 14.43248 14.43765 14.44507 14.44810 14.45630 14.46658 14.47176 14.47422 14.47801 14.47864 14.48613 14.48914 14.49916 14.50449 14.51022 14.51859 14.52306 14.52757 14.54198 14.55367 14.63095 14.67362 14.67602 14.68034 14.68399 14.68618 14.69303 14.69559 14.69925 14.70007 14.70532 14.70840 14.72834 14.73171 14.80533 15.05868 15.06067 15.06285 15.06471 15.06713 15.07000 15.07293 15.07756 15.08538 15.08820 15.09190 15.09528 15.10119 15.12978 50.00920 50.01527 50.02566 50.03080 50.04023 50.04668 50.05223 50.05948 50.06413 50.07902 50.08561 50.10017 50.10459 50.15208 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 -0.833732 0.295741 0.421722 -0.810175 0.297286 -0.934205 0.504962 0.496279 0.502154 -0.816226 0.504773 -0.902277 0.449157 -0.822010 0.404115 0.421495 -0.890803 0.445784 0.441719 -0.742409 0.301701 0.445949 -0.855346 0.433854 0.412557 -0.748171 0.454289 0.301888 -0.768466 0.340366 0.407415 -0.809798 0.431476 0.386244 -0.723609 0.300554 0.427477 -0.744164 0.303142 0.404609 0.455075 0.409609 -0.00000 0.8697 -2.4608 -1.9466 3.2559 -97.7968 -115.4679 -78.5114 -0.8976 -15.2657 -22.6802 -0.5381 -18.2092 18.7473 -0.8976 -15.2657 -22.6802 26.5877 -14.5247 -47.6724 51.1155 16.6877 56.5357 -30.8715 -39.4509 -28.6554 19.6709 -2837.8976 -2434.9010 -988.7737 -141.4814 -132.9956 108.6986 -142.4017 -66.3224 -134.9517 -877.2729 -576.3477 -450.8419 -179.7736 -114.1681 -36.5868 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 05-Nov-2024 0 Single Point 14H2O CONF218 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7827808 RMSD=3.288e-09 Dipole=-0.4225293,-1.207945,-0.057168 Quadrupole=6.1994931,-20.945749,14.7462558,7.4733942,-12.9654702,-5.584681 PG=C01 [X(H28O14)] 0 1.7528508081 -2.8990380865 -0.4651915055 0 1.4096736456 -0.4648001618 3.8075883792 0 2.2353977053 2.117107629 -0.3133943946 0 -4.2720721061 -0.3561236715 -1.6777324379 0 -4.7805019257 -0.217670258 -2.4861527649 0 -0.2474176611 0.6461211655 -1.0705919325 0 0.3221472657 1.4210077666 -0.8411469729 0 -3.4480747495 -0.8136225307 -1.9654078695 0 -0.4065124896 0.1907453718 -0.2137437784 0 1.3383740512 -0.0933919775 2.9200716061 0 2.0416405227 -0.5296201174 2.3724720771 0 1.4269112848 2.6652601538 -0.2779182419 0 1.1272348342 2.6430382368 0.6586036049 0 0.3863471506 2.4767821938 2.2906140052 0 -0.5597021257 2.3047138746 2.1170726025 0 0.7472125674 1.6109868792 2.5651931614 0 -2.7847664439 1.9032244783 -0.9467076836 0 -1.8997474817 1.5168236194 -1.1083726321 0 -3.4012796435 1.1802984155 -1.1898802142 0 -1.0329711701 -2.8498381859 -0.0323418616 0 -1.5520957633 -3.5528310022 0.376923872 0 -1.0908525637 -2.0758759423 0.5728361433 0 3.1559859804 -1.2398122684 1.2986543733 0 2.6462995832 -1.8709842507 0.7438826519 0 3.3879537286 -0.5153871888 0.682911913 0 -2.3190701159 1.8133847427 1.7386535473 0 -2.6091298053 1.9138534947 0.7993619418 0 -3.0876755323 2.0059262549 2.2888680274 0 -1.826652969 -1.4559041227 -2.3243422312 0 -1.2808950928 -0.669407391 -2.1607694916 0 -1.6051072474 -2.0431260441 -1.5716072379 0 -0.9048597749 -0.5481129739 1.3891717988 0 -0.1330814588 -0.4421676293 1.9875981442 0 -1.5163081976 0.182100187 1.6177755237 0 3.5133634053 0.7922082429 -0.6189460381 0 4.3812153129 1.0141791915 -0.9783392266 0 3.0517222872 0.2819134739 -1.3202557556 0 1.8465910105 -0.7203073453 -2.2174470858 0 1.7943015396 -0.7338885857 -3.1811519181 0 1.7981453344 -2.231717677 -1.1791885369 0 1.0295507074 -0.2661967121 -1.9046137283 0 0.7980221917 -2.9692440743 -0.2658939463