Gaussian 16 GINC-GASCONES LAMSABHI Optimization 14H2OH3O CONF20 water EM64L-G16RevC.01 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 46 46 75 75 516 (5D, 7F) 6-311+G(d,p) 132 132 C1[X(H31O15)] C1[X(H31O15)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 239.99100000000004 1 1 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;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;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.2068,-.1987,-1.9584;-1.5388,1.0504,.6298;-1.3978,-2.138,2.5682;2.8018,-1.3816,.3781;3.2218,-.592,-.0555;1.0764,1.6173,2.5549;.2512,1.2744,2.1498;3.3235,-2.1475,.1165;1.5651,.8026,2.7726;-.9454,.4838,1.1681;-1.5006,-.2124,1.5831;-2.1881,-1.7073,2.1557;-2.8567,-1.6583,2.8464;2.0184,2.6054,.2896;2.4191,3.4612,.4748;.7568,-2.1614,3.131;.5356,.4569,-2.6844;.4968,-.1844,-1.8681;-.2672,.2186,-3.2787;.0958,2.6999,-1.6538;-.7895,2.5687,-1.2565;.7298,2.7248,-.9014;.0272,-2.8146,3.1724;-.0897,-2.9973,4.111;.366,1.4115,-2.2959;-2.2691,-2.3071,-.5962;-1.327,-2.1159,-.7275;-2.395,-2.1588,.3586;2.0967,-.9853,2.9501;2.8298,-1.172,3.5453;2.4405,-1.1592,2.0448;-1.523,-.1307,-4.0647;-1.4253,-1.038,-4.3741;-2.2109,-.1753,-3.3591;3.7191,.7969,-.8173;3.3708,.69,-1.7086;3.1459,1.4855,-.4118;-2.3631,1.9804,-.5932;-2.7577,1.242,-1.1111;-3.0947,2.543,-.3195;.3411,-1.0338,-.6721;1.2269,-1.2644,-.305;-2.9241,-.9899,-1.4295;-.0858,-.4551,.0085;-4.1489,-.3102,-2.1244;1.7086,2.2531,1.1686; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6521554/Gau-2850000.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6521554/" chk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF20/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 14H2OH3O CONF20 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 43 44 45 46 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 16 1 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 15.9949146 1.0078250 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 0 1 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 -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 R49 R50 R51 R52 1 1 1 1 2 2 3 3 4 4 4 4 5 6 6 6 7 9 10 10 11 12 12 14 14 14 14 16 16 17 17 17 18 19 20 20 20 21 23 26 26 26 29 29 32 32 35 35 38 38 41 41 34 39 43 45 10 38 12 23 5 8 31 42 35 7 9 46 10 29 11 44 12 13 28 15 22 37 46 23 29 18 19 25 41 32 21 22 25 38 24 27 28 43 30 31 33 34 36 37 39 40 42 44 1.7187 1.7307 0.9928 0.9631 0.9813 1.7435 0.9902 1.6892 0.9939 0.9628 1.7198 1.7207 1.6603 0.9812 0.9746 1.6509 1.7381 1.8737 0.9824 1.722 1.7422 0.9626 1.8644 0.9629 1.7587 1.737 0.9964 0.9801 1.792 1.0388 1.0269 1.0444 1.4752 1.5222 0.9792 0.9842 1.4647 1.8061 0.9633 0.9702 0.9744 1.6907 0.9626 0.9839 0.9636 0.9865 0.9629 0.9835 0.9844 0.9626 0.9862 0.9901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A63 A64 A65 A66 A67 34 34 34 39 39 43 5 5 5 8 8 31 7 7 9 6 2 2 2 7 7 11 3 3 3 11 11 13 15 15 15 22 22 37 18 18 19 21 21 22 3 3 16 27 27 28 9 9 9 16 16 30 19 19 33 5 5 36 2 2 2 21 21 39 18 18 42 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 9 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 20 20 20 23 23 23 26 26 26 29 29 29 29 29 29 32 32 32 35 35 35 38 38 38 38 38 38 41 41 41 39 43 45 43 45 45 8 31 42 31 42 42 9 46 46 29 7 11 44 11 44 44 11 13 28 13 28 28 22 37 46 37 46 46 19 25 25 22 25 25 16 24 24 28 43 43 16 30 31 30 31 31 33 34 34 36 37 37 21 39 40 39 40 40 42 44 44 103.728 106.2594 115.3388 109.1862 115.7588 106.1461 106.5212 114.133 99.1767 118.6858 116.2428 100.5806 102.808 96.31 108.5098 163.9589 117.615 107.4095 104.3206 118.2175 106.5413 100.3781 101.2565 106.1149 112.6329 117.7959 86.2628 128.8222 112.0097 112.3678 105.8981 104.2359 113.1771 109.2781 106.3957 105.4151 107.4777 106.0019 103.1092 103.8042 110.2342 108.7847 104.9429 103.1836 98.9729 108.3214 115.0661 117.3663 100.4039 112.3204 103.7816 105.5797 107.3557 102.4952 104.9406 102.9171 102.831 104.3835 91.1157 99.1175 118.1377 113.5985 125.1801 106.4581 109.9764 105.4461 105.545 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 A99 A100 A101 A102 A103 A104 A105 A106 A107 10 12 4 6 10 23 17 17 20 14 17 12 4 1 14 1 4 1 10 6 10 12 4 6 10 23 17 17 20 14 17 12 4 1 14 1 4 1 10 6 2 3 5 7 11 16 18 19 21 22 25 28 31 34 37 39 42 43 44 46 2 3 5 7 11 16 18 19 21 22 25 28 31 34 37 39 42 43 44 46 38 23 35 10 12 29 41 32 38 20 20 26 29 32 35 38 41 26 41 14 38 23 35 10 12 29 41 32 38 20 20 26 29 32 35 38 41 26 41 14 14 6 1 4 1 1 1 2 4 2 1 2 1 4 1 3 3 2 1 1 14 6 1 4 1 1 1 2 4 2 1 2 1 4 1 3 3 2 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 173.1753 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.8927 172.6291 166.8143 179.4239 177.6999 176.1309 175.675 171.2587 183.2129 177.6885 171.2427 171.1681 171.6544 175.278 173.2865 181.7794 178.2811 176.4257 174.8894 170.0515 183.5458 178.248 183.9795 165.7974 182.5841 182.8343 180.4682 187.6428 188.3866 176.1175 167.6413 181.1124 183.4831 181.6615 173.0964 170.0831 186.1597 182.8598 179.761 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 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 34 34 39 39 45 45 39 39 43 43 45 45 34 34 34 43 43 43 45 45 45 5 5 5 8 8 8 42 42 42 8 8 31 31 42 42 5 5 8 8 31 31 9 9 9 46 46 46 7 7 7 9 9 9 2 2 2 7 7 7 44 44 44 7 7 7 11 11 11 44 44 44 2 2 7 7 11 11 11 11 13 13 28 28 7 46 6 6 6 3 3 11 11 13 13 15 15 37 37 46 46 15 15 22 22 46 46 18 18 19 19 18 18 25 25 19 19 25 25 22 22 22 25 25 25 3 3 3 24 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 10 10 10 12 12 12 12 12 12 6 6 9 9 9 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 32 32 32 32 32 32 38 38 38 38 38 38 38 38 38 29 29 29 29 29 29 29 29 29 35 35 35 35 35 35 41 41 41 41 41 41 10 10 10 10 10 10 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 38 38 38 38 38 38 38 38 38 41 41 41 41 41 41 23 23 23 23 23 23 9 9 29 29 29 26 26 26 26 26 26 20 20 20 20 20 20 35 35 35 35 35 35 20 20 20 20 32 32 32 32 41 41 41 41 38 38 38 38 38 38 29 29 29 29 29 29 27 28 27 28 27 28 19 33 19 33 19 33 2 21 40 2 21 40 2 21 40 9 16 30 9 16 30 9 16 30 36 37 36 37 36 37 18 44 18 44 18 44 2 11 44 2 11 44 15 22 37 15 22 37 3 13 28 3 13 28 3 13 28 21 39 40 21 39 40 21 39 40 18 42 18 42 18 42 16 24 16 24 16 24 29 29 16 30 31 27 43 27 43 27 43 21 25 21 25 21 25 5 36 5 36 5 36 21 22 21 22 33 34 33 34 42 44 42 44 2 39 40 2 39 40 9 30 31 9 30 31 43.6 150.147 -65.8025 40.7446 166.8714 -86.5816 45.555 156.0309 -68.1196 42.3564 173.5965 -75.9275 -107.2899 -14.5619 130.0401 4.1791 96.9071 -118.4909 123.9195 -143.3525 1.2495 36.2014 153.6061 -86.8638 165.7308 -76.8645 42.6656 -67.3872 50.0176 169.5476 76.6122 -176.0785 -147.3013 -39.992 -43.5567 63.7527 20.615 -89.7128 -92.5074 157.1647 136.5291 26.2013 -166.9597 56.3992 -53.0121 -58.1138 165.2452 55.8339 139.1654 16.3031 -97.8456 -115.6783 121.4594 7.3107 175.1294 -69.9049 63.0412 -41.3488 73.6169 -153.437 68.6909 -176.3434 -43.3973 53.4955 167.0284 -77.7277 -163.9256 -50.3927 64.8513 -59.7175 53.8154 169.0593 33.324 151.1 -92.3026 25.4734 143.887 -98.337 6.3216 121.0275 -117.1555 -2.4497 95.6761 -149.618 3.9522 -97.2909 -32.606 -168.1838 78.0809 -45.8899 -146.6618 53.5012 -47.2706 175.3963 74.6244 -109.0127 143.523 130.487 23.0227 13.0217 -94.4426 141.8223 -112.1553 -96.3862 9.6362 23.9505 129.9729 -59.7191 49.9914 52.5151 162.2255 -63.9888 45.7464 -175.2713 -65.5361 148.6605 -98.1905 -98.6463 14.5027 -30.7406 -130.2047 95.9692 75.5874 -23.8768 -157.7028 20.3474 159.1043 -87.6896 -97.5498 41.2071 154.4132 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 531 A 516 A 788 531 1489.1300543917 46 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= 516 RedAO= T EigKep= 8.96D-05 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Berny optimization. local minimum Step number 27 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00123 0.00200 0.00215 0.00264 0.00298 0.00325 0.00342 0.00389 0.00400 0.00444 0.00491 0.00519 0.00596 0.00690 0.00721 0.00766 0.00851 0.00994 0.01078 0.01236 0.01450 0.01599 0.01721 0.01921 0.02099 0.02258 0.02430 0.02570 0.02654 0.02731 0.02923 0.03011 0.03156 0.03260 0.03296 0.03333 0.03624 0.03722 0.03875 0.03970 0.04029 0.04119 0.04186 0.04249 0.04349 0.04382 0.04424 0.04480 0.04657 0.04777 0.04859 0.04954 0.05057 0.05212 0.05316 0.05404 0.05478 0.05540 0.05640 0.05811 0.05912 0.05946 0.06038 0.06103 0.06171 0.06301 0.06387 0.06477 0.06545 0.06606 0.06712 0.06762 0.06850 0.07002 0.07056 0.07084 0.07216 0.07460 0.07521 0.07546 0.07662 0.07797 0.07914 0.07993 0.08044 0.08229 0.08339 0.08434 0.08563 0.08806 0.09278 0.09579 0.09676 0.09977 0.10500 0.10736 0.11314 0.11547 0.12019 0.12586 0.15921 0.34885 0.37522 0.40922 0.41331 0.42748 0.43298 0.45386 0.46337 0.46559 0.47042 0.47757 0.48019 0.48645 0.48939 0.49129 0.49329 0.49875 0.50068 0.50934 0.51351 0.52508 0.53054 0.54736 0.54786 0.54842 0.54858 0.54893 0.54910 0.54946 0.55126 0.70594 -3.24273939e-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 R49 R50 R51 R52 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 A99 A100 A101 A102 A103 A104 A105 A106 A107 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 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 3.29365 3.34421 1.87356 1.82449 1.85422 3.36783 1.86551 3.30633 1.86926 1.82388 3.30489 3.36067 3.28748 1.85694 1.85053 3.24013 3.32373 3.46300 1.85316 3.30878 3.39875 1.82297 3.49016 1.82387 3.36720 3.36051 1.87462 1.85738 3.39722 1.94791 1.92899 1.96021 2.86799 2.94222 1.85380 1.85908 2.83440 3.41531 1.82383 1.84480 1.84887 3.27267 1.82442 1.86044 1.82498 1.86577 1.82625 1.85823 1.86130 1.82353 1.85767 1.86930 1.74259 1.88343 2.03104 1.90622 2.03661 1.85753 1.86234 2.05094 1.67466 2.10512 2.10246 1.62453 1.79994 1.68593 1.92330 2.92682 2.12850 1.87006 1.83423 2.06611 1.75645 1.74430 1.75133 1.85980 1.94068 2.11734 1.48214 2.24203 2.04294 2.05910 1.85801 1.58690 1.98237 1.92859 1.87379 1.84374 1.87721 1.86134 1.77794 1.85572 1.99895 1.93865 1.83426 1.79974 1.74489 1.89538 1.88855 2.03341 1.80105 1.97167 1.90974 1.84859 1.94017 1.79806 1.84759 1.81735 1.83591 1.82318 1.53560 1.74107 2.07714 2.05567 2.14475 1.85895 1.88947 1.83159 1.86138 3.06304 3.08019 2.97873 2.95508 3.16079 3.11997 3.10840 3.06378 3.01034 3.20270 3.08226 2.99179 2.97528 3.00335 3.06129 3.01135 3.26017 3.08881 3.00160 3.01091 2.97535 3.25198 3.09278 3.18713 2.86415 3.16100 3.20337 3.12405 3.31402 3.29186 3.09274 2.95945 3.17166 3.26655 3.16692 3.01456 2.95926 3.26225 3.17665 3.15104 0.75723 2.62073 -1.08077 0.78273 2.95544 -1.46425 0.89367 2.91337 -1.07038 0.94932 3.09179 -1.17170 -1.90999 -0.34489 2.21052 0.03990 1.60500 -2.12278 2.14497 -2.57311 -0.01771 0.49873 2.45824 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-0.00003 -0.00011 -0.00038 0.00000 0.00002 -0.00039 0.00040 0.00037 -0.00000 -0.00009 -0.00005 -0.00002 -0.00009 -0.00008 -0.00005 -0.00039 -0.00001 0.00011 -0.00007 -0.00044 -0.00041 -0.00020 0.00023 0.00034 -0.00003 0.00008 0.00007 0.00024 -0.00004 -0.00010 -0.00049 0.00011 0.00006 -0.00035 -0.00003 0.00038 -0.00010 -0.00002 0.00002 0.00003 -0.00007 -0.00006 0.00022 0.00046 -0.00022 0.00010 0.00020 0.00016 -0.00013 -0.00007 0.00004 -0.00008 -0.00002 -0.00041 -0.00025 0.00011 0.00002 -0.00026 0.00018 0.00040 -0.00034 -0.00008 -0.00006 0.00007 0.00017 -0.00001 0.00026 0.00035 0.00042 -0.00003 -0.00012 0.00046 0.00004 0.00019 -0.00033 -0.00001 -0.00007 0.00027 -0.00037 -0.00001 0.00008 0.00004 0.00007 0.00039 0.00042 0.00012 0.00016 0.00029 0.00038 0.00011 0.00021 0.00015 0.00024 -0.00062 -0.00069 -0.00040 -0.00068 -0.00075 -0.00046 -0.00035 -0.00042 -0.00013 -0.00003 -0.00051 0.00005 0.00041 -0.00007 0.00049 0.00022 -0.00027 0.00029 -0.00031 -0.00031 -0.00026 -0.00026 0.00047 0.00047 -0.00022 -0.00033 0.00032 0.00021 0.00016 0.00006 -0.00003 0.00052 0.00012 -0.00039 0.00016 -0.00024 -0.00003 0.00013 0.00038 -0.00005 0.00011 0.00037 0.00028 0.00026 0.00038 -0.00030 -0.00033 -0.00021 0.00036 0.00034 0.00046 0.00045 0.00084 0.00055 -0.00017 0.00022 -0.00006 -0.00008 0.00030 0.00002 -0.00021 -0.00027 -0.00034 -0.00039 -0.00017 -0.00023 0.00010 -0.00021 -0.00042 -0.00073 0.00001 -0.00030 -0.00019 -0.00007 0.00002 0.00008 -0.00007 0.00024 0.00034 -0.00006 0.00005 0.00068 0.00078 -0.00030 -0.00019 0.00004 0.00014 -0.00026 -0.00016 0.00050 0.00029 -0.00020 -0.00041 0.00015 -0.00006 -0.00011 -0.00013 -0.00015 -0.00018 -0.00002 -0.00000 0.00014 0.00016 0.00077 0.00063 0.00066 0.00052 0.00007 0.00044 0.00002 -0.00007 0.00030 -0.00012 0.00028 -0.00002 0.00019 0.00071 0.00041 0.00062 3.29349 3.34393 1.87353 1.82448 1.85421 3.36781 1.86553 3.30597 1.86936 1.82388 3.30478 3.35953 3.28667 1.85689 1.85051 3.24062 3.32399 3.46287 1.85313 3.30840 3.39911 1.82296 3.49031 1.82386 3.36659 3.36078 1.87454 1.85735 3.39739 1.94803 1.92900 1.96030 2.86753 2.94205 1.85382 1.85911 2.83409 3.41489 1.82383 1.84468 1.84884 3.27284 1.82441 1.86042 1.82497 1.86576 1.82623 1.85816 1.86130 1.82353 1.85775 1.86932 1.74205 1.88347 2.03112 1.90657 2.03672 1.85750 1.86227 2.05131 1.67416 2.10507 2.10190 1.62525 1.80005 1.68587 1.92298 2.92677 2.12844 1.87005 1.83408 2.06577 1.75700 1.74444 1.75105 1.85977 1.94056 2.11791 1.48211 2.24193 2.04257 2.05910 1.85803 1.58651 1.98277 1.92896 1.87379 1.84365 1.87716 1.86133 1.77786 1.85564 1.99890 1.93826 1.83425 1.79985 1.74482 1.89494 1.88814 2.03322 1.80128 1.97201 1.90972 1.84867 1.94024 1.79830 1.84755 1.81725 1.83542 1.82329 1.53566 1.74072 2.07711 2.05605 2.14466 1.85893 1.88950 1.83162 1.86131 3.06298 3.08041 2.97919 2.95486 3.16089 3.12017 3.10856 3.06365 3.01027 3.20274 3.08218 2.99177 2.97487 3.00310 3.06140 3.01138 3.25991 3.08900 3.00200 3.01057 2.97527 3.25192 3.09285 3.18730 2.86414 3.16126 3.20372 3.12448 3.31399 3.29174 3.09321 2.95949 3.17186 3.26622 3.16691 3.01450 2.95953 3.26189 3.17665 3.15112 0.75727 2.62080 -1.08038 0.78315 2.95556 -1.46409 0.89396 2.91376 -1.07027 0.94952 3.09194 -1.17145 -1.91061 -0.34558 2.21011 0.03922 1.60425 -2.12324 2.14462 -2.57353 -0.01784 0.49870 2.45773 -1.65950 2.87649 -1.44766 0.71829 -1.18623 0.77280 2.93875 1.49291 -2.90201 -2.28532 -0.39706 -0.65372 1.23454 0.38137 -1.52434 -1.56176 2.81571 2.43695 0.53123 -2.77606 1.03866 -0.80427 -0.83963 2.97510 1.13216 2.42335 0.15170 -1.56055 -2.01744 1.99409 0.28185 3.04205 -1.21689 1.11088 -0.60829 1.41596 -2.53945 1.17676 -3.08218 -0.75441 0.81451 2.86514 -1.39730 -2.89738 -0.84676 1.17399 -1.08304 0.96759 2.98833 0.54675 2.58056 -1.68685 0.34696 2.46575 -1.78363 -0.00046 2.08397 -2.22870 -0.14427 1.51712 -2.68164 0.08646 -1.69732 -0.68454 -2.92794 1.33798 -0.80717 -2.59129 0.90495 -0.87916 3.09381 1.30970 -1.87764 2.52986 2.29726 0.42158 0.34938 -1.52630 2.30602 -2.09084 -1.85791 0.02841 0.15122 2.03754 -1.04379 0.89047 0.93315 2.86741 -1.28972 0.67726 3.04023 -1.27598 2.57700 -1.73104 -1.72383 0.25131 -0.55381 -2.28816 1.62154 1.34711 -0.38724 -2.76073 0.45843 2.74253 -1.48787 -1.68241 0.60169 2.65448 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000009 0.001581 0.000438 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.578922e-07 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 R49 R50 R51 R52 1 1 1 1 2 2 3 3 4 4 4 4 5 6 6 6 7 9 10 10 11 12 12 14 14 14 14 16 16 17 17 17 18 19 20 20 20 21 23 26 26 26 29 29 32 32 35 35 38 38 41 41 34 39 43 45 10 38 12 23 5 8 31 42 35 7 9 46 10 29 11 44 12 13 28 15 22 37 46 23 29 18 19 25 41 32 21 22 25 38 24 27 28 43 30 31 33 34 36 37 39 40 42 44 1.7429 1.7697 0.9914 0.9655 0.9812 1.7822 0.9872 1.7496 0.9892 0.9652 1.7489 1.7784 1.7397 0.9827 0.9793 1.7146 1.7588 1.8325 0.9806 1.7509 1.7985 0.9647 1.8469 0.9651 1.7818 1.7783 0.992 0.9829 1.7977 1.0308 1.0208 1.0373 1.5177 1.557 0.981 0.9838 1.4999 1.8073 0.9651 0.9762 0.9784 1.7318 0.9654 0.9845 0.9657 0.9873 0.9664 0.9833 0.985 0.965 0.983 0.9892 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A63 A64 A65 A66 A67 34 34 34 39 39 43 5 5 5 8 8 31 7 7 9 6 2 2 2 7 7 11 3 3 3 11 11 13 15 15 15 22 22 37 18 18 19 21 21 22 3 3 16 27 27 28 9 9 9 16 16 30 19 19 33 5 5 36 2 2 2 21 21 39 18 18 42 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 9 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 20 20 20 23 23 23 26 26 26 29 29 29 29 29 29 32 32 32 35 35 35 38 38 38 38 38 38 41 41 41 39 43 45 43 45 45 8 31 42 31 42 42 9 46 46 29 7 11 44 11 44 44 11 13 28 13 28 28 22 37 46 37 46 46 19 25 25 22 25 25 16 24 24 28 43 43 16 30 31 30 31 31 33 34 34 36 37 37 21 39 40 39 40 40 42 44 44 99.8431 107.9124 116.3703 109.2186 116.689 106.4286 106.7041 117.5102 95.9507 120.6144 120.4619 93.0786 103.129 96.5968 110.1969 167.6945 121.9539 107.1464 105.0936 118.3792 100.6369 99.9412 100.3437 106.5588 111.1927 121.3148 84.9203 128.4591 117.0521 117.9778 106.4561 90.9224 113.5814 110.4999 107.3605 105.6383 107.556 106.6471 101.8687 106.325 114.5313 111.0763 105.0956 103.1173 99.9751 108.5971 108.2059 116.506 103.1925 112.9685 109.4202 105.9163 111.1634 103.0211 105.8591 104.1264 105.1901 104.4606 87.9835 99.756 119.0112 117.7815 122.8853 106.5099 108.2588 104.9426 106.6494 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A99 A100 A101 A102 A103 A104 A105 A106 10 12 4 6 10 23 17 17 20 14 17 12 4 1 14 1 4 1 10 6 10 12 4 6 10 23 17 17 20 14 17 12 4 1 14 1 4 1 10 2 3 5 7 11 16 18 19 21 22 25 28 31 34 37 39 42 43 44 46 2 3 5 7 11 16 18 19 21 22 25 28 31 34 37 39 42 43 44 38 23 35 10 12 29 41 32 38 20 20 26 29 32 35 38 41 26 41 14 38 23 35 10 12 29 41 32 38 20 20 26 29 32 35 38 41 26 41 14 6 1 4 1 1 1 2 4 2 1 2 1 4 1 3 3 2 1 1 14 6 1 4 1 1 1 2 4 2 1 2 1 4 1 3 3 2 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 175.4995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.4818 170.6684 169.3135 181.0999 178.7613 178.0983 175.5417 172.4799 183.5013 176.6005 171.4172 170.4709 172.079 175.3992 172.5378 186.794 176.9759 171.9793 172.5126 170.4749 186.3248 177.2033 182.6092 164.104 181.1118 183.5399 178.9951 189.8794 188.6098 177.2012 169.5639 181.723 187.1596 181.4512 172.7217 169.5531 186.9133 182.0087 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 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 34 34 39 39 45 45 39 39 43 43 45 45 34 34 34 43 43 43 45 45 45 5 5 5 8 8 8 42 42 42 8 8 31 31 42 42 5 5 8 8 31 31 9 9 9 46 46 46 7 7 7 9 9 9 2 2 2 7 7 7 44 44 44 7 7 7 11 11 11 44 44 44 2 2 7 7 11 11 11 11 13 13 28 28 7 46 6 6 6 3 3 11 11 13 13 15 15 37 37 46 46 15 15 22 22 46 46 18 18 19 19 18 18 25 25 19 19 25 25 22 22 22 25 25 25 3 3 3 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 10 10 10 12 12 12 12 12 12 6 6 9 9 9 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 26 26 26 26 26 26 32 32 32 32 32 32 38 38 38 38 38 38 38 38 38 29 29 29 29 29 29 29 29 29 35 35 35 35 35 35 41 41 41 41 41 41 10 10 10 10 10 10 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 38 38 38 38 38 38 38 38 38 41 41 41 41 41 41 23 23 23 23 23 23 9 9 29 29 29 26 26 26 26 26 26 20 20 20 20 20 20 35 35 35 35 35 35 20 20 20 20 32 32 32 32 41 41 41 41 38 38 38 38 38 38 29 29 29 29 29 27 28 27 28 27 28 19 33 19 33 19 33 2 21 40 2 21 40 2 21 40 9 16 30 9 16 30 9 16 30 36 37 36 37 36 37 18 44 18 44 18 44 2 11 44 2 11 44 15 22 37 15 22 37 3 13 28 3 13 28 3 13 28 21 39 40 21 39 40 21 39 40 18 42 18 42 18 42 16 24 16 24 16 24 29 29 16 30 31 27 43 27 43 27 43 21 25 21 25 21 25 5 36 5 36 5 36 21 22 21 22 33 34 33 34 42 44 42 44 2 39 40 2 39 40 9 30 31 9 30 43.3861 150.1568 -61.9238 44.8469 169.334 -83.8953 51.2038 166.9241 -61.3285 54.3918 177.1465 -67.1332 -109.4344 -19.7605 126.6532 2.286 91.9599 -121.6264 122.8977 -147.4283 -1.0146 28.5751 140.8469 -95.085 164.7874 -82.9408 41.1272 -67.9784 44.2934 168.3614 85.5553 -166.2548 -130.9248 -22.7348 -37.4827 70.7073 21.864 -87.3196 -89.5004 161.316 139.6176 30.434 -159.0553 59.4814 -46.0884 -48.0852 170.4515 64.8818 138.8497 8.6842 -89.4348 -115.5879 114.2466 16.1276 174.2803 -69.7376 63.6271 -34.8348 81.1473 -145.488 67.4025 -176.6154 -43.2507 46.6423 164.1125 -80.0909 -165.9984 -48.5282 67.2684 -62.049 55.4211 171.2177 31.3387 147.8703 -96.6299 19.9018 141.2869 -102.1815 -0.0322 119.4147 -127.6711 -8.2242 86.9236 -153.6295 4.9645 -97.2455 -39.2227 -167.763 76.6645 -46.2612 -148.4894 51.8531 -50.3751 177.2237 74.9955 -107.5641 144.9617 131.6208 24.1466 20.0327 -87.4415 132.097 -119.8128 -106.4387 1.6515 8.6557 116.7458 -59.7982 51.0279 53.4744 164.3004 -73.8939 38.8041 174.1847 -73.1173 147.6074 -99.2172 -98.8061 14.3692 -31.7352 -131.1274 92.9061 77.1875 -22.2047 -158.1713 26.2503 157.1365 -85.2595 -96.4354 34.4508 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0508428149 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 0 0 0 0 239.99100000000004 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4.712852 4.565832 4.919154 5.305977 7.430372 8.230615 7.449488 4.829055 4.685208 4.137010 5.357512 4.635430 6.023801 7.217275 7.978661 4.929402 3.193892 3.691084 3.605976 8.135302 9.095961 7.932367 3.308162 3.673745 2.337690 7.802112 7.166062 7.607073 3.334821 2.366161 3.601573 4.833643 5.812678 1.567338 4.696308 0.000000 6.505064 3.602353 5.656082 4.029657 3.585091 1.714602 2.071856 4.947985 2.249040 3.296948 4.178304 5.781957 6.432317 0.992006 1.567812 4.934669 4.481401 4.182066 5.344552 3.302409 3.543289 2.360786 5.707085 6.252322 3.857986 6.368565 5.676363 6.159771 3.768454 4.346024 3.696643 6.695260 7.376851 6.612507 3.232418 3.671492 2.319922 4.589016 5.272654 5.165255 4.120386 3.971058 6.380715 3.544417 7.378579 0.000000 H31O15(1+) 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 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;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;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.3818,1.7414,.1129;.6253,.6908,1.7626;-1.6486,3.2951,.2743;-2.1847,-1.1601,-2.1318;-1.7996,-2.0285,-1.8561;-2.4238,-.7197,2.0028;-1.6599,-.1111,1.8952;-2.4128,-1.2419,-3.0661;-2.9889,-.5059,1.2321;-.2709,.8444,1.3939;-.3821,1.814,1.2986;-.7642,3.4594,.6808;-.8718,4.2075,1.2802;-.9625,-2.9379,1.5119;-1.2131,-3.65,2.1132;-3.3597,1.8789,-.4483;1.8203,-1.6029,-1.1689;1.0934,-.8758,-1.2432;2.7226,-1.1471,-1.311;1.7092,-2.3014,1.2658;1.9083,-1.446,1.7028;.7633,-2.4987,1.4504;-3.1254,2.8291,-.5401;-3.8836,3.3102,-.1862;1.7873,-1.9318,-.1857;1.223,2.7689,-1.1794;.8093,1.9189,-1.4232;.5956,3.1424,-.5281;-3.7477,.129,-.3104;-4.6857,-.0601,-.4387;-3.2731,-.3681,-1.0153;4.0804,-.3931,-1.4204;4.2558,-.1212,-2.3304;3.9134,.4399,-.9174;-.9361,-3.3933,-1.2095;-.0142,-3.2213,-1.4431;-.9675,-3.2791,-.2334;2.3085,.2571,2.1563;2.7827,.8095,1.4928;2.6646,.4995,3.0198;.0293,.2064,-1.2471;-.7944,-.1731,-1.6263;2.6191,2.1912,-.333;-.1549,.3863,-.292;4.0313,2.4299,.3037;-1.5596,-2.1729,1.718; 0.3105976 0.2607828 0.1985846 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= 530 530 530 530 530 MxSgAt= 46 MxSgA2= 46. 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= 516 RedAO= T EigKep= 9.49D-05 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 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= 530 530 530 530 530 MxSgAt= 46 MxSgA2= 46. 1 -1.77139841e-01 1.78902833e+00 2.13079394e-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 43 44 45 46 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 8 1 1 1 1 1 0.000759170 0.000718418 -0.000313585 -0.000327929 0.000606588 -0.000571183 0.000172692 -0.000224533 0.000157367 -0.000584889 -0.000430432 0.000897274 0.000442528 -0.000271763 -0.000127480 0.000688335 0.002540778 0.002363574 -0.002354586 -0.001408024 -0.001406097 0.001413018 -0.002190219 -0.000254961 0.001260419 -0.002978633 0.001268407 0.000914364 0.000789512 0.000617764 -0.000538612 -0.000445702 -0.000066819 -0.000980121 -0.000478587 -0.001705251 -0.001984309 0.000168560 0.001272283 -0.000061430 -0.000395815 -0.001311972 0.001088091 0.002466200 0.000379620 0.002763751 0.002034461 -0.000251031 -0.000155254 0.000132478 -0.001272412 0.000047285 0.000950338 -0.001061117 0.002495798 0.001167083 0.001705522 0.000088094 0.002310506 -0.000376320 -0.001866176 -0.000234574 0.000799849 0.001309823 0.000424611 0.001123974 -0.000706964 -0.001836780 -0.000804863 -0.000404380 -0.000851062 0.002008643 0.000509021 -0.002500938 -0.001080761 -0.001919376 -0.001762252 -0.001935168 0.004490714 0.001158596 -0.000329943 -0.000111057 0.000445290 0.003645495 -0.002521564 0.001341506 0.000427824 0.001934158 -0.000411057 0.002178312 0.000628915 -0.000435529 -0.002063560 -0.000435525 0.000944686 -0.001985123 0.000108362 -0.002459595 -0.001970152 -0.001364031 0.000217994 0.001524979 0.002683636 -0.000056206 0.000460714 -0.000617465 -0.000240736 -0.003351132 -0.001747708 0.001962842 0.000844813 0.001859257 0.001232344 -0.000159798 -0.000991973 -0.001274950 -0.001146779 -0.001615719 0.001710690 0.000582599 -0.001295559 -0.002322197 0.000818268 -0.000016884 0.000005762 0.000148621 -0.000203620 -0.000367896 0.000264260 -0.000533070 -0.000144078 0.000673786 -0.002557005 -0.000001815 -0.000595132 0.000237775 0.000394128 -0.000023313 0.004490714 0.001388433 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1147.67487233073 -1147.67487338154 -0.000001050815 -1147.67487336879 0.000000012756 -1147.67487340282 -0.000000034029 -1147.67487340290 -0.000000000081 -1147.67487340294 -0.000000000040 -1147.67487340 6 1.143726834635e+03 -5.657631726644e+03 1.883939927488e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324046064 LenY= 11323763572 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) PT38467.300S Tue Nov 5 13:11:57 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 43 44 45 46 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 O H H H H H -0.737761 0.453017 0.448364 -0.810090 0.454682 -0.718445 0.357614 0.343639 0.361088 -0.876297 0.448530 -0.803377 0.345158 -0.787919 0.340160 0.415684 -0.719738 0.459253 0.534814 -0.744360 0.391470 0.406837 -0.738288 0.323043 0.487392 -0.687898 0.322377 0.383561 -0.741798 0.341067 0.421439 -0.732702 0.322297 0.428307 -0.678093 0.298477 0.398505 -0.749069 0.386860 0.361594 -0.834779 0.475177 0.417895 0.435731 0.347415 0.449167 1.00000 -19.17036 -19.13633 -19.13494 -19.13425 -19.13424 -19.13250 -19.13121 -19.13054 -19.13030 -19.12804 -19.12639 -19.12618 -19.12215 -19.11979 -19.11332 -1.07593 -1.03434 -1.03226 -1.02760 -1.02620 -1.02388 -1.02113 -1.01674 -1.01599 -1.01097 -1.00856 -1.00472 -1.00346 -0.99936 -0.99359 -0.57127 -0.56532 -0.55302 -0.55098 -0.54666 -0.54359 -0.54259 -0.54113 -0.54087 -0.54028 -0.53796 -0.53361 -0.53195 -0.53130 -0.52315 -0.52252 -0.44950 -0.44273 -0.43875 -0.43676 -0.42884 -0.42137 -0.41040 -0.40779 -0.40327 -0.39612 -0.39393 -0.38655 -0.38456 -0.38135 -0.36674 -0.34050 -0.33708 -0.33611 -0.33507 -0.33245 -0.33177 -0.33004 -0.32952 -0.32870 -0.32673 -0.32543 -0.32310 -0.32047 -0.31683 -0.00395 0.02102 0.02719 0.03918 0.05393 0.05723 0.06426 0.07264 0.07827 0.08718 0.09145 0.10069 0.10743 0.11240 0.11560 0.11883 0.12193 0.12372 0.13182 0.13659 0.14178 0.14620 0.14914 0.15376 0.15675 0.16188 0.16631 0.16925 0.17412 0.17748 0.17895 0.18958 0.19051 0.19405 0.19875 0.20233 0.20381 0.20711 0.21628 0.21715 0.21978 0.22108 0.23037 0.23209 0.23734 0.24158 0.24467 0.24729 0.25134 0.25421 0.25615 0.26134 0.26350 0.26886 0.27168 0.27406 0.28023 0.28275 0.28481 0.28642 0.29205 0.29380 0.29554 0.29767 0.30074 0.30699 0.30764 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1.41509 1.42522 1.43711 1.44225 1.45303 1.45605 1.46503 1.47956 1.49047 1.49377 1.51054 1.51484 1.53218 1.54189 1.55030 1.55934 1.56191 1.57478 1.59029 1.59179 1.59591 1.60110 1.60557 1.61551 1.62412 1.63097 1.63561 1.65344 1.65404 1.66915 1.67373 1.68526 1.69712 1.70863 1.71178 1.71844 1.72578 1.74766 1.75293 1.75718 1.76754 1.77211 1.78287 1.79138 1.80846 1.83479 1.84653 1.85845 1.87304 1.88895 1.90529 2.01101 2.02765 2.04023 2.04241 2.04341 2.04946 2.05286 2.05758 2.09106 2.18828 2.21598 2.22855 2.24715 2.25646 2.27983 2.28347 2.30645 2.31225 2.31931 2.32805 2.33941 2.34973 2.36193 2.36526 2.37980 2.39380 2.40198 2.42408 2.44805 2.46202 2.47796 2.51906 2.54482 2.55376 2.57715 2.59082 2.59429 2.60402 2.61663 2.63878 2.66167 2.67980 2.68836 2.69630 2.71083 2.71699 2.73308 2.73409 2.74011 2.75461 2.77109 2.77411 2.79472 2.80341 2.82414 2.83074 2.83644 2.86625 2.88330 2.88793 2.90487 2.93972 2.97001 3.07364 3.07596 3.08572 3.08654 3.09566 3.09935 3.10464 3.11347 3.11566 3.11965 3.12183 3.13036 3.13513 3.13882 3.14195 3.14320 3.14863 3.15320 3.15707 3.16048 3.16559 3.17062 3.17646 3.18253 3.18956 3.19587 3.20753 3.21990 3.28031 3.28598 3.29465 3.29751 3.30305 3.30799 3.31539 3.31744 3.32036 3.32220 3.32392 3.33615 3.35507 3.35836 3.37390 3.37991 3.51171 3.67961 3.69055 3.69743 3.70536 3.71067 3.71294 3.71814 3.72402 3.73620 3.74349 3.74372 3.75500 3.78432 3.79833 3.86789 3.90295 3.90506 3.91353 3.91744 3.92521 3.92738 3.93030 3.93541 3.94513 3.94739 3.95282 3.95670 3.96647 3.98185 4.00965 4.97749 4.98104 5.00146 5.01633 5.02132 5.02398 5.03266 5.03613 5.04876 5.05358 5.06429 5.07088 5.10042 5.14795 5.22655 5.38743 5.40261 5.40962 5.41089 5.43368 5.43511 5.45627 5.46552 5.47868 5.48066 5.48636 5.49014 5.49881 5.55770 5.64557 5.65995 5.66188 5.66377 5.66726 5.67128 5.67495 5.67631 5.68173 5.69853 5.72066 5.72901 5.75022 5.75858 5.77143 5.77397 49.86341 49.88094 49.88646 49.89977 49.90177 49.91840 49.92126 49.92580 49.93284 49.93921 49.94617 49.95268 49.96455 49.96543 49.99687 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 43 44 45 46 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 O H H H H H -0.731545 0.438864 0.428813 -0.787676 0.426149 -0.737687 0.363243 0.350141 0.375481 -0.847609 0.432559 -0.785790 0.349779 -0.778897 0.347177 0.418730 -0.715849 0.468409 0.557615 -0.742335 0.391162 0.404810 -0.742211 0.323461 0.477898 -0.708804 0.330064 0.386587 -0.739197 0.338018 0.418933 -0.746109 0.332233 0.427379 -0.677453 0.306988 0.393198 -0.742355 0.382485 0.359925 -0.814328 0.456541 0.407193 0.433334 0.346895 0.423781 1.00000 1.38931009e-02 1.61559570e+00 1.33382996e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0353 4.1064 0.3390 4.1206 -48.4790 -83.9060 -81.0768 8.8245 9.1554 15.9563 22.6749 -12.7520 -9.9229 8.8245 9.1554 15.9563 -77.9187 90.1467 -23.3542 -38.3530 107.8530 -40.4547 44.1839 -18.9672 95.5654 7.9926 -2204.4465 -2305.9577 -975.1343 167.3574 90.6948 -96.1752 81.6593 151.5814 88.6461 -760.3832 -567.8254 -590.4987 105.0996 -99.3498 72.5166 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1147.6748734 4.717E-9 2.005E-5 14.6824264,-17.5609198,2.8784934,-9.7767808,8.43667,-3.3883237 C01 [X(H31O15)] -1.2213935 -0.849888 0.6434453 0.000035801 0.000014029 0.000006882 0.000001475 0.000010173 -0.000034095 0.000030195 -0.000010236 0.000035319 -0.000023936 -0.000010213 0.000086314 -0.000012496 0.000059021 -0.000044568 -0.000013852 -0.000008500 0.000021374 -0.000029321 -0.000000839 0.000001455 0.000002152 -0.000017413 -0.000003595 0.000008733 -0.000000617 0.000003125 0.000024606 -0.000013288 -0.000011300 0.000007694 -0.000006180 0.000015529 -0.000024892 0.000030633 -0.000041266 -0.000015371 -0.000016223 0.000014046 -0.000020772 -0.000032167 0.000005132 0.000004267 0.000019497 -0.000013072 -0.000002133 0.000016390 -0.000001116 0.000005250 -0.000014768 -0.000034286 0.000002640 -0.000044041 0.000024154 0.000005650 0.000017927 -0.000012177 0.000004739 0.000007005 -0.000031219 -0.000020982 -0.000013049 0.000011828 0.000026994 0.000007549 0.000028491 -0.000008998 0.000000551 -0.000016641 -0.000018343 0.000006407 0.000018223 0.000001788 0.000005136 0.000017057 0.000052077 -0.000004100 0.000002401 -0.000008627 0.000001035 0.000002861 -0.000016381 0.000006338 0.000014994 0.000002856 0.000011536 0.000005650 -0.000000952 0.000017355 0.000023814 0.000006431 -0.000017445 -0.000025214 0.000040950 0.000005017 0.000009971 -0.000004858 -0.000020678 -0.000012906 -0.000028737 -0.000007091 0.000018453 0.000023526 -0.000018138 -0.000005949 -0.000009990 -0.000006517 -0.000001598 0.000000642 -0.000007335 0.000017918 0.000016273 0.000014153 -0.000013555 -0.000004959 -0.000028389 -0.000016134 -0.000004336 0.000012038 -0.000004289 -0.000018226 0.000011803 -0.000030411 0.000029984 0.000003677 -0.000010736 -0.000010522 -0.000004901 -0.000011671 -0.000026942 0.000010682 0.000021430 -0.000018020 -0.000008382 -0.000010153 0.000008920 0.000022556 -0.000020472 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;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;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.2157,-.2764,-2.0088;-1.5498,1.086,.5974;-1.5296,-2.0706,2.6477;2.9366,-1.4176,.2915;3.2306,-.6114,-.2006;1.1045,1.5027,2.6286;.2752,1.2101,2.1902;3.4986,-2.144,-.0052;1.5808,.6619,2.7872;-1.0021,.529,1.1911;-1.597,-.1418,1.5884;-2.314,-1.6746,2.1977;-3.0294,-1.671,2.8448;2.0609,2.7235,.4169;2.4748,3.565,.6452;.751,-2.1363,3.1475;.5878,.3928,-2.6015;.5095,-.2403,-1.7918;-.1968,.1913,-3.2227;.1799,2.6856,-1.5991;-.7225,2.5599,-1.2353;.7868,2.7586,-.8282;-.0281,-2.7241,3.2639;-.0831,-2.8834,4.2142;.4499,1.3488,-2.2233;-2.207,-2.3232,-.5324;-1.2636,-2.0924,-.6303;-2.3781,-2.1606,.4171;2.1736,-1.0694,2.8836;2.8952,-1.2441,3.5008;2.5419,-1.2312,1.985;-1.4682,-.0708,-4.0823;-1.3999,-.9074,-4.5598;-2.1722,-.2045,-3.4031;3.4603,.8734,-1.0775;2.9048,.7724,-1.8618;3.0061,1.5618,-.542;-2.3547,1.9849,-.7142;-2.7565,1.234,-1.2091;-3.0767,2.5863,-.4949;.3403,-1.0958,-.5497;1.2336,-1.3309,-.2136;-2.9259,-1.0426,-1.4504;-.0656,-.4932,.1216;-4.1563,-.4061,-2.1834;1.7694,2.3128,1.2715; Gaussian 16 GINC-GASCONES LAMSABHI Optimization 14H2OH3O CONF20 water EM64L-G16RevC.01 132 C1[X(H31O15)] 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 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;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;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.2157,-.2764,-2.0088;-1.5498,1.086,.5974;-1.5296,-2.0706,2.6477;2.9366,-1.4176,.2915;3.2306,-.6114,-.2006;1.1045,1.5027,2.6286;.2752,1.2101,2.1902;3.4986,-2.144,-.0052;1.5808,.6619,2.7872;-1.0021,.529,1.1911;-1.597,-.1418,1.5884;-2.314,-1.6746,2.1977;-3.0294,-1.671,2.8448;2.0609,2.7235,.4169;2.4748,3.565,.6452;.751,-2.1363,3.1475;.5878,.3928,-2.6015;.5095,-.2403,-1.7918;-.1968,.1913,-3.2227;.1799,2.6856,-1.5991;-.7225,2.5599,-1.2353;.7868,2.7586,-.8282;-.0281,-2.7241,3.2639;-.0831,-2.8834,4.2142;.4499,1.3488,-2.2233;-2.207,-2.3232,-.5324;-1.2636,-2.0924,-.6303;-2.3781,-2.1606,.4171;2.1736,-1.0694,2.8836;2.8952,-1.2441,3.5008;2.5419,-1.2312,1.985;-1.4682,-.0708,-4.0823;-1.3999,-.9074,-4.5598;-2.1722,-.2045,-3.4031;3.4603,.8734,-1.0775;2.9048,.7724,-1.8618;3.0061,1.5618,-.542;-2.3547,1.9849,-.7142;-2.7565,1.234,-1.2091;-3.0767,2.5863,-.4949;.3403,-1.0958,-.5497;1.2336,-1.3309,-.2136;-2.9259,-1.0426,-1.4504;-.0656,-.4932,.1216;-4.1563,-.4061,-2.1834;1.7694,2.3128,1.2715; Optimization 14H2OH3O CONF20 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 43 44 45 46 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 16 1 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 15.9949146 1.0078250 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 0 1 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 5.6000000 1.0000000 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/14H2OH3O/water/CONF20/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 R49 R50 R51 R52 1 1 1 1 2 2 3 3 4 4 4 4 5 6 6 6 7 9 10 10 11 12 12 14 14 14 14 16 16 17 17 17 18 19 20 20 20 21 23 26 26 26 29 29 32 32 35 35 38 38 41 41 34 39 43 45 10 38 12 23 5 8 31 42 35 7 9 46 10 29 11 44 12 13 28 15 22 37 46 23 29 18 19 25 41 32 21 22 25 38 24 27 28 43 30 31 33 34 36 37 39 40 42 44 1.7429 1.7697 0.9914 0.9655 0.9812 1.7822 0.9872 1.7496 0.9892 0.9652 1.7489 1.7784 1.7397 0.9827 0.9793 1.7146 1.7588 1.8325 0.9806 1.7509 1.7985 0.9647 1.8469 0.9651 1.7818 1.7783 0.992 0.9829 1.7977 1.0308 1.0208 1.0373 1.5177 1.557 0.981 0.9838 1.4999 1.8073 0.9651 0.9762 0.9784 1.7318 0.9654 0.9845 0.9657 0.9873 0.9664 0.9833 0.985 0.965 0.983 0.9892 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A63 A64 A65 A66 A67 34 34 34 39 39 43 5 5 5 8 8 31 7 7 9 6 2 2 2 7 7 11 3 3 3 11 11 13 15 15 15 22 22 37 18 18 19 21 21 22 3 3 16 27 27 28 9 9 9 16 16 30 19 19 33 5 5 36 2 2 2 21 21 39 18 18 42 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 9 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 20 20 20 23 23 23 26 26 26 29 29 29 29 29 29 32 32 32 35 35 35 38 38 38 38 38 38 41 41 41 39 43 45 43 45 45 8 31 42 31 42 42 9 46 46 29 7 11 44 11 44 44 11 13 28 13 28 28 22 37 46 37 46 46 19 25 25 22 25 25 16 24 24 28 43 43 16 30 31 30 31 31 33 34 34 36 37 37 21 39 40 39 40 40 42 44 44 99.8431 107.9124 116.3703 109.2186 116.689 106.4286 106.7041 117.5102 95.9507 120.6144 120.4619 93.0786 103.129 96.5968 110.1969 167.6945 121.9539 107.1464 105.0936 118.3792 100.6369 99.9412 100.3437 106.5588 111.1927 121.3148 84.9203 128.4591 117.0521 117.9778 106.4561 90.9224 113.5814 110.4999 107.3605 105.6383 107.556 106.6471 101.8687 106.325 114.5313 111.0763 105.0956 103.1173 99.9751 108.5971 108.2059 116.506 103.1925 112.9685 109.4202 105.9163 111.1634 103.0211 105.8591 104.1264 105.1901 104.4606 87.9835 99.756 119.0112 117.7815 122.8853 106.5099 108.2588 104.9426 106.6494 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 A99 A100 A101 A102 A103 A104 A105 A106 A107 10 12 4 6 10 23 17 17 20 14 17 12 4 1 14 1 4 1 10 6 10 12 4 6 10 23 17 17 20 14 17 12 4 1 14 1 4 1 10 6 2 3 5 7 11 16 18 19 21 22 25 28 31 34 37 39 42 43 44 46 2 3 5 7 11 16 18 19 21 22 25 28 31 34 37 39 42 43 44 46 38 23 35 10 12 29 41 32 38 20 20 26 29 32 35 38 41 26 41 14 38 23 35 10 12 29 41 32 38 20 20 26 29 32 35 38 41 26 41 14 14 6 1 4 1 1 1 2 4 2 1 2 1 4 1 3 3 2 1 1 14 6 1 4 1 1 1 2 4 2 1 2 1 4 1 3 3 2 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 175.4995 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.4818 170.6684 169.3135 181.0999 178.7613 178.0983 175.5417 172.4799 183.5013 176.6005 171.4172 170.4709 172.079 175.3992 172.5378 186.794 176.9759 171.9793 172.5126 170.4749 186.3248 177.2033 182.6092 164.104 181.1118 183.5399 178.9951 189.8794 188.6098 177.2012 169.5639 181.723 187.1596 181.4512 172.7217 169.5531 186.9133 182.0087 180.5412 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 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 34 34 39 39 45 45 39 39 43 43 45 45 34 34 34 43 43 43 45 45 45 5 5 5 8 8 8 42 42 42 8 8 31 31 42 42 5 5 8 8 31 31 9 9 9 46 46 46 7 7 7 9 9 9 2 2 2 7 7 7 44 44 44 7 7 7 11 11 11 44 44 44 2 2 7 7 11 11 11 11 13 13 28 28 7 46 6 6 6 3 3 11 11 13 13 15 15 37 37 46 46 15 15 22 22 46 46 18 18 19 19 18 18 25 25 19 19 25 25 22 22 22 25 25 25 3 3 3 24 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 10 10 10 12 12 12 12 12 12 6 6 9 9 9 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 32 32 32 32 32 32 38 38 38 38 38 38 38 38 38 29 29 29 29 29 29 29 29 29 35 35 35 35 35 35 41 41 41 41 41 41 10 10 10 10 10 10 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 38 38 38 38 38 38 38 38 38 41 41 41 41 41 41 23 23 23 23 23 23 9 9 29 29 29 26 26 26 26 26 26 20 20 20 20 20 20 35 35 35 35 35 35 20 20 20 20 32 32 32 32 41 41 41 41 38 38 38 38 38 38 29 29 29 29 29 29 27 28 27 28 27 28 19 33 19 33 19 33 2 21 40 2 21 40 2 21 40 9 16 30 9 16 30 9 16 30 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-8.2242 86.9236 -153.6295 4.9645 -97.2455 -39.2227 -167.763 76.6645 -46.2612 -148.4894 51.8531 -50.3751 177.2237 74.9955 -107.5641 144.9617 131.6208 24.1466 20.0327 -87.4415 132.097 -119.8128 -106.4387 1.6515 8.6557 116.7458 -59.7982 51.0279 53.4744 164.3004 -73.8939 38.8041 174.1847 -73.1173 147.6074 -99.2172 -98.8061 14.3692 -31.7352 -131.1274 92.9061 77.1875 -22.2047 -158.1713 26.2503 157.1365 -85.2595 -96.4354 34.4508 152.0548 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00019 0.00030 0.00071 0.00081 0.00093 0.00109 0.00113 0.00136 0.00157 0.00161 0.00163 0.00186 0.00197 0.00219 0.00223 0.00259 0.00261 0.00319 0.00329 0.00340 0.00381 0.00415 0.00434 0.00445 0.00492 0.00498 0.00556 0.00570 0.00591 0.00620 0.00652 0.00661 0.00710 0.00717 0.00723 0.00757 0.00771 0.00807 0.00836 0.00871 0.00915 0.00918 0.00957 0.00970 0.01019 0.01025 0.01089 0.01111 0.01126 0.01150 0.01186 0.01205 0.01252 0.01269 0.01318 0.01356 0.01377 0.01398 0.01432 0.01443 0.01471 0.01512 0.01537 0.01550 0.01596 0.01603 0.01643 0.01720 0.01750 0.01782 0.01824 0.01916 0.01935 0.02008 0.02077 0.02170 0.02265 0.02469 0.02648 0.02782 0.02846 0.03330 0.03414 0.03569 0.03879 0.03940 0.04096 0.04275 0.04344 0.04592 0.04643 0.05116 0.05294 0.05331 0.05508 0.05659 0.05792 0.05989 0.06266 0.06912 0.08309 0.27597 0.29403 0.33947 0.35123 0.36991 0.37818 0.40479 0.41216 0.41565 0.41956 0.42868 0.43125 0.43878 0.44121 0.44548 0.44920 0.45052 0.45310 0.46195 0.46306 0.46561 0.47233 0.52149 0.52507 0.52593 0.52647 0.52678 0.52696 0.52709 0.52791 0.52852 Angle between quadratic step and forces= 70.68 degrees. 1 2 3 0.00390402 0.00001025 0.00000000 0.00000707 0.00000227 0.00000227 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 R49 R50 R51 R52 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 A99 A100 A101 A102 A103 A104 A105 A106 A107 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 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 3.29365 3.34421 1.87356 1.82449 1.85422 3.36783 1.86551 3.30633 1.86926 1.82388 3.30489 3.36067 3.28748 1.85694 1.85053 3.24013 3.32373 3.46300 1.85316 3.30878 3.39875 1.82297 3.49016 1.82387 3.36720 3.36051 1.87462 1.85738 3.39722 1.94791 1.92899 1.96021 2.86799 2.94222 1.85380 1.85908 2.83440 3.41531 1.82383 1.84480 1.84887 3.27267 1.82442 1.86044 1.82498 1.86577 1.82625 1.85823 1.86130 1.82353 1.85767 1.86930 1.74259 1.88343 2.03104 1.90622 2.03661 1.85753 1.86234 2.05094 1.67466 2.10512 2.10246 1.62453 1.79994 1.68593 1.92330 2.92682 2.12850 1.87006 1.83423 2.06611 1.75645 1.74430 1.75133 1.85980 1.94068 2.11734 1.48214 2.24203 2.04294 2.05910 1.85801 1.58690 1.98237 1.92859 1.87379 1.84374 1.87721 1.86134 1.77794 1.85572 1.99895 1.93865 1.83426 1.79974 1.74489 1.89538 1.88855 2.03341 1.80105 1.97167 1.90974 1.84859 1.94017 1.79806 1.84759 1.81735 1.83591 1.82318 1.53560 1.74107 2.07714 2.05567 2.14475 1.85895 1.88947 1.83159 1.86138 3.06304 3.08019 2.97873 2.95508 3.16079 3.11997 3.10840 3.06378 3.01034 3.20270 3.08226 2.99179 2.97528 3.00335 3.06129 3.01135 3.26017 3.08881 3.00160 3.01091 2.97535 3.25198 3.09278 3.18713 2.86415 3.16100 3.20337 3.12405 3.31402 3.29186 3.09274 2.95945 3.17166 3.26655 3.16692 3.01456 2.95926 3.26225 3.17665 3.15104 0.75723 2.62073 -1.08077 0.78273 2.95544 -1.46425 0.89367 2.91337 -1.07038 0.94932 3.09179 -1.17170 -1.90999 -0.34489 2.21052 0.03990 1.60500 -2.12278 2.14497 -2.57311 -0.01771 0.49873 2.45824 -1.65955 2.87608 -1.44759 0.71781 -1.18645 0.77307 2.93846 1.49322 -2.90169 -2.28507 -0.39680 -0.65420 1.23407 0.38160 -1.52401 -1.56208 2.81550 2.43679 0.53117 -2.77604 1.03815 -0.80439 -0.83924 2.97494 1.13240 2.42338 0.15157 -1.56093 -2.01739 1.99398 0.28148 3.04176 -1.21715 1.11050 -0.60798 1.41629 -2.53924 1.17640 -3.08252 -0.75487 0.81406 2.86430 -1.39785 -2.89722 -0.84698 1.17406 -1.08296 0.96728 2.98831 0.54696 2.58082 -1.68651 0.34735 2.46592 -1.78340 -0.00056 2.08418 -2.22828 -0.14354 1.51710 -2.68134 0.08665 -1.69725 -0.68456 -2.92802 1.33805 -0.80741 -2.59163 0.90501 -0.87921 3.09314 1.30892 -1.87735 2.53006 2.29722 0.42144 0.34964 -1.52614 2.30553 -2.09113 -1.85770 0.02882 0.15107 2.03760 -1.04368 0.89060 0.93330 2.86758 -1.28969 0.67726 3.04010 -1.27614 2.57624 -1.73167 -1.72449 0.25079 -0.55388 -2.28860 1.62152 1.34718 -0.38755 -2.76061 0.45815 2.74255 -1.48806 -1.68312 0.60128 2.65386 -0.00002 -0.00001 0.00001 0.00002 0.00002 -0.00000 0.00003 -0.00002 0.00005 0.00002 -0.00001 -0.00000 -0.00002 0.00002 0.00000 0.00002 -0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00001 -0.00000 0.00003 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 0.00002 0.00001 0.00002 0.00002 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 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1.18090 -3.07609 -0.75222 0.81901 2.87193 -1.39210 -2.90005 -0.84713 1.17203 -1.08420 0.96872 2.98788 0.54648 2.58098 -1.68812 0.34638 2.46616 -1.78252 -0.00209 2.08153 -2.23451 -0.15089 1.51533 -2.68424 0.08738 -1.69462 -0.68909 -2.93284 1.33192 -0.80801 -2.59192 0.90386 -0.88005 3.09542 1.31151 -1.87878 2.52858 2.29661 0.42078 0.34646 -1.52937 2.30789 -2.08899 -1.85819 0.02812 0.15110 2.03741 -1.04592 0.88835 0.93032 2.86459 -1.29318 0.67470 3.03743 -1.27788 2.58113 -1.72719 -1.72068 0.25419 -0.55357 -2.28517 1.61975 1.34823 -0.38337 -2.76163 0.46233 2.74600 -1.48331 -1.67721 0.60646 2.66033 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000009 0.017504 0.003903 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.025771e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 531 A 516 A 516 788 531 75 75 1482.3241536377 46 46 46 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) -0.0504448246 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.379892 0.000000 5.267398 3.764058 0.000000 6.666620 5.146778 5.091677 0.000000 6.703478 5.135232 5.735997 0.989172 0.000000 6.582913 3.368210 4.439285 4.164893 4.122332 0.000000 5.659280 2.425487 3.772188 4.194367 4.215219 0.982652 0.000000 7.251462 6.023485 5.685586 0.965156 1.568059 5.095714 5.143897 0.000000 6.847566 3.843988 4.142569 3.520092 3.642796 0.979260 1.536784 4.398665 0.000000 3.973440 0.981209 3.026148 4.484604 4.599264 2.729888 1.758840 5.369548 3.039220 0.000000 3.946959 1.578542 2.201559 4.884988 5.169812 3.329341 2.386379 5.702047 3.490245 0.980649 0.000000 4.523637 3.281120 0.987183 5.591801 6.133898 4.686876 3.876227 6.233694 4.579992 2.754977 1.798540 0.000000 5.053487 3.852417 1.564591 6.494384 7.041678 5.216189 4.432798 7.138696 5.167241 3.418276 2.443123 0.964675 0.000000 6.536539 3.968845 6.391553 4.234522 3.587646 2.701217 2.936642 5.092908 3.177908 3.846783 4.791978 6.454033 7.149715 0.000000 7.360863 4.727148 7.197616 5.016397 4.327673 3.172500 3.573682 5.836391 3.716920 4.648106 5.586606 7.266128 7.908941 0.965150 0.000000 6.766234 4.709592 2.335655 3.667489 4.436627 3.692792 3.513033 4.181961 2.940851 3.742285 3.452838 3.241814 3.820955 5.726288 6.460536 0.000000 3.907101 3.909357 6.173016 4.142893 3.709102 5.371454 4.870929 4.652845 5.486071 4.114661 4.755494 5.977223 6.856107 4.088185 4.915770 6.282883 0.000000 3.731692 3.421773 5.217055 3.408320 3.173973 4.788727 4.244401 3.968700 4.788466 3.431454 3.984137 5.093727 6.005809 4.008697 4.927658 5.296274 1.030791 0.000000 3.287206 4.150186 6.430701 4.975498 4.639446 6.135945 5.528052 5.427858 6.284903 4.499330 5.021755 6.111034 6.950280 4.975518 5.786148 6.848028 1.020779 1.653010 0.000000 4.524538 3.221069 6.601444 5.292409 4.704576 4.486316 4.067502 6.072834 5.029658 3.719334 4.616466 6.296549 7.002010 2.757503 3.328170 6.790248 2.535417 2.950744 2.999922 0.000000 3.854730 2.493161 6.096782 5.616018 5.172469 4.402858 3.814616 6.438689 5.008825 3.176554 4.004683 5.678873 6.314288 3.240968 3.843094 6.590510 2.877392 3.109416 3.136209 0.980989 0.000000 5.159922 3.207801 6.385049 4.828585 4.209835 3.691569 3.430806 5.662688 4.254172 3.499895 4.464869 6.198739 6.904806 1.781846 2.381339 6.306186 2.963254 3.162049 3.645736 0.983782 1.575789 0.000000 6.629758 4.893123 1.749634 4.396819 5.204384 4.421797 4.089345 4.843676 3.779036 3.978388 3.454991 2.731906 3.208173 6.492017 7.257788 0.982885 6.670667 5.658534 7.113636 7.277155 6.974651 6.889816 0.000000 7.438850 5.566786 2.281927 5.162840 5.969327 4.812759 4.580609 5.583739 4.168252 4.650620 4.086987 3.241074 3.467899 7.103111 7.801484 1.546490 7.591971 6.588628 8.048243 8.054674 7.728911 7.616774 0.965129 0.000000 4.015476 3.467649 6.271975 4.490009 3.958020 4.898231 4.419108 5.139439 5.182277 3.799852 4.576148 6.027082 6.849174 3.384641 4.152096 6.409566 1.037298 1.647717 1.660349 1.499899 1.953786 2.011728 6.850306 7.722537 0.000000 2.717802 3.651155 3.261300 5.287322 5.710378 5.966206 5.104705 5.732733 5.854821 3.543620 3.102996 2.808187 3.536591 6.677284 7.614305 4.725145 4.412351 3.647505 4.195376 5.650080 5.151930 5.905498 4.395529 5.230291 4.837578 0.000000 3.001483 3.419233 3.288857 4.352712 4.751365 5.399287 4.607486 4.803266 5.230296 3.202697 2.972973 3.045592 3.920741 5.944886 6.899880 4.281616 3.672783 2.814818 3.615746 5.084422 4.722527 5.270178 4.134032 5.048629 4.161187 0.976227 0.000000 3.183813 3.355400 2.388275 5.367822 5.851404 5.517136 4.641673 5.891840 5.408993 3.118669 2.461223 1.846915 2.560847 6.599949 7.509015 4.152976 4.942471 4.111573 4.851497 5.838983 5.268226 5.980417 3.734231 4.495350 5.223509 0.978382 1.530938 0.000000 7.321835 4.872020 3.843426 2.724403 3.292264 2.797097 3.046486 3.354863 1.832538 3.937589 4.093367 4.579871 5.237857 4.525884 5.155483 1.797732 5.894002 5.031519 6.670421 6.178140 6.206813 5.509477 2.780354 3.186507 5.907547 5.694853 5.020752 5.290793 0.000000 8.284618 5.798015 4.581448 3.214265 3.769981 3.392920 3.821650 3.669554 2.422693 4.864888 5.005194 5.386898 5.976083 5.093923 5.608763 2.349143 6.726171 5.891574 7.538252 6.987391 7.070222 6.261524 3.285178 3.473673 6.742939 6.592725 5.922876 6.177115 0.965443 0.000000 7.071880 4.902720 4.209599 1.748871 2.373847 3.155019 3.337624 2.389406 2.269566 4.035854 4.298176 4.880685 5.654382 4.281336 4.980244 2.319056 5.243251 4.401884 6.053369 5.810818 5.949646 5.187720 3.235643 3.819637 5.361163 5.484706 4.697078 5.246726 0.984501 1.556479 0.000000 2.719353 4.821196 7.021080 6.351812 6.118720 7.357290 6.635007 6.752031 7.551368 5.327792 5.672577 6.536498 7.278911 6.364381 7.149486 7.839718 2.575785 3.030883 1.556957 4.059583 3.947321 4.866087 7.942312 8.869121 3.024937 4.268550 4.005604 5.043710 7.923586 8.827134 7.364693 0.000000 3.194128 5.531051 7.301899 6.526836 6.366446 7.984520 7.269887 6.802086 8.082425 5.940880 6.198806 6.862072 7.620139 7.065978 7.880817 8.095613 3.078330 3.428165 2.107714 4.916432 4.851053 5.669666 8.148144 9.089648 3.737831 4.344588 4.106530 5.224576 8.258309 9.139657 7.646959 0.965737 0.000000 1.742926 4.249303 6.364554 6.420388 6.293850 7.073350 6.267006 6.889542 7.290821 4.797272 5.024927 5.792277 6.474705 6.409777 7.224462 7.428855 2.935487 3.128793 2.022778 4.140018 3.800347 4.915833 7.442761 8.340558 3.268098 3.568026 3.475382 4.296767 7.691353 8.626872 7.232444 0.987324 1.558392 0.000000 6.837964 5.286933 6.887902 2.719724 1.739658 4.436249 4.575561 3.202508 4.302663 5.017782 5.806362 7.110652 7.998424 2.759399 3.344127 5.852304 3.287065 3.233813 4.294317 3.783784 4.512676 3.280731 6.630151 7.393997 3.255910 6.529460 5.595575 6.747242 4.595663 5.075779 3.827727 5.848945 6.238483 6.188341 0.000000 6.211462 5.098079 6.934215 3.071470 2.186551 4.892672 4.850318 3.507897 4.835190 4.964295 5.745160 7.050122 7.958562 3.116361 3.777364 6.180118 2.461685 2.601542 3.436506 3.339859 4.092026 3.082043 6.863065 7.694905 2.547414 6.122219 5.205707 6.457966 5.142596 5.729242 4.352516 4.976419 5.350805 5.395045 0.966411 0.000000 6.651414 4.720297 6.628807 3.094536 2.211293 3.697530 3.878948 3.776723 3.731572 4.487338 5.350656 6.803200 7.638658 1.778307 2.388358 5.689823 3.384757 3.323055 4.395788 3.219920 3.921613 2.537592 6.485398 7.205855 3.066956 6.501558 5.620578 6.615548 4.398949 4.922295 3.794964 5.934523 6.453872 6.174232 0.983331 1.541265 0.000000 2.744211 1.782180 5.331996 6.370672 6.180615 4.834549 3.994001 7.197980 5.431272 2.753085 3.224749 4.676844 5.146617 4.617651 5.260157 6.445363 3.841182 3.783695 3.763707 2.774539 1.807306 3.237387 6.588851 7.290429 3.247739 4.314419 4.221552 4.297105 6.540533 7.466827 6.450188 4.044129 4.905608 3.472232 5.931358 5.518114 5.380217 0.000000 1.769677 2.177432 5.224949 6.457014 6.345675 5.450397 4.554810 7.210103 5.925351 3.055437 3.326113 4.501317 4.994748 5.298098 6.019854 6.530019 3.718945 3.630407 3.419589 3.298730 2.428152 3.876120 6.566415 7.315208 3.364957 3.662390 3.691658 3.782914 6.808910 7.763024 6.659675 3.408385 4.201544 2.687772 6.228578 5.717473 5.810316 0.984956 0.000000 3.241413 2.403214 5.827213 7.266980 7.077725 5.330356 4.509834 8.114799 6.013996 3.373317 3.737964 5.097794 5.411194 5.219694 5.751269 7.086744 4.762134 4.746891 4.633644 3.440111 2.468071 3.881687 7.184924 7.813834 4.117772 4.986103 5.019579 4.883951 7.234946 8.142521 7.231274 4.745164 5.616154 4.130892 6.782725 6.398239 6.168649 0.964973 1.562535 0.000000 3.930018 3.106194 3.830178 2.748092 2.951382 4.175827 3.581652 3.371983 3.970344 2.733543 3.038866 3.863741 4.817526 4.299083 5.263748 3.862781 2.546960 1.517676 3.014902 3.927572 3.868227 3.890100 4.163052 5.105883 2.964602 2.827647 1.889953 3.075367 3.892235 4.791259 3.360079 4.098785 4.375393 3.904970 3.727029 3.433507 3.764250 4.096357 3.930925 5.023595 0.000000 4.912338 3.774510 4.045951 1.778391 2.122707 4.015476 3.626791 2.415479 3.618978 3.229710 3.560034 4.303270 5.257680 4.185773 5.123316 3.489820 3.015038 2.050506 3.663017 4.377511 4.473092 4.159495 3.952994 4.873354 3.440059 3.595045 2.643724 3.759053 3.247250 4.070019 2.560332 4.884091 5.099388 4.800163 3.250147 3.151803 3.408452 4.911326 4.846699 5.831205 0.983037 0.000000 0.991444 3.258509 4.449780 6.127266 6.296888 6.273797 5.345570 6.676507 6.416641 3.626052 3.436796 3.752647 4.342128 6.522206 7.402011 5.988018 3.966339 3.544387 3.480208 4.854695 4.228414 5.349811 5.783501 6.599838 4.208667 1.731822 2.130243 2.244361 6.692464 7.644575 6.460168 3.161699 3.466354 2.254705 6.677854 6.120582 6.541959 3.167630 2.295607 3.755669 3.388495 4.349071 0.000000 3.809079 2.218843 3.318538 3.145817 3.313996 3.411358 2.701142 3.929924 3.339206 1.750930 2.149484 3.280435 4.193744 3.867362 4.816305 3.538743 2.937242 2.013961 3.416143 3.622976 3.405012 3.493247 3.853871 4.739497 3.026122 2.891811 2.134926 2.866216 3.602000 4.555053 3.288678 4.451798 4.885430 4.116437 3.966996 3.789371 3.754810 3.475566 3.463356 4.350923 0.989189 1.581795 3.309775 0.000000 0.965477 4.093055 5.745465 7.580087 7.651204 7.380731 6.432625 8.146347 7.665709 4.712852 4.565832 4.919154 5.305977 7.430372 8.230615 7.449488 4.829055 4.685208 4.137010 5.357512 4.635430 6.023801 7.217275 7.978661 4.929402 3.193892 3.691084 3.605976 8.135302 9.095961 7.932367 3.308162 3.673745 2.337690 7.802112 7.166062 7.607073 3.334821 2.366161 3.601573 4.833643 5.812678 1.567338 4.696308 0.000000 6.505064 3.602353 5.656082 4.029657 3.585091 1.714602 2.071856 4.947985 2.249040 3.296948 4.178304 5.781957 6.432317 0.992006 1.567812 4.934669 4.481401 4.182066 5.344552 3.302409 3.543289 2.360786 5.707085 6.252322 3.857986 6.368565 5.676363 6.159771 3.768454 4.346024 3.696643 6.695260 7.376851 6.612507 3.232418 3.671492 2.319922 4.589016 5.272654 5.165255 4.120386 3.971058 6.380715 3.544417 7.378579 0.000000 H31O15(1+) 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 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;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;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.3818,1.7414,.1129;.6253,.6908,1.7626;-1.6486,3.2951,.2743;-2.1847,-1.1601,-2.1318;-1.7996,-2.0285,-1.8561;-2.4238,-.7197,2.0028;-1.6599,-.1111,1.8952;-2.4128,-1.2419,-3.0661;-2.9889,-.5059,1.2321;-.2709,.8444,1.3939;-.3821,1.814,1.2986;-.7642,3.4594,.6808;-.8718,4.2075,1.2802;-.9625,-2.9379,1.5119;-1.2131,-3.65,2.1132;-3.3597,1.8789,-.4483;1.8203,-1.6029,-1.1689;1.0934,-.8758,-1.2432;2.7226,-1.1471,-1.311;1.7092,-2.3014,1.2658;1.9083,-1.446,1.7028;.7633,-2.4987,1.4504;-3.1254,2.8291,-.5401;-3.8836,3.3102,-.1862;1.7873,-1.9318,-.1857;1.223,2.7689,-1.1794;.8093,1.9189,-1.4232;.5956,3.1424,-.5281;-3.7477,.129,-.3104;-4.6857,-.0601,-.4387;-3.2731,-.3681,-1.0153;4.0804,-.3931,-1.4204;4.2558,-.1212,-2.3304;3.9134,.4399,-.9174;-.9361,-3.3933,-1.2095;-.0142,-3.2213,-1.4431;-.9675,-3.2791,-.2334;2.3085,.2571,2.1563;2.7827,.8095,1.4928;2.6646,.4995,3.0198;.0293,.2064,-1.2471;-.7944,-.1731,-1.6263;2.6191,2.1912,-.333;-.1549,.3863,-.292;4.0313,2.4299,.3037;-1.5596,-2.1729,1.718; 0.3105976 0.2607828 0.1985846 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= 516 RedAO= T EigKep= 9.49D-05 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 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= 530 530 530 530 530 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.67487340298 -1147.67487340 1 1.143726845672e+03 -5.657631750562e+03 1.883939940368e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324046064 LenY= 11323763572 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= 46. Will process 47 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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. 14052 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=8971287269. 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= 133386 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 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 3.31D-14 1.00D-09 XBig12= 6.38D+01 1.24D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 3.31D-14 1.00D-09 XBig12= 1.69D+00 1.27D-01. 138 vectors produced by pass 2 Test12= 3.31D-14 1.00D-09 XBig12= 1.67D-02 1.08D-02. 138 vectors produced by pass 3 Test12= 3.31D-14 1.00D-09 XBig12= 4.56D-05 4.41D-04. 138 vectors produced by pass 4 Test12= 3.31D-14 1.00D-09 XBig12= 7.80D-08 1.40D-05. 77 vectors produced by pass 5 Test12= 3.31D-14 1.00D-09 XBig12= 8.33D-11 5.61D-07. 5 vectors produced by pass 6 Test12= 3.31D-14 1.00D-09 XBig12= 5.91D-14 2.05D-08. 1 vectors produced by pass 7 Test12= 3.31D-14 1.00D-09 XBig12= 6.70D-17 1.11D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 773 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 169.566 -0.659 166.888 0.940 -0.077 163.003 157.216 0.159 154.619 0.840 0.876 152.103 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT19660.400S Tue Nov 5 13:55:33 2024 -19.17036 -19.13633 -19.13494 -19.13425 -19.13424 -19.13250 -19.13121 -19.13054 -19.13030 -19.12804 -19.12639 -19.12618 -19.12215 -19.11979 -19.11332 -1.07593 -1.03434 -1.03226 -1.02760 -1.02620 -1.02388 -1.02113 -1.01674 -1.01599 -1.01097 -1.00856 -1.00472 -1.00346 -0.99936 -0.99360 -0.57127 -0.56532 -0.55302 -0.55098 -0.54666 -0.54359 -0.54259 -0.54113 -0.54087 -0.54028 -0.53796 -0.53361 -0.53195 -0.53130 -0.52315 -0.52252 -0.44950 -0.44273 -0.43875 -0.43676 -0.42884 -0.42137 -0.41040 -0.40779 -0.40327 -0.39612 -0.39393 -0.38655 -0.38456 -0.38135 -0.36674 -0.34050 -0.33708 -0.33611 -0.33507 -0.33245 -0.33177 -0.33004 -0.32952 -0.32870 -0.32673 -0.32543 -0.32310 -0.32047 -0.31684 -0.00395 0.02102 0.02719 0.03918 0.05393 0.05723 0.06426 0.07264 0.07827 0.08718 0.09145 0.10069 0.10743 0.11240 0.11560 0.11883 0.12193 0.12372 0.13182 0.13659 0.14178 0.14620 0.14914 0.15376 0.15675 0.16188 0.16631 0.16925 0.17412 0.17748 0.17895 0.18958 0.19051 0.19405 0.19875 0.20233 0.20381 0.20711 0.21628 0.21715 0.21978 0.22108 0.23037 0.23209 0.23734 0.24158 0.24467 0.24729 0.25134 0.25421 0.25615 0.26134 0.26350 0.26886 0.27168 0.27406 0.28023 0.28275 0.28481 0.28642 0.29205 0.29380 0.29554 0.29767 0.30074 0.30699 0.30764 0.31053 0.31479 0.32108 0.32901 0.33608 0.34457 0.34775 0.35762 0.37094 0.37440 0.40485 0.41184 0.42990 0.43504 0.44170 0.45140 0.45700 0.46192 0.47025 0.47766 0.48989 0.49703 0.50904 0.51083 0.52061 0.52884 0.53593 0.53941 0.54783 0.55127 0.55593 0.57364 0.57525 0.57646 0.58467 0.58739 0.59171 0.59990 0.60259 0.61385 0.61970 0.62242 0.63353 0.63872 0.64709 0.65020 0.65584 0.66216 0.67678 0.68090 0.69069 0.70503 0.72693 0.73603 0.76302 0.92532 0.93801 0.94695 0.96061 0.96847 0.97590 0.98645 0.98957 0.99780 0.99837 1.00998 1.01549 1.01715 1.01950 1.02735 1.03201 1.03743 1.04165 1.05075 1.05701 1.06126 1.06603 1.06806 1.07509 1.07743 1.08811 1.09150 1.09364 1.09726 1.09947 1.11002 1.11911 1.12064 1.12328 1.13232 1.13818 1.14415 1.14749 1.14897 1.15861 1.16334 1.16725 1.17918 1.19198 1.20392 1.20661 1.23453 1.23936 1.24515 1.26995 1.28260 1.28821 1.29263 1.30210 1.30446 1.31216 1.32098 1.32782 1.33572 1.33958 1.34619 1.35109 1.35680 1.36694 1.37895 1.38133 1.38392 1.39594 1.39902 1.40306 1.41509 1.42522 1.43711 1.44225 1.45303 1.45605 1.46503 1.47956 1.49047 1.49377 1.51054 1.51484 1.53218 1.54189 1.55030 1.55934 1.56191 1.57478 1.59029 1.59179 1.59591 1.60110 1.60557 1.61551 1.62412 1.63097 1.63561 1.65344 1.65404 1.66915 1.67373 1.68526 1.69712 1.70863 1.71178 1.71844 1.72578 1.74766 1.75293 1.75718 1.76754 1.77211 1.78287 1.79138 1.80846 1.83479 1.84653 1.85845 1.87304 1.88895 1.90529 2.01101 2.02765 2.04023 2.04241 2.04341 2.04946 2.05286 2.05758 2.09106 2.18828 2.21598 2.22855 2.24715 2.25646 2.27983 2.28347 2.30645 2.31225 2.31931 2.32805 2.33941 2.34973 2.36193 2.36526 2.37980 2.39380 2.40198 2.42408 2.44805 2.46202 2.47796 2.51906 2.54482 2.55376 2.57715 2.59082 2.59429 2.60402 2.61663 2.63878 2.66167 2.67980 2.68836 2.69630 2.71083 2.71699 2.73308 2.73409 2.74011 2.75461 2.77109 2.77411 2.79472 2.80341 2.82414 2.83074 2.83644 2.86625 2.88330 2.88793 2.90487 2.93972 2.97001 3.07364 3.07596 3.08572 3.08654 3.09566 3.09935 3.10464 3.11347 3.11566 3.11965 3.12183 3.13036 3.13513 3.13882 3.14195 3.14320 3.14863 3.15320 3.15707 3.16048 3.16559 3.17062 3.17646 3.18253 3.18956 3.19587 3.20753 3.21990 3.28031 3.28598 3.29465 3.29751 3.30305 3.30799 3.31539 3.31744 3.32036 3.32220 3.32392 3.33615 3.35507 3.35836 3.37390 3.37991 3.51171 3.67961 3.69055 3.69743 3.70536 3.71067 3.71294 3.71814 3.72402 3.73620 3.74349 3.74372 3.75500 3.78432 3.79833 3.86789 3.90295 3.90506 3.91353 3.91744 3.92521 3.92738 3.93030 3.93541 3.94513 3.94739 3.95282 3.95670 3.96647 3.98185 4.00965 4.97749 4.98104 5.00146 5.01633 5.02132 5.02398 5.03266 5.03613 5.04876 5.05358 5.06429 5.07088 5.10042 5.14795 5.22655 5.38743 5.40261 5.40962 5.41089 5.43368 5.43511 5.45627 5.46552 5.47868 5.48066 5.48636 5.49014 5.49881 5.55770 5.64557 5.65995 5.66188 5.66377 5.66726 5.67128 5.67495 5.67631 5.68173 5.69853 5.72066 5.72901 5.75022 5.75858 5.77143 5.77397 49.86341 49.88094 49.88646 49.89977 49.90177 49.91840 49.92126 49.92580 49.93284 49.93921 49.94617 49.95268 49.96455 49.96543 49.99687 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 43 44 45 46 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 O H H H H H -0.731545 0.438864 0.428813 -0.787677 0.426149 -0.737687 0.363243 0.350141 0.375481 -0.847609 0.432559 -0.785790 0.349779 -0.778897 0.347177 0.418730 -0.715849 0.468409 0.557615 -0.742335 0.391162 0.404810 -0.742211 0.323461 0.477898 -0.708804 0.330064 0.386587 -0.739197 0.338018 0.418933 -0.746109 0.332233 0.427379 -0.677453 0.306988 0.393198 -0.742355 0.382485 0.359925 -0.814328 0.456541 0.407193 0.433334 0.346895 0.423781 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 4 6 10 12 14 17 20 23 26 29 32 35 38 41 O O O O O O O O O O O O O O O 0.022543 -0.011387 0.001037 0.023814 -0.007198 -0.007940 0.788073 0.053637 -0.000020 0.007847 0.017754 0.013504 0.022733 0.000055 0.075547 1.00000 1.38931598e-02 1.61559553e+00 1.33383115e-01 1.69566472e+02 -6.59176260e-01 1.66888291e+02 9.39834822e-01 -7.68374150e-02 1.63002675e+02 -7.4480 -0.0008 -0.0007 0.0004 5.3019 9.2548 27.8443 34.8159 41.9615 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.3071 34.7018 41.8255 46.5908 48.0602 51.7917 56.2439 61.5887 64.5173 67.5972 69.0291 74.7772 77.5219 84.7417 92.8499 101.7882 123.3741 146.5084 159.2617 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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF20/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 14H2OH3O CONF20 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 43 44 45 46 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 16 1 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 15.9949146 1.0078250 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 0 1 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 5.6000000 1.0000000 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 531 A 516 A 516 788 531 75 75 1482.3241536377 46 46 46 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) -0.0504448246 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.379892 0.000000 5.267398 3.764058 0.000000 6.666620 5.146778 5.091677 0.000000 6.703478 5.135232 5.735997 0.989172 0.000000 6.582913 3.368210 4.439285 4.164893 4.122332 0.000000 5.659280 2.425487 3.772188 4.194367 4.215219 0.982652 0.000000 7.251462 6.023485 5.685586 0.965156 1.568059 5.095714 5.143897 0.000000 6.847566 3.843988 4.142569 3.520092 3.642796 0.979260 1.536784 4.398665 0.000000 3.973440 0.981209 3.026148 4.484604 4.599264 2.729888 1.758840 5.369548 3.039220 0.000000 3.946959 1.578542 2.201559 4.884988 5.169812 3.329341 2.386379 5.702047 3.490245 0.980649 0.000000 4.523637 3.281120 0.987183 5.591801 6.133898 4.686876 3.876227 6.233694 4.579992 2.754977 1.798540 0.000000 5.053487 3.852417 1.564591 6.494384 7.041678 5.216189 4.432798 7.138696 5.167241 3.418276 2.443123 0.964675 0.000000 6.536539 3.968845 6.391553 4.234522 3.587646 2.701217 2.936642 5.092908 3.177908 3.846783 4.791978 6.454033 7.149715 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0.3105976 0.2607828 0.1985846 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= 516 RedAO= T EigKep= 9.49D-05 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 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= 530 530 530 530 530 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.67487340300 -1147.67487340 1 1.143726830090e+03 -5.657631747021e+03 1.883939952410e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324046064 LenY= 11323763572 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. PT220S Tue Nov 5 13:56:02 2024 -19.17036 -19.13633 -19.13494 -19.13425 -19.13424 -19.13250 -19.13121 -19.13054 -19.13030 -19.12804 -19.12639 -19.12618 -19.12214 -19.11979 -19.11332 -1.07593 -1.03434 -1.03226 -1.02760 -1.02620 -1.02388 -1.02113 -1.01674 -1.01599 -1.01097 -1.00856 -1.00472 -1.00346 -0.99936 -0.99359 -0.57127 -0.56532 -0.55302 -0.55098 -0.54666 -0.54359 -0.54259 -0.54113 -0.54087 -0.54028 -0.53796 -0.53361 -0.53195 -0.53130 -0.52315 -0.52252 -0.44950 -0.44273 -0.43875 -0.43676 -0.42884 -0.42137 -0.41040 -0.40779 -0.40327 -0.39612 -0.39393 -0.38655 -0.38456 -0.38135 -0.36674 -0.34050 -0.33708 -0.33611 -0.33507 -0.33245 -0.33177 -0.33004 -0.32952 -0.32870 -0.32673 -0.32543 -0.32310 -0.32047 -0.31683 -0.00395 0.02102 0.02719 0.03918 0.05393 0.05723 0.06426 0.07264 0.07827 0.08718 0.09145 0.10069 0.10743 0.11240 0.11560 0.11883 0.12193 0.12372 0.13182 0.13659 0.14178 0.14620 0.14914 0.15376 0.15675 0.16188 0.16631 0.16925 0.17412 0.17748 0.17895 0.18958 0.19051 0.19405 0.19875 0.20233 0.20381 0.20711 0.21628 0.21715 0.21978 0.22108 0.23037 0.23209 0.23734 0.24158 0.24467 0.24729 0.25134 0.25421 0.25615 0.26134 0.26350 0.26886 0.27168 0.27406 0.28023 0.28275 0.28481 0.28642 0.29205 0.29380 0.29554 0.29767 0.30074 0.30699 0.30764 0.31053 0.31479 0.32108 0.32901 0.33608 0.34457 0.34775 0.35762 0.37094 0.37440 0.40485 0.41184 0.42990 0.43504 0.44170 0.45140 0.45700 0.46192 0.47025 0.47766 0.48989 0.49703 0.50904 0.51083 0.52061 0.52884 0.53593 0.53941 0.54783 0.55127 0.55593 0.57364 0.57525 0.57646 0.58467 0.58739 0.59171 0.59990 0.60259 0.61385 0.61970 0.62242 0.63353 0.63872 0.64709 0.65020 0.65584 0.66216 0.67678 0.68090 0.69069 0.70503 0.72693 0.73603 0.76302 0.92532 0.93801 0.94695 0.96061 0.96847 0.97590 0.98645 0.98957 0.99780 0.99837 1.00998 1.01549 1.01715 1.01950 1.02735 1.03201 1.03743 1.04165 1.05075 1.05701 1.06126 1.06603 1.06806 1.07509 1.07743 1.08811 1.09150 1.09364 1.09726 1.09947 1.11002 1.11911 1.12064 1.12328 1.13232 1.13818 1.14416 1.14749 1.14897 1.15861 1.16334 1.16725 1.17918 1.19198 1.20392 1.20661 1.23453 1.23936 1.24515 1.26995 1.28260 1.28821 1.29263 1.30210 1.30446 1.31216 1.32098 1.32782 1.33572 1.33958 1.34619 1.35109 1.35680 1.36694 1.37895 1.38133 1.38392 1.39594 1.39902 1.40306 1.41509 1.42522 1.43711 1.44225 1.45303 1.45605 1.46503 1.47956 1.49047 1.49377 1.51054 1.51484 1.53218 1.54189 1.55030 1.55934 1.56191 1.57478 1.59029 1.59179 1.59591 1.60110 1.60557 1.61551 1.62412 1.63097 1.63561 1.65344 1.65404 1.66915 1.67373 1.68526 1.69712 1.70863 1.71178 1.71844 1.72578 1.74766 1.75293 1.75718 1.76754 1.77211 1.78287 1.79138 1.80846 1.83479 1.84653 1.85845 1.87304 1.88895 1.90529 2.01101 2.02765 2.04023 2.04241 2.04341 2.04946 2.05286 2.05758 2.09106 2.18829 2.21598 2.22855 2.24715 2.25646 2.27983 2.28347 2.30645 2.31225 2.31931 2.32805 2.33941 2.34973 2.36193 2.36526 2.37980 2.39380 2.40198 2.42408 2.44805 2.46202 2.47796 2.51906 2.54482 2.55376 2.57715 2.59082 2.59429 2.60402 2.61663 2.63878 2.66167 2.67980 2.68836 2.69630 2.71083 2.71699 2.73308 2.73409 2.74011 2.75461 2.77109 2.77411 2.79472 2.80341 2.82414 2.83074 2.83644 2.86625 2.88330 2.88793 2.90487 2.93972 2.97001 3.07364 3.07596 3.08572 3.08654 3.09566 3.09935 3.10464 3.11347 3.11566 3.11965 3.12183 3.13036 3.13513 3.13882 3.14195 3.14320 3.14863 3.15320 3.15707 3.16048 3.16559 3.17062 3.17646 3.18253 3.18956 3.19587 3.20753 3.21990 3.28031 3.28598 3.29465 3.29751 3.30305 3.30799 3.31539 3.31744 3.32036 3.32220 3.32392 3.33615 3.35507 3.35836 3.37390 3.37991 3.51171 3.67961 3.69055 3.69743 3.70536 3.71067 3.71294 3.71814 3.72402 3.73620 3.74349 3.74372 3.75500 3.78432 3.79833 3.86789 3.90295 3.90506 3.91353 3.91744 3.92521 3.92738 3.93030 3.93541 3.94513 3.94739 3.95282 3.95670 3.96647 3.98185 4.00965 4.97749 4.98104 5.00146 5.01633 5.02132 5.02398 5.03266 5.03613 5.04876 5.05358 5.06429 5.07088 5.10042 5.14795 5.22655 5.38743 5.40261 5.40962 5.41089 5.43368 5.43511 5.45627 5.46552 5.47868 5.48066 5.48636 5.49014 5.49881 5.55770 5.64557 5.65995 5.66188 5.66377 5.66726 5.67128 5.67495 5.67631 5.68173 5.69853 5.72066 5.72901 5.75022 5.75858 5.77143 5.77397 49.86341 49.88094 49.88646 49.89977 49.90177 49.91840 49.92126 49.92580 49.93284 49.93921 49.94617 49.95268 49.96455 49.96543 49.99687 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 43 44 45 46 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 O H H H H H -0.731545 0.438864 0.428813 -0.787676 0.426148 -0.737687 0.363243 0.350141 0.375481 -0.847609 0.432559 -0.785790 0.349779 -0.778897 0.347176 0.418730 -0.715849 0.468409 0.557615 -0.742335 0.391162 0.404810 -0.742210 0.323461 0.477898 -0.708804 0.330064 0.386587 -0.739197 0.338018 0.418933 -0.746109 0.332233 0.427380 -0.677453 0.306988 0.393198 -0.742355 0.382485 0.359925 -0.814328 0.456541 0.407193 0.433334 0.346895 0.423781 1.00000 0.0353 4.1064 0.3390 4.1206 -48.4790 -83.9060 -81.0768 8.8245 9.1554 15.9563 22.6749 -12.7521 -9.9229 8.8245 9.1554 15.9563 -77.9187 90.1467 -23.3542 -38.3530 107.8530 -40.4547 44.1839 -18.9672 95.5654 7.9926 -2204.4466 -2305.9578 -975.1344 167.3574 90.6948 -96.1752 81.6593 151.5814 88.6461 -760.3832 -567.8254 -590.4988 105.0995 -99.3498 72.5166 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GASCONES LAMSABHI 05-Nov-2024 0 Wavefunction 14H2OH3O CONF20 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.6748734 RMSD=1.667e-09 Dipole=-1.2213935,-0.8498881,0.6434454 Quadrupole=14.6824249,-17.5609179,2.878493,-9.7767805,8.43667,-3.388323 PG=C01[X(H31O15)] 0 -3.2156720042 -0.2764208739 -2.0088496747 0 -1.5498492873 1.085974897 0.5974088105 0 -1.5296119601 -2.070600578 2.6477154316 0 2.9365747933 -1.4175669154 0.2914693442 0 3.2306072245 -0.6113986025 -0.2005656634 0 1.1045047483 1.5026776863 2.6285666178 0 0.2751640218 1.2100764838 2.1901782337 0 3.4985791428 -2.1439843627 -0.0051695954 0 1.5808260256 0.6619063945 2.7872226782 0 -1.0021264932 0.5289510484 1.1911218334 0 -1.5970206536 -0.1418161963 1.5884180312 0 -2.3139811076 -1.6746080708 2.1977309602 0 -3.0294273846 -1.6710378766 2.8448179804 0 2.0609093342 2.7235262153 0.4169179496 0 2.4748380209 3.5649952327 0.6451883371 0 0.7509910492 -2.1363356333 3.147527684 0 0.5877910322 0.3928038905 -2.6015103085 0 0.509529536 -0.2403043451 -1.7918323851 0 -0.196794905 0.1913195757 -3.2226539218 0 0.1798831425 2.6856240878 -1.5990502492 0 -0.7224649076 2.5598667865 -1.2353289467 0 0.7868112077 2.7585557709 -0.828241595 0 -0.0281340344 -2.7241115957 3.2639197625 0 -0.0830519041 -2.883443839 4.2142207222 0 0.4499398527 1.3488035876 -2.2232921756 0 -2.2070407542 -2.3232011831 -0.5324351753 0 -1.2635550045 -2.0923814752 -0.630289854 0 -2.3780889212 -2.1605931577 0.4170554295 0 2.173620619 -1.0694240231 2.8835865686 0 2.8951804687 -1.2440707956 3.5007816514 0 2.5418605074 -1.2311771681 1.9849891578 0 -1.4682191095 -0.0707655115 -4.0822518127 0 -1.3998735218 -0.907397708 -4.5597702225 0 -2.1722492788 -0.2044789044 -3.4030820152 0 3.4602660424 0.8734243574 -1.0774737223 0 2.9048297733 0.7724423597 -1.8618482929 0 3.0060963625 1.5618171816 -0.5419502408 0 -2.3546955554 1.9848567149 -0.7142317454 0 -2.7564757892 1.2339588994 -1.2090692089 0 -3.0766976431 2.5863310364 -0.4948827183 0 0.3402564979 -1.0957781255 -0.5497168982 0 1.2336168825 -1.330941972 -0.2136112884 0 -2.9259233846 -1.0426356679 -1.4503501144 0 -0.0655705658 -0.4932072429 0.1216300227 0 -4.1563402724 -0.4060742195 -2.1834349408 0 1.7694121126 2.3127588997 1.2715376457 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(H31O15)] 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 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;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;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.2157,-.2764,-2.0088;-1.5498,1.086,.5974;-1.5296,-2.0706,2.6477;2.9366,-1.4176,.2915;3.2306,-.6114,-.2006;1.1045,1.5027,2.6286;.2752,1.2101,2.1902;3.4986,-2.144,-.0052;1.5808,.6619,2.7872;-1.0021,.529,1.1911;-1.597,-.1418,1.5884;-2.314,-1.6746,2.1977;-3.0294,-1.671,2.8448;2.0609,2.7235,.4169;2.4748,3.565,.6452;.751,-2.1363,3.1475;.5878,.3928,-2.6015;.5095,-.2403,-1.7918;-.1968,.1913,-3.2227;.1799,2.6856,-1.5991;-.7225,2.5599,-1.2353;.7868,2.7586,-.8282;-.0281,-2.7241,3.2639;-.0831,-2.8834,4.2142;.4499,1.3488,-2.2233;-2.207,-2.3232,-.5324;-1.2636,-2.0924,-.6303;-2.3781,-2.1606,.4171;2.1736,-1.0694,2.8836;2.8952,-1.2441,3.5008;2.5419,-1.2312,1.985;-1.4682,-.0708,-4.0823;-1.3999,-.9074,-4.5598;-2.1722,-.2045,-3.4031;3.4603,.8734,-1.0775;2.9048,.7724,-1.8618;3.0061,1.5618,-.542;-2.3547,1.9849,-.7142;-2.7565,1.234,-1.2091;-3.0767,2.5863,-.4949;.3403,-1.0958,-.5497;1.2336,-1.3309,-.2136;-2.9259,-1.0426,-1.4504;-.0656,-.4932,.1216;-4.1563,-.4061,-2.1834;1.7694,2.3128,1.2715; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF20/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 14H2OH3O CONF20 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 43 44 45 46 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 16 1 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 15.9949146 1.0078250 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 0 1 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 5.6000000 1.0000000 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 531 A 516 A 516 788 531 75 75 1482.3241536377 46 46 46 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) -0.0504448246 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.379892 0.000000 5.267398 3.764058 0.000000 6.666620 5.146778 5.091677 0.000000 6.703478 5.135232 5.735997 0.989172 0.000000 6.582913 3.368210 4.439285 4.164893 4.122332 0.000000 5.659280 2.425487 3.772188 4.194367 4.215219 0.982652 0.000000 7.251462 6.023485 5.685586 0.965156 1.568059 5.095714 5.143897 0.000000 6.847566 3.843988 4.142569 3.520092 3.642796 0.979260 1.536784 4.398665 0.000000 3.973440 0.981209 3.026148 4.484604 4.599264 2.729888 1.758840 5.369548 3.039220 0.000000 3.946959 1.578542 2.201559 4.884988 5.169812 3.329341 2.386379 5.702047 3.490245 0.980649 0.000000 4.523637 3.281120 0.987183 5.591801 6.133898 4.686876 3.876227 6.233694 4.579992 2.754977 1.798540 0.000000 5.053487 3.852417 1.564591 6.494384 7.041678 5.216189 4.432798 7.138696 5.167241 3.418276 2.443123 0.964675 0.000000 6.536539 3.968845 6.391553 4.234522 3.587646 2.701217 2.936642 5.092908 3.177908 3.846783 4.791978 6.454033 7.149715 0.000000 7.360863 4.727148 7.197616 5.016397 4.327673 3.172500 3.573682 5.836391 3.716920 4.648106 5.586606 7.266128 7.908941 0.965150 0.000000 6.766234 4.709592 2.335655 3.667489 4.436627 3.692792 3.513033 4.181961 2.940851 3.742285 3.452838 3.241814 3.820955 5.726288 6.460536 0.000000 3.907101 3.909357 6.173016 4.142893 3.709102 5.371454 4.870929 4.652845 5.486071 4.114661 4.755494 5.977223 6.856107 4.088185 4.915770 6.282883 0.000000 3.731692 3.421773 5.217055 3.408320 3.173973 4.788727 4.244401 3.968700 4.788466 3.431454 3.984137 5.093727 6.005809 4.008697 4.927658 5.296274 1.030791 0.000000 3.287206 4.150186 6.430701 4.975498 4.639446 6.135945 5.528052 5.427858 6.284903 4.499330 5.021755 6.111034 6.950280 4.975518 5.786148 6.848028 1.020779 1.653010 0.000000 4.524538 3.221069 6.601444 5.292409 4.704576 4.486316 4.067502 6.072834 5.029658 3.719334 4.616466 6.296549 7.002010 2.757503 3.328170 6.790248 2.535417 2.950744 2.999922 0.000000 3.854730 2.493161 6.096782 5.616018 5.172469 4.402858 3.814616 6.438689 5.008825 3.176554 4.004683 5.678873 6.314288 3.240968 3.843094 6.590510 2.877392 3.109416 3.136209 0.980989 0.000000 5.159922 3.207801 6.385049 4.828585 4.209835 3.691569 3.430806 5.662688 4.254172 3.499895 4.464869 6.198739 6.904806 1.781846 2.381339 6.306186 2.963254 3.162049 3.645736 0.983782 1.575789 0.000000 6.629758 4.893123 1.749634 4.396819 5.204384 4.421797 4.089345 4.843676 3.779036 3.978388 3.454991 2.731906 3.208173 6.492017 7.257788 0.982885 6.670667 5.658534 7.113636 7.277155 6.974651 6.889816 0.000000 7.438850 5.566786 2.281927 5.162840 5.969327 4.812759 4.580609 5.583739 4.168252 4.650620 4.086987 3.241074 3.467899 7.103111 7.801484 1.546490 7.591971 6.588628 8.048243 8.054674 7.728911 7.616774 0.965129 0.000000 4.015476 3.467649 6.271975 4.490009 3.958020 4.898231 4.419108 5.139439 5.182277 3.799852 4.576148 6.027082 6.849174 3.384641 4.152096 6.409566 1.037298 1.647717 1.660349 1.499899 1.953786 2.011728 6.850306 7.722537 0.000000 2.717802 3.651155 3.261300 5.287322 5.710378 5.966206 5.104705 5.732733 5.854821 3.543620 3.102996 2.808187 3.536591 6.677284 7.614305 4.725145 4.412351 3.647505 4.195376 5.650080 5.151930 5.905498 4.395529 5.230291 4.837578 0.000000 3.001483 3.419233 3.288857 4.352712 4.751365 5.399287 4.607486 4.803266 5.230296 3.202697 2.972973 3.045592 3.920741 5.944886 6.899880 4.281616 3.672783 2.814818 3.615746 5.084422 4.722527 5.270178 4.134032 5.048629 4.161187 0.976227 0.000000 3.183813 3.355400 2.388275 5.367822 5.851404 5.517136 4.641673 5.891840 5.408993 3.118669 2.461223 1.846915 2.560847 6.599949 7.509015 4.152976 4.942471 4.111573 4.851497 5.838983 5.268226 5.980417 3.734231 4.495350 5.223509 0.978382 1.530938 0.000000 7.321835 4.872020 3.843426 2.724403 3.292264 2.797097 3.046486 3.354863 1.832538 3.937589 4.093367 4.579871 5.237857 4.525884 5.155483 1.797732 5.894002 5.031519 6.670421 6.178140 6.206813 5.509477 2.780354 3.186507 5.907547 5.694853 5.020752 5.290793 0.000000 8.284618 5.798015 4.581448 3.214265 3.769981 3.392920 3.821650 3.669554 2.422693 4.864888 5.005194 5.386898 5.976083 5.093923 5.608763 2.349143 6.726171 5.891574 7.538252 6.987391 7.070222 6.261524 3.285178 3.473673 6.742939 6.592725 5.922876 6.177115 0.965443 0.000000 7.071880 4.902720 4.209599 1.748871 2.373847 3.155019 3.337624 2.389406 2.269566 4.035854 4.298176 4.880685 5.654382 4.281336 4.980244 2.319056 5.243251 4.401884 6.053369 5.810818 5.949646 5.187720 3.235643 3.819637 5.361163 5.484706 4.697078 5.246726 0.984501 1.556479 0.000000 2.719353 4.821196 7.021080 6.351812 6.118720 7.357290 6.635007 6.752031 7.551368 5.327792 5.672577 6.536498 7.278911 6.364381 7.149486 7.839718 2.575785 3.030883 1.556957 4.059583 3.947321 4.866087 7.942312 8.869121 3.024937 4.268550 4.005604 5.043710 7.923586 8.827134 7.364693 0.000000 3.194128 5.531051 7.301899 6.526836 6.366446 7.984520 7.269887 6.802086 8.082425 5.940880 6.198806 6.862072 7.620139 7.065978 7.880817 8.095613 3.078330 3.428165 2.107714 4.916432 4.851053 5.669666 8.148144 9.089648 3.737831 4.344588 4.106530 5.224576 8.258309 9.139657 7.646959 0.965737 0.000000 1.742926 4.249303 6.364554 6.420388 6.293850 7.073350 6.267006 6.889542 7.290821 4.797272 5.024927 5.792277 6.474705 6.409777 7.224462 7.428855 2.935487 3.128793 2.022778 4.140018 3.800347 4.915833 7.442761 8.340558 3.268098 3.568026 3.475382 4.296767 7.691353 8.626872 7.232444 0.987324 1.558392 0.000000 6.837964 5.286933 6.887902 2.719724 1.739658 4.436249 4.575561 3.202508 4.302663 5.017782 5.806362 7.110652 7.998424 2.759399 3.344127 5.852304 3.287065 3.233813 4.294317 3.783784 4.512676 3.280731 6.630151 7.393997 3.255910 6.529460 5.595575 6.747242 4.595663 5.075779 3.827727 5.848945 6.238483 6.188341 0.000000 6.211462 5.098079 6.934215 3.071470 2.186551 4.892672 4.850318 3.507897 4.835190 4.964295 5.745160 7.050122 7.958562 3.116361 3.777364 6.180118 2.461685 2.601542 3.436506 3.339859 4.092026 3.082043 6.863065 7.694905 2.547414 6.122219 5.205707 6.457966 5.142596 5.729242 4.352516 4.976419 5.350805 5.395045 0.966411 0.000000 6.651414 4.720297 6.628807 3.094536 2.211293 3.697530 3.878948 3.776723 3.731572 4.487338 5.350656 6.803200 7.638658 1.778307 2.388358 5.689823 3.384757 3.323055 4.395788 3.219920 3.921613 2.537592 6.485398 7.205855 3.066956 6.501558 5.620578 6.615548 4.398949 4.922295 3.794964 5.934523 6.453872 6.174232 0.983331 1.541265 0.000000 2.744211 1.782180 5.331996 6.370672 6.180615 4.834549 3.994001 7.197980 5.431272 2.753085 3.224749 4.676844 5.146617 4.617651 5.260157 6.445363 3.841182 3.783695 3.763707 2.774539 1.807306 3.237387 6.588851 7.290429 3.247739 4.314419 4.221552 4.297105 6.540533 7.466827 6.450188 4.044129 4.905608 3.472232 5.931358 5.518114 5.380217 0.000000 1.769677 2.177432 5.224949 6.457014 6.345675 5.450397 4.554810 7.210103 5.925351 3.055437 3.326113 4.501317 4.994748 5.298098 6.019854 6.530019 3.718945 3.630407 3.419589 3.298730 2.428152 3.876120 6.566415 7.315208 3.364957 3.662390 3.691658 3.782914 6.808910 7.763024 6.659675 3.408385 4.201544 2.687772 6.228578 5.717473 5.810316 0.984956 0.000000 3.241413 2.403214 5.827213 7.266980 7.077725 5.330356 4.509834 8.114799 6.013996 3.373317 3.737964 5.097794 5.411194 5.219694 5.751269 7.086744 4.762134 4.746891 4.633644 3.440111 2.468071 3.881687 7.184924 7.813834 4.117772 4.986103 5.019579 4.883951 7.234946 8.142521 7.231274 4.745164 5.616154 4.130892 6.782725 6.398239 6.168649 0.964973 1.562535 0.000000 3.930018 3.106194 3.830178 2.748092 2.951382 4.175827 3.581652 3.371983 3.970344 2.733543 3.038866 3.863741 4.817526 4.299083 5.263748 3.862781 2.546960 1.517676 3.014902 3.927572 3.868227 3.890100 4.163052 5.105883 2.964602 2.827647 1.889953 3.075367 3.892235 4.791259 3.360079 4.098785 4.375393 3.904970 3.727029 3.433507 3.764250 4.096357 3.930925 5.023595 0.000000 4.912338 3.774510 4.045951 1.778391 2.122707 4.015476 3.626791 2.415479 3.618978 3.229710 3.560034 4.303270 5.257680 4.185773 5.123316 3.489820 3.015038 2.050506 3.663017 4.377511 4.473092 4.159495 3.952994 4.873354 3.440059 3.595045 2.643724 3.759053 3.247250 4.070019 2.560332 4.884091 5.099388 4.800163 3.250147 3.151803 3.408452 4.911326 4.846699 5.831205 0.983037 0.000000 0.991444 3.258509 4.449780 6.127266 6.296888 6.273797 5.345570 6.676507 6.416641 3.626052 3.436796 3.752647 4.342128 6.522206 7.402011 5.988018 3.966339 3.544387 3.480208 4.854695 4.228414 5.349811 5.783501 6.599838 4.208667 1.731822 2.130243 2.244361 6.692464 7.644575 6.460168 3.161699 3.466354 2.254705 6.677854 6.120582 6.541959 3.167630 2.295607 3.755669 3.388495 4.349071 0.000000 3.809079 2.218843 3.318538 3.145817 3.313996 3.411358 2.701142 3.929924 3.339206 1.750930 2.149484 3.280435 4.193744 3.867362 4.816305 3.538743 2.937242 2.013961 3.416143 3.622976 3.405012 3.493247 3.853871 4.739497 3.026122 2.891811 2.134926 2.866216 3.602000 4.555053 3.288678 4.451798 4.885430 4.116437 3.966996 3.789371 3.754810 3.475566 3.463356 4.350923 0.989189 1.581795 3.309775 0.000000 0.965477 4.093055 5.745465 7.580087 7.651204 7.380731 6.432625 8.146347 7.665709 4.712852 4.565832 4.919154 5.305977 7.430372 8.230615 7.449488 4.829055 4.685208 4.137010 5.357512 4.635430 6.023801 7.217275 7.978661 4.929402 3.193892 3.691084 3.605976 8.135302 9.095961 7.932367 3.308162 3.673745 2.337690 7.802112 7.166062 7.607073 3.334821 2.366161 3.601573 4.833643 5.812678 1.567338 4.696308 0.000000 6.505064 3.602353 5.656082 4.029657 3.585091 1.714602 2.071856 4.947985 2.249040 3.296948 4.178304 5.781957 6.432317 0.992006 1.567812 4.934669 4.481401 4.182066 5.344552 3.302409 3.543289 2.360786 5.707085 6.252322 3.857986 6.368565 5.676363 6.159771 3.768454 4.346024 3.696643 6.695260 7.376851 6.612507 3.232418 3.671492 2.319922 4.589016 5.272654 5.165255 4.120386 3.971058 6.380715 3.544417 7.378579 0.000000 H31O15(1+) 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 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;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;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.3818,1.7414,.1129;.6253,.6908,1.7626;-1.6486,3.2951,.2743;-2.1847,-1.1601,-2.1318;-1.7996,-2.0285,-1.8561;-2.4238,-.7197,2.0028;-1.6599,-.1111,1.8952;-2.4128,-1.2419,-3.0661;-2.9889,-.5059,1.2321;-.2709,.8444,1.3939;-.3821,1.814,1.2986;-.7642,3.4594,.6808;-.8718,4.2075,1.2802;-.9625,-2.9379,1.5119;-1.2131,-3.65,2.1132;-3.3597,1.8789,-.4483;1.8203,-1.6029,-1.1689;1.0934,-.8758,-1.2432;2.7226,-1.1471,-1.311;1.7092,-2.3014,1.2658;1.9083,-1.446,1.7028;.7633,-2.4987,1.4504;-3.1254,2.8291,-.5401;-3.8836,3.3102,-.1862;1.7873,-1.9318,-.1857;1.223,2.7689,-1.1794;.8093,1.9189,-1.4232;.5956,3.1424,-.5281;-3.7477,.129,-.3104;-4.6857,-.0601,-.4387;-3.2731,-.3681,-1.0153;4.0804,-.3931,-1.4204;4.2558,-.1212,-2.3304;3.9134,.4399,-.9174;-.9361,-3.3933,-1.2095;-.0142,-3.2213,-1.4431;-.9675,-3.2791,-.2334;2.3085,.2571,2.1563;2.7827,.8095,1.4928;2.6646,.4995,3.0198;.0293,.2064,-1.2471;-.7944,-.1731,-1.6263;2.6191,2.1912,-.333;-.1549,.3863,-.292;4.0313,2.4299,.3037;-1.5596,-2.1729,1.718; 0.3105976 0.2607828 0.1985846 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= 516 RedAO= T EigKep= 9.49D-05 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 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= 530 530 530 530 530 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.67487340300 -1147.67487340 1 1.143726830090e+03 -5.657631747021e+03 1.883939952410e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324046064 LenY= 11323763572 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. PT15717.200S Tue Nov 5 14:34:00 2024 -19.17036 -19.13633 -19.13494 -19.13425 -19.13424 -19.13250 -19.13121 -19.13054 -19.13030 -19.12804 -19.12639 -19.12618 -19.12214 -19.11979 -19.11332 -1.07593 -1.03434 -1.03226 -1.02760 -1.02620 -1.02388 -1.02113 -1.01674 -1.01599 -1.01097 -1.00856 -1.00472 -1.00346 -0.99936 -0.99359 -0.57127 -0.56532 -0.55302 -0.55098 -0.54666 -0.54359 -0.54259 -0.54113 -0.54087 -0.54028 -0.53796 -0.53361 -0.53195 -0.53130 -0.52315 -0.52252 -0.44950 -0.44273 -0.43875 -0.43676 -0.42884 -0.42137 -0.41040 -0.40779 -0.40327 -0.39612 -0.39393 -0.38655 -0.38456 -0.38135 -0.36674 -0.34050 -0.33708 -0.33611 -0.33507 -0.33245 -0.33177 -0.33004 -0.32952 -0.32870 -0.32673 -0.32543 -0.32310 -0.32047 -0.31683 -0.00395 0.02102 0.02719 0.03918 0.05393 0.05723 0.06426 0.07264 0.07827 0.08718 0.09145 0.10069 0.10743 0.11240 0.11560 0.11883 0.12193 0.12372 0.13182 0.13659 0.14178 0.14620 0.14914 0.15376 0.15675 0.16188 0.16631 0.16925 0.17412 0.17748 0.17895 0.18958 0.19051 0.19405 0.19875 0.20233 0.20381 0.20711 0.21628 0.21715 0.21978 0.22108 0.23037 0.23209 0.23734 0.24158 0.24467 0.24729 0.25134 0.25421 0.25615 0.26134 0.26350 0.26886 0.27168 0.27406 0.28023 0.28275 0.28481 0.28642 0.29205 0.29380 0.29554 0.29767 0.30074 0.30699 0.30764 0.31053 0.31479 0.32108 0.32901 0.33608 0.34457 0.34775 0.35762 0.37094 0.37440 0.40485 0.41184 0.42990 0.43504 0.44170 0.45140 0.45700 0.46192 0.47025 0.47766 0.48989 0.49703 0.50904 0.51083 0.52061 0.52884 0.53593 0.53941 0.54783 0.55127 0.55593 0.57364 0.57525 0.57646 0.58467 0.58739 0.59171 0.59990 0.60259 0.61385 0.61970 0.62242 0.63353 0.63872 0.64709 0.65020 0.65584 0.66216 0.67678 0.68090 0.69069 0.70503 0.72693 0.73603 0.76302 0.92532 0.93801 0.94695 0.96061 0.96847 0.97590 0.98645 0.98957 0.99780 0.99837 1.00998 1.01549 1.01715 1.01950 1.02735 1.03201 1.03743 1.04165 1.05075 1.05701 1.06126 1.06603 1.06806 1.07509 1.07743 1.08811 1.09150 1.09364 1.09726 1.09947 1.11002 1.11911 1.12064 1.12328 1.13232 1.13818 1.14416 1.14749 1.14897 1.15861 1.16334 1.16725 1.17918 1.19198 1.20392 1.20661 1.23453 1.23936 1.24515 1.26995 1.28260 1.28821 1.29263 1.30210 1.30446 1.31216 1.32098 1.32782 1.33572 1.33958 1.34619 1.35109 1.35680 1.36694 1.37895 1.38133 1.38392 1.39594 1.39902 1.40306 1.41509 1.42522 1.43711 1.44225 1.45303 1.45605 1.46503 1.47956 1.49047 1.49377 1.51054 1.51484 1.53218 1.54189 1.55030 1.55934 1.56191 1.57478 1.59029 1.59179 1.59591 1.60110 1.60557 1.61551 1.62412 1.63097 1.63561 1.65344 1.65404 1.66915 1.67373 1.68526 1.69712 1.70863 1.71178 1.71844 1.72578 1.74766 1.75293 1.75718 1.76754 1.77211 1.78287 1.79138 1.80846 1.83479 1.84653 1.85845 1.87304 1.88895 1.90529 2.01101 2.02765 2.04023 2.04241 2.04341 2.04946 2.05286 2.05758 2.09106 2.18829 2.21598 2.22855 2.24715 2.25646 2.27983 2.28347 2.30645 2.31225 2.31931 2.32805 2.33941 2.34973 2.36193 2.36526 2.37980 2.39380 2.40198 2.42408 2.44805 2.46202 2.47796 2.51906 2.54482 2.55376 2.57715 2.59082 2.59429 2.60402 2.61663 2.63878 2.66167 2.67980 2.68836 2.69630 2.71083 2.71699 2.73308 2.73409 2.74011 2.75461 2.77109 2.77411 2.79472 2.80341 2.82414 2.83074 2.83644 2.86625 2.88330 2.88793 2.90487 2.93972 2.97001 3.07364 3.07596 3.08572 3.08654 3.09566 3.09935 3.10464 3.11347 3.11566 3.11965 3.12183 3.13036 3.13513 3.13882 3.14195 3.14320 3.14863 3.15320 3.15707 3.16048 3.16559 3.17062 3.17646 3.18253 3.18956 3.19587 3.20753 3.21990 3.28031 3.28598 3.29465 3.29751 3.30305 3.30799 3.31539 3.31744 3.32036 3.32220 3.32392 3.33615 3.35507 3.35836 3.37390 3.37991 3.51171 3.67961 3.69055 3.69743 3.70536 3.71067 3.71294 3.71814 3.72402 3.73620 3.74349 3.74372 3.75500 3.78432 3.79833 3.86789 3.90295 3.90506 3.91353 3.91744 3.92521 3.92738 3.93030 3.93541 3.94513 3.94739 3.95282 3.95670 3.96647 3.98185 4.00965 4.97749 4.98104 5.00146 5.01633 5.02132 5.02398 5.03266 5.03613 5.04876 5.05358 5.06429 5.07088 5.10042 5.14795 5.22655 5.38743 5.40261 5.40962 5.41089 5.43368 5.43511 5.45627 5.46552 5.47868 5.48066 5.48636 5.49014 5.49881 5.55770 5.64557 5.65995 5.66188 5.66377 5.66726 5.67128 5.67495 5.67631 5.68173 5.69853 5.72066 5.72901 5.75022 5.75858 5.77143 5.77397 49.86341 49.88094 49.88646 49.89977 49.90177 49.91840 49.92126 49.92580 49.93284 49.93921 49.94617 49.95268 49.96455 49.96543 49.99687 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 43 44 45 46 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 O H H H H H -0.731545 0.438864 0.428813 -0.787676 0.426148 -0.737687 0.363243 0.350141 0.375481 -0.847609 0.432559 -0.785790 0.349779 -0.778897 0.347176 0.418730 -0.715849 0.468409 0.557615 -0.742335 0.391162 0.404810 -0.742210 0.323461 0.477898 -0.708804 0.330064 0.386587 -0.739197 0.338018 0.418933 -0.746109 0.332233 0.427380 -0.677453 0.306988 0.393198 -0.742355 0.382485 0.359925 -0.814328 0.456541 0.407193 0.433334 0.346895 0.423781 1.00000 0.0353 4.1064 0.3390 4.1206 -48.4790 -83.9060 -81.0768 8.8245 9.1554 15.9563 22.6749 -12.7521 -9.9229 8.8245 9.1554 15.9563 -77.9187 90.1467 -23.3542 -38.3530 107.8530 -40.4547 44.1839 -18.9672 95.5654 7.9926 -2204.4466 -2305.9578 -975.1344 167.3574 90.6948 -96.1752 81.6593 151.5814 88.6461 -760.3832 -567.8254 -590.4988 105.0995 -99.3498 72.5166 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GASCONES LAMSABHI 05-Nov-2024 0 Wavefunction 14H2OH3O CONF20 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.6748734 RMSD=1.667e-09 Dipole=-1.2213935,-0.8498881,0.6434454 Quadrupole=14.6824249,-17.5609179,2.878493,-9.7767805,8.43667,-3.388323 PG=C01 [X(H31O15)] 0 -3.2156720042 -0.2764208739 -2.0088496747 0 -1.5498492873 1.085974897 0.5974088105 0 -1.5296119601 -2.070600578 2.6477154316 0 2.9365747933 -1.4175669154 0.2914693442 0 3.2306072245 -0.6113986025 -0.2005656634 0 1.1045047483 1.5026776863 2.6285666178 0 0.2751640218 1.2100764838 2.1901782337 0 3.4985791428 -2.1439843627 -0.0051695954 0 1.5808260256 0.6619063945 2.7872226782 0 -1.0021264932 0.5289510484 1.1911218334 0 -1.5970206536 -0.1418161963 1.5884180312 0 -2.3139811076 -1.6746080708 2.1977309602 0 -3.0294273846 -1.6710378766 2.8448179804 0 2.0609093342 2.7235262153 0.4169179496 0 2.4748380209 3.5649952327 0.6451883371 0 0.7509910492 -2.1363356333 3.147527684 0 0.5877910322 0.3928038905 -2.6015103085 0 0.509529536 -0.2403043451 -1.7918323851 0 -0.196794905 0.1913195757 -3.2226539218 0 0.1798831425 2.6856240878 -1.5990502492 0 -0.7224649076 2.5598667865 -1.2353289467 0 0.7868112077 2.7585557709 -0.828241595 0 -0.0281340344 -2.7241115957 3.2639197625 0 -0.0830519041 -2.883443839 4.2142207222 0 0.4499398527 1.3488035876 -2.2232921756 0 -2.2070407542 -2.3232011831 -0.5324351753 0 -1.2635550045 -2.0923814752 -0.630289854 0 -2.3780889212 -2.1605931577 0.4170554295 0 2.173620619 -1.0694240231 2.8835865686 0 2.8951804687 -1.2440707956 3.5007816514 0 2.5418605074 -1.2311771681 1.9849891578 0 -1.4682191095 -0.0707655115 -4.0822518127 0 -1.3998735218 -0.907397708 -4.5597702225 0 -2.1722492788 -0.2044789044 -3.4030820152 0 3.4602660424 0.8734243574 -1.0774737223 0 2.9048297733 0.7724423597 -1.8618482929 0 3.0060963625 1.5618171816 -0.5419502408 0 -2.3546955554 1.9848567149 -0.7142317454 0 -2.7564757892 1.2339588994 -1.2090692089 0 -3.0766976431 2.5863310364 -0.4948827183 0 0.3402564979 -1.0957781255 -0.5497168982 0 1.2336168825 -1.330941972 -0.2136112884 0 -2.9259233846 -1.0426356679 -1.4503501144 0 -0.0655705658 -0.4932072429 0.1216300227 0 -4.1563402724 -0.4060742195 -2.1834349408 0 1.7694121126 2.3127588997 1.2715376457 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(H31O15)] 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 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;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;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.2157,-.2764,-2.0088;-1.5498,1.086,.5974;-1.5296,-2.0706,2.6477;2.9366,-1.4176,.2915;3.2306,-.6114,-.2006;1.1045,1.5027,2.6286;.2752,1.2101,2.1902;3.4986,-2.144,-.0052;1.5808,.6619,2.7872;-1.0021,.529,1.1911;-1.597,-.1418,1.5884;-2.314,-1.6746,2.1977;-3.0294,-1.671,2.8448;2.0609,2.7235,.4169;2.4748,3.565,.6452;.751,-2.1363,3.1475;.5878,.3928,-2.6015;.5095,-.2403,-1.7918;-.1968,.1913,-3.2227;.1799,2.6856,-1.5991;-.7225,2.5599,-1.2353;.7868,2.7586,-.8282;-.0281,-2.7241,3.2639;-.0831,-2.8834,4.2142;.4499,1.3488,-2.2233;-2.207,-2.3232,-.5324;-1.2636,-2.0924,-.6303;-2.3781,-2.1606,.4171;2.1736,-1.0694,2.8836;2.8952,-1.2441,3.5008;2.5419,-1.2312,1.985;-1.4682,-.0708,-4.0823;-1.3999,-.9074,-4.5598;-2.1722,-.2045,-3.4031;3.4603,.8734,-1.0775;2.9048,.7724,-1.8618;3.0061,1.5618,-.542;-2.3547,1.9849,-.7142;-2.7565,1.234,-1.2091;-3.0767,2.5863,-.4949;.3403,-1.0958,-.5497;1.2336,-1.3309,-.2136;-2.9259,-1.0426,-1.4504;-.0656,-.4932,.1216;-4.1563,-.4061,-2.1834;1.7694,2.3128,1.2715; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF20/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 14H2OH3O CONF20 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 43 44 45 46 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 16 1 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 15.9949146 1.0078250 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 0 1 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 5.6000000 1.0000000 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 954 A 864 A 864 1211 954 75 75 1482.3241536377 46 46 46 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) -0.0504448246 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.379892 0.000000 5.267398 3.764058 0.000000 6.666620 5.146778 5.091677 0.000000 6.703478 5.135232 5.735997 0.989172 0.000000 6.582913 3.368210 4.439285 4.164893 4.122332 0.000000 5.659280 2.425487 3.772188 4.194367 4.215219 0.982652 0.000000 7.251462 6.023485 5.685586 0.965156 1.568059 5.095714 5.143897 0.000000 6.847566 3.843988 4.142569 3.520092 3.642796 0.979260 1.536784 4.398665 0.000000 3.973440 0.981209 3.026148 4.484604 4.599264 2.729888 1.758840 5.369548 3.039220 0.000000 3.946959 1.578542 2.201559 4.884988 5.169812 3.329341 2.386379 5.702047 3.490245 0.980649 0.000000 4.523637 3.281120 0.987183 5.591801 6.133898 4.686876 3.876227 6.233694 4.579992 2.754977 1.798540 0.000000 5.053487 3.852417 1.564591 6.494384 7.041678 5.216189 4.432798 7.138696 5.167241 3.418276 2.443123 0.964675 0.000000 6.536539 3.968845 6.391553 4.234522 3.587646 2.701217 2.936642 5.092908 3.177908 3.846783 4.791978 6.454033 7.149715 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4.581448 3.214265 3.769981 3.392920 3.821650 3.669554 2.422693 4.864888 5.005194 5.386898 5.976083 5.093923 5.608763 2.349143 6.726171 5.891574 7.538252 6.987391 7.070222 6.261524 3.285178 3.473673 6.742939 6.592725 5.922876 6.177115 0.965443 0.000000 7.071880 4.902720 4.209599 1.748871 2.373847 3.155019 3.337624 2.389406 2.269566 4.035854 4.298176 4.880685 5.654382 4.281336 4.980244 2.319056 5.243251 4.401884 6.053369 5.810818 5.949646 5.187720 3.235643 3.819637 5.361163 5.484706 4.697078 5.246726 0.984501 1.556479 0.000000 2.719353 4.821196 7.021080 6.351812 6.118720 7.357290 6.635007 6.752031 7.551368 5.327792 5.672577 6.536498 7.278911 6.364381 7.149486 7.839718 2.575785 3.030883 1.556957 4.059583 3.947321 4.866087 7.942312 8.869121 3.024937 4.268550 4.005604 5.043710 7.923586 8.827134 7.364693 0.000000 3.194128 5.531051 7.301899 6.526836 6.366446 7.984520 7.269887 6.802086 8.082425 5.940880 6.198806 6.862072 7.620139 7.065978 7.880817 8.095613 3.078330 3.428165 2.107714 4.916432 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AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;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;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.3818,1.7414,.1129;.6253,.6908,1.7626;-1.6486,3.2951,.2743;-2.1847,-1.1601,-2.1318;-1.7996,-2.0285,-1.8561;-2.4238,-.7197,2.0028;-1.6599,-.1111,1.8952;-2.4128,-1.2419,-3.0661;-2.9889,-.5059,1.2321;-.2709,.8444,1.3939;-.3821,1.814,1.2986;-.7642,3.4594,.6808;-.8718,4.2075,1.2802;-.9625,-2.9379,1.5119;-1.2131,-3.65,2.1132;-3.3597,1.8789,-.4483;1.8203,-1.6029,-1.1689;1.0934,-.8758,-1.2432;2.7226,-1.1471,-1.311;1.7092,-2.3014,1.2658;1.9083,-1.446,1.7028;.7633,-2.4987,1.4504;-3.1254,2.8291,-.5401;-3.8836,3.3102,-.1862;1.7873,-1.9318,-.1857;1.223,2.7689,-1.1794;.8093,1.9189,-1.4232;.5956,3.1424,-.5281;-3.7477,.129,-.3104;-4.6857,-.0601,-.4387;-3.2731,-.3681,-1.0153;4.0804,-.3931,-1.4204;4.2558,-.1212,-2.3304;3.9134,.4399,-.9174;-.9361,-3.3933,-1.2095;-.0142,-3.2213,-1.4431;-.9675,-3.2791,-.2334;2.3085,.2571,2.1563;2.7827,.8095,1.4928;2.6646,.4995,3.0198;.0293,.2064,-1.2471;-.7944,-.1731,-1.6263;2.6191,2.1912,-.333;-.1549,.3863,-.292;4.0313,2.4299,.3037;-1.5596,-2.1729,1.718; 0.3105976 0.2607828 0.1985846 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= 864 RedAO= T EigKep= 5.14D-05 NBF= 864 NBsUse= 864 1.00D-06 EigRej= -1.00D+00 NBFU= 864 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= 947 947 947 947 947 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.68709081466 -1147.71421135943 -0.027120544775 -1147.71430568506 -0.000094325629 -1147.71432238842 -0.000016703355 -1147.71433100470 -0.000008616287 -1147.71433107892 -0.000000074219 -1147.71433111200 -0.000000033079 -1147.71433111229 -0.000000000290 -1147.71433111246 -0.000000000168 -1147.71433111 9 1.143630020732e+03 -5.657869021042e+03 1.884234578079e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322783408 LenY= 11321872338 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. PT4525.300S Tue Nov 5 14:43:40 2024 -19.16988 -19.13619 -19.13466 -19.13406 -19.13395 -19.13232 -19.13093 -19.13030 -19.13010 -19.12801 -19.12628 -19.12606 -19.12191 -19.11982 -19.11340 -1.07502 -1.03357 -1.03146 -1.02680 -1.02538 -1.02308 -1.02036 -1.01590 -1.01514 -1.01004 -1.00769 -1.00381 -1.00262 -0.99850 -0.99273 -0.57026 -0.56442 -0.55209 -0.55005 -0.54573 -0.54268 -0.54171 -0.54020 -0.53996 -0.53939 -0.53703 -0.53270 -0.53094 -0.53043 -0.52228 -0.52169 -0.44951 -0.44276 -0.43878 -0.43677 -0.42881 -0.42138 -0.41055 -0.40805 -0.40339 -0.39615 -0.39397 -0.38664 -0.38466 -0.38146 -0.36691 -0.34078 -0.33729 -0.33633 -0.33540 -0.33275 -0.33200 -0.33023 -0.32974 -0.32894 -0.32696 -0.32568 -0.32341 -0.32078 -0.31715 -0.00498 0.01944 0.02577 0.03748 0.05216 0.05555 0.06272 0.07126 0.07685 0.08560 0.08995 0.09928 0.10653 0.11123 0.11430 0.11761 0.12085 0.12217 0.13047 0.13512 0.14014 0.14440 0.14781 0.15132 0.15475 0.15947 0.16399 0.16720 0.17131 0.17536 0.17645 0.18680 0.18751 0.18954 0.19569 0.19788 0.20005 0.20390 0.21290 0.21462 0.21624 0.21706 0.22535 0.22834 0.23326 0.23814 0.23975 0.24371 0.24790 0.25095 0.25139 0.25550 0.25986 0.26458 0.26818 0.26949 0.27451 0.27784 0.28078 0.28284 0.28791 0.29071 0.29131 0.29463 0.29639 0.30198 0.30461 0.30630 0.30899 0.31473 0.32121 0.32846 0.33480 0.33851 0.34634 0.36361 0.36670 0.39598 0.40250 0.41257 0.41565 0.42167 0.42836 0.43562 0.44348 0.45382 0.45841 0.46882 0.47353 0.47782 0.48606 0.49264 0.49768 0.50012 0.50268 0.51009 0.51594 0.51863 0.52542 0.52941 0.53685 0.53919 0.54490 0.55293 0.55614 0.56170 0.56285 0.56723 0.57272 0.57938 0.58200 0.58930 0.59249 0.59484 0.59811 0.60356 0.60808 0.61222 0.61946 0.62426 0.63545 0.63931 0.64988 0.65034 0.65431 0.66571 0.67768 0.68824 0.69064 0.69554 0.70653 0.70958 0.71769 0.72224 0.73105 0.73679 0.74635 0.75465 0.76534 0.77207 0.78285 0.78647 0.79525 0.80267 0.80376 0.81243 0.81437 0.81830 0.82694 0.82727 0.83320 0.83965 0.84650 0.85083 0.85478 0.86006 0.86244 0.86492 0.87252 0.87782 0.88009 0.88805 0.89300 0.89499 0.90331 0.90419 0.90734 0.91322 0.91641 0.92278 0.92551 0.93022 0.93129 0.94086 0.94443 0.94748 0.95246 0.95556 0.96027 0.96476 0.97231 0.97420 0.97857 0.98530 0.98813 0.99587 0.99930 1.00170 1.00663 1.01177 1.02086 1.02178 1.02527 1.03440 1.03861 1.03990 1.04478 1.04711 1.05095 1.06312 1.06944 1.07289 1.07491 1.07813 1.08188 1.08932 1.09196 1.09843 1.09968 1.10689 1.11012 1.11495 1.12117 1.12730 1.12945 1.13281 1.13998 1.14526 1.15206 1.15348 1.16419 1.17068 1.17643 1.18247 1.18462 1.19310 1.19494 1.19839 1.20317 1.21741 1.22196 1.22723 1.23110 1.23851 1.24100 1.24947 1.25339 1.26306 1.26476 1.27477 1.28155 1.28405 1.29047 1.29470 1.29786 1.30681 1.31105 1.32241 1.32706 1.32793 1.33940 1.34288 1.35437 1.36109 1.36300 1.36944 1.37886 1.38140 1.39076 1.40310 1.40798 1.41697 1.41722 1.43218 1.44184 1.44888 1.45141 1.45767 1.47257 1.48184 1.48764 1.49059 1.50354 1.51338 1.52024 1.52527 1.53677 1.54707 1.55203 1.55383 1.55909 1.56685 1.56768 1.57500 1.57735 1.58743 1.59259 1.59560 1.60250 1.61490 1.61951 1.63248 1.63505 1.64557 1.65768 1.67322 1.67743 1.68773 1.70238 1.71103 1.72544 1.73657 1.74849 1.75176 1.76071 1.77328 1.78846 1.79459 1.80780 1.82992 1.83693 1.83963 1.85269 1.86877 1.88138 1.89188 1.91019 1.91659 1.93515 1.95026 1.98575 2.01420 2.03371 2.04366 2.05836 2.08212 2.08976 2.11186 2.12654 2.14116 2.15329 2.16438 2.18073 2.19128 2.21126 2.23434 2.24062 2.24921 2.27618 2.28578 2.29038 2.31065 2.31844 2.32435 2.34130 2.35668 2.36071 2.38958 2.40685 2.44638 2.71148 2.72191 2.72720 2.73964 2.74965 2.75391 2.76139 2.76550 2.78239 2.78986 2.80079 2.82238 2.82648 2.83790 2.84544 2.85793 2.86650 2.87673 2.89279 2.90339 2.91479 2.93222 2.94229 2.96407 2.97028 2.97899 3.01299 3.03392 3.05759 3.06519 3.09116 3.11923 3.13843 3.15108 3.15320 3.16374 3.18138 3.18687 3.19918 3.20997 3.21603 3.22065 3.23984 3.24810 3.25902 3.26736 3.27739 3.28393 3.28883 3.29582 3.30889 3.31262 3.32500 3.32914 3.33680 3.34089 3.34682 3.35151 3.35463 3.36140 3.36768 3.37261 3.37883 3.38558 3.39675 3.40211 3.40608 3.41174 3.42274 3.42669 3.42936 3.43679 3.44191 3.44743 3.45613 3.45990 3.46519 3.46930 3.47945 3.48385 3.49030 3.49616 3.50072 3.50832 3.51135 3.51656 3.52181 3.52609 3.53118 3.53819 3.55524 3.55884 3.57310 3.58017 3.58621 3.59270 3.60693 3.61243 3.62246 3.62436 3.62761 3.64063 3.64672 3.66658 3.68479 3.71025 3.80598 3.80726 3.83066 3.84113 3.84368 3.86153 3.87006 3.88194 3.89658 3.92073 3.93234 3.96107 3.97131 4.00244 4.01296 4.01723 4.02024 4.02611 4.02903 4.04649 4.05479 4.05837 4.06280 4.08998 4.10670 4.12073 4.13857 4.14287 4.14557 4.15296 4.16803 4.18211 4.18966 4.19658 4.20761 4.21465 4.23097 4.23463 4.23922 4.24929 4.25845 4.26861 4.28078 4.29139 4.30555 4.31395 4.31667 4.32337 4.34514 4.35157 4.36032 4.36699 4.38546 4.38939 4.39758 4.40672 4.41868 4.42465 4.42858 4.45776 4.47273 4.50530 4.63171 4.63236 4.64019 4.64621 4.65063 4.66049 4.66176 4.67039 4.67255 4.69936 4.73203 4.74826 4.75968 4.77900 4.80047 4.82897 4.83733 4.83903 4.84487 4.85402 4.86320 4.86801 4.87898 4.88840 4.89159 4.89769 4.90775 4.92431 4.93170 4.96077 4.99276 5.04447 5.05239 5.06253 5.07032 5.09711 5.10082 5.11797 5.14228 5.15123 5.16464 5.16965 5.17746 5.18370 5.18836 5.19348 5.20252 5.21537 5.22369 5.22953 5.23904 5.24694 5.25942 5.26593 5.26914 5.27806 5.28012 5.29231 5.29623 5.30053 5.30161 5.30390 5.31183 5.32089 5.32631 5.33623 5.34266 5.34551 5.34821 5.36965 5.37103 5.37359 5.38060 5.38648 5.39129 5.39838 5.40163 5.41112 5.41342 5.41547 5.42500 5.42992 5.43369 5.44016 5.44698 5.45533 5.45591 5.45953 5.46654 5.46828 5.47287 5.48149 5.48755 5.49542 5.50054 5.51347 5.51875 5.53685 5.53982 5.54236 5.55231 5.56376 5.56614 5.57170 5.57440 5.57850 5.58571 5.58734 5.58813 5.59010 5.59183 5.59679 5.60210 5.60488 5.60945 5.61756 5.61954 5.62730 5.63836 5.64867 5.66063 5.66514 5.68923 5.69647 5.69748 5.71631 5.71888 5.72941 5.73199 5.73693 5.75102 5.75667 5.76283 5.78030 5.78436 5.78670 5.79228 5.82516 5.86030 5.87478 5.88240 5.89391 5.90511 5.91987 5.92887 5.94705 5.96364 5.97477 5.99408 6.02046 6.76170 6.77628 6.94018 6.94451 6.94721 6.95326 6.96606 6.97672 6.97945 6.98743 6.99123 6.99639 7.00045 7.00902 7.01340 7.02090 7.02688 7.02843 7.03543 7.04939 7.05186 7.05491 7.06675 7.08216 7.08702 7.11342 7.12981 7.13812 7.14739 7.15911 7.20415 14.37313 14.37740 14.38107 14.38888 14.39040 14.39305 14.39364 14.39569 14.39834 14.39997 14.40176 14.40393 14.40864 14.41101 14.41324 14.41726 14.41856 14.41990 14.42812 14.42961 14.43349 14.43669 14.44113 14.44383 14.44477 14.44691 14.45085 14.45748 14.45881 14.46056 14.46496 14.47087 14.47387 14.47960 14.48456 14.48666 14.49857 14.50660 14.51146 14.51933 14.52760 14.53682 14.53882 14.58210 14.59434 14.65363 14.66988 14.67133 14.67380 14.67490 14.67696 14.67962 14.68184 14.68526 14.68825 14.69436 14.71054 14.72402 14.74446 14.86157 14.89771 15.04000 15.04194 15.04449 15.04789 15.05208 15.05343 15.05870 15.06697 15.06941 15.07045 15.07815 15.07914 15.08896 15.09182 49.99818 50.00380 50.02241 50.03052 50.03353 50.03481 50.04284 50.05609 50.06017 50.06967 50.07653 50.08526 50.09271 50.11128 50.13497 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 43 44 45 46 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 O H H H H H -0.772009 0.453765 0.479401 -0.807597 0.495900 -0.894450 0.447989 0.297518 0.419762 -0.877916 0.438320 -0.761961 0.298670 -0.803053 0.310762 0.486141 -0.914283 0.628408 0.630172 -0.902411 0.432389 0.460950 -0.797244 0.303079 0.637054 -0.773453 0.355982 0.389714 -0.759384 0.299148 0.473023 -0.834194 0.303347 0.508194 -0.744559 0.292680 0.456382 -0.749865 0.435354 0.307228 -0.954823 0.468753 0.485596 0.546181 0.309541 0.495799 1.00000 0.2257 3.8397 0.2318 3.8533 -47.9974 -82.6288 -80.3599 8.5267 8.9135 15.5215 22.3313 -12.3001 -10.0312 8.5267 8.9135 15.5215 -72.9515 86.9565 -23.1562 -36.6785 103.5278 -39.4129 43.1001 -19.3473 92.6766 8.1805 -2195.8562 -2281.9484 -969.7354 160.5958 85.6864 -92.0301 79.3597 147.9467 86.4529 -755.1804 -564.3770 -584.4528 103.3246 -96.6563 72.2076 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GASCONES LAMSABHI 05-Nov-2024 0 Single Point 14H2OH3O CONF20 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.7143311 RMSD=3.362e-09 Dipole=-1.1718419,-0.8057707,0.5251117 Quadrupole=14.3113098,-17.2070208,2.8957109,-9.4238459,8.3177737,-3.476873 PG=C01 [X(H31O15)] 0 -3.2156720042 -0.2764208739 -2.0088496747 0 -1.5498492873 1.085974897 0.5974088105 0 -1.5296119601 -2.070600578 2.6477154316 0 2.9365747933 -1.4175669154 0.2914693442 0 3.2306072245 -0.6113986025 -0.2005656634 0 1.1045047483 1.5026776863 2.6285666178 0 0.2751640218 1.2100764838 2.1901782337 0 3.4985791428 -2.1439843627 -0.0051695954 0 1.5808260256 0.6619063945 2.7872226782 0 -1.0021264932 0.5289510484 1.1911218334 0 -1.5970206536 -0.1418161963 1.5884180312 0 -2.3139811076 -1.6746080708 2.1977309602 0 -3.0294273846 -1.6710378766 2.8448179804 0 2.0609093342 2.7235262153 0.4169179496 0 2.4748380209 3.5649952327 0.6451883371 0 0.7509910492 -2.1363356333 3.147527684 0 0.5877910322 0.3928038905 -2.6015103085 0 0.509529536 -0.2403043451 -1.7918323851 0 -0.196794905 0.1913195757 -3.2226539218 0 0.1798831425 2.6856240878 -1.5990502492 0 -0.7224649076 2.5598667865 -1.2353289467 0 0.7868112077 2.7585557709 -0.828241595 0 -0.0281340344 -2.7241115957 3.2639197625 0 -0.0830519041 -2.883443839 4.2142207222 0 0.4499398527 1.3488035876 -2.2232921756 0 -2.2070407542 -2.3232011831 -0.5324351753 0 -1.2635550045 -2.0923814752 -0.630289854 0 -2.3780889212 -2.1605931577 0.4170554295 0 2.173620619 -1.0694240231 2.8835865686 0 2.8951804687 -1.2440707956 3.5007816514 0 2.5418605074 -1.2311771681 1.9849891578 0 -1.4682191095 -0.0707655115 -4.0822518127 0 -1.3998735218 -0.907397708 -4.5597702225 0 -2.1722492788 -0.2044789044 -3.4030820152 0 3.4602660424 0.8734243574 -1.0774737223 0 2.9048297733 0.7724423597 -1.8618482929 0 3.0060963625 1.5618171816 -0.5419502408 0 -2.3546955554 1.9848567149 -0.7142317454 0 -2.7564757892 1.2339588994 -1.2090692089 0 -3.0766976431 2.5863310364 -0.4948827183 0 0.3402564979 -1.0957781255 -0.5497168982 0 1.2336168825 -1.330941972 -0.2136112884 0 -2.9259233846 -1.0426356679 -1.4503501144 0 -0.0655705658 -0.4932072429 0.1216300227 0 -4.1563402724 -0.4060742195 -2.1834349408 0 1.7694121126 2.3127588997 1.2715376457