Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 14H2OH3O CONF190 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:-1.2927,2.3696,1.6956;3.6935,-2.3519,-1.1818;-2.3582,-1.0515,-1.2822;-1.2655,-2.285,-1.7312;-1.4567,-2.8224,-2.5067;1.5237,2.1389,1.7569;.5796,2.3675,1.8312;-1.1401,-2.9127,-.981;1.5027,1.1758,1.61;2.8473,-2.7636,-1.3854;2.2599,-2.0138,-1.5967;-2.8599,-.3052,-.8814;-3.7877,-.5607,-.8976;-.8568,-3.8509,.4437;-.9397,-4.7957,.2762;-2.1496,-.3645,.7476;.4352,1.8018,-2.0796;-.4926,1.9874,-1.669;1.1519,2.3404,-1.4956;.9687,-.534,1.091;.0028,-.5188,1.2926;1.2726,-1.4386,1.2901;-1.6868,-.3504,1.6113;-1.9464,-1.1878,2.0601;.6257,.8111,-1.9459;.9485,-.6686,-1.586;.164,-1.2354,-1.7542;.9807,-.599,-.5964;-2.2855,-2.8165,2.5758;-1.7504,-2.9808,3.3583;-1.8089,-3.2685,1.8496;2.081,3.0175,-.7127;1.907,2.7272,.2205;1.8634,3.9782,-.7452;1.4661,5.6639,-.848;2.1886,6.1292,-.4145;1.5587,5.8997,-1.7767;-1.8363,2.241,-1.0418;-1.6681,2.3967,-.0895;-2.28,1.3681,-1.0651;1.6929,-3.2386,1.0135;2.2346,-3.8035,1.5735;-1.8744,2.8665,2.2797;2.1767,-3.147,.158;-1.5001,1.4269,1.8535;.0918,-3.7029,.6745; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6521560/Gau-403621.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6521560/" chk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF190/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 CONF190 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 1 1 1 1 2 3 3 4 4 4 6 6 6 8 10 10 11 12 12 14 14 14 16 17 17 17 18 19 20 20 20 21 22 23 23 24 25 26 26 29 29 32 32 34 35 35 38 38 41 41 41 7 39 43 45 10 4 12 5 8 27 7 9 33 14 11 44 26 13 16 15 31 46 23 18 19 25 38 32 21 22 28 23 41 24 45 29 26 27 28 30 31 33 34 35 36 37 39 40 42 44 46 1.8772 1.8244 0.9625 0.9781 0.9628 1.708 0.9845 0.9627 0.9862 1.7736 0.9742 0.9745 1.6893 1.7293 0.9757 1.726 1.8786 0.9625 1.7781 0.9631 1.795 0.9874 0.9799 1.0314 1.0699 1.0177 1.5044 1.391 0.9868 0.9748 1.6886 1.7277 1.869 0.9849 1.8034 1.7417 1.5567 0.9823 0.9926 0.9621 0.9792 0.9926 0.9856 1.735 0.9625 0.9626 0.9794 0.9795 0.9624 0.9871 1.7012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 39 39 43 3 3 3 5 5 8 7 7 9 1 2 2 11 3 3 13 8 8 8 15 15 31 18 18 19 21 21 22 20 16 16 16 21 21 24 11 11 11 25 25 27 24 24 30 19 19 33 34 34 36 18 18 39 22 22 22 42 42 44 1 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 7 10 10 10 12 12 12 14 14 14 14 14 14 17 17 17 20 20 20 22 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 32 32 32 35 35 35 38 38 38 41 41 41 41 41 41 45 39 43 45 43 45 45 5 8 27 8 27 27 9 33 33 6 11 44 44 13 16 16 15 31 46 31 46 46 19 25 25 22 28 28 41 21 24 45 24 45 45 25 27 28 27 28 28 30 31 31 33 34 34 36 37 37 39 40 40 42 44 46 44 46 46 23 106.0201 124.0242 101.4648 117.497 97.3921 105.7485 119.2014 109.9406 95.2608 106.4183 118.6874 106.5042 102.8545 101.9794 102.2421 164.0082 104.2599 104.3211 97.4903 106.4486 98.284 113.0548 112.0116 112.479 105.5783 114.139 105.6877 106.1318 107.1368 106.9356 107.0397 106.1245 102.2201 99.5663 158.9983 107.3248 105.3678 100.4537 105.0067 91.1205 143.5121 145.4945 98.2436 91.9077 110.0735 99.8166 103.716 106.9979 96.7357 104.6952 105.6493 107.9688 106.1034 105.7288 105.8464 104.115 106.1861 104.1488 104.0412 127.2866 98.5706 94.6291 106.4363 119.0464 108.2952 161.8286 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 4 4 10 12 17 17 20 23 17 4 20 14 6 32 1 10 14 4 4 10 12 17 17 20 23 17 4 20 14 6 32 1 10 14 3 8 11 16 18 19 21 24 25 27 28 31 33 34 39 44 46 3 8 11 16 18 19 21 24 25 27 28 31 33 34 39 44 46 12 14 26 23 38 32 23 29 26 26 26 29 32 35 38 41 41 12 14 26 23 38 32 23 29 26 26 26 29 32 35 38 41 41 6 1 14 2 3 1 4 2 1 1 2 3 2 1 2 1 1 6 1 14 2 3 1 4 2 1 1 2 3 2 1 2 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 169.4563 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.5163 168.202 176.4532 179.4839 179.1636 181.3381 171.0568 175.1105 173.2774 180.9424 173.6003 177.5862 180.451 172.0616 170.8102 173.2892 184.2578 182.1637 171.9896 175.9383 178.7067 178.9146 184.7004 186.7525 183.5991 171.5504 177.1947 186.0525 175.9687 181.5623 173.6296 177.232 183.1357 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 39 43 45 7 7 43 43 45 45 7 39 43 5 5 8 8 27 27 3 3 3 5 5 5 27 27 27 3 3 3 5 5 5 8 8 8 9 33 7 7 9 9 2 2 2 44 44 44 2 2 2 11 11 11 3 3 3 13 13 13 8 8 15 15 46 46 8 8 8 15 15 15 31 31 31 18 18 18 19 19 19 18 18 25 25 19 19 25 25 22 22 22 28 28 28 21 28 21 21 21 22 22 22 20 20 20 16 16 21 21 45 45 16 21 24 19 19 33 33 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 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 22 22 22 23 23 23 23 23 23 23 23 23 32 32 32 32 7 7 7 38 38 38 38 38 38 45 45 45 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 26 26 26 26 26 26 26 26 26 7 7 32 32 32 32 26 26 26 26 26 26 41 41 41 41 41 41 23 23 23 23 23 23 29 29 29 29 29 29 41 41 41 41 41 41 41 41 41 26 26 26 26 26 26 32 32 32 32 38 38 38 38 23 23 23 23 23 23 22 22 26 26 26 26 26 26 41 41 41 29 29 29 29 29 29 45 45 45 35 35 35 35 6 6 6 18 40 18 40 18 40 23 23 23 13 16 13 16 13 16 15 31 46 15 31 46 15 31 46 11 25 28 11 25 28 11 25 28 1 1 19 34 19 34 25 27 28 25 27 28 22 42 46 22 42 46 21 24 45 21 24 45 24 30 24 30 24 30 22 42 44 22 42 44 22 42 44 11 27 28 11 27 28 33 34 33 34 39 40 39 40 16 24 45 16 24 45 41 41 11 25 27 11 25 27 42 44 46 30 31 30 31 30 31 1 1 1 36 37 36 37 -58.8357 160.5019 42.3982 8.5548 115.6225 154.5713 -98.361 -94.5452 12.5226 -75.4107 32.6645 154.0179 44.0147 159.6963 -80.4308 35.2507 171.3018 -73.0166 131.4102 0.2752 -113.6442 -0.4529 -131.5879 114.4927 -128.5588 100.3062 -13.6132 165.2081 -31.3417 72.2775 -66.0307 97.4195 -158.9614 53.4898 -143.06 -39.4409 -24.1001 81.609 -56.1406 57.6914 49.488 163.32 30.9652 -177.9136 -74.3731 135.3561 -73.5227 30.0179 74.29 -58.5203 170.0603 -31.6734 -164.4838 64.0968 44.6303 -66.9345 138.0491 156.9883 45.4235 -109.5929 -39.1837 -147.2542 -168.9188 83.0107 74.1628 -33.9077 62.9128 -159.7682 -36.7833 -178.0885 -40.7695 82.2154 -54.6605 82.6585 -154.3566 -168.7213 43.8255 -64.0918 -55.8361 156.7107 48.7933 53.043 -60.0688 -60.9971 -174.109 -29.1761 -138.4506 84.9176 -24.357 -103.9549 8.4547 155.2668 0.5933 113.0029 -100.185 90.9779 -14.8153 -134.6309 77.601 -35.7555 -25.994 -173.762 72.8814 163.5647 45.244 -64.0672 169.8449 63.3036 59.4358 -47.1054 -53.3596 -159.9009 -49.1171 58.7301 176.2439 -171.7009 -61.6601 75.4008 -174.5584 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1458.8592302761 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= 1.18D-04 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Berny optimization. local minimum Step number 36 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.00079 0.00166 0.00247 0.00270 0.00320 0.00354 0.00411 0.00451 0.00490 0.00540 0.00555 0.00645 0.00763 0.00800 0.00873 0.00985 0.01068 0.01204 0.01237 0.01377 0.01444 0.01629 0.01725 0.01743 0.01829 0.02030 0.02123 0.02292 0.02594 0.02863 0.02901 0.02990 0.03068 0.03184 0.03363 0.03457 0.03529 0.03735 0.03839 0.03963 0.04123 0.04141 0.04275 0.04298 0.04353 0.04434 0.04569 0.04640 0.04800 0.04942 0.05125 0.05183 0.05328 0.05355 0.05406 0.05548 0.05638 0.05764 0.05891 0.06034 0.06165 0.06260 0.06334 0.06588 0.06630 0.06711 0.06801 0.06887 0.06993 0.07065 0.07110 0.07133 0.07332 0.07404 0.07580 0.07605 0.07844 0.07953 0.08290 0.08353 0.08430 0.08785 0.09223 0.09355 0.09595 0.09869 0.09942 0.10186 0.10443 0.10858 0.11111 0.11412 0.12470 0.12861 0.14403 0.14862 0.15964 0.17479 0.18766 0.30406 0.35806 0.40015 0.40630 0.42954 0.43431 0.44162 0.46127 0.47145 0.47629 0.47784 0.48274 0.48881 0.49560 0.49970 0.50279 0.50305 0.50725 0.51607 0.51677 0.52073 0.53761 0.54341 0.54822 0.54904 0.54934 0.54946 0.54980 0.55022 0.55112 0.55317 0.55807 -2.95634731e-08 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 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 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 3.49898 3.44048 1.82395 1.85480 1.82427 3.31074 1.86101 1.82399 1.86398 3.37731 1.84880 1.84968 3.29101 3.33653 1.85314 3.34309 3.48690 1.82354 3.40627 1.82520 3.40009 1.86444 1.85413 1.94732 1.96910 1.92590 2.88108 2.80400 1.86208 1.84800 3.24679 3.34996 3.47184 1.85747 3.40131 3.38382 2.96727 1.85895 1.87464 1.82386 1.85680 1.86979 1.85713 3.37217 1.82561 1.82579 1.85531 1.85580 1.82349 1.86436 3.29701 1.83656 2.14754 1.79191 2.07626 1.67733 1.85265 2.10452 1.90006 1.65265 1.85904 2.08904 1.83632 1.79305 1.79462 1.81696 2.87773 1.83386 1.93160 1.71043 1.86003 1.77015 2.03735 1.93968 2.01610 1.86117 1.93835 1.84429 1.85201 1.87273 1.85762 1.86606 1.86539 1.80089 1.72623 2.82071 1.86439 1.84123 1.81035 1.76745 1.57786 2.50715 2.48187 1.74982 1.61371 1.93340 1.74979 1.81198 1.95126 1.68772 1.83573 1.81494 1.91763 1.85297 1.92779 1.93528 1.82747 1.86945 1.83077 1.82520 2.23284 1.74954 1.56903 1.86462 2.09348 1.91285 2.80246 2.93930 2.99410 2.93085 3.05544 3.11703 3.11097 3.15371 2.96929 3.03853 3.02508 3.13410 3.00739 3.08425 3.12745 3.00337 2.94362 3.01089 3.20021 3.17684 3.04903 3.06879 3.12619 3.10029 3.24387 3.25875 3.18512 2.98219 3.09313 3.18251 3.05796 3.16344 3.03453 3.02959 3.18157 -1.03531 2.78919 0.71052 0.08515 1.97597 2.61547 -1.77690 -1.72832 0.16250 -1.30684 0.56317 2.70196 0.64557 2.77038 -1.53575 0.58905 2.88988 -1.26850 2.25924 0.00987 -2.00912 -0.06247 -2.31184 1.95235 -2.31035 1.72345 -0.29554 2.87030 -0.58581 1.23509 -1.12970 1.69737 -2.76491 0.94657 -2.50954 -0.68863 -0.37415 1.50938 -0.99187 1.01858 0.86068 2.87114 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0.00008 0.00022 0.00017 0.00010 0.00024 0.00009 0.00001 0.00015 -0.00005 0.00003 0.00010 -0.00031 -0.00022 -0.00015 -0.00025 -0.00017 -0.00010 -0.00006 -0.00017 -0.00021 -0.00020 -0.00021 -0.00021 0.00013 0.00050 0.00048 -0.00009 0.00027 0.00025 -0.00061 -0.00054 -0.00042 -0.00050 -0.00044 -0.00032 0.00009 0.00004 0.00004 -0.00010 -0.00015 -0.00015 0.00002 -0.00009 -0.00011 -0.00021 -0.00012 -0.00022 -0.00012 -0.00007 -0.00007 0.00001 0.00007 0.00006 0.00003 0.00008 0.00008 0.00020 -0.00006 -0.00010 0.00019 -0.00008 -0.00011 0.00012 0.00020 0.00008 0.00016 -0.00008 -0.00007 -0.00001 -0.00001 -0.00016 -0.00008 0.00003 -0.00025 -0.00017 -0.00007 -0.00039 -0.00025 -0.00006 0.00010 0.00004 -0.00012 0.00004 -0.00002 0.00044 0.00055 0.00038 0.00006 -0.00002 0.00002 -0.00006 -0.00005 -0.00013 0.00008 0.00006 0.00015 0.00045 0.00045 0.00041 0.00041 3.49913 3.44039 1.82396 1.85479 1.82428 3.31073 1.86102 1.82399 1.86399 3.37719 1.84880 1.84968 3.29098 3.33650 1.85316 3.34320 3.48679 1.82354 3.40628 1.82520 3.40011 1.86446 1.85412 1.94734 1.96908 1.92588 2.88095 2.80407 1.86209 1.84800 3.24694 3.34990 3.47194 1.85747 3.40158 3.38373 2.96731 1.85897 1.87463 1.82387 1.85681 1.86981 1.85715 3.37204 1.82561 1.82579 1.85532 1.85580 1.82350 1.86436 3.29683 1.83652 2.14762 1.79189 2.07625 1.67732 1.85262 2.10439 1.90026 1.65254 1.85903 2.08907 1.83636 1.79307 1.79457 1.81686 2.87759 1.83381 1.93140 1.71045 1.86001 1.77003 2.03724 1.93979 2.01598 1.86116 1.93841 1.84430 1.85197 1.87267 1.85766 1.86614 1.86537 1.80078 1.72619 2.82068 1.86440 1.84128 1.81018 1.76749 1.57783 2.50725 2.48177 1.74994 1.61354 1.93347 1.74981 1.81198 1.95133 1.68788 1.83572 1.81492 1.91764 1.85293 1.92776 1.93535 1.82749 1.86944 1.83081 1.82520 2.23283 1.74942 1.56923 1.86463 2.09329 1.91299 2.80248 2.93944 2.99400 2.93105 3.05544 3.11692 3.11088 3.15376 2.96933 3.03855 3.02515 3.13422 3.00735 3.08424 3.12764 3.00351 2.94355 3.01090 3.20022 3.17681 3.04883 3.06892 3.12615 3.10035 3.24379 3.25872 3.18510 2.98223 3.09316 3.18263 3.05806 3.16319 3.03450 3.02949 3.18149 -1.03511 2.78935 0.71069 0.08516 1.97604 2.61556 -1.77676 -1.72829 0.16258 -1.30696 0.56300 2.70177 0.64588 2.77049 -1.53552 0.58909 2.89007 -1.26851 2.25940 0.00995 -2.00890 -0.06229 -2.31175 1.95259 -2.31027 1.72346 -0.29539 2.87024 -0.58578 1.23519 -1.13001 1.69715 -2.76506 0.94632 -2.50970 -0.68873 -0.37420 1.50922 -0.99208 1.01838 0.86047 2.87093 0.39061 2.99727 -1.47419 2.34312 -1.33341 0.47832 1.40998 -0.95216 2.99647 -0.47474 -2.83687 1.11176 0.74833 -1.11779 2.37577 2.77165 0.90554 -1.88410 -0.69868 -2.68523 -2.92437 1.37227 1.33752 -0.64903 1.15304 -2.78678 -0.58996 -3.05217 -0.70881 1.48801 -0.96420 1.37917 -2.70720 -2.88312 0.83095 -1.05827 -0.91722 2.79686 0.90764 0.89514 -1.07869 -1.07774 -3.05157 -0.49531 -2.42326 1.49172 -0.43623 -1.75572 0.17780 2.71428 0.06503 1.99855 -1.74815 1.85690 -0.00671 -2.41599 1.34567 -0.65461 -0.50531 -3.02684 1.25607 2.66779 0.55733 -1.36112 3.00590 1.12389 1.10872 -0.77328 -0.69213 -2.57414 -0.83003 1.04507 2.96207 -2.83551 -0.81476 1.50154 -2.76088 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.001168 0.000179 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.467262e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 1 2 3 3 4 4 4 6 6 6 8 10 10 11 12 12 14 14 14 16 17 17 17 18 19 20 20 20 21 22 23 23 24 25 26 26 29 29 32 32 34 35 35 38 38 41 41 41 7 39 43 45 10 4 12 5 8 27 7 9 33 14 11 44 26 13 16 15 31 46 23 18 19 25 38 32 21 22 28 23 41 24 45 29 26 27 28 30 31 33 34 35 36 37 39 40 42 44 46 1.8516 1.8206 0.9652 0.9815 0.9654 1.752 0.9848 0.9652 0.9864 1.7872 0.9783 0.9788 1.7415 1.7656 0.9806 1.7691 1.8452 0.965 1.8025 0.9659 1.7993 0.9866 0.9812 1.0305 1.042 1.0191 1.5246 1.4838 0.9854 0.9779 1.7181 1.7727 1.8372 0.9829 1.7999 1.7906 1.5702 0.9837 0.992 0.9651 0.9826 0.9895 0.9828 1.7845 0.9661 0.9662 0.9818 0.982 0.965 0.9866 1.7447 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 39 39 43 3 3 3 5 5 8 7 7 9 1 2 2 11 3 3 13 8 8 8 15 15 31 18 18 19 21 21 22 20 16 16 16 21 21 24 11 11 11 25 25 27 24 24 30 19 19 33 34 34 36 18 18 39 22 22 22 42 42 44 1 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 7 10 10 10 12 12 12 14 14 14 14 14 14 17 17 17 20 20 20 22 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 32 32 32 35 35 35 38 38 38 41 41 41 41 41 41 45 39 43 45 43 45 45 5 8 27 8 27 27 9 33 33 6 11 44 44 13 16 16 15 31 46 31 46 46 19 25 25 22 28 28 41 21 24 45 24 45 45 25 27 28 27 28 28 30 31 31 33 34 34 36 37 37 39 40 40 42 44 46 44 46 46 23 105.2271 123.0449 102.6689 118.9608 96.1039 106.1492 120.5801 108.8652 94.6897 106.5149 119.693 105.2133 102.734 102.824 104.1039 164.8818 105.0722 110.6723 98.0003 106.572 101.4222 116.7315 111.1355 115.5138 106.6373 111.0595 105.6702 106.1126 107.2996 106.434 106.9174 106.8789 103.1831 98.9058 161.6146 106.8217 105.4946 103.7253 101.2672 90.405 143.6489 142.2007 100.2573 92.4588 110.7758 100.2556 103.8186 111.7992 96.6995 105.1793 103.9885 109.8724 106.1672 110.4543 110.8835 104.7065 107.1117 104.8956 104.5762 127.9322 100.2413 89.8986 106.8348 119.9476 109.5981 160.569 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 10 12 17 17 20 23 17 4 20 14 6 32 1 10 14 4 4 10 12 17 17 20 23 17 4 20 14 6 32 1 10 3 8 11 16 18 19 21 24 25 27 28 31 33 34 39 44 46 3 8 11 16 18 19 21 24 25 27 28 31 33 34 39 44 12 14 26 23 38 32 23 29 26 26 26 29 32 35 38 41 41 12 14 26 23 38 32 23 29 26 26 26 29 32 35 38 41 6 1 14 2 3 1 4 2 1 1 2 3 2 1 2 1 1 6 1 14 2 3 1 4 2 1 1 2 3 2 1 2 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 168.4096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.549 167.9251 175.0637 178.5926 178.2455 180.6942 170.1278 174.0947 173.3243 179.5704 172.3109 176.7148 179.1896 172.0805 168.6572 172.5115 183.3587 182.0193 174.6965 175.8288 179.1176 177.6336 185.8602 186.7128 182.4942 170.8666 177.223 182.3445 175.2084 181.2516 173.8659 173.5827 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 39 43 45 7 7 43 43 45 45 7 39 43 5 5 8 8 27 27 3 3 3 5 5 5 27 27 27 3 3 3 5 5 5 8 8 8 9 33 7 7 9 9 2 2 2 44 44 44 2 2 2 11 11 11 3 3 3 13 13 13 8 8 15 15 46 46 8 8 8 15 15 15 31 31 31 18 18 18 19 19 19 18 18 25 25 19 19 25 25 22 22 22 28 28 28 21 28 21 21 21 22 22 22 20 20 20 16 16 21 21 45 45 16 21 24 19 19 33 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 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 22 22 22 23 23 23 23 23 23 23 23 23 32 32 32 7 7 7 38 38 38 38 38 38 45 45 45 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 26 26 26 26 26 26 26 26 26 7 7 32 32 32 32 26 26 26 26 26 26 41 41 41 41 41 41 23 23 23 23 23 23 29 29 29 29 29 29 41 41 41 41 41 41 41 41 41 26 26 26 26 26 26 32 32 32 32 38 38 38 38 23 23 23 23 23 23 22 22 26 26 26 26 26 26 41 41 41 29 29 29 29 29 29 45 45 45 35 35 35 6 6 6 18 40 18 40 18 40 23 23 23 13 16 13 16 13 16 15 31 46 15 31 46 15 31 46 11 25 28 11 25 28 11 25 28 1 1 19 34 19 34 25 27 28 25 27 28 22 42 46 22 42 46 21 24 45 21 24 45 24 30 24 30 24 30 22 42 44 22 42 44 22 42 44 11 27 28 11 27 28 33 34 33 34 39 40 39 40 16 24 45 16 24 45 41 41 11 25 27 11 25 27 42 44 46 30 31 30 31 30 31 1 1 1 36 37 36 -59.3189 159.8089 40.7097 4.8789 113.2145 149.8553 -101.8091 -99.0253 9.3103 -74.8766 32.2674 154.811 36.9887 158.7309 -87.9921 33.7501 165.5779 -72.68 129.4451 0.5653 -115.1143 -3.5791 -132.4589 111.8614 -132.3735 98.7467 -16.933 164.4558 -33.5646 70.7655 -64.7273 97.2523 -158.4176 54.2346 -143.7859 -39.4558 -21.4369 86.4812 -56.8299 58.3606 49.3136 164.5041 22.3726 171.7025 -84.4921 134.256 -76.4141 27.3913 80.8203 -54.5235 171.7095 -27.1716 -162.5155 63.7175 42.8707 -64.0465 136.1193 158.8092 51.892 -107.9422 -40.0326 -153.8473 -167.5478 78.6375 76.6409 -37.1738 66.0712 -159.6669 -33.7983 -174.8774 -40.6155 85.2531 -55.2461 79.0158 -155.1156 -165.2024 47.6137 -60.6284 -52.5636 160.2524 52.0103 51.281 -61.8154 -61.7545 -174.8509 -28.3749 -138.8385 85.4698 -24.9939 -100.5864 10.192 155.5153 3.7402 114.5186 -100.1581 106.4147 -0.3706 -138.4224 77.0954 -37.5086 -28.9453 -173.4275 71.9685 152.8282 31.9014 -78.008 172.2218 64.3956 63.5238 -44.3024 -39.6534 -147.4796 -47.5613 59.8744 169.7053 -162.4885 -46.7078 86.0087 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0493681298 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 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:-1.2927,2.3696,1.6956;3.6935,-2.3518,-1.1818;-2.3582,-1.0515,-1.2822;-1.2655,-2.285,-1.7312;-1.4567,-2.8224,-2.5067;1.5237,2.1389,1.7569;.5796,2.3675,1.8312;-1.1401,-2.9127,-.981;1.5026,1.1758,1.61;2.8473,-2.7636,-1.3854;2.2599,-2.0138,-1.5967;-2.8599,-.3052,-.8814;-3.7877,-.5607,-.8976;-.8568,-3.8509,.4437;-.9397,-4.7957,.2762;-2.1495,-.3645,.7476;.4352,1.8018,-2.0796;-.4926,1.9874,-1.669;1.1519,2.3404,-1.4956;.9687,-.534,1.091;.0028,-.5188,1.2926;1.2726,-1.4386,1.2901;-1.6869,-.3504,1.6113;-1.9464,-1.1878,2.0601;.6257,.8111,-1.9459;.9485,-.6686,-1.586;.164,-1.2354,-1.7542;.9807,-.599,-.5964;-2.2855,-2.8165,2.5758;-1.7504,-2.9808,3.3583;-1.8089,-3.2685,1.8496;2.081,3.0175,-.7126;1.907,2.7272,.2205;1.8634,3.9782,-.7452;1.4661,5.664,-.848;2.1886,6.1292,-.4145;1.5587,5.8997,-1.7767;-1.8363,2.241,-1.0418;-1.6681,2.3967,-.0895;-2.28,1.3681,-1.0651;1.6929,-3.2386,1.0135;2.2346,-3.8036,1.5735;-1.8744,2.8665,2.2797;2.1767,-3.147,.158;-1.5001,1.4269,1.8535;.0918,-3.7029,.6745; 0.000000 7.445362 0.000000 4.659029 6.190626 0.000000 5.780052 4.989745 1.707967 0.000000 6.681569 5.338639 2.334159 0.962686 0.000000 2.826476 5.788835 5.872286 6.286254 7.188568 0.000000 1.877187 6.406771 5.478458 6.143348 7.063936 0.974218 0.000000 5.923720 4.870143 2.244674 0.986170 1.560759 6.333291 6.224670 0.000000 3.040785 5.003829 5.313370 5.550075 6.456840 0.974456 1.523507 5.514839 0.000000 7.278886 0.962791 5.480827 4.154971 4.448064 5.971642 6.466640 4.010651 5.128322 0.000000 6.532532 1.530261 4.727730 3.538310 3.910853 5.388252 5.811155 3.570266 4.585837 0.975682 0.000000 4.031319 6.872096 0.984541 2.680293 3.308635 5.670080 5.131423 3.125198 5.237571 6.234592 5.444519 0.000000 4.640696 7.697883 1.559604 3.167013 3.624715 6.522626 5.923988 3.542459 6.106643 7.008188 6.258876 0.962496 0.000000 6.360196 5.059153 3.615207 2.711021 3.181606 6.577927 6.531235 1.729305 5.674085 4.271897 4.153597 4.282600 4.605979 0.000000 7.313039 5.437297 4.296463 3.231010 3.450412 7.506583 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0.3630186 0.1968935 0.1744865 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= 524 524 524 524 524 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= 1.24D-04 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= 522 522 522 522 522 MxSgAt= 46 MxSgA2= 46. 1 -2.79015080e+00 2.46926249e-01 2.40128264e-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 0.002423593 0.001342798 -0.001751031 0.003416199 0.000628405 0.000029977 0.000563788 -0.001591408 -0.000705206 0.000678396 0.001445321 -0.000638073 -0.000550735 -0.001322827 -0.002269306 0.002422032 0.001523366 0.001180071 -0.003472772 0.000787082 0.000411549 0.000214563 -0.001178701 0.001216599 -0.000233140 -0.003848277 -0.000503353 0.000063004 -0.002273817 -0.000501823 -0.003161042 0.002829105 -0.000841379 0.000439666 0.002241858 0.000428356 -0.002534103 -0.000245713 -0.000243158 -0.001862671 0.001562508 0.000308517 -0.000629511 -0.002620165 -0.000417348 -0.001061324 0.000384973 -0.001697051 -0.000573879 0.000572575 -0.001091329 0.002121272 -0.000380181 -0.000923474 -0.001744849 -0.001536264 -0.001952655 0.001686044 0.001836348 0.000976162 -0.000897428 0.000364133 0.000730298 0.000330682 -0.002013206 -0.000049732 0.000465878 0.001635253 0.001543627 -0.000097212 0.000170780 -0.000228178 0.000004460 0.000768388 -0.000186908 0.001837471 -0.001349457 -0.001004494 -0.000943689 -0.000635069 -0.000223667 0.000066853 0.000039110 0.000320048 -0.003023761 0.000660532 0.000250655 0.001256917 -0.000781395 0.003289162 0.001861154 -0.001465204 -0.002380038 0.002578592 0.001225499 0.000944111 0.000225678 0.000001528 0.000198670 0.000426569 0.000233375 0.000044426 -0.002051216 -0.001510895 0.001232494 0.002564020 0.002239205 0.002640353 -0.000606765 0.000943011 -0.004075205 -0.001492144 0.001795291 -0.000903574 0.000287847 0.000699717 0.002228983 -0.001290286 -0.002067686 0.000261537 -0.001080488 0.001719872 0.000879171 0.001221769 -0.001690847 0.001820030 -0.001410261 0.001857803 0.001623875 0.000751953 -0.000223065 -0.000820162 -0.000451083 -0.002953684 0.000462884 0.001259961 0.000180024 0.000385588 0.004075205 0.001503252 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1147.67082356305 -1147.67082401005 -0.000000446999 -1147.67082401243 -0.000000002380 -1147.67082401450 -0.000000002069 -1147.67082401462 -0.000000000120 -1147.67082401 5 1.143717765951e+03 -5.590307083425e+03 1.850808541168e+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) PT45144S Tue Nov 5 14:37:21 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 -0.716340 0.312454 0.422521 -0.747312 0.350049 -0.668594 0.339290 0.396498 0.345346 -0.699674 0.385756 -0.767724 0.351436 -0.727917 0.342577 0.395575 -0.717343 0.477373 0.522841 -0.774964 0.403212 0.385594 -0.858359 0.476516 0.474149 -0.844776 0.441038 0.436488 -0.721696 0.313991 0.403283 -0.845455 0.426533 0.454908 -0.641806 0.328256 0.325960 -0.699012 0.364670 0.382519 -0.766406 0.355322 0.354789 0.424394 0.377060 0.426981 1.00000 -19.16743 -19.14006 -19.13592 -19.13568 -19.13428 -19.13416 -19.13370 -19.12874 -19.12821 -19.12675 -19.12570 -19.12349 -19.12210 -19.12065 -19.11599 -1.07260 -1.03685 -1.03017 -1.02925 -1.02718 -1.02483 -1.02045 -1.01819 -1.01540 -1.01248 -1.00895 -1.00650 -1.00243 -0.99947 -0.99342 -0.56660 -0.56552 -0.55313 -0.55078 -0.54852 -0.54300 -0.54121 -0.54007 -0.53799 -0.53631 -0.53525 -0.53447 -0.53348 -0.53042 -0.52576 -0.52039 -0.44633 -0.44163 -0.43903 -0.43221 -0.42334 -0.41801 -0.41479 -0.40750 -0.40422 -0.40338 -0.39454 -0.39134 -0.38634 -0.38342 -0.37191 -0.33730 -0.33626 -0.33562 -0.33526 -0.33290 -0.33155 -0.33114 -0.32929 -0.32776 -0.32720 -0.32552 -0.32404 -0.31960 -0.31591 -0.00368 0.01863 0.03045 0.03852 0.04059 0.06256 0.06478 0.07144 0.07362 0.08269 0.09462 0.10199 0.10433 0.10968 0.11180 0.11341 0.11840 0.12656 0.12970 0.13507 0.13788 0.14399 0.15019 0.15063 0.15467 0.15786 0.16243 0.16587 0.16914 0.17279 0.17543 0.18254 0.18409 0.18875 0.19263 0.19966 0.20240 0.20405 0.21231 0.21498 0.21809 0.22214 0.22837 0.22972 0.23163 0.23837 0.23861 0.24201 0.24724 0.25162 0.25367 0.25722 0.26252 0.26263 0.26511 0.26885 0.27246 0.27647 0.27903 0.28191 0.28431 0.28582 0.28780 0.28882 0.29477 0.29832 0.30319 0.30798 0.31550 0.32072 0.32531 0.33095 0.33709 0.34281 0.35546 0.36415 0.37796 0.38498 0.39355 0.41181 0.42336 0.43018 0.45136 0.45805 0.46562 0.47289 0.47923 0.48893 0.49323 0.50166 0.50561 0.50820 0.51518 0.52126 0.53255 0.54118 0.55276 0.55464 0.56409 0.57157 0.57637 0.58056 0.58393 0.59217 0.59423 0.60164 0.60613 0.62072 0.62268 0.62970 0.64066 0.64334 0.65070 0.65888 0.66094 0.67253 0.68264 0.68532 0.69835 0.70871 0.72203 0.73478 0.93355 0.94449 0.95304 0.95960 0.96572 0.97021 0.97466 0.97892 0.98348 0.98693 0.99826 1.00747 1.00958 1.02081 1.02396 1.02691 1.03334 1.04401 1.04586 1.04662 1.05489 1.05896 1.06624 1.07165 1.07595 1.08258 1.08429 1.08823 1.09717 1.10240 1.10555 1.10942 1.11407 1.12147 1.12571 1.12915 1.13562 1.13864 1.14595 1.15550 1.16285 1.17727 1.19669 1.20019 1.20923 1.21450 1.22937 1.24936 1.26365 1.27248 1.27632 1.27903 1.28128 1.29378 1.29960 1.30453 1.30925 1.32188 1.32325 1.33354 1.33605 1.34118 1.35030 1.35344 1.36377 1.36806 1.37926 1.39095 1.39420 1.40092 1.40762 1.40899 1.41886 1.43938 1.44244 1.45132 1.46029 1.46473 1.47463 1.47887 1.49716 1.50129 1.53199 1.54047 1.55363 1.55874 1.56612 1.57272 1.57997 1.59115 1.59474 1.59977 1.61377 1.61708 1.61812 1.62389 1.63111 1.63638 1.63857 1.65896 1.67026 1.68229 1.69471 1.70277 1.70925 1.72653 1.73075 1.73782 1.74551 1.74987 1.76271 1.77802 1.78198 1.80444 1.82425 1.83288 1.84139 1.84764 1.86269 1.88014 1.90666 1.97162 2.01561 2.02638 2.03947 2.04352 2.04573 2.05198 2.06224 2.08741 2.20931 2.21963 2.22744 2.23484 2.25505 2.26563 2.26872 2.27718 2.29910 2.31374 2.31980 2.33800 2.34809 2.36961 2.38892 2.40238 2.40479 2.41410 2.44473 2.45194 2.47244 2.48736 2.55054 2.56070 2.56350 2.56711 2.58177 2.58823 2.59929 2.60247 2.61779 2.62917 2.68306 2.69707 2.71015 2.71827 2.72865 2.73848 2.74505 2.75046 2.76374 2.77265 2.77625 2.79130 2.79741 2.81163 2.83174 2.84621 2.86520 2.87248 2.89637 2.90611 2.91262 2.94054 3.07047 3.07470 3.07758 3.08199 3.08606 3.09235 3.09364 3.10097 3.10993 3.11200 3.11878 3.11910 3.12730 3.13058 3.13687 3.14515 3.14850 3.15488 3.15806 3.16255 3.16561 3.17154 3.17914 3.18081 3.18203 3.20073 3.21101 3.21902 3.28430 3.28858 3.29185 3.29271 3.29971 3.30743 3.30929 3.31610 3.32006 3.32522 3.33212 3.34064 3.34546 3.36633 3.38078 3.39869 3.51391 3.66474 3.68236 3.70046 3.70307 3.70705 3.71424 3.72068 3.72694 3.73442 3.74477 3.74992 3.76034 3.77065 3.79781 3.87703 3.88667 3.90323 3.90781 3.91766 3.92153 3.92400 3.92804 3.93305 3.94161 3.94598 3.95529 3.95890 3.97625 3.99431 4.00642 4.96957 4.97528 5.00199 5.00685 5.01430 5.03013 5.03190 5.04191 5.04776 5.05234 5.07380 5.10698 5.14299 5.15688 5.23139 5.36752 5.37745 5.38574 5.39712 5.42952 5.44640 5.45890 5.46083 5.46988 5.47417 5.48718 5.49661 5.52335 5.55664 5.59546 5.64576 5.65567 5.65958 5.66489 5.66968 5.67652 5.68391 5.70060 5.72385 5.73034 5.73376 5.74435 5.75452 5.77684 5.78568 49.84881 49.87044 49.87719 49.88093 49.90747 49.91433 49.91574 49.92546 49.93316 49.93920 49.95055 49.95589 49.96469 49.96695 49.99172 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 -0.715991 0.318550 0.411633 -0.738871 0.351505 -0.686130 0.342950 0.387165 0.347256 -0.715329 0.389141 -0.759008 0.355456 -0.716891 0.340439 0.389967 -0.677993 0.483069 0.512369 -0.782452 0.391017 0.402441 -0.838562 0.463285 0.470161 -0.832380 0.438234 0.439393 -0.732874 0.317914 0.405121 -0.842799 0.417184 0.448330 -0.649940 0.329566 0.326403 -0.710332 0.365856 0.389648 -0.754389 0.356565 0.355865 0.410515 0.378325 0.418616 1.00000 -2.69614689e+00 1.90018019e-01 6.25321136e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.8529 0.4830 1.5894 7.0514 -15.1784 -83.4388 -84.4586 -4.9692 2.9295 -5.9254 45.8468 -22.4135 -23.4333 -4.9692 2.9295 -5.9254 156.1735 0.1685 35.4684 9.7096 97.6944 -5.6262 -98.2723 -21.3712 -37.4574 49.6923 -1128.6725 -1681.2877 -1155.4419 300.9132 100.8576 -150.1420 -148.2151 9.7207 -2.6008 -1153.3371 -693.2842 -430.8500 -44.3918 -6.2477 -0.1939 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1147.670824 6.319E-9 6.473E-6 -13.3303567,32.4375427,-19.107186,5.8104404,1.7872709,-8.6539973 C01 [X(H31O15)] -0.6139946 -2.6917844 -0.2713829 -0.000003883 -0.000003887 0.000003339 0.000003611 0.000005235 -0.000000331 0.000004768 0.000004894 -0.000005866 0.000005589 0.000001140 0.000000776 -0.000002462 0.000006646 -0.000008098 0.000002051 0.000001988 0.000003644 0.000003563 0.000002580 0.000004498 0.000001911 0.000002503 -0.000008073 -0.000000933 -0.000008781 -0.000001163 -0.000000338 -0.000006469 -0.000009269 -0.000004590 0.000013511 -0.000002870 -0.000002410 0.000006878 -0.000000761 -0.000002923 0.000001036 -0.000002650 -0.000008792 -0.000001063 -0.000009258 0.000001964 -0.000004030 -0.000006278 0.000001444 0.000001416 -0.000004087 0.000004874 -0.000006351 -0.000002491 -0.000009598 0.000012613 0.000009831 0.000000447 0.000002193 0.000001433 -0.000007336 0.000001774 0.000002469 -0.000001847 -0.000001159 0.000001304 0.000006339 -0.000015423 -0.000002925 -0.000003649 -0.000014057 0.000002524 -0.000004412 -0.000004671 -0.000002066 0.000000120 0.000006114 -0.000000771 0.000009421 0.000004802 0.000003276 -0.000015624 0.000001860 -0.000002926 0.000006498 -0.000007568 -0.000010923 -0.000002032 0.000009158 -0.000009430 -0.000001761 -0.000010509 -0.000002884 0.000000079 -0.000010628 -0.000009255 0.000013116 -0.000004188 0.000002065 -0.000003593 -0.000000542 0.000020876 -0.000005338 0.000014767 0.000014562 0.000002811 -0.000009439 0.000003230 0.000005516 -0.000002513 0.000017232 -0.000000866 0.000009072 0.000011009 0.000005376 0.000001526 -0.000002930 0.000001527 0.000000730 0.000008466 0.000001182 -0.000000257 -0.000000624 -0.000012034 0.000005787 -0.000005308 0.000001439 -0.000008291 -0.000006363 -0.000003493 -0.000003500 0.000005291 0.000002180 -0.000001094 0.000005306 0.000006847 0.000007810 0.000000611 0.000005238 -0.000001614 -0.000004147 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:-1.2792,2.3813,1.7265;3.7538,-2.2918,-1.3338;-2.4106,-1.1003,-1.32;-1.2733,-2.3456,-1.7943;-1.4451,-2.8995,-2.5659;1.5112,2.0706,1.7331;.5693,2.322,1.8151;-1.1362,-2.9587,-1.0339;1.4641,1.1052,1.5786;2.8776,-2.6919,-1.398;2.2692,-1.9453,-1.5826;-2.9043,-.3502,-.9156;-3.8425,-.5528,-1.0148;-.8311,-3.8365,.4673;-.9325,-4.7887,.3408;-2.247,-.3539,.7628;.4206,1.7969,-2.1102;-.494,1.9749,-1.6701;1.1343,2.3276,-1.5673;.8966,-.5732,1.1184;-.0657,-.5399,1.3277;1.1947,-1.4872,1.2975;-1.797,-.3129,1.6337;-2.024,-1.1552,2.0866;.619,.8068,-1.9724;.921,-.6856,-1.5886;.1459,-1.2595,-1.7827;.9228,-.6166,-.599;-2.291,-2.8466,2.6104;-1.8195,-3.0471,3.4284;-1.7636,-3.2716,1.8986;2.1464,3.0298,-.7401;1.9531,2.7275,.182;1.975,3.9974,-.7525;1.6221,5.7462,-.7916;2.3927,6.2526,-.5033;1.457,6.0441,-1.6957;-1.8461,2.1985,-1.002;-1.6734,2.3705,-.0509;-2.2842,1.3198,-1.0186;1.759,-3.2176,1.047;2.3001,-3.7563,1.6371;-1.8177,2.9176,2.3214;2.2661,-3.1168,.2067;-1.5329,1.4482,1.8953;.1204,-3.6968,.6879; Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 14H2OH3O CONF190 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:-1.2792,2.3813,1.7265;3.7538,-2.2918,-1.3338;-2.4106,-1.1003,-1.32;-1.2733,-2.3456,-1.7943;-1.4451,-2.8995,-2.5659;1.5112,2.0706,1.7331;.5693,2.322,1.8151;-1.1362,-2.9587,-1.0339;1.4641,1.1052,1.5786;2.8776,-2.6919,-1.398;2.2692,-1.9453,-1.5826;-2.9043,-.3502,-.9156;-3.8425,-.5528,-1.0148;-.8311,-3.8365,.4673;-.9325,-4.7887,.3408;-2.247,-.3539,.7628;.4206,1.7969,-2.1102;-.494,1.9749,-1.6701;1.1343,2.3276,-1.5673;.8966,-.5732,1.1184;-.0657,-.5399,1.3277;1.1947,-1.4872,1.2975;-1.797,-.3129,1.6337;-2.024,-1.1552,2.0866;.619,.8068,-1.9724;.921,-.6856,-1.5886;.1459,-1.2595,-1.7827;.9228,-.6166,-.599;-2.291,-2.8466,2.6104;-1.8195,-3.0471,3.4284;-1.7636,-3.2716,1.8986;2.1464,3.0298,-.7401;1.9531,2.7275,.182;1.975,3.9974,-.7525;1.6221,5.7462,-.7916;2.3927,6.2526,-.5033;1.457,6.0441,-1.6957;-1.8461,2.1985,-1.002;-1.6734,2.3705,-.0509;-2.2842,1.3198,-1.0186;1.7591,-3.2176,1.047;2.3001,-3.7563,1.6371;-1.8177,2.9176,2.3214;2.2661,-3.1168,.2067;-1.5329,1.4482,1.8953;.1204,-3.6968,.6879; Optimization 14H2OH3O CONF190 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/CONF190/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 1 1 1 1 2 3 3 4 4 4 6 6 6 8 10 10 11 12 12 14 14 14 16 17 17 17 18 19 20 20 20 21 22 23 23 24 25 26 26 29 29 32 32 34 35 35 38 38 41 41 41 7 39 43 45 10 4 12 5 8 27 7 9 33 14 11 44 26 13 16 15 31 46 23 18 19 25 38 32 21 22 28 23 41 24 45 29 26 27 28 30 31 33 34 35 36 37 39 40 42 44 46 1.8516 1.8206 0.9652 0.9815 0.9654 1.752 0.9848 0.9652 0.9864 1.7872 0.9783 0.9788 1.7415 1.7656 0.9806 1.7691 1.8452 0.965 1.8025 0.9659 1.7993 0.9866 0.9812 1.0305 1.042 1.0191 1.5246 1.4838 0.9854 0.9779 1.7181 1.7727 1.8372 0.9829 1.7999 1.7906 1.5702 0.9837 0.992 0.9651 0.9826 0.9895 0.9828 1.7845 0.9661 0.9662 0.9818 0.982 0.965 0.9866 1.7447 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 7 7 39 39 43 3 3 3 5 5 8 7 7 9 1 2 2 11 3 3 13 8 8 8 15 15 31 18 18 19 21 21 22 20 16 16 16 21 21 24 11 11 11 25 25 27 24 24 30 19 19 33 34 34 36 18 18 39 22 22 22 42 42 44 1 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 7 10 10 10 12 12 12 14 14 14 14 14 14 17 17 17 20 20 20 22 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 32 32 32 35 35 35 38 38 38 41 41 41 41 41 41 45 39 43 45 43 45 45 5 8 27 8 27 27 9 33 33 6 11 44 44 13 16 16 15 31 46 31 46 46 19 25 25 22 28 28 41 21 24 45 24 45 45 25 27 28 27 28 28 30 31 31 33 34 34 36 37 37 39 40 40 42 44 46 44 46 46 23 105.2271 123.0449 102.6689 118.9608 96.1039 106.1492 120.5801 108.8652 94.6897 106.5149 119.693 105.2133 102.734 102.824 104.1039 164.8818 105.0722 110.6723 98.0003 106.572 101.4222 116.7315 111.1355 115.5138 106.6373 111.0595 105.6702 106.1126 107.2996 106.434 106.9174 106.8789 103.1831 98.9058 161.6146 106.8217 105.4946 103.7253 101.2672 90.405 143.6489 142.2007 100.2573 92.4588 110.7758 100.2556 103.8186 111.7992 96.6995 105.1793 103.9885 109.8724 106.1672 110.4543 110.8835 104.7065 107.1117 104.8956 104.5762 127.9322 100.2413 89.8986 106.8348 119.9476 109.5981 160.569 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 4 4 10 12 17 17 20 23 17 4 20 14 6 32 1 10 14 4 4 10 12 17 17 20 23 17 4 20 14 6 32 1 10 14 3 8 11 16 18 19 21 24 25 27 28 31 33 34 39 44 46 3 8 11 16 18 19 21 24 25 27 28 31 33 34 39 44 46 12 14 26 23 38 32 23 29 26 26 26 29 32 35 38 41 41 12 14 26 23 38 32 23 29 26 26 26 29 32 35 38 41 41 6 1 14 2 3 1 4 2 1 1 2 3 2 1 2 1 1 6 1 14 2 3 1 4 2 1 1 2 3 2 1 2 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 168.4096 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.549 167.9251 175.0637 178.5926 178.2455 180.6942 170.1278 174.0947 173.3243 179.5704 172.3109 176.7148 179.1896 172.0805 168.6572 172.5115 183.3587 182.0193 174.6965 175.8288 179.1176 177.6336 185.8602 186.7128 182.4942 170.8666 177.223 182.3445 175.2084 181.2516 173.8659 173.5827 182.2908 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 39 43 45 7 7 43 43 45 45 7 39 43 5 5 8 8 27 27 3 3 3 5 5 5 27 27 27 3 3 3 5 5 5 8 8 8 9 33 7 7 9 9 2 2 2 44 44 44 2 2 2 11 11 11 3 3 3 13 13 13 8 8 15 15 46 46 8 8 8 15 15 15 31 31 31 18 18 18 19 19 19 18 18 25 25 19 19 25 25 22 22 22 28 28 28 21 28 21 21 21 22 22 22 20 20 20 16 16 21 21 45 45 16 21 24 19 19 33 33 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 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 22 22 22 23 23 23 23 23 23 23 23 23 32 32 32 32 7 7 7 38 38 38 38 38 38 45 45 45 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 26 26 26 26 26 26 26 26 26 7 7 32 32 32 32 26 26 26 26 26 26 41 41 41 41 41 41 23 23 23 23 23 23 29 29 29 29 29 29 41 41 41 41 41 41 41 41 41 26 26 26 26 26 26 32 32 32 32 38 38 38 38 23 23 23 23 23 23 22 22 26 26 26 26 26 26 41 41 41 29 29 29 29 29 29 45 45 45 35 35 35 35 6 6 6 18 40 18 40 18 40 23 23 23 13 16 13 16 13 16 15 31 46 15 31 46 15 31 46 11 25 28 11 25 28 11 25 28 1 1 19 34 19 34 25 27 28 25 27 28 22 42 46 22 42 46 21 24 45 21 24 45 24 30 24 30 24 30 22 42 44 22 42 44 22 42 44 11 27 28 11 27 28 33 34 33 34 39 40 39 40 16 24 45 16 24 45 41 41 11 25 27 11 25 27 42 44 46 30 31 30 31 30 31 1 1 1 36 37 36 37 -59.3189 159.8089 40.7097 4.8789 113.2145 149.8553 -101.8091 -99.0253 9.3103 -74.8766 32.2674 154.811 36.9887 158.7309 -87.9921 33.7501 165.5779 -72.68 129.4451 0.5653 -115.1143 -3.5791 -132.4589 111.8614 -132.3735 98.7467 -16.933 164.4558 -33.5646 70.7655 -64.7273 97.2523 -158.4176 54.2346 -143.7859 -39.4558 -21.4369 86.4812 -56.8299 58.3606 49.3136 164.5041 22.3726 171.7025 -84.4921 134.256 -76.4141 27.3913 80.8203 -54.5235 171.7095 -27.1716 -162.5155 63.7175 42.8707 -64.0465 136.1193 158.8092 51.892 -107.9422 -40.0326 -153.8473 -167.5478 78.6375 76.6409 -37.1738 66.0712 -159.6669 -33.7983 -174.8774 -40.6155 85.2531 -55.2461 79.0158 -155.1156 -165.2024 47.6137 -60.6284 -52.5636 160.2524 52.0103 51.281 -61.8154 -61.7545 -174.8509 -28.3749 -138.8385 85.4698 -24.9939 -100.5864 10.192 155.5153 3.7402 114.5186 -100.1581 106.4147 -0.3706 -138.4224 77.0954 -37.5086 -28.9453 -173.4275 71.9685 152.8282 31.9014 -78.008 172.2218 64.3956 63.5238 -44.3024 -39.6534 -147.4796 -47.5613 59.8744 169.7053 -162.4885 -46.7078 86.0087 -158.2106 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00026 0.00037 0.00041 0.00049 0.00070 0.00081 0.00095 0.00110 0.00133 0.00137 0.00147 0.00162 0.00198 0.00234 0.00246 0.00266 0.00290 0.00314 0.00336 0.00357 0.00391 0.00437 0.00450 0.00485 0.00521 0.00525 0.00551 0.00573 0.00610 0.00618 0.00635 0.00654 0.00682 0.00722 0.00761 0.00766 0.00791 0.00855 0.00922 0.00947 0.01012 0.01033 0.01044 0.01065 0.01102 0.01143 0.01165 0.01183 0.01226 0.01248 0.01262 0.01300 0.01330 0.01339 0.01367 0.01372 0.01433 0.01442 0.01458 0.01506 0.01584 0.01615 0.01644 0.01683 0.01789 0.01820 0.01841 0.01890 0.01916 0.01975 0.02029 0.02073 0.02111 0.02158 0.02346 0.02432 0.02595 0.02753 0.02817 0.03117 0.03396 0.03620 0.03805 0.03908 0.04010 0.04058 0.04219 0.04483 0.04723 0.05197 0.05297 0.05347 0.05456 0.05639 0.05987 0.06377 0.08312 0.08384 0.09361 0.11863 0.23487 0.31671 0.32168 0.34134 0.36293 0.37741 0.38791 0.40350 0.42045 0.42231 0.42983 0.43441 0.43664 0.44261 0.44620 0.44914 0.45610 0.45723 0.45912 0.46483 0.46502 0.47016 0.48357 0.52291 0.52488 0.52599 0.52623 0.52673 0.52685 0.52701 0.52784 0.52811 Angle between quadratic step and forces= 73.09 degrees. 1 2 0.00101606 0.00000074 0.00000067 0.00000020 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 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 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 3.49898 3.44048 1.82395 1.85480 1.82427 3.31074 1.86101 1.82399 1.86398 3.37731 1.84880 1.84968 3.29101 3.33653 1.85314 3.34309 3.48690 1.82354 3.40627 1.82520 3.40009 1.86444 1.85413 1.94732 1.96910 1.92590 2.88108 2.80400 1.86208 1.84800 3.24679 3.34996 3.47184 1.85747 3.40131 3.38382 2.96727 1.85895 1.87464 1.82386 1.85680 1.86979 1.85713 3.37217 1.82561 1.82579 1.85531 1.85580 1.82349 1.86436 3.29701 1.83656 2.14754 1.79191 2.07626 1.67733 1.85265 2.10452 1.90006 1.65265 1.85904 2.08904 1.83632 1.79305 1.79462 1.81696 2.87773 1.83386 1.93160 1.71043 1.86003 1.77015 2.03735 1.93968 2.01610 1.86117 1.93835 1.84429 1.85201 1.87273 1.85762 1.86606 1.86539 1.80089 1.72623 2.82071 1.86439 1.84123 1.81035 1.76745 1.57786 2.50715 2.48187 1.74982 1.61371 1.93340 1.74979 1.81198 1.95126 1.68772 1.83573 1.81494 1.91763 1.85297 1.92779 1.93528 1.82747 1.86945 1.83077 1.82520 2.23284 1.74954 1.56903 1.86462 2.09348 1.91285 2.80246 2.93930 2.99410 2.93085 3.05544 3.11703 3.11097 3.15371 2.96929 3.03853 3.02508 3.13410 3.00739 3.08425 3.12745 3.00337 2.94362 3.01089 3.20021 3.17684 3.04903 3.06879 3.12619 3.10029 3.24387 3.25875 3.18512 2.98219 3.09313 3.18251 3.05796 3.16344 3.03453 3.02959 3.18157 -1.03531 2.78919 0.71052 0.08515 1.97597 2.61547 -1.77690 -1.72832 0.16250 -1.30684 0.56317 2.70196 0.64557 2.77038 -1.53575 0.58905 2.88988 -1.26850 2.25924 0.00987 -2.00912 -0.06247 -2.31184 1.95235 -2.31035 1.72345 -0.29554 2.87030 -0.58581 1.23509 -1.12970 1.69737 -2.76491 0.94657 -2.50954 -0.68863 -0.37415 1.50938 -0.99187 1.01858 0.86068 2.87114 0.39048 2.99677 -1.47466 2.34321 -1.33368 0.47807 1.41058 -0.95161 2.99690 -0.47423 -2.83643 1.11208 0.74824 -1.11782 2.37573 2.77174 0.90569 -1.88395 -0.69870 -2.68514 -2.92426 1.37248 1.33764 -0.64880 1.15316 -2.78671 -0.58989 -3.05219 -0.70887 1.48795 -0.96423 1.37909 -2.70728 -2.88333 0.83102 -1.05817 -0.91741 2.79693 0.90775 0.89502 -1.07888 -1.07782 -3.05172 -0.49524 -2.42319 1.49173 -0.43623 -1.75556 0.17788 2.71425 0.06528 1.99873 -1.74809 1.85729 -0.00647 -2.41593 1.34557 -0.65465 -0.50519 -3.02688 1.25609 2.66736 0.55678 -1.36150 3.00584 1.12392 1.10870 -0.77322 -0.69208 -2.57400 -0.83010 1.04501 2.96192 -2.83596 -0.81521 1.50113 -2.76130 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-3.05152 -0.49536 -2.42330 1.49154 -0.43640 -1.75642 0.17667 2.71423 0.06441 1.99750 -1.74813 1.85749 -0.00649 -2.41682 1.34588 -0.65450 -0.50600 -3.02649 1.25632 2.66783 0.55768 -1.36088 3.00670 1.12405 1.11001 -0.77264 -0.69038 -2.57302 -0.82808 1.04641 2.96292 -2.83615 -0.81493 1.50100 -2.76097 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.006379 0.001016 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.743769e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 531 A 516 A 516 788 531 75 75 1448.1414388999 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) -0.0484195455 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 7.518982 0.000000 4.762630 6.278575 0.000000 5.894041 5.048440 1.751966 0.000000 6.807263 5.377390 2.391989 0.965214 0.000000 2.807684 5.784983 5.895492 6.300709 7.205768 0.000000 1.851581 6.429970 5.515519 6.181398 7.107400 0.978345 0.000000 6.012991 4.944430 2.271532 0.986375 1.563921 6.321341 6.237949 0.000000 3.029244 5.026397 5.317897 5.547807 6.455870 0.978810 1.528853 5.486588 0.000000 7.264926 0.965364 5.523139 4.184140 4.482548 5.861082 6.386851 4.039154 5.027533 0.000000 6.500842 1.544642 4.762803 3.571362 3.959041 5.262672 5.713493 3.595195 4.466184 0.980639 0.000000 4.133082 6.948002 0.984803 2.722847 3.369196 5.689647 5.163604 3.153478 5.236606 6.256708 5.454746 0.000000 4.763798 7.799354 1.563043 3.228419 3.695985 6.564685 5.977999 3.621164 6.134731 7.062760 6.294024 0.964974 0.000000 6.359819 5.162546 3.629981 2.744728 3.233497 6.479379 6.457958 1.765618 5.560886 4.306295 4.170270 4.285457 4.695564 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3.995429 5.889149 6.440284 5.970152 3.937088 3.651487 4.055845 4.775356 5.639867 5.099008 0.981785 0.000000 3.110020 7.042783 2.442011 3.880557 4.571711 4.747705 4.144453 4.429857 4.565251 6.548442 5.631404 1.784303 2.436101 5.559385 6.402196 2.444559 2.955548 2.014590 3.605977 4.274074 3.726280 5.034460 3.152353 3.979313 3.098665 3.823568 3.625172 3.769669 5.525188 6.249829 5.464594 4.757344 4.623671 5.038016 5.907988 6.817026 6.064225 0.982047 1.553581 0.000000 6.406247 3.241096 5.241406 4.246029 4.839539 5.338231 5.717755 3.574919 4.365297 2.739644 2.965460 5.815529 6.536797 2.725439 3.195525 4.932522 6.074887 6.278602 6.162303 2.782368 3.252461 1.837217 4.628907 4.432344 5.158675 3.749668 3.800491 3.189678 4.357145 4.301869 3.624531 6.509487 6.010867 7.439140 9.151404 9.617138 9.663996 6.821206 6.649381 6.418894 0.000000 7.105614 3.617194 6.163636 5.151108 5.694376 5.880824 6.322474 4.424811 4.933186 3.267701 3.694163 6.723361 7.418023 3.343559 3.632615 5.746048 6.957893 7.182694 6.974296 3.517237 4.004772 2.546784 5.351971 5.066184 6.056056 4.662225 4.750739 4.093284 4.780553 4.547921 4.100905 7.192036 6.654164 8.120064 9.831327 10.235612 10.385868 7.721060 7.495095 7.337244 0.964951 0.000000 0.965195 8.458231 5.454851 6.703558 7.606834 3.485031 2.511770 6.801076 3.821969 8.206558 7.456062 4.726272 5.222445 7.073187 8.005873 3.649224 5.089730 4.309622 4.917798 4.582707 4.001461 5.433788 3.302977 4.084817 5.369377 5.980981 6.176393 5.341353 5.790810 6.066579 6.203920 5.010008 4.339659 5.000005 5.433587 6.068667 6.052750 3.400402 2.438861 3.731796 7.215163 7.871912 0.000000 6.716262 2.295077 5.316890 4.138383 4.637649 5.459753 5.920063 3.624916 4.511164 1.769085 2.138742 5.970464 6.736565 3.190366 3.611620 5.320793 5.737463 6.088214 5.836943 3.029281 3.651627 2.234554 5.138757 5.078069 4.780800 3.308107 3.450030 2.950420 5.159239 5.203466 4.373200 6.220261 5.852810 7.184497 8.942276 9.397149 9.391320 6.828118 6.759970 6.472250 0.986579 1.567129 7.587129 0.000000 0.981518 7.236295 4.195670 5.298471 6.229972 3.111239 2.277913 5.306489 3.033118 6.887569 6.169881 3.607800 4.219855 5.519062 6.455676 2.245067 4.470044 3.750769 4.458297 3.254556 2.535209 4.051370 1.799897 2.656234 4.472224 4.765702 4.865931 4.063868 4.419416 4.758177 4.725469 4.794136 4.089502 5.080783 5.970383 6.651706 6.554124 3.009146 2.158259 3.011908 5.772854 6.468817 1.556269 6.174370 0.000000 6.323025 4.389010 4.144832 3.151081 3.697751 6.024090 6.139911 2.255733 5.065397 3.600434 3.583373 4.787415 5.337440 0.986620 1.555978 4.096929 6.172502 6.172984 6.512085 3.247283 3.226490 2.531403 4.002717 3.607562 5.254317 3.858872 3.470595 3.433353 3.199023 3.419884 2.279483 7.168755 6.699801 8.044573 9.675438 10.274877 10.116998 6.440241 6.369934 5.818923 1.744702 2.378234 7.083485 2.274210 5.537352 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:1.8169,-2.3394,-1.2152;-1.2761,4.4233,-.1038;-1.3647,-1.4144,2.206;-2.2773,.0799,2.2668;-2.7421,.339,3.0721;2.0769,.2437,-2.2843;2.1196,-.694,-2.0085;-2.9496,.0726,1.5451;1.1527,.4885,-2.0744;-1.8317,3.7538,.3146;-1.2047,3.0951,.6816;-.7929,-2.1854,1.986;-1.1646,-2.9451,2.4505;-3.9473,.0097,.0898;-4.8735,.1923,.2943;-.8967,-2.2049,.1866;2.1245,.7289,1.6903;2.0518,-.2972,1.6295;2.7076,1.0464,.8872;-.5252,.5469,-1.3451;-.7158,-.4034,-1.1675;-1.3763,.9684,-1.5784;-.8869,-2.1273,-.7914;-1.8122,-2.2953,-1.0774;1.1853,1.094,1.5374;-.2541,1.5827,1.1438;-.9398,1.0932,1.6516;-.324,1.207,.2284;-3.5786,-2.3221,-1.3699;-3.7914,-2.1481,-2.295;-3.7858,-1.4864,-.8966;3.4777,1.4878,-.3018;3.0179,1.0499,-1.0606;4.3832,1.1067,-.2737;6.0132,.3852,-.191;6.6195,.8524,-.7803;6.3941,.495,.6901;1.9036,-1.811,1.5257;1.9734,-2.0435,.5744;.9656,-1.9892,1.7554;-2.9057,1.9814,-1.4773;-3.4008,2.382,-2.2022;2.146,-3.1692,-1.5823;-2.5894,2.72,-.9048;.8377,-2.4061,-1.2247;-3.6507,.7522,-.4884; 0.3630186 0.1968935 0.1744865 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= 1.24D-04 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= 524 524 524 524 524 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.67082401461 -1147.67082401 1 1.143717785821e+03 -5.590307073375e+03 1.850808511249e+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. 14122 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=8971287339. 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= 6.33D+01 1.32D+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= 1.78D+00 1.43D-01. 138 vectors produced by pass 2 Test12= 3.31D-14 1.00D-09 XBig12= 1.78D-02 1.06D-02. 138 vectors produced by pass 3 Test12= 3.31D-14 1.00D-09 XBig12= 4.68D-05 4.90D-04. 138 vectors produced by pass 4 Test12= 3.31D-14 1.00D-09 XBig12= 8.61D-08 2.20D-05. 79 vectors produced by pass 5 Test12= 3.31D-14 1.00D-09 XBig12= 9.45D-11 5.22D-07. 3 vectors produced by pass 6 Test12= 3.31D-14 1.00D-09 XBig12= 7.23D-14 2.83D-08. 2 vectors produced by pass 7 Test12= 3.31D-14 1.00D-09 XBig12= 8.66D-17 1.60D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 774 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 168.871 -0.985 164.265 -0.078 -0.221 162.973 156.493 -1.095 152.070 -0.302 -0.722 152.521 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT18987.200S Tue Nov 5 15:17:47 2024 -19.16743 -19.14006 -19.13592 -19.13568 -19.13428 -19.13416 -19.13370 -19.12874 -19.12821 -19.12675 -19.12570 -19.12349 -19.12210 -19.12065 -19.11599 -1.07260 -1.03685 -1.03017 -1.02925 -1.02718 -1.02483 -1.02045 -1.01819 -1.01540 -1.01248 -1.00895 -1.00650 -1.00243 -0.99947 -0.99342 -0.56660 -0.56552 -0.55313 -0.55078 -0.54852 -0.54300 -0.54121 -0.54007 -0.53799 -0.53631 -0.53525 -0.53447 -0.53348 -0.53042 -0.52576 -0.52039 -0.44633 -0.44163 -0.43903 -0.43221 -0.42334 -0.41801 -0.41479 -0.40750 -0.40422 -0.40338 -0.39454 -0.39134 -0.38634 -0.38342 -0.37191 -0.33730 -0.33626 -0.33562 -0.33526 -0.33290 -0.33155 -0.33114 -0.32929 -0.32776 -0.32720 -0.32552 -0.32404 -0.31960 -0.31591 -0.00368 0.01863 0.03045 0.03852 0.04059 0.06256 0.06478 0.07144 0.07362 0.08269 0.09462 0.10199 0.10433 0.10968 0.11180 0.11341 0.11840 0.12656 0.12970 0.13507 0.13788 0.14399 0.15019 0.15063 0.15467 0.15786 0.16243 0.16587 0.16914 0.17279 0.17543 0.18254 0.18409 0.18875 0.19263 0.19966 0.20240 0.20405 0.21231 0.21498 0.21809 0.22214 0.22837 0.22972 0.23163 0.23837 0.23861 0.24201 0.24724 0.25162 0.25367 0.25722 0.26252 0.26263 0.26511 0.26885 0.27246 0.27647 0.27903 0.28191 0.28431 0.28582 0.28780 0.28882 0.29477 0.29832 0.30319 0.30798 0.31549 0.32072 0.32531 0.33095 0.33709 0.34280 0.35546 0.36415 0.37796 0.38498 0.39355 0.41181 0.42336 0.43018 0.45136 0.45805 0.46562 0.47289 0.47923 0.48893 0.49323 0.50166 0.50561 0.50820 0.51518 0.52126 0.53255 0.54118 0.55276 0.55464 0.56409 0.57157 0.57637 0.58056 0.58393 0.59217 0.59423 0.60164 0.60613 0.62072 0.62268 0.62970 0.64066 0.64334 0.65070 0.65888 0.66094 0.67253 0.68264 0.68532 0.69835 0.70871 0.72203 0.73478 0.93355 0.94449 0.95304 0.95960 0.96572 0.97021 0.97466 0.97892 0.98348 0.98693 0.99826 1.00747 1.00958 1.02081 1.02396 1.02691 1.03334 1.04401 1.04586 1.04662 1.05489 1.05896 1.06624 1.07165 1.07595 1.08258 1.08429 1.08823 1.09717 1.10240 1.10555 1.10942 1.11407 1.12147 1.12571 1.12915 1.13562 1.13864 1.14595 1.15550 1.16285 1.17727 1.19669 1.20019 1.20923 1.21450 1.22937 1.24936 1.26365 1.27248 1.27632 1.27903 1.28128 1.29378 1.29960 1.30453 1.30925 1.32188 1.32325 1.33354 1.33605 1.34118 1.35030 1.35344 1.36377 1.36806 1.37926 1.39095 1.39420 1.40092 1.40762 1.40899 1.41886 1.43938 1.44244 1.45132 1.46029 1.46473 1.47463 1.47887 1.49716 1.50129 1.53199 1.54047 1.55363 1.55874 1.56612 1.57272 1.57997 1.59115 1.59474 1.59977 1.61377 1.61708 1.61812 1.62389 1.63111 1.63638 1.63857 1.65896 1.67026 1.68229 1.69471 1.70277 1.70925 1.72653 1.73075 1.73782 1.74551 1.74987 1.76271 1.77802 1.78198 1.80444 1.82425 1.83288 1.84139 1.84764 1.86269 1.88014 1.90666 1.97162 2.01561 2.02638 2.03947 2.04352 2.04573 2.05198 2.06224 2.08741 2.20931 2.21963 2.22744 2.23484 2.25505 2.26563 2.26872 2.27718 2.29910 2.31374 2.31980 2.33800 2.34809 2.36961 2.38892 2.40238 2.40479 2.41410 2.44473 2.45194 2.47244 2.48736 2.55054 2.56069 2.56350 2.56711 2.58177 2.58823 2.59929 2.60247 2.61779 2.62917 2.68306 2.69707 2.71015 2.71827 2.72865 2.73848 2.74505 2.75046 2.76374 2.77265 2.77625 2.79130 2.79741 2.81163 2.83174 2.84621 2.86520 2.87248 2.89637 2.90611 2.91262 2.94054 3.07047 3.07470 3.07758 3.08199 3.08606 3.09235 3.09364 3.10097 3.10993 3.11200 3.11878 3.11910 3.12730 3.13058 3.13687 3.14515 3.14850 3.15488 3.15806 3.16255 3.16561 3.17154 3.17914 3.18081 3.18203 3.20073 3.21101 3.21902 3.28429 3.28858 3.29185 3.29271 3.29971 3.30743 3.30929 3.31610 3.32006 3.32522 3.33212 3.34064 3.34546 3.36633 3.38078 3.39869 3.51391 3.66474 3.68236 3.70046 3.70307 3.70705 3.71424 3.72068 3.72694 3.73442 3.74477 3.74992 3.76034 3.77065 3.79781 3.87703 3.88667 3.90323 3.90781 3.91766 3.92153 3.92400 3.92804 3.93305 3.94161 3.94598 3.95529 3.95890 3.97625 3.99431 4.00642 4.96957 4.97528 5.00199 5.00685 5.01430 5.03013 5.03190 5.04191 5.04777 5.05234 5.07380 5.10698 5.14299 5.15688 5.23139 5.36752 5.37745 5.38574 5.39712 5.42952 5.44640 5.45890 5.46083 5.46987 5.47417 5.48718 5.49661 5.52335 5.55664 5.59546 5.64576 5.65567 5.65958 5.66489 5.66968 5.67652 5.68391 5.70060 5.72385 5.73034 5.73376 5.74435 5.75452 5.77684 5.78568 49.84881 49.87044 49.87719 49.88093 49.90747 49.91433 49.91574 49.92546 49.93316 49.93920 49.95055 49.95589 49.96469 49.96695 49.99172 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 -0.715991 0.318550 0.411633 -0.738871 0.351505 -0.686129 0.342950 0.387165 0.347256 -0.715329 0.389141 -0.759008 0.355456 -0.716891 0.340439 0.389967 -0.677995 0.483069 0.512369 -0.782452 0.391017 0.402441 -0.838561 0.463285 0.470162 -0.832380 0.438234 0.439393 -0.732873 0.317914 0.405121 -0.842800 0.417184 0.448331 -0.649940 0.329566 0.326403 -0.710333 0.365856 0.389649 -0.754388 0.356565 0.355865 0.410515 0.378324 0.418616 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 0.018198 -0.000201 0.004077 -0.007638 0.008082 0.042164 0.787605 0.011006 0.014691 0.045248 -0.009839 0.022715 0.006029 0.045172 0.012692 1.00000 -2.69614771e+00 1.90017229e-01 6.25318619e-01 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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 output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF190/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 CONF190 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 1448.1414388999 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) -0.0484195455 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 7.518982 0.000000 4.762630 6.278575 0.000000 5.894041 5.048440 1.751966 0.000000 6.807263 5.377390 2.391989 0.965214 0.000000 2.807684 5.784983 5.895492 6.300709 7.205768 0.000000 1.851581 6.429970 5.515519 6.181398 7.107400 0.978345 0.000000 6.012991 4.944430 2.271532 0.986375 1.563921 6.321341 6.237949 0.000000 3.029244 5.026397 5.317897 5.547807 6.455870 0.978810 1.528853 5.486588 0.000000 7.264926 0.965364 5.523139 4.184140 4.482548 5.861082 6.386851 4.039154 5.027533 0.000000 6.500842 1.544642 4.762803 3.571362 3.959041 5.262672 5.713493 3.595195 4.466184 0.980639 0.000000 4.133082 6.948002 0.984803 2.722847 3.369196 5.689647 5.163604 3.153478 5.236606 6.256708 5.454746 0.000000 4.763798 7.799354 1.563043 3.228419 3.695985 6.564685 5.977999 3.621164 6.134731 7.062760 6.294024 0.964974 0.000000 6.359819 5.162546 3.629981 2.744728 3.233497 6.479379 6.457958 1.765618 5.560886 4.306295 4.170270 4.285457 4.695564 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3.076568 2.971726 3.546022 2.260403 4.552320 3.987080 3.622988 4.444319 3.491996 4.447207 2.260959 4.185199 3.936264 4.247736 0.985369 0.000000 4.611892 3.757702 4.472052 4.048057 4.887587 3.598321 3.894799 3.610231 2.621493 3.398384 3.107925 4.794969 5.620747 3.211236 4.042211 3.662697 4.795469 4.862525 4.771088 0.977918 1.576973 0.000000 2.745000 6.598005 3.117867 4.019650 4.944790 4.078553 3.546078 3.814880 3.556489 6.058273 5.435376 2.779651 3.355047 3.835288 4.738328 0.981162 4.835818 4.224500 5.080414 2.754778 1.772724 3.231416 0.000000 3.631922 6.809880 3.428918 4.128206 5.002312 4.798764 4.346249 3.711925 4.187408 6.207227 5.702548 3.230484 3.645328 3.351793 4.176288 1.563368 5.683617 5.123548 5.954443 3.131497 2.188518 3.330595 0.982933 0.000000 4.445690 4.453755 3.638846 3.681039 4.283637 4.015456 4.079613 4.259190 3.662349 4.203810 3.232493 3.855997 4.761338 5.441995 6.250362 4.128258 1.019144 1.641575 1.656041 3.396203 3.629428 4.035541 4.482664 5.225893 0.000000 5.023598 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10.697041 10.940063 10.665583 3.240878 3.617850 2.307062 0.966071 0.000000 5.710946 8.654136 8.132778 8.823364 9.442891 5.248691 5.193019 9.392244 5.925727 8.855795 8.031384 7.779211 8.489238 10.370210 11.278580 7.790949 4.391483 4.512810 3.732722 7.212626 7.403264 8.108567 7.879359 8.846069 5.311173 6.751858 7.420822 6.771463 10.565697 10.938073 10.491627 3.236462 3.843367 2.312358 0.966166 1.529929 0.000000 2.792702 7.185506 3.361800 4.648083 5.347539 4.332219 3.712777 5.205934 4.337274 6.810722 5.868871 2.760962 3.399309 6.293668 7.173424 3.128882 2.554830 1.524600 3.036242 4.438514 4.011935 5.302612 3.640860 4.562644 2.992520 4.039612 4.066309 3.969058 6.220892 6.866168 6.192100 4.086504 4.014402 4.230709 4.965759 5.886547 5.116679 0.000000 1.820626 7.268985 3.768390 5.043976 5.843861 3.662563 2.917843 5.445737 3.755069 6.939370 6.042918 3.108871 3.765616 6.285358 7.208107 2.900671 2.992411 2.041849 3.191304 4.078964 3.599423 4.992618 3.170772 4.137933 3.375292 4.293624 4.414282 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0.981518 7.236295 4.195670 5.298471 6.229972 3.111239 2.277913 5.306489 3.033118 6.887569 6.169881 3.607800 4.219855 5.519062 6.455676 2.245067 4.470044 3.750769 4.458297 3.254556 2.535209 4.051370 1.799897 2.656234 4.472224 4.765702 4.865931 4.063868 4.419416 4.758177 4.725469 4.794136 4.089502 5.080783 5.970383 6.651706 6.554124 3.009146 2.158259 3.011908 5.772854 6.468817 1.556269 6.174370 0.000000 6.323025 4.389010 4.144832 3.151081 3.697751 6.024090 6.139911 2.255733 5.065397 3.600434 3.583373 4.787415 5.337440 0.986620 1.555978 4.096929 6.172502 6.172984 6.512085 3.247283 3.226490 2.531403 4.002717 3.607562 5.254317 3.858872 3.470595 3.433353 3.199023 3.419884 2.279483 7.168755 6.699801 8.044573 9.675438 10.274877 10.116998 6.440241 6.369934 5.818923 1.744702 2.378234 7.083485 2.274210 5.537352 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:1.8169,-2.3394,-1.2152;-1.2761,4.4233,-.1038;-1.3647,-1.4144,2.206;-2.2773,.0799,2.2668;-2.7421,.339,3.0721;2.0769,.2437,-2.2843;2.1196,-.694,-2.0085;-2.9496,.0726,1.5451;1.1527,.4885,-2.0744;-1.8317,3.7538,.3146;-1.2047,3.0951,.6816;-.7929,-2.1854,1.986;-1.1646,-2.9451,2.4505;-3.9473,.0097,.0898;-4.8735,.1923,.2943;-.8967,-2.2049,.1866;2.1245,.7289,1.6903;2.0518,-.2972,1.6295;2.7076,1.0464,.8872;-.5252,.5469,-1.3451;-.7158,-.4034,-1.1675;-1.3763,.9684,-1.5784;-.8869,-2.1273,-.7914;-1.8122,-2.2953,-1.0774;1.1853,1.094,1.5374;-.2541,1.5827,1.1438;-.9398,1.0932,1.6516;-.324,1.207,.2284;-3.5786,-2.3221,-1.3699;-3.7914,-2.1481,-2.295;-3.7858,-1.4864,-.8966;3.4777,1.4878,-.3018;3.0179,1.0499,-1.0606;4.3832,1.1067,-.2737;6.0132,.3852,-.191;6.6195,.8524,-.7803;6.3941,.495,.6901;1.9036,-1.811,1.5257;1.9734,-2.0435,.5744;.9656,-1.9892,1.7554;-2.9057,1.9814,-1.4773;-3.4008,2.382,-2.2022;2.146,-3.1692,-1.5823;-2.5894,2.72,-.9048;.8377,-2.4061,-1.2247;-3.6507,.7522,-.4884; 0.3630186 0.1968935 0.1744865 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= 1.24D-04 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= 524 524 524 524 524 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.67082401465 -1147.67082401 1 1.143717759814e+03 -5.590307066459e+03 1.850808530339e+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. PT221.600S Tue Nov 5 15:18:16 2024 -19.16743 -19.14006 -19.13592 -19.13568 -19.13428 -19.13416 -19.13371 -19.12874 -19.12821 -19.12675 -19.12570 -19.12348 -19.12210 -19.12065 -19.11599 -1.07260 -1.03685 -1.03017 -1.02925 -1.02718 -1.02483 -1.02045 -1.01819 -1.01540 -1.01248 -1.00895 -1.00650 -1.00243 -0.99947 -0.99342 -0.56660 -0.56552 -0.55313 -0.55078 -0.54852 -0.54300 -0.54121 -0.54007 -0.53799 -0.53631 -0.53525 -0.53447 -0.53348 -0.53042 -0.52576 -0.52039 -0.44633 -0.44163 -0.43903 -0.43221 -0.42334 -0.41801 -0.41479 -0.40750 -0.40422 -0.40338 -0.39454 -0.39134 -0.38634 -0.38342 -0.37191 -0.33730 -0.33626 -0.33562 -0.33526 -0.33290 -0.33155 -0.33114 -0.32929 -0.32776 -0.32720 -0.32552 -0.32404 -0.31960 -0.31591 -0.00368 0.01863 0.03045 0.03852 0.04059 0.06256 0.06478 0.07144 0.07362 0.08269 0.09462 0.10199 0.10433 0.10968 0.11180 0.11341 0.11840 0.12656 0.12970 0.13507 0.13788 0.14399 0.15019 0.15063 0.15467 0.15786 0.16243 0.16587 0.16914 0.17279 0.17543 0.18254 0.18409 0.18875 0.19263 0.19966 0.20240 0.20405 0.21231 0.21498 0.21809 0.22214 0.22837 0.22972 0.23163 0.23837 0.23861 0.24201 0.24724 0.25162 0.25367 0.25722 0.26252 0.26263 0.26511 0.26885 0.27246 0.27647 0.27903 0.28191 0.28431 0.28582 0.28780 0.28882 0.29477 0.29832 0.30319 0.30798 0.31550 0.32072 0.32531 0.33095 0.33709 0.34281 0.35546 0.36415 0.37796 0.38498 0.39355 0.41181 0.42336 0.43018 0.45136 0.45805 0.46562 0.47289 0.47923 0.48893 0.49323 0.50166 0.50561 0.50820 0.51518 0.52126 0.53255 0.54118 0.55276 0.55464 0.56409 0.57157 0.57637 0.58056 0.58393 0.59217 0.59423 0.60164 0.60613 0.62072 0.62268 0.62970 0.64066 0.64334 0.65070 0.65888 0.66094 0.67253 0.68264 0.68532 0.69835 0.70871 0.72203 0.73478 0.93355 0.94449 0.95304 0.95960 0.96572 0.97021 0.97466 0.97892 0.98348 0.98693 0.99826 1.00747 1.00958 1.02081 1.02396 1.02691 1.03334 1.04401 1.04586 1.04662 1.05489 1.05896 1.06624 1.07165 1.07595 1.08258 1.08429 1.08823 1.09717 1.10240 1.10555 1.10942 1.11407 1.12147 1.12571 1.12915 1.13562 1.13864 1.14595 1.15550 1.16285 1.17727 1.19669 1.20019 1.20923 1.21450 1.22937 1.24936 1.26365 1.27248 1.27632 1.27903 1.28128 1.29378 1.29960 1.30453 1.30925 1.32188 1.32325 1.33354 1.33605 1.34118 1.35030 1.35344 1.36377 1.36806 1.37926 1.39095 1.39420 1.40092 1.40762 1.40899 1.41886 1.43938 1.44244 1.45132 1.46029 1.46473 1.47463 1.47887 1.49716 1.50129 1.53199 1.54047 1.55363 1.55874 1.56612 1.57272 1.57997 1.59115 1.59474 1.59977 1.61377 1.61708 1.61812 1.62389 1.63111 1.63638 1.63857 1.65896 1.67026 1.68229 1.69471 1.70277 1.70925 1.72653 1.73075 1.73782 1.74551 1.74987 1.76271 1.77802 1.78198 1.80444 1.82425 1.83288 1.84139 1.84764 1.86269 1.88014 1.90666 1.97162 2.01561 2.02638 2.03947 2.04352 2.04573 2.05198 2.06224 2.08741 2.20931 2.21963 2.22744 2.23484 2.25505 2.26563 2.26872 2.27718 2.29910 2.31374 2.31980 2.33800 2.34809 2.36961 2.38892 2.40238 2.40479 2.41410 2.44473 2.45194 2.47244 2.48736 2.55054 2.56070 2.56350 2.56711 2.58177 2.58823 2.59929 2.60247 2.61779 2.62917 2.68306 2.69707 2.71015 2.71827 2.72865 2.73848 2.74505 2.75046 2.76374 2.77265 2.77625 2.79130 2.79741 2.81163 2.83174 2.84621 2.86520 2.87248 2.89637 2.90611 2.91262 2.94054 3.07047 3.07470 3.07758 3.08199 3.08606 3.09235 3.09364 3.10097 3.10993 3.11200 3.11878 3.11910 3.12730 3.13058 3.13687 3.14515 3.14850 3.15488 3.15806 3.16255 3.16561 3.17154 3.17914 3.18081 3.18203 3.20073 3.21101 3.21902 3.28430 3.28858 3.29185 3.29271 3.29971 3.30743 3.30929 3.31610 3.32006 3.32522 3.33212 3.34064 3.34546 3.36633 3.38078 3.39869 3.51391 3.66474 3.68236 3.70046 3.70307 3.70705 3.71424 3.72068 3.72694 3.73442 3.74477 3.74992 3.76034 3.77065 3.79781 3.87703 3.88667 3.90323 3.90781 3.91766 3.92153 3.92400 3.92804 3.93305 3.94161 3.94598 3.95529 3.95890 3.97625 3.99431 4.00642 4.96957 4.97528 5.00199 5.00685 5.01430 5.03013 5.03190 5.04191 5.04776 5.05234 5.07380 5.10698 5.14299 5.15688 5.23139 5.36752 5.37745 5.38574 5.39712 5.42952 5.44640 5.45890 5.46083 5.46988 5.47417 5.48718 5.49661 5.52335 5.55664 5.59546 5.64576 5.65567 5.65958 5.66489 5.66968 5.67652 5.68391 5.70060 5.72385 5.73035 5.73376 5.74435 5.75452 5.77684 5.78568 49.84881 49.87044 49.87719 49.88093 49.90747 49.91433 49.91574 49.92546 49.93316 49.93920 49.95055 49.95590 49.96469 49.96694 49.99172 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 -0.715992 0.318550 0.411633 -0.738871 0.351505 -0.686130 0.342950 0.387165 0.347257 -0.715329 0.389141 -0.759008 0.355456 -0.716891 0.340439 0.389968 -0.677993 0.483069 0.512368 -0.782451 0.391017 0.402441 -0.838562 0.463286 0.470161 -0.832380 0.438234 0.439393 -0.732874 0.317914 0.405121 -0.842798 0.417183 0.448330 -0.649940 0.329566 0.326403 -0.710331 0.365855 0.389648 -0.754390 0.356566 0.355865 0.410516 0.378325 0.418616 1.00000 -6.8529 0.4830 1.5894 7.0514 -15.1784 -83.4388 -84.4586 -4.9692 2.9295 -5.9254 45.8468 -22.4135 -23.4333 -4.9692 2.9295 -5.9254 156.1735 0.1686 35.4684 9.7095 97.6945 -5.6262 -98.2723 -21.3712 -37.4574 49.6923 -1128.6725 -1681.2876 -1155.4418 300.9132 100.8576 -150.1422 -148.2151 9.7207 -2.6008 -1153.3370 -693.2841 -430.8500 -44.3918 -6.2477 -0.1939 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTA LAMSABHI 05-Nov-2024 0 Wavefunction 14H2OH3O CONF190 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.670824 RMSD=7.404e-09 Dipole=-0.613994,-2.6917845,-0.2713842 Quadrupole=-13.3303551,32.4375434,-19.1071883,5.8104367,1.7872699,-8.654 PG=C01 [X(H31O15)] 0 -1.2792444368 2.3812574042 1.7265074235 0 3.7538215542 -2.2918162697 -1.3338390684 0 -2.4106374075 -1.1002801089 -1.3200465388 0 -1.2732842596 -2.3456158362 -1.7943385524 0 -1.4451260574 -2.8995193706 -2.5658945409 0 1.5111883637 2.0705623827 1.7331267381 0 0.5692679881 2.3220187203 1.8150750243 0 -1.1362343996 -2.9587443916 -1.033926119 0 1.4641208952 1.1051710613 1.5786194455 0 2.8776201729 -2.6919211962 -1.3979898668 0 2.2692468179 -1.9452909304 -1.5825918497 0 -2.9042509616 -0.3501920494 -0.9156322338 0 -3.8424885419 -0.5527827147 -1.0148353409 0 -0.8310993841 -3.8365354873 0.4673338104 0 -0.9324693134 -4.7886857155 0.3408008148 0 -2.2470106351 -0.3539440365 0.7627875349 0 0.4205859113 1.7968624278 -2.1101906275 0 -0.4939989238 1.9749115753 -1.6700566278 0 1.1342910995 2.3275843787 -1.5672978218 0 0.8966318994 -0.5732143689 1.1183807339 0 -0.065671602 -0.5398805302 1.3276972467 0 1.1946658631 -1.4872339586 1.2974525382 0 -1.7969704264 -0.3128782406 1.6336813704 0 -2.0240168798 -1.1551997533 2.0865632105 0 0.6190213982 0.8067690122 -1.9723756043 0 0.920985512 -0.685582406 -1.5886115495 0 0.1459377045 -1.2594564601 -1.7826909801 0 0.9228081486 -0.6165647982 -0.5990011355 0 -2.2909961851 -2.8465575986 2.6104152581 0 -1.8195405221 -3.0470922178 3.4283529868 0 -1.7636027493 -3.2716197198 1.8986322113 0 2.1464229284 3.0297679826 -0.7401196844 0 1.9531198016 2.7275431716 0.1820033212 0 1.9750196383 3.9973763071 -0.7525359471 0 1.6221258908 5.7461744414 -0.7915540623 0 2.3926844702 6.2525889547 -0.5033221689 0 1.4569983251 6.0441144239 -1.6956784222 0 -1.8460580876 2.1984720961 -1.0019529134 0 -1.6734012918 2.3705315032 -0.050907434 0 -2.2842231674 1.3197505816 -1.0185694363 0 1.75904983 -3.2175886305 1.0470299677 0 2.3001483253 -3.7563066577 1.6370518719 0 -1.8177484519 2.9176412503 2.3214078997 0 2.2660865535 -3.1168404045 0.2067319628 0 -1.5328533288 1.4482111698 1.8952819309 0 0.120353791 -3.6968173292 0.6878655344 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:-1.2792,2.3813,1.7265;3.7538,-2.2918,-1.3338;-2.4106,-1.1003,-1.32;-1.2733,-2.3456,-1.7943;-1.4451,-2.8995,-2.5659;1.5112,2.0706,1.7331;.5693,2.322,1.8151;-1.1362,-2.9587,-1.0339;1.4641,1.1052,1.5786;2.8776,-2.6919,-1.398;2.2692,-1.9453,-1.5826;-2.9043,-.3502,-.9156;-3.8425,-.5528,-1.0148;-.8311,-3.8365,.4673;-.9325,-4.7887,.3408;-2.247,-.3539,.7628;.4206,1.7969,-2.1102;-.494,1.9749,-1.6701;1.1343,2.3276,-1.5673;.8966,-.5732,1.1184;-.0657,-.5399,1.3277;1.1947,-1.4872,1.2975;-1.797,-.3129,1.6337;-2.024,-1.1552,2.0866;.619,.8068,-1.9724;.921,-.6856,-1.5886;.1459,-1.2595,-1.7827;.9228,-.6166,-.599;-2.291,-2.8466,2.6104;-1.8195,-3.0471,3.4284;-1.7636,-3.2716,1.8986;2.1464,3.0298,-.7401;1.9531,2.7275,.182;1.975,3.9974,-.7525;1.6221,5.7462,-.7916;2.3927,6.2526,-.5033;1.457,6.0441,-1.6957;-1.8461,2.1985,-1.002;-1.6734,2.3705,-.0509;-2.2842,1.3198,-1.0186;1.7591,-3.2176,1.047;2.3001,-3.7563,1.6371;-1.8177,2.9176,2.3214;2.2661,-3.1168,.2067;-1.5329,1.4482,1.8953;.1204,-3.6968,.6879; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF190/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 CONF190 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 1448.1414388999 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) -0.0484195455 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 7.518982 0.000000 4.762630 6.278575 0.000000 5.894041 5.048440 1.751966 0.000000 6.807263 5.377390 2.391989 0.965214 0.000000 2.807684 5.784983 5.895492 6.300709 7.205768 0.000000 1.851581 6.429970 5.515519 6.181398 7.107400 0.978345 0.000000 6.012991 4.944430 2.271532 0.986375 1.563921 6.321341 6.237949 0.000000 3.029244 5.026397 5.317897 5.547807 6.455870 0.978810 1.528853 5.486588 0.000000 7.264926 0.965364 5.523139 4.184140 4.482548 5.861082 6.386851 4.039154 5.027533 0.000000 6.500842 1.544642 4.762803 3.571362 3.959041 5.262672 5.713493 3.595195 4.466184 0.980639 0.000000 4.133082 6.948002 0.984803 2.722847 3.369196 5.689647 5.163604 3.153478 5.236606 6.256708 5.454746 0.000000 4.763798 7.799354 1.563043 3.228419 3.695985 6.564685 5.977999 3.621164 6.134731 7.062760 6.294024 0.964974 0.000000 6.359819 5.162546 3.629981 2.744728 3.233497 6.479379 6.457958 1.765618 5.560886 4.306295 4.170270 4.285457 4.695564 0.000000 7.310849 5.567773 4.306708 3.262448 3.504375 7.413455 7.415579 2.297842 6.481773 4.683652 4.694179 5.016650 5.314963 0.965855 0.000000 3.057230 6.645388 2.218556 3.384345 4.266509 4.576445 4.024862 3.353653 4.070270 6.032987 5.331957 1.802518 2.396879 3.771013 4.644677 0.000000 4.236885 5.332024 4.127177 4.486545 5.073909 4.004424 3.963030 5.118382 3.895475 5.166568 4.207092 4.134169 4.989433 6.320247 7.155946 4.471694 0.000000 3.509754 6.030090 3.640441 4.392003 5.046508 3.951149 3.660213 5.015784 3.891604 5.763780 4.796995 3.432867 4.246285 6.201209 7.069799 3.796755 1.030478 0.000000 4.083771 5.315572 4.937399 5.261822 5.913814 3.331803 3.429246 5.777979 3.391147 5.316324 4.421066 4.889272 5.776683 6.782246 7.652035 4.904395 1.042005 1.669211 0.000000 3.719296 4.138902 4.142675 4.041519 4.946656 2.783011 2.995818 3.802068 1.830530 3.839968 3.325946 4.316672 5.197143 3.749424 4.660519 3.171280 4.033306 4.025194 3.960301 0.000000 3.188237 4.974091 3.580986 3.803435 4.757189 3.076568 2.971726 3.546022 2.260403 4.552320 3.987080 3.622988 4.444319 3.491996 4.447207 2.260959 4.185199 3.936264 4.247736 0.985369 0.000000 4.611892 3.757702 4.472052 4.048057 4.887587 3.598321 3.894799 3.610231 2.621493 3.398384 3.107925 4.794969 5.620747 3.211236 4.042211 3.662697 4.795469 4.862525 4.771088 0.977918 1.576973 0.000000 2.745000 6.598005 3.117867 4.019650 4.944790 4.078553 3.546078 3.814880 3.556489 6.058273 5.435376 2.779651 3.355047 3.835288 4.738328 0.981162 4.835818 4.224500 5.080414 2.754778 1.772724 3.231416 0.000000 3.631922 6.809880 3.428918 4.128206 5.002312 4.798764 4.346249 3.711925 4.187408 6.207227 5.702548 3.230484 3.645328 3.351793 4.176288 1.563368 5.683617 5.123548 5.954443 3.131497 2.188518 3.330595 0.982933 0.000000 4.445690 4.453755 3.638846 3.681039 4.283637 4.015456 4.079613 4.259190 3.662349 4.203810 3.232493 3.855997 4.761338 5.441995 6.250362 4.128258 1.019144 1.641575 1.656041 3.396203 3.629428 4.035541 4.482664 5.225893 0.000000 5.023598 3.266475 3.368058 2.759140 3.384536 4.356446 4.555705 3.115621 3.678742 2.808941 1.845186 3.898438 4.799744 4.150327 4.898304 3.959200 2.585532 3.014472 3.020783 2.709433 3.082139 3.007809 4.231946 4.732915 1.570213 0.000000 5.253610 3.779426 2.602970 1.787196 2.415512 5.031293 5.094123 2.256589 4.315956 3.108382 2.240279 3.298819 4.122685 3.557886 4.257656 3.609102 3.086061 3.298991 3.726942 3.074197 3.199544 3.261748 4.042586 4.437420 2.128163 0.983716 0.000000 4.386794 3.370622 3.444669 3.039946 3.832449 3.606337 3.819428 3.148749 2.828326 2.960874 2.132102 3.849362 4.783831 3.818570 4.661746 3.459941 2.891462 3.141696 3.106499 1.718128 2.166827 2.104402 3.531896 4.023203 2.001080 0.992016 1.554979 0.000000 5.397683 7.239109 4.302596 4.548465 5.245234 6.277285 5.960525 3.824563 5.548123 6.542616 6.260144 4.363592 4.561905 2.775636 3.281556 3.103028 7.155288 6.693146 7.480483 4.189896 3.452274 3.965031 2.760000 1.790640 6.543468 5.711258 5.268484 5.059818 0.000000 5.714471 7.369619 5.165924 5.297827 6.007742 6.337029 6.093966 4.515158 5.607605 6.744112 6.560619 5.226861 5.482319 3.219918 3.654179 3.813269 7.691393 7.278143 7.910044 4.339774 3.711458 4.007410 3.270670 2.328404 7.068713 6.185236 5.849250 5.444954 0.965146 0.000000 5.676200 6.469224 3.936148 3.838740 4.491312 6.268218 6.061193 3.015192 5.447651 5.722300 5.490168 4.213775 4.494678 1.799252 2.327898 3.168068 6.821353 6.470976 7.194550 3.868725 3.266701 3.506680 2.970768 2.140646 6.106951 5.104456 4.609478 4.528167 0.982577 1.547122 0.000000 4.270833 5.590661 6.177411 6.457594 7.168621 2.727736 3.085020 6.835528 3.089686 5.805615 5.047381 6.079822 6.984067 7.580878 8.472083 5.745476 2.525008 2.991543 1.483811 4.242344 4.680985 5.045874 5.688459 6.549554 2.965322 4.003182 4.846271 3.848752 8.089992 8.368588 7.871391 0.000000 3.599109 5.543850 5.995895 6.328709 7.124805 1.741525 2.178628 6.584562 2.195848 5.720286 5.004909 5.854170 6.766242 7.135854 8.052673 5.241562 2.910151 3.159900 1.972436 3.589982 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0.981518 7.236295 4.195670 5.298471 6.229972 3.111239 2.277913 5.306489 3.033118 6.887569 6.169881 3.607800 4.219855 5.519062 6.455676 2.245067 4.470044 3.750769 4.458297 3.254556 2.535209 4.051370 1.799897 2.656234 4.472224 4.765702 4.865931 4.063868 4.419416 4.758177 4.725469 4.794136 4.089502 5.080783 5.970383 6.651706 6.554124 3.009146 2.158259 3.011908 5.772854 6.468817 1.556269 6.174370 0.000000 6.323025 4.389010 4.144832 3.151081 3.697751 6.024090 6.139911 2.255733 5.065397 3.600434 3.583373 4.787415 5.337440 0.986620 1.555978 4.096929 6.172502 6.172984 6.512085 3.247283 3.226490 2.531403 4.002717 3.607562 5.254317 3.858872 3.470595 3.433353 3.199023 3.419884 2.279483 7.168755 6.699801 8.044573 9.675438 10.274877 10.116998 6.440241 6.369934 5.818923 1.744702 2.378234 7.083485 2.274210 5.537352 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:1.8169,-2.3394,-1.2152;-1.2761,4.4233,-.1038;-1.3647,-1.4144,2.206;-2.2773,.0799,2.2668;-2.7421,.339,3.0721;2.0769,.2437,-2.2843;2.1196,-.694,-2.0085;-2.9496,.0726,1.5451;1.1527,.4885,-2.0744;-1.8317,3.7538,.3146;-1.2047,3.0951,.6816;-.7929,-2.1854,1.986;-1.1646,-2.9451,2.4505;-3.9473,.0097,.0898;-4.8735,.1923,.2943;-.8967,-2.2049,.1866;2.1245,.7289,1.6903;2.0518,-.2972,1.6295;2.7076,1.0464,.8872;-.5252,.5469,-1.3451;-.7158,-.4034,-1.1675;-1.3763,.9684,-1.5784;-.8869,-2.1273,-.7914;-1.8122,-2.2953,-1.0774;1.1853,1.094,1.5374;-.2541,1.5827,1.1438;-.9398,1.0932,1.6516;-.324,1.207,.2284;-3.5786,-2.3221,-1.3699;-3.7914,-2.1481,-2.295;-3.7858,-1.4864,-.8966;3.4777,1.4878,-.3018;3.0179,1.0499,-1.0606;4.3832,1.1067,-.2737;6.0132,.3852,-.191;6.6195,.8524,-.7803;6.3941,.495,.6901;1.9036,-1.811,1.5257;1.9734,-2.0435,.5744;.9656,-1.9892,1.7554;-2.9057,1.9814,-1.4773;-3.4008,2.382,-2.2022;2.146,-3.1692,-1.5823;-2.5894,2.72,-.9048;.8377,-2.4061,-1.2247;-3.6507,.7522,-.4884; 0.3630186 0.1968935 0.1744865 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= 1.24D-04 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= 524 524 524 524 524 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.67082401465 -1147.67082401 1 1.143717759814e+03 -5.590307066459e+03 1.850808530339e+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. PT14320S Tue Nov 5 15:52:39 2024 -19.16743 -19.14006 -19.13592 -19.13568 -19.13428 -19.13416 -19.13371 -19.12874 -19.12821 -19.12675 -19.12570 -19.12348 -19.12210 -19.12065 -19.11599 -1.07260 -1.03685 -1.03017 -1.02925 -1.02718 -1.02483 -1.02045 -1.01819 -1.01540 -1.01248 -1.00895 -1.00650 -1.00243 -0.99947 -0.99342 -0.56660 -0.56552 -0.55313 -0.55078 -0.54852 -0.54300 -0.54121 -0.54007 -0.53799 -0.53631 -0.53525 -0.53447 -0.53348 -0.53042 -0.52576 -0.52039 -0.44633 -0.44163 -0.43903 -0.43221 -0.42334 -0.41801 -0.41479 -0.40750 -0.40422 -0.40338 -0.39454 -0.39134 -0.38634 -0.38342 -0.37191 -0.33730 -0.33626 -0.33562 -0.33526 -0.33290 -0.33155 -0.33114 -0.32929 -0.32776 -0.32720 -0.32552 -0.32404 -0.31960 -0.31591 -0.00368 0.01863 0.03045 0.03852 0.04059 0.06256 0.06478 0.07144 0.07362 0.08269 0.09462 0.10199 0.10433 0.10968 0.11180 0.11341 0.11840 0.12656 0.12970 0.13507 0.13788 0.14399 0.15019 0.15063 0.15467 0.15786 0.16243 0.16587 0.16914 0.17279 0.17543 0.18254 0.18409 0.18875 0.19263 0.19966 0.20240 0.20405 0.21231 0.21498 0.21809 0.22214 0.22837 0.22972 0.23163 0.23837 0.23861 0.24201 0.24724 0.25162 0.25367 0.25722 0.26252 0.26263 0.26511 0.26885 0.27246 0.27647 0.27903 0.28191 0.28431 0.28582 0.28780 0.28882 0.29477 0.29832 0.30319 0.30798 0.31550 0.32072 0.32531 0.33095 0.33709 0.34281 0.35546 0.36415 0.37796 0.38498 0.39355 0.41181 0.42336 0.43018 0.45136 0.45805 0.46562 0.47289 0.47923 0.48893 0.49323 0.50166 0.50561 0.50820 0.51518 0.52126 0.53255 0.54118 0.55276 0.55464 0.56409 0.57157 0.57637 0.58056 0.58393 0.59217 0.59423 0.60164 0.60613 0.62072 0.62268 0.62970 0.64066 0.64334 0.65070 0.65888 0.66094 0.67253 0.68264 0.68532 0.69835 0.70871 0.72203 0.73478 0.93355 0.94449 0.95304 0.95960 0.96572 0.97021 0.97466 0.97892 0.98348 0.98693 0.99826 1.00747 1.00958 1.02081 1.02396 1.02691 1.03334 1.04401 1.04586 1.04662 1.05489 1.05896 1.06624 1.07165 1.07595 1.08258 1.08429 1.08823 1.09717 1.10240 1.10555 1.10942 1.11407 1.12147 1.12571 1.12915 1.13562 1.13864 1.14595 1.15550 1.16285 1.17727 1.19669 1.20019 1.20923 1.21450 1.22937 1.24936 1.26365 1.27248 1.27632 1.27903 1.28128 1.29378 1.29960 1.30453 1.30925 1.32188 1.32325 1.33354 1.33605 1.34118 1.35030 1.35344 1.36377 1.36806 1.37926 1.39095 1.39420 1.40092 1.40762 1.40899 1.41886 1.43938 1.44244 1.45132 1.46029 1.46473 1.47463 1.47887 1.49716 1.50129 1.53199 1.54047 1.55363 1.55874 1.56612 1.57272 1.57997 1.59115 1.59474 1.59977 1.61377 1.61708 1.61812 1.62389 1.63111 1.63638 1.63857 1.65896 1.67026 1.68229 1.69471 1.70277 1.70925 1.72653 1.73075 1.73782 1.74551 1.74987 1.76271 1.77802 1.78198 1.80444 1.82425 1.83288 1.84139 1.84764 1.86269 1.88014 1.90666 1.97162 2.01561 2.02638 2.03947 2.04352 2.04573 2.05198 2.06224 2.08741 2.20931 2.21963 2.22744 2.23484 2.25505 2.26563 2.26872 2.27718 2.29910 2.31374 2.31980 2.33800 2.34809 2.36961 2.38892 2.40238 2.40479 2.41410 2.44473 2.45194 2.47244 2.48736 2.55054 2.56070 2.56350 2.56711 2.58177 2.58823 2.59929 2.60247 2.61779 2.62917 2.68306 2.69707 2.71015 2.71827 2.72865 2.73848 2.74505 2.75046 2.76374 2.77265 2.77625 2.79130 2.79741 2.81163 2.83174 2.84621 2.86520 2.87248 2.89637 2.90611 2.91262 2.94054 3.07047 3.07470 3.07758 3.08199 3.08606 3.09235 3.09364 3.10097 3.10993 3.11200 3.11878 3.11910 3.12730 3.13058 3.13687 3.14515 3.14850 3.15488 3.15806 3.16255 3.16561 3.17154 3.17914 3.18081 3.18203 3.20073 3.21101 3.21902 3.28430 3.28858 3.29185 3.29271 3.29971 3.30743 3.30929 3.31610 3.32006 3.32522 3.33212 3.34064 3.34546 3.36633 3.38078 3.39869 3.51391 3.66474 3.68236 3.70046 3.70307 3.70705 3.71424 3.72068 3.72694 3.73442 3.74477 3.74992 3.76034 3.77065 3.79781 3.87703 3.88667 3.90323 3.90781 3.91766 3.92153 3.92400 3.92804 3.93305 3.94161 3.94598 3.95529 3.95890 3.97625 3.99431 4.00642 4.96957 4.97528 5.00199 5.00685 5.01430 5.03013 5.03190 5.04191 5.04776 5.05234 5.07380 5.10698 5.14299 5.15688 5.23139 5.36752 5.37745 5.38574 5.39712 5.42952 5.44640 5.45890 5.46083 5.46988 5.47417 5.48718 5.49661 5.52335 5.55664 5.59546 5.64576 5.65567 5.65958 5.66489 5.66968 5.67652 5.68391 5.70060 5.72385 5.73035 5.73376 5.74435 5.75452 5.77684 5.78568 49.84881 49.87044 49.87719 49.88093 49.90747 49.91433 49.91574 49.92546 49.93316 49.93920 49.95055 49.95590 49.96469 49.96694 49.99172 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 -0.715992 0.318550 0.411633 -0.738871 0.351505 -0.686130 0.342950 0.387165 0.347257 -0.715329 0.389141 -0.759008 0.355456 -0.716891 0.340439 0.389968 -0.677993 0.483069 0.512368 -0.782451 0.391017 0.402441 -0.838562 0.463286 0.470161 -0.832380 0.438234 0.439393 -0.732874 0.317914 0.405121 -0.842798 0.417183 0.448330 -0.649940 0.329566 0.326403 -0.710331 0.365855 0.389648 -0.754390 0.356566 0.355865 0.410516 0.378325 0.418616 1.00000 -6.8529 0.4830 1.5894 7.0514 -15.1784 -83.4388 -84.4586 -4.9692 2.9295 -5.9254 45.8468 -22.4135 -23.4333 -4.9692 2.9295 -5.9254 156.1735 0.1686 35.4684 9.7095 97.6945 -5.6262 -98.2723 -21.3712 -37.4574 49.6923 -1128.6725 -1681.2876 -1155.4418 300.9132 100.8576 -150.1422 -148.2151 9.7207 -2.6008 -1153.3370 -693.2841 -430.8500 -44.3918 -6.2477 -0.1939 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTA LAMSABHI 05-Nov-2024 0 Wavefunction 14H2OH3O CONF190 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.670824 RMSD=7.404e-09 Dipole=-0.613994,-2.6917845,-0.2713842 Quadrupole=-13.3303551,32.4375434,-19.1071883,5.8104367,1.7872699,-8.654 PG=C01 [X(H31O15)] 0 -1.2792444368 2.3812574042 1.7265074235 0 3.7538215542 -2.2918162697 -1.3338390684 0 -2.4106374075 -1.1002801089 -1.3200465388 0 -1.2732842596 -2.3456158362 -1.7943385524 0 -1.4451260574 -2.8995193706 -2.5658945409 0 1.5111883637 2.0705623827 1.7331267381 0 0.5692679881 2.3220187203 1.8150750243 0 -1.1362343996 -2.9587443916 -1.033926119 0 1.4641208952 1.1051710613 1.5786194455 0 2.8776201729 -2.6919211962 -1.3979898668 0 2.2692468179 -1.9452909304 -1.5825918497 0 -2.9042509616 -0.3501920494 -0.9156322338 0 -3.8424885419 -0.5527827147 -1.0148353409 0 -0.8310993841 -3.8365354873 0.4673338104 0 -0.9324693134 -4.7886857155 0.3408008148 0 -2.2470106351 -0.3539440365 0.7627875349 0 0.4205859113 1.7968624278 -2.1101906275 0 -0.4939989238 1.9749115753 -1.6700566278 0 1.1342910995 2.3275843787 -1.5672978218 0 0.8966318994 -0.5732143689 1.1183807339 0 -0.065671602 -0.5398805302 1.3276972467 0 1.1946658631 -1.4872339586 1.2974525382 0 -1.7969704264 -0.3128782406 1.6336813704 0 -2.0240168798 -1.1551997533 2.0865632105 0 0.6190213982 0.8067690122 -1.9723756043 0 0.920985512 -0.685582406 -1.5886115495 0 0.1459377045 -1.2594564601 -1.7826909801 0 0.9228081486 -0.6165647982 -0.5990011355 0 -2.2909961851 -2.8465575986 2.6104152581 0 -1.8195405221 -3.0470922178 3.4283529868 0 -1.7636027493 -3.2716197198 1.8986322113 0 2.1464229284 3.0297679826 -0.7401196844 0 1.9531198016 2.7275431716 0.1820033212 0 1.9750196383 3.9973763071 -0.7525359471 0 1.6221258908 5.7461744414 -0.7915540623 0 2.3926844702 6.2525889547 -0.5033221689 0 1.4569983251 6.0441144239 -1.6956784222 0 -1.8460580876 2.1984720961 -1.0019529134 0 -1.6734012918 2.3705315032 -0.050907434 0 -2.2842231674 1.3197505816 -1.0185694363 0 1.75904983 -3.2175886305 1.0470299677 0 2.3001483253 -3.7563066577 1.6370518719 0 -1.8177484519 2.9176412503 2.3214078997 0 2.2660865535 -3.1168404045 0.2067319628 0 -1.5328533288 1.4482111698 1.8952819309 0 0.120353791 -3.6968173292 0.6878655344 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:-1.2792,2.3813,1.7265;3.7538,-2.2918,-1.3338;-2.4106,-1.1003,-1.32;-1.2733,-2.3456,-1.7943;-1.4451,-2.8995,-2.5659;1.5112,2.0706,1.7331;.5693,2.322,1.8151;-1.1362,-2.9587,-1.0339;1.4641,1.1052,1.5786;2.8776,-2.6919,-1.398;2.2692,-1.9453,-1.5826;-2.9043,-.3502,-.9156;-3.8425,-.5528,-1.0148;-.8311,-3.8365,.4673;-.9325,-4.7887,.3408;-2.247,-.3539,.7628;.4206,1.7969,-2.1102;-.494,1.9749,-1.6701;1.1343,2.3276,-1.5673;.8966,-.5732,1.1184;-.0657,-.5399,1.3277;1.1947,-1.4872,1.2975;-1.797,-.3129,1.6337;-2.024,-1.1552,2.0866;.619,.8068,-1.9724;.921,-.6856,-1.5886;.1459,-1.2595,-1.7827;.9228,-.6166,-.599;-2.291,-2.8466,2.6104;-1.8195,-3.0471,3.4284;-1.7636,-3.2716,1.8986;2.1464,3.0298,-.7401;1.9531,2.7275,.182;1.975,3.9974,-.7525;1.6221,5.7462,-.7916;2.3927,6.2526,-.5033;1.457,6.0441,-1.6957;-1.8461,2.1985,-1.002;-1.6734,2.3705,-.0509;-2.2842,1.3198,-1.0186;1.7591,-3.2176,1.047;2.3001,-3.7563,1.6371;-1.8177,2.9176,2.3214;2.2661,-3.1168,.2067;-1.5329,1.4482,1.8953;.1204,-3.6968,.6879; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF190/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 CONF190 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 1448.1414388999 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) -0.0484195455 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 7.518982 0.000000 4.762630 6.278575 0.000000 5.894041 5.048440 1.751966 0.000000 6.807263 5.377390 2.391989 0.965214 0.000000 2.807684 5.784983 5.895492 6.300709 7.205768 0.000000 1.851581 6.429970 5.515519 6.181398 7.107400 0.978345 0.000000 6.012991 4.944430 2.271532 0.986375 1.563921 6.321341 6.237949 0.000000 3.029244 5.026397 5.317897 5.547807 6.455870 0.978810 1.528853 5.486588 0.000000 7.264926 0.965364 5.523139 4.184140 4.482548 5.861082 6.386851 4.039154 5.027533 0.000000 6.500842 1.544642 4.762803 3.571362 3.959041 5.262672 5.713493 3.595195 4.466184 0.980639 0.000000 4.133082 6.948002 0.984803 2.722847 3.369196 5.689647 5.163604 3.153478 5.236606 6.256708 5.454746 0.000000 4.763798 7.799354 1.563043 3.228419 3.695985 6.564685 5.977999 3.621164 6.134731 7.062760 6.294024 0.964974 0.000000 6.359819 5.162546 3.629981 2.744728 3.233497 6.479379 6.457958 1.765618 5.560886 4.306295 4.170270 4.285457 4.695564 0.000000 7.310849 5.567773 4.306708 3.262448 3.504375 7.413455 7.415579 2.297842 6.481773 4.683652 4.694179 5.016650 5.314963 0.965855 0.000000 3.057230 6.645388 2.218556 3.384345 4.266509 4.576445 4.024862 3.353653 4.070270 6.032987 5.331957 1.802518 2.396879 3.771013 4.644677 0.000000 4.236885 5.332024 4.127177 4.486545 5.073909 4.004424 3.963030 5.118382 3.895475 5.166568 4.207092 4.134169 4.989433 6.320247 7.155946 4.471694 0.000000 3.509754 6.030090 3.640441 4.392003 5.046508 3.951149 3.660213 5.015784 3.891604 5.763780 4.796995 3.432867 4.246285 6.201209 7.069799 3.796755 1.030478 0.000000 4.083771 5.315572 4.937399 5.261822 5.913814 3.331803 3.429246 5.777979 3.391147 5.316324 4.421066 4.889272 5.776683 6.782246 7.652035 4.904395 1.042005 1.669211 0.000000 3.719296 4.138902 4.142675 4.041519 4.946656 2.783011 2.995818 3.802068 1.830530 3.839968 3.325946 4.316672 5.197143 3.749424 4.660519 3.171280 4.033306 4.025194 3.960301 0.000000 3.188237 4.974091 3.580986 3.803435 4.757189 3.076568 2.971726 3.546022 2.260403 4.552320 3.987080 3.622988 4.444319 3.491996 4.447207 2.260959 4.185199 3.936264 4.247736 0.985369 0.000000 4.611892 3.757702 4.472052 4.048057 4.887587 3.598321 3.894799 3.610231 2.621493 3.398384 3.107925 4.794969 5.620747 3.211236 4.042211 3.662697 4.795469 4.862525 4.771088 0.977918 1.576973 0.000000 2.745000 6.598005 3.117867 4.019650 4.944790 4.078553 3.546078 3.814880 3.556489 6.058273 5.435376 2.779651 3.355047 3.835288 4.738328 0.981162 4.835818 4.224500 5.080414 2.754778 1.772724 3.231416 0.000000 3.631922 6.809880 3.428918 4.128206 5.002312 4.798764 4.346249 3.711925 4.187408 6.207227 5.702548 3.230484 3.645328 3.351793 4.176288 1.563368 5.683617 5.123548 5.954443 3.131497 2.188518 3.330595 0.982933 0.000000 4.445690 4.453755 3.638846 3.681039 4.283637 4.015456 4.079613 4.259190 3.662349 4.203810 3.232493 3.855997 4.761338 5.441995 6.250362 4.128258 1.019144 1.641575 1.656041 3.396203 3.629428 4.035541 4.482664 5.225893 0.000000 5.023598 3.266475 3.368058 2.759140 3.384536 4.356446 4.555705 3.115621 3.678742 2.808941 1.845186 3.898438 4.799744 4.150327 4.898304 3.959200 2.585532 3.014472 3.020783 2.709433 3.082139 3.007809 4.231946 4.732915 1.570213 0.000000 5.253610 3.779426 2.602970 1.787196 2.415512 5.031293 5.094123 2.256589 4.315956 3.108382 2.240279 3.298819 4.122685 3.557886 4.257656 3.609102 3.086061 3.298991 3.726942 3.074197 3.199544 3.261748 4.042586 4.437420 2.128163 0.983716 0.000000 4.386794 3.370622 3.444669 3.039946 3.832449 3.606337 3.819428 3.148749 2.828326 2.960874 2.132102 3.849362 4.783831 3.818570 4.661746 3.459941 2.891462 3.141696 3.106499 1.718128 2.166827 2.104402 3.531896 4.023203 2.001080 0.992016 1.554979 0.000000 5.397683 7.239109 4.302596 4.548465 5.245234 6.277285 5.960525 3.824563 5.548123 6.542616 6.260144 4.363592 4.561905 2.775636 3.281556 3.103028 7.155288 6.693146 7.480483 4.189896 3.452274 3.965031 2.760000 1.790640 6.543468 5.711258 5.268484 5.059818 0.000000 5.714471 7.369619 5.165924 5.297827 6.007742 6.337029 6.093966 4.515158 5.607605 6.744112 6.560619 5.226861 5.482319 3.219918 3.654179 3.813269 7.691393 7.278143 7.910044 4.339774 3.711458 4.007410 3.270670 2.328404 7.068713 6.185236 5.849250 5.444954 0.965146 0.000000 5.676200 6.469224 3.936148 3.838740 4.491312 6.268218 6.061193 3.015192 5.447651 5.722300 5.490168 4.213775 4.494678 1.799252 2.327898 3.168068 6.821353 6.470976 7.194550 3.868725 3.266701 3.506680 2.970768 2.140646 6.106951 5.104456 4.609478 4.528167 0.982577 1.547122 0.000000 4.270833 5.590661 6.177411 6.457594 7.168621 2.727736 3.085020 6.835528 3.089686 5.805615 5.047381 6.079822 6.984067 7.580878 8.472083 5.745476 2.525008 2.991543 1.483811 4.242344 4.680985 5.045874 5.688459 6.549554 2.965322 4.003182 4.846271 3.848752 8.089992 8.368588 7.871391 0.000000 3.599109 5.543850 5.995895 6.328709 7.124805 1.741525 2.178628 6.584562 2.195848 5.720286 5.004909 5.854170 6.766242 7.135854 8.052673 5.241562 2.910151 3.159900 1.972436 3.589982 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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:1.8169,-2.3394,-1.2152;-1.2761,4.4233,-.1038;-1.3647,-1.4144,2.206;-2.2773,.0799,2.2668;-2.7421,.339,3.0721;2.0769,.2437,-2.2843;2.1196,-.694,-2.0085;-2.9496,.0726,1.5451;1.1527,.4885,-2.0744;-1.8317,3.7538,.3146;-1.2047,3.0951,.6816;-.7929,-2.1854,1.986;-1.1646,-2.9451,2.4505;-3.9473,.0097,.0898;-4.8735,.1923,.2943;-.8967,-2.2049,.1866;2.1245,.7289,1.6903;2.0518,-.2972,1.6295;2.7076,1.0464,.8872;-.5252,.5469,-1.3451;-.7158,-.4034,-1.1675;-1.3763,.9684,-1.5784;-.8869,-2.1273,-.7914;-1.8122,-2.2953,-1.0774;1.1853,1.094,1.5374;-.2541,1.5827,1.1438;-.9398,1.0932,1.6516;-.324,1.207,.2284;-3.5786,-2.3221,-1.3699;-3.7914,-2.1481,-2.295;-3.7858,-1.4864,-.8966;3.4777,1.4878,-.3018;3.0179,1.0499,-1.0606;4.3832,1.1067,-.2737;6.0132,.3852,-.191;6.6195,.8524,-.7803;6.3941,.495,.6901;1.9036,-1.811,1.5257;1.9734,-2.0435,.5744;.9656,-1.9892,1.7554;-2.9057,1.9814,-1.4773;-3.4008,2.382,-2.2022;2.146,-3.1692,-1.5823;-2.5894,2.72,-.9048;.8377,-2.4061,-1.2247;-3.6507,.7522,-.4884; 0.3630186 0.1968935 0.1744865 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= 6.02D-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= 914 914 914 914 914 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.68296141192 -1147.71064729344 -0.027685881527 -1147.71074839425 -0.000101100803 -1147.71076714797 -0.000018753729 -1147.71077668069 -0.000009532720 -1147.71077676041 -0.000000079713 -1147.71077679159 -0.000000031183 -1147.71077679178 -0.000000000188 -1147.71077679 8 1.143618715437e+03 -5.590520976084e+03 1.851081531564e+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. 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3.35788 3.36541 3.36854 3.37590 3.37869 3.39241 3.39877 3.40205 3.41165 3.41506 3.42013 3.42371 3.43019 3.43633 3.44435 3.45133 3.46323 3.46666 3.47118 3.47318 3.47485 3.48288 3.49277 3.49706 3.50587 3.50842 3.51951 3.52188 3.52916 3.53224 3.54681 3.54829 3.55360 3.56612 3.56890 3.57609 3.58291 3.58693 3.59323 3.60298 3.61197 3.61996 3.63168 3.64548 3.66761 3.67606 3.69243 3.78051 3.80306 3.81533 3.83188 3.84368 3.85070 3.88120 3.88870 3.94234 3.95201 3.95411 3.97252 3.98388 4.00804 4.01376 4.02098 4.02482 4.02954 4.03369 4.04401 4.05048 4.05792 4.06255 4.07218 4.08660 4.10078 4.12006 4.12101 4.13902 4.14517 4.15667 4.15877 4.17926 4.18366 4.19756 4.20281 4.20571 4.21420 4.22082 4.23306 4.24359 4.25348 4.26646 4.27179 4.28111 4.30837 4.31613 4.32287 4.33370 4.33828 4.36146 4.37246 4.38383 4.38830 4.40708 4.41506 4.41865 4.42585 4.43301 4.45616 4.46079 4.47989 4.55896 4.63240 4.63899 4.64703 4.65309 4.65772 4.66179 4.66699 4.67661 4.72827 4.74245 4.75306 4.76037 4.76800 4.78122 4.79652 4.82297 4.84121 4.85249 4.85961 4.86447 4.86663 4.87317 4.88501 4.89240 4.91482 4.92560 4.93965 4.94293 4.95073 4.99404 5.02588 5.03241 5.04660 5.05430 5.06209 5.07901 5.10285 5.11861 5.13258 5.14333 5.14635 5.16600 5.17683 5.18132 5.18970 5.19961 5.20317 5.20998 5.22039 5.22305 5.22513 5.23275 5.24466 5.24918 5.25985 5.26231 5.27192 5.27709 5.28326 5.29520 5.30353 5.30851 5.30972 5.32383 5.32796 5.33565 5.34005 5.34733 5.35248 5.35867 5.36261 5.36413 5.37187 5.37717 5.38666 5.38771 5.39419 5.40322 5.40683 5.41071 5.41275 5.41474 5.42606 5.43406 5.43577 5.44047 5.44773 5.45556 5.45837 5.46545 5.46995 5.47434 5.48190 5.49293 5.49774 5.51048 5.52022 5.53992 5.54831 5.55511 5.56606 5.56657 5.57067 5.57381 5.57599 5.57947 5.58235 5.58994 5.59113 5.59214 5.59425 5.60134 5.60457 5.61657 5.62293 5.62710 5.63166 5.63666 5.64524 5.65913 5.66460 5.67949 5.68858 5.69636 5.71697 5.72229 5.73287 5.74095 5.74875 5.75873 5.76589 5.77049 5.77956 5.79003 5.80337 5.81032 5.86028 5.86619 5.87349 5.88814 5.89059 5.91482 5.93989 5.95069 5.95877 5.98352 5.98846 6.01096 6.05020 6.72890 6.78093 6.92196 6.92936 6.94562 6.95653 6.96099 6.97575 6.97750 6.98336 6.98719 6.99156 6.99326 6.99745 7.00216 7.00439 7.01305 7.02036 7.02844 7.04363 7.06155 7.06616 7.07342 7.07652 7.08866 7.10701 7.11444 7.13154 7.15453 7.15838 7.21352 14.36438 14.36762 14.36912 14.37061 14.37818 14.38085 14.38374 14.38840 14.39257 14.39377 14.39549 14.40147 14.40445 14.40717 14.41078 14.41754 14.41906 14.42299 14.42365 14.42761 14.43573 14.43786 14.43876 14.44308 14.44913 14.45332 14.45697 14.45874 14.46295 14.46512 14.46669 14.47478 14.47573 14.48044 14.48291 14.49111 14.49468 14.50057 14.50385 14.51010 14.51763 14.52004 14.54200 14.55819 14.57706 14.63887 14.66632 14.67259 14.67439 14.67758 14.68233 14.68356 14.68955 14.69336 14.69585 14.69797 14.71251 14.73228 14.77223 14.84399 14.88854 15.04012 15.05131 15.05286 15.05634 15.05769 15.06090 15.06196 15.06737 15.06832 15.06859 15.06948 15.07694 15.09486 15.10604 49.95513 50.00411 50.00737 50.01614 50.02437 50.03623 50.04156 50.05256 50.06380 50.06928 50.07869 50.08209 50.09116 50.12204 50.14561 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 -0.703548 0.292883 0.456670 -0.755996 0.306671 -0.794563 0.383625 0.457164 0.381232 -0.771684 0.463796 -0.762522 0.300578 -0.774875 0.305314 0.437197 -0.898907 0.627429 0.644891 -0.842055 0.448448 0.395781 -0.862340 0.464449 0.584120 -0.997531 0.451705 0.565112 -0.796640 0.291059 0.491474 -1.001692 0.507315 0.500644 -0.626316 0.307706 0.304584 -0.851960 0.416557 0.433651 -0.741507 0.307504 0.311892 0.454410 0.400675 0.487598 1.00000 -6.5538 0.4706 1.7040 6.7880 -15.5430 -82.4307 -83.5581 -5.0614 2.6860 -5.7868 44.9676 -21.9201 -23.0475 -5.0614 2.6860 -5.7868 152.6723 0.1929 35.5986 8.1562 94.2543 -5.1990 -94.8930 -20.6046 -36.3790 48.2216 -1197.9830 -1668.5981 -1146.3750 286.1793 92.3624 -147.4474 -143.9006 9.2197 -3.7330 -1137.5642 -688.2774 -428.4213 -42.8946 -5.9360 -0.6889 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTA LAMSABHI 05-Nov-2024 0 Single Point 14H2OH3O CONF190 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.7107768 RMSD=7.846e-09 Dipole=-0.6121033,-2.578808,-0.3274155 Quadrupole=-13.0852799,31.8969858,-18.8117059,5.627501,1.7539066,-8.313672 PG=C01[X(H31O15)] 0 -1.2792444368 2.3812574042 1.7265074235 0 3.7538215542 -2.2918162697 -1.3338390684 0 -2.4106374075 -1.1002801089 -1.3200465388 0 -1.2732842596 -2.3456158362 -1.7943385524 0 -1.4451260574 -2.8995193706 -2.5658945409 0 1.5111883637 2.0705623827 1.7331267381 0 0.5692679881 2.3220187203 1.8150750243 0 -1.1362343996 -2.9587443916 -1.033926119 0 1.4641208952 1.1051710613 1.5786194455 0 2.8776201729 -2.6919211962 -1.3979898668 0 2.2692468179 -1.9452909304 -1.5825918497 0 -2.9042509616 -0.3501920494 -0.9156322338 0 -3.8424885419 -0.5527827147 -1.0148353409 0 -0.8310993841 -3.8365354873 0.4673338104 0 -0.9324693134 -4.7886857155 0.3408008148 0 -2.2470106351 -0.3539440365 0.7627875349 0 0.4205859113 1.7968624278 -2.1101906275 0 -0.4939989238 1.9749115753 -1.6700566278 0 1.1342910995 2.3275843787 -1.5672978218 0 0.8966318994 -0.5732143689 1.1183807339 0 -0.065671602 -0.5398805302 1.3276972467 0 1.1946658631 -1.4872339586 1.2974525382 0 -1.7969704264 -0.3128782406 1.6336813704 0 -2.0240168798 -1.1551997533 2.0865632105 0 0.6190213982 0.8067690122 -1.9723756043 0 0.920985512 -0.685582406 -1.5886115495 0 0.1459377045 -1.2594564601 -1.7826909801 0 0.9228081486 -0.6165647982 -0.5990011355 0 -2.2909961851 -2.8465575986 2.6104152581 0 -1.8195405221 -3.0470922178 3.4283529868 0 -1.7636027493 -3.2716197198 1.8986322113 0 2.1464229284 3.0297679826 -0.7401196844 0 1.9531198016 2.7275431716 0.1820033212 0 1.9750196383 3.9973763071 -0.7525359471 0 1.6221258908 5.7461744414 -0.7915540623 0 2.3926844702 6.2525889547 -0.5033221689 0 1.4569983251 6.0441144239 -1.6956784222 0 -1.8460580876 2.1984720961 -1.0019529134 0 -1.6734012918 2.3705315032 -0.050907434 0 -2.2842231674 1.3197505816 -1.0185694363 0 1.75904983 -3.2175886305 1.0470299677 0 2.3001483253 -3.7563066577 1.6370518719 0 -1.8177484519 2.9176412503 2.3214078997 0 2.2660865535 -3.1168404045 0.2067319628 0 -1.5328533288 1.4482111698 1.8952819309 0 0.120353791 -3.6968173292 0.6878655344