Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 14H2OH3O CONF102 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:1.31,.2653,3.559;-4.2232,.5651,.6967;2.0112,-.9224,.2929;2.0684,2.459,-2.1032;2.4603,3.2589,-2.4662;-.4767,-1.6425,2.9973;.1645,-.9492,3.3004;2.303,2.4457,-1.1408;-.2318,-2.4487,3.4635;-3.4741,-.0396,.6827;-3.3843,-.386,1.609;2.9196,-.5849,.1097;3.527,-1.2153,.5095;-3.1088,-.9219,3.1636;-2.1644,-1.1887,3.1639;-.502,.1754,.2087;.3143,-.6447,-3.2233;-.0967,.2806,-2.9244;1.3148,-.571,-2.9691;2.7317,-.2213,-2.6017;2.8676,-.4678,-1.6601;2.6609,.754,-2.5669;-1.0295,1.0056,.128;-1.9505,.7267,.3325;-.121,-1.3703,-2.6629;-.8429,-2.4015,-1.7376;-1.8122,-2.1771,-1.6511;-.7947,-3.3119,-2.0494;.3699,2.3063,2.0071;-.0697,3.0971,2.3345;-.2429,1.8956,1.3518;.3724,-1.2939,.4388;-.037,-1.8647,-.2417;.0438,-1.5818,1.3176;2.7291,2.2079,.4821;2.8691,1.2434,.4737;1.9237,2.3346,1.0171;-.5038,1.5763,-2.4493;-.7818,1.4078,-1.5153;.3623,2.0333,-2.3614;-3.3747,-1.7288,-1.4777;-3.4454,-1.1536,-.6862;2.0425,-.0255,3.005;-3.5556,-1.1437,-2.2205;.9441,1.038,3.078;-3.5959,-1.7431,3.2829; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6521556/Gau-399134.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6521556/" chk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF102/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 CONF102 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 1 2 3 3 4 4 4 4 6 6 6 6 8 10 10 10 11 12 12 12 14 14 16 16 17 17 17 18 19 20 20 23 23 23 25 26 26 26 27 29 29 29 29 32 32 35 35 38 38 41 41 7 43 45 10 12 32 5 8 22 40 7 9 15 34 35 11 24 42 14 13 21 36 15 46 23 32 18 19 25 38 20 21 22 24 31 39 26 27 28 33 41 30 31 37 45 33 34 36 37 39 40 42 44 1.6894 0.9634 0.9811 0.9627 0.9862 1.6867 0.962 0.9906 1.8636 1.7773 0.9918 0.9629 1.7555 1.7596 1.6946 0.993 1.7411 1.7651 1.6674 0.9624 1.7744 1.8649 0.9814 0.9622 0.9869 1.7253 1.0557 1.0349 1.015 1.4389 1.505 0.9828 0.9784 0.9838 1.7054 1.7099 1.5622 0.9986 0.9635 1.7819 1.6348 0.9622 0.9867 1.8426 1.7564 0.978 0.9814 0.9747 0.9752 0.9889 0.9832 0.981 0.9628 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 7 7 43 5 5 5 8 8 22 7 7 7 9 9 15 2 2 2 11 11 24 3 3 3 13 13 21 11 11 15 18 18 19 19 19 21 4 16 16 16 24 24 31 25 25 25 27 27 28 30 30 30 31 31 37 3 3 3 16 16 33 26 6 8 8 36 18 18 39 27 27 42 1 1 1 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 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 29 29 29 32 32 32 32 32 32 33 34 35 35 35 38 38 38 41 41 41 43 45 45 8 22 40 22 40 40 9 15 34 15 34 34 11 24 42 24 42 42 13 21 36 21 36 36 15 46 46 19 25 25 21 22 22 20 24 31 39 31 39 39 27 28 33 28 33 33 31 37 45 37 45 45 16 33 34 33 34 34 32 32 36 37 37 39 40 40 42 44 44 102.152 103.7832 103.8469 106.3352 122.5034 122.3773 98.8642 111.4293 92.8626 105.8367 114.3171 94.3814 114.5211 114.5667 111.4704 106.0208 114.0402 114.855 105.1881 120.1147 96.1704 106.2638 100.4198 105.9221 118.4294 125.3218 97.4197 104.2797 107.8335 104.7828 104.1467 107.6548 109.2625 107.8073 99.9165 103.0587 160.6913 104.1749 97.6928 101.4764 115.5082 113.7039 120.007 110.5817 114.1406 95.1263 106.7933 107.367 122.248 106.5184 123.7402 122.3717 99.9799 107.8997 93.6113 107.0577 118.3666 117.8666 101.0695 101.5103 108.161 161.6701 164.5758 99.5963 107.436 104.5932 103.7694 101.4673 104.0293 108.3762 105.3303 104.6365 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 12 1 4 10 6 23 17 17 12 10 17 26 23 12 29 23 4 10 1 12 1 4 10 6 23 17 17 12 10 17 26 23 12 29 23 4 10 1 3 7 8 11 15 16 18 19 21 24 25 27 31 36 37 39 40 42 45 3 7 8 11 15 16 18 19 21 24 25 27 31 36 37 39 40 42 45 32 6 35 14 14 32 38 20 20 23 26 41 29 35 35 38 38 41 29 32 6 35 14 14 32 38 20 20 23 26 41 29 35 35 38 38 41 29 1 3 2 3 18 1 1 1 2 6 1 1 3 1 3 8 1 3 3 1 3 2 3 18 1 1 1 2 6 1 1 3 1 3 8 1 3 3 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 182.3826 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 171.4834 179.0327 175.9976 174.5855 178.0585 175.9685 178.8727 171.7935 173.41 177.367 177.547 168.8169 186.4928 171.591 173.6377 172.5349 177.0466 171.7726 170.6049 182.97 172.6932 177.8051 178.9425 177.0377 174.3646 189.6269 170.323 172.945 176.4251 177.91 177.6525 190.9699 180.3559 173.9806 192.0937 183.3856 180.4869 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 43 43 43 45 45 45 7 7 7 43 43 43 5 5 22 22 40 40 5 5 8 8 22 22 7 7 9 9 34 34 2 2 24 24 42 42 2 2 2 11 11 11 42 42 42 2 2 11 11 24 24 3 3 13 13 36 36 13 13 13 21 21 21 36 36 36 5 8 40 7 9 15 3 3 13 13 21 21 18 18 25 25 18 18 18 19 19 19 19 19 25 25 16 16 16 24 24 24 39 39 39 24 24 24 31 31 31 39 39 39 19 21 16 16 24 24 31 31 25 25 28 28 33 33 25 27 28 30 30 31 31 45 45 3 16 34 3 16 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 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 4 4 4 6 6 6 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 17 17 17 17 17 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 20 20 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 6 6 6 6 6 6 29 29 29 29 29 29 35 35 35 35 35 35 38 38 38 38 38 38 14 14 14 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 23 23 23 41 41 41 41 41 41 20 20 20 20 20 20 32 32 32 32 32 32 32 32 32 22 22 22 34 34 34 35 35 35 35 35 35 20 20 20 20 26 26 26 26 26 26 38 38 38 38 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 22 22 38 38 38 38 38 38 41 41 41 41 41 41 33 33 33 35 35 35 35 35 35 33 33 33 34 34 34 9 15 34 9 15 34 30 31 37 30 31 37 36 37 36 37 36 37 18 39 18 39 18 39 11 46 11 46 11 46 15 46 15 46 15 46 16 31 39 16 31 39 16 31 39 27 44 27 44 27 44 19 22 19 22 19 22 16 33 34 16 33 34 16 33 34 20 20 20 32 32 32 8 37 8 37 8 37 21 22 21 22 27 28 33 27 28 33 39 40 39 40 30 37 45 30 37 45 30 37 45 3 33 34 3 33 34 3 33 34 4 4 18 40 18 40 18 40 42 44 42 44 42 44 32 32 32 8 36 8 36 8 36 26 26 26 6 6 6 76.1026 -152.8842 -39.5142 -177.2846 -46.2714 67.0986 105.119 -19.6156 -120.4711 -150.1315 85.1338 -15.7216 -140.5187 111.5965 -13.5745 -121.4593 81.1531 -26.7317 126.0841 -129.0289 -103.5091 1.3778 -4.6542 100.2328 95.7029 -152.1378 -140.3749 -28.2156 -8.9469 103.2124 -156.487 92.6019 -36.0494 -146.9605 68.9251 -41.986 178.7271 75.5095 -74.6339 61.9023 -41.3153 168.5413 -60.5159 -163.7335 46.1231 156.5686 45.8955 -73.6165 175.7104 37.2266 -73.4465 2.7333 104.82 119.2114 -138.7019 -104.0652 -1.9785 159.5632 -89.5551 46.8635 -76.1191 34.7626 171.1812 22.9394 133.821 -89.7603 -179.7364 64.3576 -47.8541 -33.3435 -142.9746 84.9458 -89.2242 19.3154 144.6869 -106.7735 12.5477 121.0873 87.042 -19.0464 -26.624 -132.7124 41.1456 161.8823 -68.9876 152.6666 -86.5966 42.5335 -90.6155 16.2154 24.0023 130.8332 -163.9814 66.3574 -28.4267 -55.3457 174.9931 80.2089 90.4808 -39.1803 -133.9645 -173.4722 61.4798 -49.618 -55.2806 179.6714 68.5737 67.9495 -57.0985 -168.1962 54.6334 -56.4205 20.7162 -83.1851 -89.8976 166.2012 124.6465 20.7452 -91.5442 19.4597 143.0967 -105.8994 9.9969 121.0008 36.6258 -76.8192 159.4532 -83.5745 173.1942 34.3462 -68.885 142.7347 39.5035 -86.2986 30.145 136.2956 71.9106 -44.5955 -150.4391 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1484.3845274343 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= 7.66D-05 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Berny optimization. local minimum Step number 67 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00013 0.00068 0.00086 0.00153 0.00211 0.00289 0.00363 0.00407 0.00417 0.00434 0.00460 0.00499 0.00607 0.00628 0.00683 0.00691 0.00850 0.00879 0.00974 0.01028 0.01151 0.01183 0.01203 0.01342 0.01417 0.01511 0.01729 0.01932 0.01987 0.02133 0.02365 0.02470 0.02630 0.02839 0.02860 0.02975 0.03087 0.03285 0.03349 0.03405 0.03611 0.03682 0.03787 0.03880 0.03942 0.04138 0.04159 0.04291 0.04412 0.04481 0.04499 0.04637 0.04718 0.04931 0.05008 0.05152 0.05164 0.05347 0.05436 0.05468 0.05534 0.05688 0.05825 0.05938 0.06040 0.06122 0.06284 0.06342 0.06423 0.06532 0.06582 0.06621 0.06727 0.06866 0.06928 0.07014 0.07214 0.07319 0.07366 0.07518 0.07626 0.07748 0.07758 0.07924 0.07950 0.08089 0.08250 0.08627 0.08734 0.08761 0.08988 0.09168 0.09371 0.09568 0.09994 0.10219 0.10809 0.11186 0.11861 0.12409 0.12622 0.32210 0.35108 0.37938 0.40337 0.42647 0.42899 0.44329 0.45037 0.45799 0.46355 0.46587 0.47002 0.47513 0.48325 0.48426 0.48943 0.49180 0.49775 0.50096 0.50380 0.51318 0.52671 0.54754 0.54857 0.54924 0.54976 0.55020 0.55047 0.55297 0.56212 0.57848 -9.92331138e-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 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 3.30879 1.83593 1.85156 1.82378 1.86962 3.21342 1.82334 1.87115 3.47372 3.42120 1.86922 1.82410 3.36115 3.43351 3.26674 1.86924 3.36743 3.36238 3.26339 1.82421 3.47678 3.53461 1.85713 1.82394 1.86317 3.33647 1.96999 1.93888 1.91182 2.82106 2.93283 1.85411 1.85427 1.85625 3.28532 3.29228 3.01064 1.87751 1.82456 3.39725 3.20576 1.82276 1.86620 3.46323 3.43432 1.84926 1.85125 1.84422 1.84910 1.86772 1.85702 1.85784 1.82430 1.80711 1.83652 1.80933 1.86126 2.18856 2.16712 1.65768 1.90899 1.60996 1.85123 2.11950 1.60653 2.02042 2.09734 1.74226 1.85614 2.09316 2.05703 1.80139 2.05120 1.59023 1.86418 1.61795 2.00860 1.92489 2.34139 1.50307 1.93130 1.92826 1.83556 1.81847 1.88861 1.92200 1.90931 1.74156 1.81583 2.85246 1.82115 1.77814 1.77598 2.00507 2.00379 2.03041 1.91621 2.03011 1.57434 1.86834 1.83715 2.21165 1.86659 2.21266 2.24358 1.77367 1.82775 1.46209 1.82995 2.15990 1.91555 1.81156 1.82210 1.89246 2.82976 2.74947 1.79264 1.91475 1.81993 1.80091 1.76610 1.82748 1.95478 1.90176 1.83610 3.06289 2.99116 3.08276 3.06387 3.09082 3.14553 3.06218 3.14997 3.00438 2.99647 3.10343 3.07986 2.92328 3.15637 2.95463 3.07079 3.01228 3.10275 2.93679 2.96244 3.19194 2.95987 3.11927 3.13589 3.11824 3.03123 3.36317 3.08098 3.02830 3.06399 3.10322 3.08638 3.29309 3.13635 3.00978 3.34369 3.13696 3.16718 1.59135 -2.24817 -0.51562 -2.81924 -0.37558 1.35698 1.64822 -0.57217 -2.31837 -2.78726 1.27554 -0.47066 -2.45578 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-0.00002 -0.00001 -0.00026 -0.00019 -0.00006 -0.00011 -0.00001 -0.00004 0.00003 -0.00036 -0.00012 -0.00015 0.00003 -0.00022 0.00014 -0.00002 0.00001 -0.00004 -0.00018 0.00009 -0.00003 0.00004 0.00004 -0.00015 0.00022 -0.00015 0.00016 -0.00031 -0.00041 -0.00032 -0.00020 -0.00037 -0.00028 -0.00016 0.00016 0.00013 -0.00013 0.00031 0.00028 0.00003 0.00021 0.00026 -0.00006 -0.00001 -0.00010 -0.00005 -0.00031 -0.00038 0.00005 -0.00002 0.00005 -0.00003 -0.00002 -0.00075 -0.00002 -0.00075 0.00012 -0.00061 -0.00001 0.00037 0.00005 0.00043 0.00005 0.00043 0.00025 0.00054 0.00005 -0.00012 0.00017 -0.00032 -0.00004 0.00025 -0.00024 0.00001 -0.00010 0.00005 -0.00006 0.00036 0.00026 0.00004 0.00007 -0.00004 -0.00001 -0.00018 -0.00016 0.00055 0.00088 0.00006 0.00014 0.00048 -0.00035 -0.00009 0.00025 -0.00058 0.00018 0.00023 -0.00008 -0.00083 -0.00065 -0.00110 0.00025 0.00012 -0.00057 -0.00071 -0.00002 -0.00016 0.00000 0.00005 0.00002 0.00007 -0.00035 -0.00033 -0.00002 -0.00037 -0.00035 -0.00004 0.00001 -0.00005 -0.00002 -0.00008 0.00047 0.00008 0.00006 0.00022 -0.00016 -0.00018 0.00069 0.00030 0.00029 0.00037 0.00037 0.00040 0.00002 0.00002 0.00005 0.00014 0.00013 0.00017 0.00002 0.00018 -0.00007 0.00000 -0.00010 -0.00003 -0.00021 -0.00013 -0.00014 0.00002 -0.00021 -0.00005 -0.00037 -0.00021 0.00064 0.00083 0.00085 -0.00082 -0.00080 -0.00035 -0.00034 0.00012 0.00013 -0.00116 -0.00064 -0.00025 0.00122 0.00068 0.00045 3.30908 1.83593 1.85156 1.82378 1.86963 3.21339 1.82334 1.87112 3.47356 3.42101 1.86919 1.82410 3.36127 3.43390 3.26697 1.86926 3.36729 3.36218 3.26312 1.82421 3.47693 3.53438 1.85713 1.82395 1.86316 3.33666 1.96999 1.93887 1.91182 2.82109 2.93293 1.85411 1.85429 1.85625 3.28516 3.29233 3.01061 1.87750 1.82456 3.39776 3.20583 1.82275 1.86621 3.46343 3.43437 1.84924 1.85124 1.84423 1.84908 1.86771 1.85703 1.85787 1.82430 1.80724 1.83663 1.80930 1.86130 2.18834 2.16707 1.65767 1.90930 1.60995 1.85120 2.11924 1.60636 2.02067 2.09723 1.74248 1.85623 2.09299 2.05697 1.80176 2.05113 1.59008 1.86420 1.61774 2.00882 1.92459 2.34143 1.50293 1.93124 1.92775 1.83553 1.81845 1.88862 1.92198 1.90918 1.74155 1.81582 2.85247 1.82113 1.77801 1.77583 2.00480 2.00403 2.03065 1.91608 2.03022 1.57426 1.86838 1.83687 2.21192 1.86667 2.21273 2.24291 1.77395 1.82824 1.46205 1.83036 2.15965 1.91530 1.81169 1.82247 1.89223 2.82965 2.74944 1.79269 1.91462 1.81991 1.80084 1.76603 1.82746 1.95512 1.90175 1.83608 3.06279 2.99108 3.08273 3.06384 3.09079 3.14538 3.06217 3.14999 3.00478 2.99634 3.10341 3.07985 2.92302 3.15618 2.95457 3.07068 3.01227 3.10271 2.93682 2.96207 3.19181 2.95973 3.11930 3.13567 3.11838 3.03121 3.36319 3.08094 3.02812 3.06408 3.10319 3.08642 3.29313 3.13619 3.01001 3.34354 3.13712 3.16687 1.59094 -2.24850 -0.51582 -2.81960 -0.37586 1.35682 1.64837 -0.57205 -2.31850 -2.78695 1.27581 -0.47064 -2.45557 1.92707 -0.21964 -2.12019 1.38428 -0.51627 2.18348 -2.27854 -1.82373 -0.00256 -0.17459 1.64657 1.32333 -2.88918 -2.65786 -0.58719 -0.38461 1.68606 -2.66966 1.59378 -0.46054 -2.48028 1.22697 -0.79277 3.00637 1.12952 -1.40386 0.94056 -0.93628 2.81351 -1.11827 -2.99512 0.75468 2.92913 0.87210 -1.08766 3.13849 0.74806 -1.30897 0.11428 1.92090 2.01407 -2.46249 -1.89471 -0.08808 2.91100 -1.34888 0.98896 -1.39701 0.62629 2.96414 0.11368 2.13698 -1.80836 3.12147 1.12328 -0.79125 -0.35216 -2.27088 1.78391 -1.34731 0.61661 2.23021 -2.08905 0.23598 2.19990 1.46668 -0.40501 -0.53673 -2.40843 0.56778 2.69191 -1.28098 2.52580 -1.63325 0.67705 -1.48991 0.38220 0.53154 2.40364 -2.75364 1.17824 -0.29634 -0.81309 3.11880 1.64421 1.66154 -0.68976 -2.16434 -2.90620 1.08661 -0.89154 -0.81852 -3.10889 1.19614 1.28905 -1.00132 -2.97947 0.99435 -0.97745 0.30845 -1.50107 -1.62921 2.84445 2.19431 0.38478 -1.54693 0.46268 2.50371 -1.76987 0.10564 2.11525 0.72050 -1.20974 2.88073 -1.46994 2.95413 0.65992 -1.19919 2.46885 0.60973 -1.58910 0.48452 2.41510 0.98536 -0.96855 -2.89185 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.001106 0.000241 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.738039e-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 R52 R53 1 1 1 2 3 3 4 4 4 4 6 6 6 6 8 10 10 10 11 12 12 12 14 14 16 16 17 17 17 18 19 20 20 23 23 23 25 26 26 26 27 29 29 29 29 32 32 35 35 38 38 41 41 7 43 45 10 12 32 5 8 22 40 7 9 15 34 35 11 24 42 14 13 21 36 15 46 23 32 18 19 25 38 20 21 22 24 31 39 26 27 28 33 41 30 31 37 45 33 34 36 37 39 40 42 44 1.7509 0.9715 0.9798 0.9651 0.9894 1.7005 0.9649 0.9902 1.8382 1.8104 0.9891 0.9653 1.7786 1.8169 1.7287 0.9892 1.782 1.7793 1.7269 0.9653 1.8398 1.8704 0.9828 0.9652 0.9859 1.7656 1.0425 1.026 1.0117 1.4928 1.552 0.9812 0.9812 0.9823 1.7385 1.7422 1.5932 0.9935 0.9655 1.7977 1.6964 0.9646 0.9875 1.8327 1.8174 0.9786 0.9796 0.9759 0.9785 0.9884 0.9827 0.9831 0.9654 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 7 7 43 5 5 5 8 8 22 7 7 7 9 9 15 2 2 2 11 11 24 3 3 3 13 13 21 11 11 15 18 18 19 19 19 21 4 16 16 16 24 24 31 25 25 25 27 27 28 30 30 30 31 31 37 3 3 3 16 16 33 26 6 8 8 36 18 18 39 27 27 42 1 1 1 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 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 29 29 29 32 32 32 32 32 32 33 34 35 35 35 38 38 38 41 41 41 43 45 45 8 22 40 22 40 40 9 15 34 15 34 34 11 24 42 24 42 42 13 21 36 21 36 36 15 46 46 19 25 25 21 22 22 20 24 31 39 31 39 39 27 28 33 28 33 33 31 37 45 37 45 45 16 33 34 33 34 34 32 32 36 37 37 39 40 40 42 44 44 103.5395 105.2246 103.667 106.6421 125.3952 124.1671 94.978 109.377 92.2439 106.0678 121.4383 92.0476 115.7613 120.1686 99.8244 106.3489 119.9292 117.8589 103.2119 117.5253 91.1135 106.8095 92.7015 115.0846 110.2884 134.1518 86.1193 110.6554 110.4813 105.17 104.1904 108.2097 110.1225 109.3955 99.7843 104.0394 163.4336 104.344 101.8797 101.7561 114.8819 114.8087 116.334 109.7908 116.3168 90.203 107.0482 105.2607 126.7182 106.9474 126.7763 128.5478 101.6236 104.7222 83.7715 104.8483 123.7531 109.7531 103.7947 104.3985 108.4301 162.1333 157.5332 102.7107 109.7073 104.2741 103.1846 101.1901 104.7069 112.0004 108.9627 105.2007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 12 1 4 10 6 23 17 17 12 10 17 26 23 12 29 23 4 10 1 12 1 4 10 6 23 17 17 12 10 17 26 23 12 29 23 4 10 3 7 8 11 15 16 18 19 21 24 25 27 31 36 37 39 40 42 45 3 7 8 11 15 16 18 19 21 24 25 27 31 36 37 39 40 42 32 6 35 14 14 32 38 20 20 23 26 41 29 35 35 38 38 41 29 32 6 35 14 14 32 38 20 20 23 26 41 29 35 35 38 38 41 1 3 2 3 18 1 1 1 2 6 1 1 3 1 3 8 1 3 3 1 3 2 3 18 1 1 1 2 6 1 1 3 1 3 8 1 3 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 175.4907 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.3807 176.629 175.5466 177.0912 180.2255 175.4497 180.4801 172.1382 171.6851 177.8133 176.463 167.4916 180.8468 169.2878 175.943 172.5907 177.7744 168.2659 169.7352 182.8845 169.5881 178.721 179.6733 178.6621 173.6766 192.6956 176.5273 173.5091 175.5539 177.8012 176.8368 188.6799 179.6995 172.448 191.5793 179.7345 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 43 43 43 45 45 45 7 7 7 43 43 43 5 5 22 22 40 40 5 5 8 8 22 22 7 7 9 9 34 34 2 2 24 24 42 42 2 2 2 11 11 11 42 42 42 2 2 11 11 24 24 3 3 13 13 36 36 13 13 13 21 21 21 36 36 36 5 8 40 7 9 15 3 3 13 13 21 21 18 18 25 25 18 18 18 19 19 19 19 19 25 25 16 16 16 24 24 24 39 39 39 24 24 24 31 31 31 39 39 39 19 21 16 16 24 24 31 31 25 25 28 28 33 33 25 27 28 30 30 31 31 45 45 3 16 34 3 16 1 1 1 1 1 1 1 1 1 1 1 1 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 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 4 4 4 6 6 6 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 17 17 17 17 17 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 20 20 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 32 32 32 32 32 6 6 6 6 6 6 29 29 29 29 29 29 35 35 35 35 35 35 38 38 38 38 38 38 14 14 14 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 23 23 23 41 41 41 41 41 41 20 20 20 20 20 20 32 32 32 32 32 32 32 32 32 22 22 22 34 34 34 35 35 35 35 35 35 20 20 20 20 26 26 26 26 26 26 38 38 38 38 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 22 22 38 38 38 38 38 38 41 41 41 41 41 41 33 33 33 35 35 35 35 35 35 33 33 33 34 34 9 15 34 9 15 34 30 31 37 30 31 37 36 37 36 37 36 37 18 39 18 39 18 39 11 46 11 46 11 46 15 46 15 46 15 46 16 31 39 16 31 39 16 31 39 27 44 27 44 27 44 19 22 19 22 19 22 16 33 34 16 33 34 16 33 34 20 20 20 32 32 32 8 37 8 37 8 37 21 22 21 22 27 28 33 27 28 33 39 40 39 40 30 37 45 30 37 45 30 37 45 3 33 34 3 33 34 3 33 34 4 4 18 40 18 40 18 40 42 44 42 44 42 44 32 32 32 8 36 8 36 8 36 26 26 26 6 6 91.1779 -128.8108 -29.5426 -161.5304 -21.5191 77.7491 94.4358 -32.7831 -132.8328 -159.6983 73.0828 -26.9669 -140.7058 110.3982 -12.5815 -121.4775 79.3193 -29.5767 125.1219 -130.5289 -104.4949 -0.1456 -10.0061 94.3431 75.8224 -165.4951 -152.2829 -33.6004 -22.0432 96.6392 -152.9599 91.2956 -26.39 -142.1345 70.2974 -45.4471 172.2383 64.6861 -80.4381 53.8974 -53.6548 161.221 -64.0703 -171.6225 43.2533 167.8265 49.9732 -62.3213 179.8254 42.84 -75.0133 6.5451 110.0555 115.3998 -141.0899 -108.5481 -5.0377 166.7566 -77.336 56.6599 -80.0509 35.8565 169.8524 6.5183 122.4257 -103.5785 178.8368 64.346 -45.3303 -20.1293 -130.0747 102.2738 -77.2095 35.3227 127.8142 -119.6535 13.522 126.0543 84.0344 -23.2084 -30.7538 -137.9965 32.5513 154.2538 -73.3935 144.7392 -93.5584 38.7943 -85.3657 21.901 30.4562 137.7229 -157.7988 67.5035 -16.9828 -46.5994 178.703 94.2167 95.1601 -39.5375 -124.0238 -166.5345 62.2373 -51.1045 -46.8993 -178.1274 68.5307 73.8494 -57.3788 -170.7207 56.9709 -56.014 17.6773 -86.0054 -93.3408 162.9765 125.7366 22.0539 -88.6243 26.5088 143.4638 -101.4031 6.074 121.2071 41.2448 -69.3607 165.0049 -84.1747 169.305 37.831 -68.6894 141.4478 34.9274 -90.9823 27.7973 138.3893 56.3867 -55.5328 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0506593447 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 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3.782819 5.802271 6.179749 4.844042 3.970022 3.548748 4.104733 7.105101 6.838464 6.623693 4.321654 3.738380 5.197911 0.983127 0.000000 0.971535 6.709831 2.200126 5.190273 5.947653 3.066403 2.192297 4.391721 3.497626 5.968593 5.638628 2.112782 2.422816 5.319338 4.460755 3.488516 5.847644 5.717267 5.284324 4.762959 3.843094 4.864105 4.051929 4.695546 5.703539 5.789767 6.169804 6.488678 3.050648 3.912197 3.308525 3.085458 4.042012 3.000752 3.012629 2.367465 2.809316 5.725874 5.074248 5.476199 7.012520 6.549453 0.000000 7.645255 3.568538 6.180390 6.711550 7.478514 6.357830 6.798748 6.995301 7.086174 3.164861 3.919547 7.014773 7.694926 5.414525 5.644814 4.098894 4.131710 3.829648 5.032454 6.456590 6.592617 6.554774 4.026941 3.526018 3.592627 3.135334 2.207741 3.610712 6.719066 7.116411 5.734164 4.749381 4.145807 5.128169 7.607955 7.374734 7.261137 4.041978 3.803326 5.007189 0.965376 1.547964 7.497454 0.000000 0.979803 5.858823 3.260211 5.327082 6.034018 3.123424 2.219645 4.490046 3.772235 5.272777 4.941407 3.343844 3.872319 4.684289 3.989098 3.272991 6.301799 5.930910 5.909840 5.591307 4.793602 5.484590 3.502375 4.036690 6.172127 6.224748 6.375053 7.033388 1.817365 2.533372 2.278216 3.583381 4.546562 3.409307 3.101321 2.892656 2.436956 5.579648 4.787921 5.390674 6.859385 6.220120 1.534185 7.291994 0.000000 5.522494 3.616207 6.091986 8.934185 9.828290 3.161790 3.950828 8.552888 3.493143 3.197896 2.253937 6.957080 7.315114 0.965187 1.547197 4.639521 7.505069 7.300621 7.781480 8.492280 7.936600 8.727736 4.888642 4.224339 6.737698 5.591874 5.146692 6.031959 5.938883 6.214138 5.402410 4.667330 4.789162 3.919704 7.945725 7.550801 7.268788 7.302830 6.407574 7.870448 4.742273 4.052572 5.992086 5.566029 5.508734 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:.1737,-3.4779,.6082;3.6081,.9567,-2.4687;-.9207,-.9351,1.7577;-3.6818,.3993,-1.3342;-4.4939,.3884,-1.8551;2.3662,-2.1192,1.5091;1.6294,-2.6931,1.1834;-3.3916,-.5428,-1.2414;2.6828,-2.5277,2.3243;3.1524,.8804,-1.6214;3.6131,.1621,-1.1212;-1.7733,-1.4362,1.788;-1.8603,-1.7852,2.6838;4.2915,-1.1377,-.2087;3.6252,-1.5124,.4089;.5048,.0275,-.3844;-1.579,2.7648,.7104;-1.4636,2.5021,-.2918;-2.1947,2.038,1.0917;-3.2421,.9277,1.3727;-2.7791,.0927,1.5987;-3.5738,.777,.4616;.5242,.0994,-1.3676;1.4432,.3786,-1.5731;-.6714,2.7207,1.1553;.8076,2.6077,1.7365;1.465,2.855,1.0338;1.0053,3.148,2.5119;-.2229,-2.4411,-1.9445;.0287,-2.7512,-2.8225;.1264,-1.5219,-1.8528;.5095,-.0979,1.3767;.7015,.8141,1.6751;1.286,-.6599,1.5788;-2.7522,-2.0862,-.7971;-2.4568,-1.9399,.1214;-1.9255,-2.2559,-1.2923;-1.4248,1.9749,-1.6879;-.6911,1.3134,-1.6587;-2.246,1.4358,-1.711;2.5396,3.1895,-.2355;2.7728,2.3807,-.7434;-.5394,-2.9802,1.0414;2.1032,3.7704,-.8711;.0972,-3.2196,-.3338;5.0064,-.8174,.3551; 0.3174230 0.2564487 0.1973029 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= 531 531 531 531 531 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= 8.69D-05 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 531 531 531 531 531 MxSgAt= 46 MxSgA2= 46. 1 2.18213319e+00 9.37469117e-01 1.38275009e+00 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 -0.000059739 -0.000301048 0.002522360 -0.002367064 0.001593774 -0.000274182 -0.002112816 -0.000827769 0.000579075 -0.000930192 -0.002070412 -0.001878426 0.001073026 0.002492514 -0.001185992 -0.001222108 0.000521121 -0.000324444 0.000077392 -0.000010740 0.000062006 0.000449614 0.000519822 0.000862018 0.000239898 -0.002411215 0.001376027 0.000497809 -0.000664626 -0.000999726 -0.000115269 0.000348581 -0.000059674 0.001406886 0.002504511 -0.000843962 0.001886861 -0.001420475 0.001157345 -0.000884304 0.002022871 0.000938050 0.003004278 -0.000721784 -0.000043660 0.000381934 -0.000750249 0.000229271 0.000341144 -0.000724974 -0.000554775 0.000976824 -0.002122427 -0.000648443 -0.002576909 -0.000478103 -0.000636047 0.002145442 -0.000527471 -0.000963970 0.000606409 -0.000350480 0.001646423 -0.000336497 0.002270085 -0.000112165 0.000013936 0.000969764 -0.000446238 -0.000672333 -0.000300805 -0.000029675 0.000543523 0.001159167 -0.000833755 0.000298881 -0.000609353 0.001067214 0.000490712 -0.000557915 0.000174674 0.000419416 -0.002132311 -0.000678861 0.002731282 -0.000028886 0.000629790 -0.000985216 0.002344877 0.001105718 -0.001607497 -0.000530198 -0.001509016 0.001194962 0.000296728 -0.000117481 -0.000894373 -0.000536489 -0.001281704 -0.000439192 -0.000382362 0.000744979 0.001633236 0.001663348 -0.000245122 0.000548867 -0.003578271 -0.000386501 -0.002428592 0.000480506 0.002416745 -0.001563148 0.002345869 -0.000857290 -0.000831996 0.000002063 0.001177184 0.001391221 0.000623046 0.000020769 -0.000660374 -0.002250980 -0.000063547 -0.000214292 0.001928554 0.002616174 0.003123194 -0.001043642 -0.001236515 -0.001266267 0.001427300 -0.002778816 -0.001134986 0.002496966 -0.001277494 -0.002173583 -0.002678484 0.000941660 0.003578271 0.001355237 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1147.67397746953 -1147.67397773666 -0.000000267127 -1147.67397773434 0.000000002317 -1147.67397774096 -0.000000006620 -1147.67397774102 -0.000000000063 -1147.67397774 5 1.143717558654e+03 -5.657066361664e+03 1.883243367590e+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) PT90967.400S Tue Nov 5 15:25:05 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 -0.655136 0.338187 0.400921 -0.774318 0.354412 -0.781525 0.444114 0.404384 0.336847 -0.830783 0.485342 -0.747452 0.342322 -0.736643 0.418248 0.450022 -0.686364 0.479317 0.458518 -0.690991 0.393287 0.352601 -0.889634 0.492658 0.517781 -0.807086 0.465258 0.352770 -0.770566 0.344329 0.403787 -0.818899 0.413685 0.441467 -0.729774 0.359981 0.394593 -0.722079 0.386178 0.386635 -0.700843 0.422676 0.285923 0.303412 0.394164 0.318278 1.00000 -19.17403 -19.14101 -19.13418 -19.13222 -19.13219 -19.12993 -19.12991 -19.12912 -19.12845 -19.12744 -19.12726 -19.12676 -19.12293 -19.12237 -19.11848 -1.07862 -1.03580 -1.03167 -1.02771 -1.02555 -1.02312 -1.02013 -1.01934 -1.01295 -1.01193 -1.00867 -1.00679 -1.00195 -0.99821 -0.99744 -0.58120 -0.56299 -0.55630 -0.54806 -0.54707 -0.54698 -0.54369 -0.54213 -0.53713 -0.53620 -0.53568 -0.53310 -0.53054 -0.52967 -0.52714 -0.52436 -0.44996 -0.44822 -0.44003 -0.43159 -0.42833 -0.42327 -0.41462 -0.40860 -0.39781 -0.39721 -0.39348 -0.38924 -0.38550 -0.37762 -0.36868 -0.34444 -0.33565 -0.33445 -0.33374 -0.33312 -0.33154 -0.33079 -0.32939 -0.32834 -0.32702 -0.32551 -0.32347 -0.32171 -0.31890 -0.00518 0.02205 0.02842 0.03652 0.05123 0.05849 0.06694 0.07279 0.07972 0.08726 0.09367 0.10163 0.10428 0.10597 0.11170 0.11904 0.12357 0.12847 0.13403 0.13865 0.14023 0.14326 0.14805 0.15142 0.15851 0.16239 0.16812 0.17204 0.17522 0.17869 0.18438 0.18814 0.19267 0.19506 0.19719 0.19851 0.20413 0.20452 0.21219 0.21525 0.21751 0.22481 0.22941 0.23404 0.23740 0.23847 0.24178 0.24658 0.24927 0.25606 0.25775 0.25979 0.26129 0.26470 0.27015 0.27544 0.27586 0.27820 0.28434 0.28545 0.28781 0.29136 0.29414 0.29476 0.29638 0.30109 0.30301 0.31110 0.31285 0.32299 0.32678 0.33878 0.34123 0.34730 0.35972 0.37094 0.37237 0.39495 0.41470 0.42345 0.43091 0.43989 0.45091 0.45264 0.45858 0.47862 0.48281 0.48970 0.49930 0.50610 0.51605 0.51880 0.52395 0.53043 0.53826 0.54498 0.55252 0.55806 0.56842 0.57044 0.57250 0.57795 0.58252 0.58632 0.59760 0.60654 0.61224 0.61451 0.61977 0.63303 0.64023 0.65453 0.65728 0.66089 0.66412 0.67043 0.67851 0.69212 0.69882 0.71844 0.75014 0.76574 0.93480 0.94343 0.95192 0.96122 0.96668 0.97514 0.97596 0.98373 0.99083 0.99173 1.00111 1.00753 1.01080 1.01505 1.01691 1.02183 1.03316 1.03666 1.04840 1.05338 1.05865 1.06258 1.06534 1.07490 1.08232 1.08365 1.08749 1.08932 1.09650 1.10182 1.10499 1.10821 1.11149 1.11804 1.11951 1.12501 1.13747 1.14096 1.14787 1.15901 1.16895 1.17696 1.19039 1.20317 1.21447 1.22524 1.23593 1.25291 1.27315 1.27887 1.28300 1.29036 1.29551 1.30570 1.30985 1.31460 1.32326 1.33089 1.33445 1.33879 1.34678 1.35322 1.35792 1.36796 1.37629 1.37805 1.39103 1.39592 1.41240 1.41885 1.42590 1.42765 1.43624 1.45456 1.45929 1.47170 1.47749 1.47887 1.49302 1.49631 1.50971 1.51707 1.53504 1.53904 1.54632 1.56402 1.56857 1.57127 1.57778 1.57834 1.58526 1.59687 1.60580 1.61214 1.63435 1.63786 1.64802 1.65105 1.65637 1.66014 1.67448 1.67973 1.68776 1.69883 1.70644 1.72595 1.73508 1.74589 1.75286 1.75924 1.77702 1.78854 1.79468 1.80020 1.81831 1.83934 1.84832 1.85338 1.87293 1.89545 1.92015 2.01987 2.02738 2.03127 2.04359 2.04596 2.05404 2.05566 2.05940 2.11010 2.13909 2.20490 2.21128 2.23288 2.26034 2.28023 2.29665 2.30024 2.31538 2.33471 2.34025 2.34766 2.36290 2.37188 2.38863 2.39503 2.40645 2.42494 2.44152 2.45774 2.46594 2.47523 2.52035 2.54326 2.55585 2.55660 2.57342 2.58063 2.59792 2.60608 2.64305 2.68754 2.69755 2.70167 2.70966 2.71747 2.72509 2.73007 2.74896 2.75316 2.75806 2.76923 2.77377 2.77854 2.78345 2.83116 2.84055 2.85336 2.87091 2.87606 2.88766 2.92399 2.93575 2.97052 3.06363 3.07889 3.08643 3.09363 3.09512 3.09790 3.10509 3.10768 3.11067 3.11457 3.11799 3.12189 3.12512 3.12889 3.13724 3.13964 3.14647 3.15598 3.15704 3.16025 3.16476 3.17444 3.17815 3.18096 3.19353 3.19528 3.21153 3.22856 3.28104 3.28700 3.30297 3.30472 3.30838 3.31278 3.31510 3.32551 3.32628 3.33039 3.33516 3.34096 3.34742 3.36010 3.37270 3.38963 3.51715 3.66221 3.68449 3.68613 3.69510 3.71074 3.72465 3.72805 3.73235 3.73904 3.74393 3.75854 3.76459 3.78292 3.81805 3.87508 3.89713 3.89875 3.90221 3.90587 3.92143 3.92648 3.93278 3.93784 3.94507 3.94801 3.95354 3.95924 3.96189 3.99399 4.00114 4.98295 4.98950 4.99538 5.00245 5.01763 5.02181 5.02260 5.03263 5.03737 5.05471 5.06126 5.10668 5.14925 5.17196 5.19404 5.38728 5.39383 5.40038 5.41322 5.42137 5.43306 5.44804 5.45882 5.46397 5.47240 5.47942 5.51344 5.53213 5.56747 5.65176 5.65469 5.65836 5.66327 5.66545 5.67076 5.67557 5.67906 5.68109 5.69158 5.71720 5.72679 5.74870 5.76028 5.77036 5.78977 49.87919 49.88498 49.88595 49.89555 49.91153 49.91527 49.92084 49.92409 49.93731 49.94044 49.94430 49.95406 49.97254 49.98185 49.98889 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 -0.692591 0.342952 0.415409 -0.776996 0.361702 -0.774969 0.432385 0.406833 0.339574 -0.797786 0.449713 -0.757316 0.343767 -0.736194 0.423167 0.433787 -0.636454 0.475894 0.444128 -0.721883 0.404750 0.368968 -0.864345 0.482855 0.512330 -0.788440 0.445430 0.358357 -0.775038 0.358165 0.397002 -0.816154 0.430461 0.416442 -0.714993 0.350578 0.376509 -0.725231 0.379836 0.386592 -0.707383 0.420701 0.323506 0.305314 0.379713 0.318952 1.00000 2.20004816e+00 1.16167537e+00 1.29690971e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.5920 2.9527 3.2964 7.1313 -75.2500 -97.3137 -64.2515 2.6746 6.5387 -2.1267 3.6884 -18.3753 14.6869 2.6746 6.5387 -2.1267 67.5777 89.1851 20.5489 39.9357 3.7355 -28.3957 44.5352 -31.0123 27.4882 -9.8930 -2701.3151 -2649.3542 -883.1544 -76.9462 312.7743 19.1041 69.9444 -22.3935 46.5509 -1138.8022 -539.0114 -397.7179 -209.6102 -2.4704 65.1517 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1147.6739777 5.34E-9 8.248E-6 -0.012683,11.1624494,-11.1497664,-2.1102201,-3.3168634,-6.8460449 C01 [X(H31O15)] -1.6368194 -2.2763152 0.1043433 0.000006782 -0.000006824 0.000009663 0.000002548 -0.000003001 -0.000008945 0.000001638 -0.000010724 0.000011669 -0.000015615 0.000002487 0.000000074 -0.000000025 -0.000001098 -0.000001071 0.000006860 -0.000002310 -0.000000114 -0.000002866 0.000013607 0.000003192 0.000002690 -0.000002514 -0.000022589 -0.000000586 0.000004425 0.000001358 0.000010876 0.000004492 0.000013736 -0.000005489 -0.000015284 -0.000005406 -0.000002033 0.000016289 0.000009298 0.000002285 0.000003002 -0.000005214 0.000010596 0.000004826 0.000012536 -0.000002617 0.000003908 0.000003582 -0.000008237 0.000005212 -0.000010565 -0.000014062 -0.000009113 -0.000018993 -0.000000640 0.000009422 0.000004364 0.000016997 -0.000001023 0.000012175 -0.000011401 -0.000004544 -0.000004577 -0.000003972 -0.000003720 0.000000751 0.000004318 0.000014848 0.000000397 -0.000011961 -0.000006771 -0.000001784 -0.000004448 0.000004370 0.000005699 -0.000006809 -0.000002978 0.000005103 0.000002271 -0.000011629 0.000003170 0.000020842 -0.000001617 -0.000000534 -0.000006311 -0.000002234 0.000004023 0.000000699 -0.000005940 -0.000013455 -0.000002928 -0.000003039 0.000004967 -0.000011657 0.000004310 -0.000004502 -0.000018815 0.000012303 -0.000014608 0.000021639 -0.000001250 0.000004617 0.000022975 -0.000002682 0.000007775 -0.000009960 0.000005716 0.000006446 -0.000000954 -0.000007841 -0.000002116 0.000015911 0.000001602 -0.000007226 -0.000001493 -0.000010519 0.000002276 0.000004674 0.000000572 -0.000002671 0.000004482 -0.000007700 -0.000003441 -0.000004314 -0.000005061 0.000000359 -0.000005489 -0.000000648 0.000011645 0.000003276 0.000007521 -0.000004234 -0.000000518 -0.000003226 0.000004388 -0.000007085 0.000012219 -0.000004481 -0.000002071 0.000002159 -0.000006738 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:1.5858,.2697,3.166;-4.3634,.6115,.8382;1.9041,-.978,.4593;2.1315,2.4871,-2.1684;2.542,3.2606,-2.5735;-.3059,-1.6997,3.079;.3685,-.9881,3.2098;2.3381,2.5304,-1.201;-.0176,-2.4441,3.6217;-3.5903,.0466,.7171;-3.4281,-.3938,1.5878;2.7998,-.5585,.4843;3.4178,-1.2375,.7824;-3.0089,-1.1387,3.0883;-2.0484,-1.3447,3.1167;-.5879,.1546,.2258;.405,-.7201,-3.1331;-.0277,.1959,-2.8873;1.3663,-.6464,-2.7821;2.7832,-.2249,-2.3096;2.8689,-.3924,-1.3467;2.6974,.7504,-2.3749;-1.0762,1.0062,.1336;-2.0105,.7733,.3277;-.092,-1.448,-2.6366;-.9497,-2.4958,-1.797;-1.8883,-2.1786,-1.7217;-.9822,-3.3968,-2.1424;.3151,2.437,1.9672;-.1492,3.2027,2.3255;-.3033,1.9939,1.3376;.2543,-1.3866,.4071;-.144,-1.9529,-.2844;-.0323,-1.7192,1.2829;2.679,2.2786,.4749;2.7987,1.3114,.5268;1.8747,2.451,1.0048;-.467,1.5581,-2.463;-.7561,1.4207,-1.528;.3958,2.0231,-2.3916;-3.4477,-1.5352,-1.5425;-3.5224,-.9681,-.7429;2.1354,.0279,2.4023;-3.6326,-.9489,-2.2868;1.1138,1.0742,2.8661;-3.4527,-1.9911,3.1778; Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 14H2OH3O CONF102 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:1.5858,.2697,3.166;-4.3634,.6115,.8382;1.9041,-.978,.4593;2.1315,2.4871,-2.1684;2.542,3.2606,-2.5735;-.3059,-1.6997,3.079;.3685,-.9881,3.2098;2.3381,2.5304,-1.201;-.0176,-2.4441,3.6217;-3.5903,.0466,.7171;-3.4281,-.3938,1.5878;2.7998,-.5585,.4843;3.4178,-1.2375,.7824;-3.0089,-1.1387,3.0883;-2.0484,-1.3447,3.1167;-.5879,.1546,.2258;.405,-.7201,-3.1331;-.0277,.1959,-2.8873;1.3663,-.6464,-2.7821;2.7832,-.2249,-2.3096;2.8689,-.3924,-1.3467;2.6974,.7504,-2.3749;-1.0762,1.0062,.1336;-2.0105,.7733,.3277;-.092,-1.448,-2.6366;-.9497,-2.4958,-1.797;-1.8883,-2.1786,-1.7217;-.9822,-3.3968,-2.1424;.3151,2.437,1.9672;-.1492,3.2027,2.3255;-.3033,1.9939,1.3376;.2543,-1.3866,.4071;-.144,-1.9529,-.2844;-.0323,-1.7192,1.2829;2.679,2.2786,.4749;2.7987,1.3114,.5268;1.8747,2.451,1.0048;-.467,1.5581,-2.463;-.7561,1.4207,-1.528;.3958,2.0231,-2.3916;-3.4477,-1.5352,-1.5425;-3.5224,-.9681,-.7429;2.1354,.0279,2.4023;-3.6326,-.9489,-2.2868;1.1138,1.0742,2.8661;-3.4527,-1.9911,3.1778; Optimization 14H2OH3O CONF102 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/CONF102/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 1 2 3 3 4 4 4 4 6 6 6 6 8 10 10 10 11 12 12 12 14 14 16 16 17 17 17 18 19 20 20 23 23 23 25 26 26 26 27 29 29 29 29 32 32 35 35 38 38 41 41 7 43 45 10 12 32 5 8 22 40 7 9 15 34 35 11 24 42 14 13 21 36 15 46 23 32 18 19 25 38 20 21 22 24 31 39 26 27 28 33 41 30 31 37 45 33 34 36 37 39 40 42 44 1.7509 0.9715 0.9798 0.9651 0.9894 1.7005 0.9649 0.9902 1.8382 1.8104 0.9891 0.9653 1.7786 1.8169 1.7287 0.9892 1.782 1.7793 1.7269 0.9653 1.8398 1.8704 0.9828 0.9652 0.9859 1.7656 1.0425 1.026 1.0117 1.4928 1.552 0.9812 0.9812 0.9823 1.7385 1.7422 1.5932 0.9935 0.9655 1.7977 1.6964 0.9646 0.9875 1.8327 1.8174 0.9786 0.9796 0.9759 0.9785 0.9884 0.9827 0.9831 0.9654 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 7 7 43 5 5 5 8 8 22 7 7 7 9 9 15 2 2 2 11 11 24 3 3 3 13 13 21 11 11 15 18 18 19 19 19 21 4 16 16 16 24 24 31 25 25 25 27 27 28 30 30 30 31 31 37 3 3 3 16 16 33 26 6 8 8 36 18 18 39 27 27 42 1 1 1 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 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 29 29 29 32 32 32 32 32 32 33 34 35 35 35 38 38 38 41 41 41 43 45 45 8 22 40 22 40 40 9 15 34 15 34 34 11 24 42 24 42 42 13 21 36 21 36 36 15 46 46 19 25 25 21 22 22 20 24 31 39 31 39 39 27 28 33 28 33 33 31 37 45 37 45 45 16 33 34 33 34 34 32 32 36 37 37 39 40 40 42 44 44 103.5395 105.2246 103.667 106.6421 125.3952 124.1671 94.978 109.377 92.2439 106.0678 121.4383 92.0476 115.7613 120.1686 99.8244 106.3489 119.9292 117.8589 103.2119 117.5253 91.1135 106.8095 92.7015 115.0846 110.2884 134.1518 86.1193 110.6554 110.4813 105.17 104.1904 108.2097 110.1225 109.3955 99.7843 104.0394 163.4336 104.344 101.8797 101.7561 114.8819 114.8087 116.334 109.7908 116.3168 90.203 107.0482 105.2607 126.7182 106.9474 126.7763 128.5478 101.6236 104.7222 83.7715 104.8483 123.7531 109.7531 103.7947 104.3985 108.4301 162.1333 157.5332 102.7107 109.7073 104.2741 103.1846 101.1901 104.7069 112.0004 108.9627 105.2007 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 12 1 4 10 6 23 17 17 12 10 17 26 23 12 29 23 4 10 1 12 1 4 10 6 23 17 17 12 10 17 26 23 12 29 23 4 10 1 3 7 8 11 15 16 18 19 21 24 25 27 31 36 37 39 40 42 45 3 7 8 11 15 16 18 19 21 24 25 27 31 36 37 39 40 42 45 32 6 35 14 14 32 38 20 20 23 26 41 29 35 35 38 38 41 29 32 6 35 14 14 32 38 20 20 23 26 41 29 35 35 38 38 41 29 1 3 2 3 18 1 1 1 2 6 1 1 3 1 3 8 1 3 3 1 3 2 3 18 1 1 1 2 6 1 1 3 1 3 8 1 3 3 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 175.4907 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.3807 176.629 175.5466 177.0912 180.2255 175.4497 180.4801 172.1382 171.6851 177.8133 176.463 167.4916 180.8468 169.2878 175.943 172.5907 177.7744 168.2659 169.7352 182.8845 169.5881 178.721 179.6733 178.6621 173.6766 192.6956 176.5273 173.5091 175.5539 177.8012 176.8368 188.6799 179.6995 172.448 191.5793 179.7345 181.466 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 43 43 43 45 45 45 7 7 7 43 43 43 5 5 22 22 40 40 5 5 8 8 22 22 7 7 9 9 34 34 2 2 24 24 42 42 2 2 2 11 11 11 42 42 42 2 2 11 11 24 24 3 3 13 13 36 36 13 13 13 21 21 21 36 36 36 5 8 40 7 9 15 3 3 13 13 21 21 18 18 25 25 18 18 18 19 19 19 19 19 25 25 16 16 16 24 24 24 39 39 39 24 24 24 31 31 31 39 39 39 19 21 16 16 24 24 31 31 25 25 28 28 33 33 25 27 28 30 30 31 31 45 45 3 16 34 3 16 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 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 4 4 4 6 6 6 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 17 17 17 17 17 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 20 20 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 6 6 6 6 6 6 29 29 29 29 29 29 35 35 35 35 35 35 38 38 38 38 38 38 14 14 14 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 23 23 23 41 41 41 41 41 41 20 20 20 20 20 20 32 32 32 32 32 32 32 32 32 22 22 22 34 34 34 35 35 35 35 35 35 20 20 20 20 26 26 26 26 26 26 38 38 38 38 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 22 22 38 38 38 38 38 38 41 41 41 41 41 41 33 33 33 35 35 35 35 35 35 33 33 33 34 34 34 9 15 34 9 15 34 30 31 37 30 31 37 36 37 36 37 36 37 18 39 18 39 18 39 11 46 11 46 11 46 15 46 15 46 15 46 16 31 39 16 31 39 16 31 39 27 44 27 44 27 44 19 22 19 22 19 22 16 33 34 16 33 34 16 33 34 20 20 20 32 32 32 8 37 8 37 8 37 21 22 21 22 27 28 33 27 28 33 39 40 39 40 30 37 45 30 37 45 30 37 45 3 33 34 3 33 34 3 33 34 4 4 18 40 18 40 18 40 42 44 42 44 42 44 32 32 32 8 36 8 36 8 36 26 26 26 6 6 6 91.1779 -128.8108 -29.5426 -161.5304 -21.5191 77.7491 94.4358 -32.7831 -132.8328 -159.6983 73.0828 -26.9669 -140.7058 110.3982 -12.5815 -121.4775 79.3193 -29.5767 125.1219 -130.5289 -104.4949 -0.1456 -10.0061 94.3431 75.8224 -165.4951 -152.2829 -33.6004 -22.0432 96.6392 -152.9599 91.2956 -26.39 -142.1345 70.2974 -45.4471 172.2383 64.6861 -80.4381 53.8974 -53.6548 161.221 -64.0703 -171.6225 43.2533 167.8265 49.9732 -62.3213 179.8254 42.84 -75.0133 6.5451 110.0555 115.3998 -141.0899 -108.5481 -5.0377 166.7566 -77.336 56.6599 -80.0509 35.8565 169.8524 6.5183 122.4257 -103.5785 178.8368 64.346 -45.3303 -20.1293 -130.0747 102.2738 -77.2095 35.3227 127.8142 -119.6535 13.522 126.0543 84.0344 -23.2084 -30.7538 -137.9965 32.5513 154.2538 -73.3935 144.7392 -93.5584 38.7943 -85.3657 21.901 30.4562 137.7229 -157.7988 67.5035 -16.9828 -46.5994 178.703 94.2167 95.1601 -39.5375 -124.0238 -166.5345 62.2373 -51.1045 -46.8993 -178.1274 68.5307 73.8494 -57.3788 -170.7207 56.9709 -56.014 17.6773 -86.0054 -93.3408 162.9765 125.7366 22.0539 -88.6243 26.5088 143.4638 -101.4031 6.074 121.2071 41.2448 -69.3607 165.0049 -84.1747 169.305 37.831 -68.6894 141.4478 34.9274 -90.9823 27.7973 138.3893 56.3867 -55.5328 -165.7169 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00009 0.00031 0.00039 0.00042 0.00048 0.00064 0.00070 0.00080 0.00118 0.00136 0.00145 0.00158 0.00172 0.00184 0.00209 0.00230 0.00240 0.00287 0.00328 0.00342 0.00344 0.00365 0.00406 0.00434 0.00440 0.00468 0.00497 0.00523 0.00530 0.00566 0.00624 0.00632 0.00658 0.00666 0.00679 0.00701 0.00726 0.00772 0.00781 0.00821 0.00834 0.00866 0.00870 0.00906 0.00931 0.00954 0.00981 0.01015 0.01045 0.01081 0.01109 0.01177 0.01204 0.01216 0.01276 0.01294 0.01315 0.01339 0.01368 0.01399 0.01421 0.01423 0.01466 0.01495 0.01515 0.01568 0.01631 0.01685 0.01691 0.01725 0.01763 0.01779 0.01821 0.01859 0.01940 0.01987 0.02059 0.02155 0.02187 0.02319 0.02523 0.02608 0.02733 0.02868 0.03017 0.03370 0.03601 0.04036 0.04273 0.04356 0.04554 0.04817 0.05039 0.05083 0.05334 0.05421 0.05682 0.05685 0.05810 0.05937 0.05978 0.24776 0.27209 0.31549 0.34289 0.36423 0.37317 0.39109 0.40516 0.40777 0.41282 0.41606 0.42242 0.42927 0.43434 0.43543 0.44794 0.45109 0.45681 0.45910 0.46316 0.46413 0.46855 0.49054 0.52611 0.52617 0.52643 0.52662 0.52673 0.52716 0.52813 0.52835 Angle between quadratic step and forces= 71.76 degrees. 1 2 3 0.00253136 0.00000641 0.00000000 0.00000540 0.00000182 0.00000182 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 3.30879 1.83593 1.85156 1.82378 1.86962 3.21342 1.82334 1.87115 3.47372 3.42120 1.86922 1.82410 3.36115 3.43351 3.26674 1.86924 3.36743 3.36238 3.26339 1.82421 3.47678 3.53461 1.85713 1.82394 1.86317 3.33647 1.96999 1.93888 1.91182 2.82106 2.93283 1.85411 1.85427 1.85625 3.28532 3.29228 3.01064 1.87751 1.82456 3.39725 3.20576 1.82276 1.86620 3.46323 3.43432 1.84926 1.85125 1.84422 1.84910 1.86772 1.85702 1.85784 1.82430 1.80711 1.83652 1.80933 1.86126 2.18856 2.16712 1.65768 1.90899 1.60996 1.85123 2.11950 1.60653 2.02042 2.09734 1.74226 1.85614 2.09316 2.05703 1.80139 2.05120 1.59023 1.86418 1.61795 2.00860 1.92489 2.34139 1.50307 1.93130 1.92826 1.83556 1.81847 1.88861 1.92200 1.90931 1.74156 1.81583 2.85246 1.82115 1.77814 1.77598 2.00507 2.00379 2.03041 1.91621 2.03011 1.57434 1.86834 1.83715 2.21165 1.86659 2.21266 2.24358 1.77367 1.82775 1.46209 1.82995 2.15990 1.91555 1.81156 1.82210 1.89246 2.82976 2.74947 1.79264 1.91475 1.81993 1.80091 1.76610 1.82748 1.95478 1.90176 1.83610 3.06289 2.99116 3.08276 3.06387 3.09082 3.14553 3.06218 3.14997 3.00438 2.99647 3.10343 3.07986 2.92328 3.15637 2.95463 3.07079 3.01228 3.10275 2.93679 2.96244 3.19194 2.95987 3.11927 3.13589 3.11824 3.03123 3.36317 3.08098 3.02830 3.06399 3.10322 3.08638 3.29309 3.13635 3.00978 3.34369 3.13696 3.16718 1.59135 -2.24817 -0.51562 -2.81924 -0.37558 1.35698 1.64822 -0.57217 -2.31837 -2.78726 1.27554 -0.47066 -2.45578 1.92681 -0.21959 -2.12018 1.38438 -0.51621 2.18379 -2.27816 -1.82378 -0.00254 -0.17464 1.64660 1.32335 -2.88844 -2.65784 -0.58644 -0.38473 1.68667 -2.66965 1.59341 -0.46059 -2.48072 1.22692 -0.79320 3.00613 1.12899 -1.40391 0.94069 -0.93645 2.81384 -1.11824 -2.99538 0.75491 2.92913 0.87220 -1.08771 3.13854 0.74770 -1.30923 0.11423 1.92083 2.01411 -2.46248 -1.89452 -0.08793 2.91045 -1.34977 0.98890 -1.39715 0.62581 2.96448 0.11377 2.13673 -1.80779 3.12129 1.12305 -0.79116 -0.35132 -2.27023 1.78501 -1.34756 0.61650 2.23078 -2.08835 0.23600 2.20006 1.46668 -0.40506 -0.53675 -2.40849 0.56813 2.69224 -1.28096 2.52617 -1.63290 0.67709 -1.48991 0.38224 0.53156 2.40372 -2.75411 1.17816 -0.29641 -0.81331 3.11896 1.64439 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Displacement|RMS Displacement| 0.000015 0.000003 0.016748 0.002532 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.388701e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 531 A 516 A 516 788 531 75 75 1482.4661888822 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) -0.0507649814 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 6.397543 0.000000 2.997422 6.477038 0.000000 5.802638 7.398695 4.354748 0.000000 6.542343 8.145062 5.250833 0.964872 0.000000 2.732207 5.179400 3.502542 7.141818 8.041559 0.000000 1.750937 5.529442 3.150088 6.641524 7.498151 0.989148 0.000000 4.974684 7.262983 3.905637 0.990170 1.568007 6.572913 5.976123 0.000000 3.184883 5.997548 3.980342 7.903210 8.802069 0.965270 1.561630 7.318028 0.000000 5.730517 0.965104 5.595089 6.857155 7.665697 4.406290 4.791309 6.707785 5.234930 0.000000 5.298122 1.564383 5.481581 7.301894 8.143320 3.698269 4.171171 7.041153 4.469007 0.989157 0.000000 3.057991 7.266731 0.989359 4.093832 4.899261 4.204764 3.677428 3.548906 4.619127 6.422889 6.327057 0.000000 3.363048 7.998120 1.569419 4.922860 5.679987 4.399394 3.905474 4.392773 4.617385 7.125129 6.944644 0.965329 0.000000 4.806304 3.156143 5.574495 8.197732 9.067681 2.760567 3.382957 7.775025 3.306975 2.714011 1.726910 6.392018 6.828619 0.000000 3.976899 3.791783 4.776827 7.751482 8.640513 1.778642 2.444843 7.273215 2.363832 3.173526 2.268330 5.572412 5.944747 0.982751 0.000000 3.658293 3.851999 2.747298 4.309091 5.223071 3.414446 3.335346 4.030168 4.313963 3.044199 3.197241 3.471593 4.277144 3.965777 3.568967 0.000000 6.484877 6.346846 3.901236 3.767982 4.552591 6.328956 6.348684 4.246863 6.984180 5.601328 6.089928 4.341329 4.967506 7.108919 6.743106 3.610229 0.000000 6.265104 5.731475 4.038552 3.229358 4.011812 6.266347 6.223587 3.727041 7.023996 5.070081 5.651287 4.464499 5.233834 6.810017 6.519493 3.163388 1.042476 0.000000 6.022258 6.893329 3.302408 3.283499 4.085464 6.185287 6.083955 3.679210 6.793761 6.106744 6.492024 3.568205 4.154947 7.337987 6.851471 3.675340 1.026010 1.632135 0.000000 5.626842 7.853818 3.001197 2.792770 3.503774 6.383986 6.072645 3.003088 6.924631 7.060919 7.334821 2.813861 3.314913 7.970037 7.351395 4.235240 2.565015 2.900379 1.551989 0.000000 4.738061 7.621485 2.129648 3.083879 3.867327 5.601346 5.231423 2.974100 6.101340 6.795049 6.947190 1.839833 2.355528 7.400958 6.708770 3.836848 3.060950 3.333132 2.093488 0.981152 0.000000 5.671752 7.758783 3.413179 1.838213 2.522823 6.690923 6.295627 2.162255 7.316827 7.042123 7.384783 3.146272 3.799899 8.122674 7.554440 4.232329 2.827131 2.827842 1.972078 0.981239 1.546800 0.000000 4.101674 3.384982 3.595165 4.216799 5.049981 4.073117 3.940440 3.970123 5.019116 2.753545 3.099387 4.194541 5.064692 4.131116 3.920481 0.985949 3.980677 3.298744 4.147054 4.730732 4.439643 4.538527 0.000000 4.608999 2.413076 4.290525 5.130650 5.943835 4.073190 4.131433 4.933044 5.017319 1.781967 2.227006 4.993691 5.806626 3.503358 3.502213 1.554620 4.476872 3.821108 4.805099 5.561611 5.288704 5.428560 0.982283 0.000000 6.279827 5.878791 3.713519 4.544078 5.395704 5.725109 5.882483 4.877962 6.337499 5.071396 5.485138 4.346727 4.904384 6.432598 6.077659 3.317782 1.011692 1.664161 1.670457 3.141692 3.397840 3.561325 3.829586 4.171532 0.000000 6.221640 5.315320 3.941963 5.870322 6.777237 4.982343 5.392492 6.035508 5.498568 4.444920 4.692369 4.797535 5.226117 5.472530 5.164944 3.353668 2.602582 3.046897 3.123159 4.399388 4.382780 4.916661 4.000871 4.040584 1.593164 0.000000 6.477171 4.523742 4.536589 6.174706 7.066702 5.077402 5.552501 6.348894 5.667633 3.714380 4.063277 5.428564 5.942323 5.047172 4.912366 3.305699 3.062443 3.233942 3.750203 5.097617 5.095271 5.480407 3.774234 3.595671 2.144098 0.993534 0.000000 6.943917 6.031812 4.577184 6.657047 7.545018 5.531784 6.022661 6.858763 5.921434 5.180362 5.377322 5.409197 5.707703 6.047080 5.745096 4.286759 3.173427 3.791196 3.672751 4.926240 4.948830 5.549206 4.957358 4.954630 2.198703 0.965518 1.575375 0.000000 2.783645 5.147423 4.057223 4.517176 5.124027 4.328310 3.643933 3.760167 5.164607 4.746479 4.708400 4.164794 4.953044 5.009147 4.605252 3.009570 5.999101 5.357842 5.759205 5.609671 5.050614 5.232006 2.710176 3.296148 6.037746 6.332585 6.306142 7.252974 0.000000 3.509905 5.165829 5.017749 5.090051 5.589841 4.962529 4.314344 4.367510 5.795214 4.938499 4.922391 5.121885 5.900950 5.254298 4.991157 3.727254 6.744823 6.019050 6.572694 6.467775 5.959740 6.017558 3.238571 3.654822 6.801117 7.078766 6.954378 8.013123 0.964562 0.000000 3.144016 4.317986 3.804811 4.296848 4.999666 4.083605 3.584595 3.702584 4.999520 3.870571 3.940587 4.107565 4.959575 4.494312 4.166155 2.168005 5.277775 4.599805 5.170154 5.267978 4.791876 4.932849 1.738515 2.329024 5.261711 5.513701 5.411256 6.452231 0.987549 1.568744 0.000000 3.482483 5.049858 1.700471 5.016240 5.976155 2.747840 2.833113 4.719224 3.394950 4.114718 3.992466 2.677913 3.189237 4.230644 3.556047 1.765585 3.605629 3.665643 3.457672 3.889217 3.301582 4.275002 2.751376 3.130562 3.063990 2.745607 3.122497 3.474242 4.130035 4.990458 3.550263 0.000000 4.453976 5.063563 2.387130 5.333022 6.295691 3.376791 3.660989 5.205880 3.938900 4.108295 4.089213 3.346828 3.786392 4.499525 3.945109 2.213342 3.152233 3.377249 3.197848 3.956823 3.555454 4.444345 3.130470 3.360138 2.406317 1.797748 2.271402 2.497933 4.954999 5.778620 4.270104 0.978589 0.000000 3.181253 4.938482 2.230984 5.855459 6.804238 1.816935 2.099546 5.463304 2.448625 4.012205 3.658080 3.163155 3.519385 3.529406 2.750938 2.221975 4.548709 4.588888 4.430659 4.802745 4.134232 5.189415 3.136591 3.322378 3.929292 3.306145 3.561376 3.930577 4.226487 5.032546 3.723440 0.979637 1.588547 0.000000 3.531686 7.246190 3.347605 2.707484 3.205655 5.614121 4.846575 1.728682 6.283168 6.659202 6.758513 2.839706 3.606017 7.131638 6.515773 3.904714 5.213609 4.792591 4.570276 3.745929 3.238567 3.233753 3.979593 4.927422 5.590023 6.412828 6.749270 7.243328 2.800014 3.503967 3.117610 4.395178 5.143157 4.897627 0.000000 3.085748 7.202927 2.458953 3.015190 3.671123 5.021891 4.288575 2.164059 5.622643 6.515736 6.542659 1.870436 2.635488 6.803838 6.103779 3.591385 4.822019 4.570442 4.102885 3.225790 2.533320 2.957152 3.906670 4.843274 5.096849 5.826264 6.261294 6.602082 3.083773 3.937326 3.278005 3.710455 4.469166 4.215555 0.975917 0.000000 3.084184 6.505780 3.472246 3.183766 3.728971 5.126958 4.354051 2.255353 5.864368 5.977426 6.045834 3.191192 4.004456 6.409057 5.852965 3.456125 5.416481 4.883951 4.918632 4.355566 3.821300 3.871833 3.399101 4.285762 5.685947 6.348048 6.559498 7.229349 1.832661 2.530940 2.250155 4.208280 5.013128 4.593954 0.978500 1.542976 0.000000 6.128648 5.193885 4.538101 2.775197 3.458985 6.430687 6.273949 3.225940 7.296845 4.706716 5.384050 4.882502 5.782736 6.674735 6.485399 3.035573 2.529756 1.492840 2.884900 3.710288 4.022232 3.267044 2.723704 3.284326 3.034402 4.136481 4.066068 4.991933 4.583836 5.073053 3.829016 4.174852 4.144651 4.996189 4.364432 4.434454 4.278616 0.000000 5.370567 4.389320 4.096367 3.144103 3.918653 5.582480 5.432657 3.303420 6.480859 3.867966 4.487799 4.539949 5.461303 5.738993 5.557895 2.169633 2.916839 1.969387 3.217220 3.980676 4.057159 3.618502 1.742199 2.331577 3.146392 3.930486 3.778187 4.861810 3.794320 4.288713 2.957176 3.556191 3.647273 4.275995 4.067909 4.107365 3.794397 0.988354 0.000000 5.947937 5.922377 4.405623 1.810423 2.484084 6.654284 6.359554 2.334008 7.502459 5.427686 6.024940 4.551348 5.462440 7.184635 6.903428 3.363075 2.841629 1.940012 2.867135 3.280168 3.611379 2.630068 3.094814 3.840213 3.513757 4.752235 4.829085 5.597853 4.379233 4.892862 3.794281 4.413483 4.532138 5.262139 3.673646 3.846729 3.729075 0.982692 1.560667 0.000000 7.124848 3.333835 5.741015 6.906356 7.742046 5.590655 6.119367 7.079638 6.265773 2.761935 3.331996 6.640219 7.254579 4.668419 4.868473 3.763019 4.247103 4.062164 5.049819 6.413237 6.422078 6.609056 3.859019 3.300327 3.530569 2.688338 1.696418 3.147022 6.500401 6.949030 5.535032 4.186586 3.559677 4.436356 7.493451 7.169521 7.120798 4.393268 3.997794 5.306123 0.000000 6.550233 2.387926 5.558119 6.777698 7.616474 5.048532 5.546484 6.840723 5.788923 1.779292 2.402300 6.453218 7.111000 3.869240 4.148589 3.287854 4.604312 4.262182 5.306715 6.539746 6.445510 6.656100 3.263475 2.542541 3.947649 3.172331 2.256973 3.782819 5.802271 6.179749 4.844042 3.970022 3.548748 4.104733 7.105101 6.838464 6.623693 4.321654 3.738380 5.197911 0.983127 0.000000 0.971535 6.709831 2.200126 5.190273 5.947653 3.066403 2.192297 4.391721 3.497626 5.968593 5.638628 2.112782 2.422816 5.319338 4.460755 3.488516 5.847644 5.717267 5.284324 4.762959 3.843094 4.864105 4.051929 4.695546 5.703539 5.789767 6.169804 6.488678 3.050648 3.912197 3.308525 3.085458 4.042012 3.000752 3.012629 2.367465 2.809316 5.725874 5.074248 5.476199 7.012520 6.549453 0.000000 7.645255 3.568538 6.180390 6.711550 7.478514 6.357830 6.798748 6.995301 7.086174 3.164861 3.919547 7.014773 7.694926 5.414525 5.644814 4.098894 4.131710 3.829648 5.032454 6.456590 6.592617 6.554774 4.026941 3.526018 3.592627 3.135334 2.207741 3.610712 6.719066 7.116411 5.734164 4.749381 4.145807 5.128169 7.607955 7.374734 7.261137 4.041978 3.803326 5.007189 0.965376 1.547964 7.497454 0.000000 0.979803 5.858823 3.260211 5.327082 6.034018 3.123424 2.219645 4.490046 3.772235 5.272777 4.941407 3.343844 3.872319 4.684289 3.989098 3.272991 6.301799 5.930910 5.909840 5.591307 4.793602 5.484590 3.502375 4.036690 6.172127 6.224748 6.375053 7.033388 1.817365 2.533372 2.278216 3.583381 4.546562 3.409307 3.101321 2.892656 2.436956 5.579648 4.787921 5.390674 6.859385 6.220120 1.534185 7.291994 0.000000 5.522494 3.616207 6.091986 8.934185 9.828290 3.161790 3.950828 8.552888 3.493143 3.197896 2.253937 6.957080 7.315114 0.965187 1.547197 4.639521 7.505069 7.300621 7.781480 8.492280 7.936600 8.727736 4.888642 4.224339 6.737698 5.591874 5.146692 6.031959 5.938883 6.214138 5.402410 4.667330 4.789162 3.919704 7.945725 7.550801 7.268788 7.302830 6.407574 7.870448 4.742273 4.052572 5.992086 5.566029 5.508734 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:.1737,-3.4779,.6082;3.6081,.9567,-2.4687;-.9207,-.9351,1.7577;-3.6818,.3993,-1.3342;-4.4939,.3884,-1.8551;2.3662,-2.1192,1.5091;1.6294,-2.6931,1.1834;-3.3916,-.5428,-1.2414;2.6828,-2.5277,2.3243;3.1524,.8804,-1.6214;3.6131,.1621,-1.1212;-1.7733,-1.4362,1.788;-1.8603,-1.7852,2.6838;4.2915,-1.1377,-.2087;3.6252,-1.5124,.4089;.5048,.0275,-.3844;-1.579,2.7648,.7104;-1.4636,2.5021,-.2918;-2.1947,2.038,1.0917;-3.2421,.9277,1.3727;-2.7791,.0927,1.5987;-3.5738,.777,.4616;.5242,.0994,-1.3676;1.4432,.3786,-1.5731;-.6714,2.7207,1.1553;.8076,2.6077,1.7365;1.465,2.855,1.0338;1.0053,3.148,2.5119;-.2229,-2.4411,-1.9445;.0287,-2.7512,-2.8225;.1264,-1.5219,-1.8528;.5095,-.0979,1.3767;.7015,.8141,1.6751;1.286,-.6599,1.5788;-2.7522,-2.0862,-.7971;-2.4568,-1.9399,.1214;-1.9255,-2.2559,-1.2923;-1.4248,1.9749,-1.6879;-.6911,1.3134,-1.6587;-2.246,1.4358,-1.711;2.5396,3.1895,-.2355;2.7728,2.3807,-.7434;-.5394,-2.9802,1.0414;2.1032,3.7704,-.8711;.0972,-3.2196,-.3338;5.0064,-.8174,.3551; 0.3174230 0.2564487 0.1973029 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 516 RedAO= T EigKep= 8.69D-05 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 531 531 531 531 531 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.67397774100 -1147.67397774 1 1.143717552444e+03 -5.657066367993e+03 1.883243380129e+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. 14066 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=8971287283. 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 1.16D+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= 1.79D+00 1.14D-01. 138 vectors produced by pass 2 Test12= 3.31D-14 1.00D-09 XBig12= 1.85D-02 1.21D-02. 138 vectors produced by pass 3 Test12= 3.31D-14 1.00D-09 XBig12= 4.87D-05 4.57D-04. 138 vectors produced by pass 4 Test12= 3.31D-14 1.00D-09 XBig12= 7.79D-08 1.39D-05. 77 vectors produced by pass 5 Test12= 3.31D-14 1.00D-09 XBig12= 8.30D-11 4.91D-07. 5 vectors produced by pass 6 Test12= 3.31D-14 1.00D-09 XBig12= 5.65D-14 1.69D-08. 1 vectors produced by pass 7 Test12= 3.31D-14 1.00D-09 XBig12= 6.61D-17 1.01D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 773 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 168.466 0.935 165.636 -0.659 -0.816 165.526 155.577 0.659 152.575 -0.095 -0.793 156.085 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT19346.900S Tue Nov 5 16:05:55 2024 -19.17403 -19.14101 -19.13418 -19.13222 -19.13219 -19.12993 -19.12991 -19.12912 -19.12845 -19.12744 -19.12725 -19.12676 -19.12293 -19.12237 -19.11848 -1.07862 -1.03580 -1.03167 -1.02771 -1.02555 -1.02312 -1.02012 -1.01934 -1.01295 -1.01193 -1.00867 -1.00679 -1.00195 -0.99821 -0.99744 -0.58120 -0.56299 -0.55630 -0.54806 -0.54707 -0.54698 -0.54369 -0.54213 -0.53713 -0.53620 -0.53568 -0.53310 -0.53054 -0.52967 -0.52714 -0.52436 -0.44996 -0.44822 -0.44003 -0.43159 -0.42833 -0.42327 -0.41462 -0.40860 -0.39781 -0.39721 -0.39348 -0.38924 -0.38550 -0.37762 -0.36868 -0.34444 -0.33565 -0.33445 -0.33375 -0.33312 -0.33154 -0.33079 -0.32939 -0.32834 -0.32702 -0.32551 -0.32347 -0.32171 -0.31890 -0.00518 0.02205 0.02842 0.03652 0.05123 0.05849 0.06694 0.07279 0.07972 0.08726 0.09367 0.10163 0.10428 0.10597 0.11170 0.11904 0.12357 0.12847 0.13403 0.13865 0.14023 0.14326 0.14805 0.15142 0.15851 0.16239 0.16812 0.17204 0.17522 0.17869 0.18438 0.18814 0.19267 0.19506 0.19719 0.19851 0.20413 0.20452 0.21219 0.21525 0.21751 0.22481 0.22941 0.23404 0.23740 0.23847 0.24178 0.24658 0.24927 0.25606 0.25775 0.25979 0.26129 0.26470 0.27015 0.27544 0.27586 0.27820 0.28434 0.28545 0.28781 0.29136 0.29414 0.29476 0.29638 0.30109 0.30301 0.31110 0.31285 0.32299 0.32678 0.33878 0.34123 0.34730 0.35972 0.37094 0.37237 0.39495 0.41470 0.42345 0.43091 0.43989 0.45091 0.45264 0.45858 0.47862 0.48281 0.48970 0.49930 0.50610 0.51605 0.51880 0.52395 0.53043 0.53826 0.54498 0.55252 0.55806 0.56842 0.57044 0.57250 0.57795 0.58252 0.58632 0.59760 0.60654 0.61224 0.61451 0.61977 0.63303 0.64023 0.65453 0.65728 0.66089 0.66412 0.67043 0.67851 0.69212 0.69882 0.71844 0.75014 0.76574 0.93480 0.94343 0.95192 0.96122 0.96668 0.97514 0.97596 0.98373 0.99083 0.99173 1.00111 1.00753 1.01080 1.01505 1.01691 1.02183 1.03316 1.03666 1.04840 1.05338 1.05865 1.06258 1.06534 1.07490 1.08232 1.08365 1.08749 1.08932 1.09650 1.10182 1.10499 1.10821 1.11149 1.11804 1.11951 1.12501 1.13747 1.14096 1.14787 1.15901 1.16895 1.17696 1.19039 1.20317 1.21447 1.22524 1.23593 1.25291 1.27315 1.27887 1.28300 1.29036 1.29551 1.30570 1.30985 1.31460 1.32326 1.33089 1.33445 1.33879 1.34678 1.35322 1.35792 1.36796 1.37629 1.37805 1.39103 1.39592 1.41240 1.41885 1.42590 1.42765 1.43624 1.45456 1.45929 1.47170 1.47749 1.47887 1.49302 1.49631 1.50971 1.51707 1.53504 1.53904 1.54632 1.56402 1.56857 1.57127 1.57778 1.57834 1.58526 1.59687 1.60580 1.61214 1.63435 1.63786 1.64802 1.65105 1.65637 1.66014 1.67448 1.67973 1.68776 1.69883 1.70644 1.72595 1.73508 1.74589 1.75286 1.75924 1.77702 1.78854 1.79468 1.80020 1.81831 1.83934 1.84832 1.85338 1.87293 1.89545 1.92015 2.01987 2.02738 2.03127 2.04359 2.04596 2.05404 2.05566 2.05940 2.11010 2.13909 2.20490 2.21128 2.23288 2.26034 2.28023 2.29665 2.30024 2.31538 2.33471 2.34025 2.34766 2.36290 2.37188 2.38863 2.39503 2.40645 2.42494 2.44152 2.45774 2.46594 2.47523 2.52035 2.54326 2.55585 2.55660 2.57342 2.58063 2.59792 2.60608 2.64305 2.68754 2.69755 2.70167 2.70966 2.71747 2.72509 2.73007 2.74896 2.75316 2.75806 2.76923 2.77377 2.77854 2.78345 2.83116 2.84055 2.85336 2.87091 2.87606 2.88766 2.92399 2.93575 2.97052 3.06363 3.07889 3.08643 3.09363 3.09512 3.09790 3.10509 3.10768 3.11067 3.11457 3.11799 3.12189 3.12512 3.12889 3.13724 3.13964 3.14647 3.15598 3.15704 3.16025 3.16476 3.17444 3.17815 3.18096 3.19353 3.19528 3.21153 3.22856 3.28104 3.28700 3.30297 3.30472 3.30838 3.31278 3.31510 3.32551 3.32628 3.33039 3.33516 3.34096 3.34742 3.36010 3.37270 3.38963 3.51715 3.66221 3.68449 3.68613 3.69510 3.71074 3.72465 3.72805 3.73235 3.73904 3.74393 3.75854 3.76459 3.78292 3.81805 3.87508 3.89713 3.89875 3.90221 3.90587 3.92143 3.92648 3.93278 3.93784 3.94507 3.94801 3.95354 3.95924 3.96189 3.99399 4.00115 4.98295 4.98950 4.99538 5.00245 5.01763 5.02181 5.02260 5.03263 5.03737 5.05471 5.06126 5.10668 5.14925 5.17196 5.19404 5.38728 5.39383 5.40038 5.41322 5.42137 5.43306 5.44804 5.45882 5.46397 5.47240 5.47942 5.51344 5.53213 5.56747 5.65176 5.65469 5.65836 5.66327 5.66545 5.67076 5.67557 5.67906 5.68109 5.69158 5.71720 5.72679 5.74870 5.76028 5.77036 5.78977 49.87919 49.88498 49.88595 49.89555 49.91153 49.91527 49.92084 49.92409 49.93731 49.94044 49.94430 49.95406 49.97254 49.98185 49.98889 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 -0.692592 0.342952 0.415409 -0.776995 0.361702 -0.774969 0.432386 0.406833 0.339574 -0.797786 0.449713 -0.757316 0.343767 -0.736193 0.423166 0.433787 -0.636453 0.475894 0.444128 -0.721883 0.404751 0.368968 -0.864345 0.482855 0.512330 -0.788441 0.445431 0.358358 -0.775038 0.358165 0.397002 -0.816154 0.430460 0.416441 -0.714993 0.350577 0.376509 -0.725232 0.379836 0.386592 -0.707383 0.420701 0.323506 0.305314 0.379714 0.318952 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 0.010628 -0.008461 -0.003009 -0.005121 0.001860 0.005925 0.795899 0.051835 0.052297 0.015348 -0.019871 0.030748 0.012093 0.041196 0.018633 1.00000 2.20004743e+00 1.16167565e+00 1.29690831e+00 1.68465672e+02 9.34684439e-01 1.65635797e+02 -6.59127038e-01 -8.15840364e-01 1.65526340e+02 -11.1392 -7.8886 -3.7775 -0.0011 -0.0005 0.0007 14.3036 30.9452 35.9097 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.0462 30.4389 35.8637 43.2921 46.3777 50.4294 58.4311 61.9460 64.6088 66.7618 74.5130 75.8180 80.9419 89.9095 98.9453 112.7843 116.8412 149.5655 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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF102/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 CONF102 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 531 A 516 A 516 788 531 75 75 1482.4661888822 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) -0.0507649814 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.397543 0.000000 2.997422 6.477038 0.000000 5.802638 7.398695 4.354748 0.000000 6.542343 8.145062 5.250833 0.964872 0.000000 2.732207 5.179400 3.502542 7.141818 8.041559 0.000000 1.750937 5.529442 3.150088 6.641524 7.498151 0.989148 0.000000 4.974684 7.262983 3.905637 0.990170 1.568007 6.572913 5.976123 0.000000 3.184883 5.997548 3.980342 7.903210 8.802069 0.965270 1.561630 7.318028 0.000000 5.730517 0.965104 5.595089 6.857155 7.665697 4.406290 4.791309 6.707785 5.234930 0.000000 5.298122 1.564383 5.481581 7.301894 8.143320 3.698269 4.171171 7.041153 4.469007 0.989157 0.000000 3.057991 7.266731 0.989359 4.093832 4.899261 4.204764 3.677428 3.548906 4.619127 6.422889 6.327057 0.000000 3.363048 7.998120 1.569419 4.922860 5.679987 4.399394 3.905474 4.392773 4.617385 7.125129 6.944644 0.965329 0.000000 4.806304 3.156143 5.574495 8.197732 9.067681 2.760567 3.382957 7.775025 3.306975 2.714011 1.726910 6.392018 6.828619 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0.3174230 0.2564487 0.1973029 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 516 RedAO= T EigKep= 8.69D-05 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 531 531 531 531 531 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.67397774110 -1147.67397774 1 1.143717561492e+03 -5.657066368331e+03 1.883243371419e+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. PT227S Tue Nov 5 16:06:24 2024 -19.17403 -19.14101 -19.13418 -19.13222 -19.13219 -19.12993 -19.12991 -19.12912 -19.12845 -19.12744 -19.12726 -19.12676 -19.12293 -19.12237 -19.11848 -1.07862 -1.03580 -1.03167 -1.02771 -1.02555 -1.02312 -1.02013 -1.01934 -1.01295 -1.01193 -1.00867 -1.00679 -1.00195 -0.99821 -0.99744 -0.58120 -0.56299 -0.55630 -0.54806 -0.54707 -0.54698 -0.54369 -0.54213 -0.53713 -0.53620 -0.53568 -0.53310 -0.53054 -0.52967 -0.52714 -0.52436 -0.44996 -0.44822 -0.44003 -0.43159 -0.42833 -0.42327 -0.41462 -0.40860 -0.39781 -0.39721 -0.39348 -0.38924 -0.38550 -0.37762 -0.36868 -0.34444 -0.33565 -0.33445 -0.33374 -0.33312 -0.33154 -0.33079 -0.32939 -0.32834 -0.32702 -0.32551 -0.32347 -0.32171 -0.31890 -0.00518 0.02205 0.02842 0.03652 0.05123 0.05849 0.06694 0.07279 0.07972 0.08726 0.09367 0.10163 0.10428 0.10597 0.11170 0.11904 0.12357 0.12847 0.13403 0.13865 0.14023 0.14326 0.14805 0.15142 0.15851 0.16239 0.16812 0.17204 0.17522 0.17869 0.18438 0.18814 0.19267 0.19506 0.19719 0.19851 0.20413 0.20452 0.21219 0.21525 0.21751 0.22481 0.22941 0.23404 0.23740 0.23847 0.24178 0.24658 0.24927 0.25606 0.25775 0.25979 0.26129 0.26470 0.27015 0.27544 0.27586 0.27820 0.28434 0.28545 0.28781 0.29136 0.29414 0.29476 0.29638 0.30109 0.30301 0.31110 0.31285 0.32299 0.32678 0.33878 0.34123 0.34730 0.35972 0.37094 0.37237 0.39495 0.41470 0.42345 0.43091 0.43989 0.45091 0.45264 0.45858 0.47862 0.48281 0.48970 0.49930 0.50610 0.51605 0.51880 0.52395 0.53043 0.53826 0.54498 0.55252 0.55806 0.56842 0.57044 0.57250 0.57795 0.58252 0.58632 0.59760 0.60654 0.61224 0.61451 0.61977 0.63303 0.64023 0.65453 0.65728 0.66089 0.66412 0.67043 0.67851 0.69212 0.69882 0.71844 0.75014 0.76574 0.93480 0.94343 0.95192 0.96122 0.96668 0.97514 0.97596 0.98373 0.99083 0.99173 1.00111 1.00753 1.01080 1.01505 1.01691 1.02183 1.03316 1.03666 1.04840 1.05338 1.05865 1.06258 1.06534 1.07490 1.08232 1.08365 1.08749 1.08932 1.09650 1.10182 1.10499 1.10821 1.11149 1.11804 1.11951 1.12501 1.13747 1.14096 1.14787 1.15901 1.16895 1.17696 1.19039 1.20317 1.21447 1.22524 1.23593 1.25291 1.27315 1.27887 1.28300 1.29036 1.29551 1.30570 1.30985 1.31460 1.32326 1.33089 1.33445 1.33879 1.34678 1.35322 1.35792 1.36796 1.37629 1.37805 1.39103 1.39592 1.41240 1.41885 1.42590 1.42765 1.43624 1.45456 1.45929 1.47170 1.47749 1.47887 1.49302 1.49631 1.50971 1.51707 1.53504 1.53904 1.54632 1.56402 1.56857 1.57127 1.57778 1.57834 1.58526 1.59687 1.60580 1.61214 1.63435 1.63786 1.64802 1.65105 1.65637 1.66014 1.67448 1.67973 1.68776 1.69883 1.70644 1.72595 1.73508 1.74589 1.75286 1.75924 1.77702 1.78854 1.79468 1.80020 1.81831 1.83934 1.84832 1.85338 1.87293 1.89545 1.92015 2.01987 2.02738 2.03127 2.04359 2.04596 2.05404 2.05566 2.05940 2.11010 2.13909 2.20490 2.21128 2.23288 2.26034 2.28022 2.29665 2.30024 2.31538 2.33471 2.34025 2.34766 2.36290 2.37188 2.38863 2.39503 2.40645 2.42494 2.44152 2.45774 2.46594 2.47523 2.52035 2.54326 2.55585 2.55660 2.57342 2.58063 2.59792 2.60608 2.64305 2.68754 2.69755 2.70167 2.70966 2.71747 2.72509 2.73007 2.74896 2.75316 2.75806 2.76923 2.77377 2.77854 2.78345 2.83116 2.84055 2.85336 2.87091 2.87606 2.88766 2.92399 2.93575 2.97052 3.06363 3.07889 3.08643 3.09363 3.09512 3.09790 3.10509 3.10768 3.11067 3.11457 3.11799 3.12189 3.12512 3.12889 3.13724 3.13964 3.14647 3.15598 3.15704 3.16025 3.16476 3.17444 3.17815 3.18096 3.19353 3.19528 3.21153 3.22856 3.28104 3.28700 3.30297 3.30472 3.30838 3.31278 3.31510 3.32551 3.32628 3.33039 3.33516 3.34096 3.34742 3.36010 3.37270 3.38963 3.51715 3.66221 3.68449 3.68613 3.69510 3.71074 3.72465 3.72805 3.73235 3.73904 3.74393 3.75854 3.76459 3.78292 3.81805 3.87508 3.89713 3.89875 3.90221 3.90587 3.92143 3.92648 3.93278 3.93784 3.94507 3.94801 3.95354 3.95924 3.96189 3.99399 4.00114 4.98295 4.98950 4.99538 5.00245 5.01763 5.02181 5.02260 5.03263 5.03737 5.05471 5.06126 5.10668 5.14925 5.17196 5.19404 5.38728 5.39383 5.40038 5.41322 5.42137 5.43306 5.44804 5.45882 5.46397 5.47240 5.47942 5.51344 5.53213 5.56747 5.65176 5.65469 5.65836 5.66327 5.66545 5.67076 5.67557 5.67906 5.68109 5.69158 5.71720 5.72679 5.74870 5.76028 5.77036 5.78977 49.87919 49.88498 49.88595 49.89555 49.91153 49.91527 49.92084 49.92409 49.93731 49.94044 49.94430 49.95406 49.97254 49.98185 49.98889 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 -0.692591 0.342952 0.415409 -0.776996 0.361702 -0.774968 0.432385 0.406833 0.339574 -0.797786 0.449713 -0.757316 0.343767 -0.736194 0.423167 0.433787 -0.636454 0.475894 0.444128 -0.721882 0.404750 0.368967 -0.864346 0.482855 0.512330 -0.788439 0.445430 0.358357 -0.775038 0.358165 0.397002 -0.816155 0.430461 0.416442 -0.714993 0.350578 0.376509 -0.725231 0.379836 0.386592 -0.707382 0.420701 0.323506 0.305314 0.379713 0.318952 1.00000 5.5920 2.9527 3.2964 7.1313 -75.2500 -97.3137 -64.2515 2.6746 6.5387 -2.1267 3.6884 -18.3753 14.6869 2.6746 6.5387 -2.1267 67.5777 89.1850 20.5488 39.9357 3.7355 -28.3957 44.5352 -31.0123 27.4881 -9.8930 -2701.3148 -2649.3545 -883.1545 -76.9462 312.7744 19.1041 69.9444 -22.3935 46.5508 -1138.8022 -539.0113 -397.7180 -209.6102 -2.4704 65.1517 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF102 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.6739777 RMSD=4.721e-09 Dipole=-1.6368193,-2.2763157,0.1043435 Quadrupole=-0.012686,11.1624524,-11.1497664,-2.1102192,-3.3168615,-6.8460464 PG=C01 [X(H31O15)] 0 1.5857761446 0.2697208505 3.166038635 0 -4.3634093216 0.6115003583 0.8381781219 0 1.9041138729 -0.9780402021 0.4593257353 0 2.1314633602 2.4871186129 -2.1683760524 0 2.5419924713 3.260624942 -2.5735075409 0 -0.3059354026 -1.6997474504 3.0789861762 0 0.3685457325 -0.9881410841 3.2097767754 0 2.3381318196 2.5303797963 -1.20098082 0 -0.0176338788 -2.444118757 3.6217022026 0 -3.590302218 0.0466347293 0.717106028 0 -3.428125615 -0.3937534279 1.5878463408 0 2.7997762592 -0.5585231738 0.4843366115 0 3.417849165 -1.2375079844 0.7823726804 0 -3.0088757388 -1.1387146221 3.0883393135 0 -2.0483681814 -1.3446772762 3.1166808268 0 -0.5879436805 0.1545589906 0.2258368885 0 0.405016984 -0.7201068751 -3.1331420707 0 -0.0277388712 0.1958790502 -2.8872785912 0 1.3662780998 -0.6464470698 -2.7820746657 0 2.7832198502 -0.2248598377 -2.3096228591 0 2.8688610244 -0.3923538247 -1.3466739649 0 2.6974415626 0.7504412476 -2.3748887787 0 -1.0761664838 1.0061656018 0.1336401922 0 -2.0104989608 0.7732696134 0.3277091256 0 -0.0920487367 -1.448033626 -2.6365855774 0 -0.9497292772 -2.4957558199 -1.7970409157 0 -1.8882751415 -2.1786288284 -1.7217311697 0 -0.9822460117 -3.3967930089 -2.1424382804 0 0.3151361617 2.4369857097 1.9672397693 0 -0.1492479677 3.2027412095 2.325492574 0 -0.3032986874 1.9939318827 1.3375617034 0 0.2542716862 -1.3865730927 0.4071490982 0 -0.1440227048 -1.9529204603 -0.2844057645 0 -0.0322961854 -1.7192305951 1.2828810095 0 2.6790412175 2.2785993182 0.4749452765 0 2.7986641785 1.3114306773 0.5267995175 0 1.8746817474 2.4509639374 1.0048120686 0 -0.4669658372 1.5581127908 -2.4630483302 0 -0.7561090609 1.4207263051 -1.5279731368 0 0.395827382 2.023057015 -2.3916399762 0 -3.4476736111 -1.535221142 -1.5424674111 0 -3.5224234841 -0.9681236234 -0.7428730935 0 2.1354172348 0.027888816 2.4023032806 0 -3.6326007039 -0.9489319143 -2.2867915144 0 1.1137506164 1.0742288017 2.86608559 0 -3.4527197881 -1.9911106091 3.1778389282 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:1.5858,.2697,3.166;-4.3634,.6115,.8382;1.9041,-.978,.4593;2.1315,2.4871,-2.1684;2.542,3.2606,-2.5735;-.3059,-1.6997,3.079;.3685,-.9881,3.2098;2.3381,2.5304,-1.201;-.0176,-2.4441,3.6217;-3.5903,.0466,.7171;-3.4281,-.3938,1.5878;2.7998,-.5585,.4843;3.4178,-1.2375,.7824;-3.0089,-1.1387,3.0883;-2.0484,-1.3447,3.1167;-.5879,.1546,.2258;.405,-.7201,-3.1331;-.0277,.1959,-2.8873;1.3663,-.6464,-2.7821;2.7832,-.2249,-2.3096;2.8689,-.3924,-1.3467;2.6974,.7504,-2.3749;-1.0762,1.0062,.1336;-2.0105,.7733,.3277;-.092,-1.448,-2.6366;-.9497,-2.4958,-1.797;-1.8883,-2.1786,-1.7217;-.9822,-3.3968,-2.1424;.3151,2.437,1.9672;-.1492,3.2027,2.3255;-.3033,1.9939,1.3376;.2543,-1.3866,.4071;-.144,-1.9529,-.2844;-.0323,-1.7192,1.2829;2.679,2.2786,.4749;2.7987,1.3114,.5268;1.8747,2.451,1.0048;-.467,1.5581,-2.463;-.7561,1.4207,-1.528;.3958,2.0231,-2.3916;-3.4477,-1.5352,-1.5425;-3.5224,-.9681,-.7429;2.1354,.0279,2.4023;-3.6326,-.9489,-2.2868;1.1138,1.0742,2.8661;-3.4527,-1.9911,3.1778; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF102/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 CONF102 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 531 A 516 A 516 788 531 75 75 1482.4661888822 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) -0.0507649814 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.397543 0.000000 2.997422 6.477038 0.000000 5.802638 7.398695 4.354748 0.000000 6.542343 8.145062 5.250833 0.964872 0.000000 2.732207 5.179400 3.502542 7.141818 8.041559 0.000000 1.750937 5.529442 3.150088 6.641524 7.498151 0.989148 0.000000 4.974684 7.262983 3.905637 0.990170 1.568007 6.572913 5.976123 0.000000 3.184883 5.997548 3.980342 7.903210 8.802069 0.965270 1.561630 7.318028 0.000000 5.730517 0.965104 5.595089 6.857155 7.665697 4.406290 4.791309 6.707785 5.234930 0.000000 5.298122 1.564383 5.481581 7.301894 8.143320 3.698269 4.171171 7.041153 4.469007 0.989157 0.000000 3.057991 7.266731 0.989359 4.093832 4.899261 4.204764 3.677428 3.548906 4.619127 6.422889 6.327057 0.000000 3.363048 7.998120 1.569419 4.922860 5.679987 4.399394 3.905474 4.392773 4.617385 7.125129 6.944644 0.965329 0.000000 4.806304 3.156143 5.574495 8.197732 9.067681 2.760567 3.382957 7.775025 3.306975 2.714011 1.726910 6.392018 6.828619 0.000000 3.976899 3.791783 4.776827 7.751482 8.640513 1.778642 2.444843 7.273215 2.363832 3.173526 2.268330 5.572412 5.944747 0.982751 0.000000 3.658293 3.851999 2.747298 4.309091 5.223071 3.414446 3.335346 4.030168 4.313963 3.044199 3.197241 3.471593 4.277144 3.965777 3.568967 0.000000 6.484877 6.346846 3.901236 3.767982 4.552591 6.328956 6.348684 4.246863 6.984180 5.601328 6.089928 4.341329 4.967506 7.108919 6.743106 3.610229 0.000000 6.265104 5.731475 4.038552 3.229358 4.011812 6.266347 6.223587 3.727041 7.023996 5.070081 5.651287 4.464499 5.233834 6.810017 6.519493 3.163388 1.042476 0.000000 6.022258 6.893329 3.302408 3.283499 4.085464 6.185287 6.083955 3.679210 6.793761 6.106744 6.492024 3.568205 4.154947 7.337987 6.851471 3.675340 1.026010 1.632135 0.000000 5.626842 7.853818 3.001197 2.792770 3.503774 6.383986 6.072645 3.003088 6.924631 7.060919 7.334821 2.813861 3.314913 7.970037 7.351395 4.235240 2.565015 2.900379 1.551989 0.000000 4.738061 7.621485 2.129648 3.083879 3.867327 5.601346 5.231423 2.974100 6.101340 6.795049 6.947190 1.839833 2.355528 7.400958 6.708770 3.836848 3.060950 3.333132 2.093488 0.981152 0.000000 5.671752 7.758783 3.413179 1.838213 2.522823 6.690923 6.295627 2.162255 7.316827 7.042123 7.384783 3.146272 3.799899 8.122674 7.554440 4.232329 2.827131 2.827842 1.972078 0.981239 1.546800 0.000000 4.101674 3.384982 3.595165 4.216799 5.049981 4.073117 3.940440 3.970123 5.019116 2.753545 3.099387 4.194541 5.064692 4.131116 3.920481 0.985949 3.980677 3.298744 4.147054 4.730732 4.439643 4.538527 0.000000 4.608999 2.413076 4.290525 5.130650 5.943835 4.073190 4.131433 4.933044 5.017319 1.781967 2.227006 4.993691 5.806626 3.503358 3.502213 1.554620 4.476872 3.821108 4.805099 5.561611 5.288704 5.428560 0.982283 0.000000 6.279827 5.878791 3.713519 4.544078 5.395704 5.725109 5.882483 4.877962 6.337499 5.071396 5.485138 4.346727 4.904384 6.432598 6.077659 3.317782 1.011692 1.664161 1.670457 3.141692 3.397840 3.561325 3.829586 4.171532 0.000000 6.221640 5.315320 3.941963 5.870322 6.777237 4.982343 5.392492 6.035508 5.498568 4.444920 4.692369 4.797535 5.226117 5.472530 5.164944 3.353668 2.602582 3.046897 3.123159 4.399388 4.382780 4.916661 4.000871 4.040584 1.593164 0.000000 6.477171 4.523742 4.536589 6.174706 7.066702 5.077402 5.552501 6.348894 5.667633 3.714380 4.063277 5.428564 5.942323 5.047172 4.912366 3.305699 3.062443 3.233942 3.750203 5.097617 5.095271 5.480407 3.774234 3.595671 2.144098 0.993534 0.000000 6.943917 6.031812 4.577184 6.657047 7.545018 5.531784 6.022661 6.858763 5.921434 5.180362 5.377322 5.409197 5.707703 6.047080 5.745096 4.286759 3.173427 3.791196 3.672751 4.926240 4.948830 5.549206 4.957358 4.954630 2.198703 0.965518 1.575375 0.000000 2.783645 5.147423 4.057223 4.517176 5.124027 4.328310 3.643933 3.760167 5.164607 4.746479 4.708400 4.164794 4.953044 5.009147 4.605252 3.009570 5.999101 5.357842 5.759205 5.609671 5.050614 5.232006 2.710176 3.296148 6.037746 6.332585 6.306142 7.252974 0.000000 3.509905 5.165829 5.017749 5.090051 5.589841 4.962529 4.314344 4.367510 5.795214 4.938499 4.922391 5.121885 5.900950 5.254298 4.991157 3.727254 6.744823 6.019050 6.572694 6.467775 5.959740 6.017558 3.238571 3.654822 6.801117 7.078766 6.954378 8.013123 0.964562 0.000000 3.144016 4.317986 3.804811 4.296848 4.999666 4.083605 3.584595 3.702584 4.999520 3.870571 3.940587 4.107565 4.959575 4.494312 4.166155 2.168005 5.277775 4.599805 5.170154 5.267978 4.791876 4.932849 1.738515 2.329024 5.261711 5.513701 5.411256 6.452231 0.987549 1.568744 0.000000 3.482483 5.049858 1.700471 5.016240 5.976155 2.747840 2.833113 4.719224 3.394950 4.114718 3.992466 2.677913 3.189237 4.230644 3.556047 1.765585 3.605629 3.665643 3.457672 3.889217 3.301582 4.275002 2.751376 3.130562 3.063990 2.745607 3.122497 3.474242 4.130035 4.990458 3.550263 0.000000 4.453976 5.063563 2.387130 5.333022 6.295691 3.376791 3.660989 5.205880 3.938900 4.108295 4.089213 3.346828 3.786392 4.499525 3.945109 2.213342 3.152233 3.377249 3.197848 3.956823 3.555454 4.444345 3.130470 3.360138 2.406317 1.797748 2.271402 2.497933 4.954999 5.778620 4.270104 0.978589 0.000000 3.181253 4.938482 2.230984 5.855459 6.804238 1.816935 2.099546 5.463304 2.448625 4.012205 3.658080 3.163155 3.519385 3.529406 2.750938 2.221975 4.548709 4.588888 4.430659 4.802745 4.134232 5.189415 3.136591 3.322378 3.929292 3.306145 3.561376 3.930577 4.226487 5.032546 3.723440 0.979637 1.588547 0.000000 3.531686 7.246190 3.347605 2.707484 3.205655 5.614121 4.846575 1.728682 6.283168 6.659202 6.758513 2.839706 3.606017 7.131638 6.515773 3.904714 5.213609 4.792591 4.570276 3.745929 3.238567 3.233753 3.979593 4.927422 5.590023 6.412828 6.749270 7.243328 2.800014 3.503967 3.117610 4.395178 5.143157 4.897627 0.000000 3.085748 7.202927 2.458953 3.015190 3.671123 5.021891 4.288575 2.164059 5.622643 6.515736 6.542659 1.870436 2.635488 6.803838 6.103779 3.591385 4.822019 4.570442 4.102885 3.225790 2.533320 2.957152 3.906670 4.843274 5.096849 5.826264 6.261294 6.602082 3.083773 3.937326 3.278005 3.710455 4.469166 4.215555 0.975917 0.000000 3.084184 6.505780 3.472246 3.183766 3.728971 5.126958 4.354051 2.255353 5.864368 5.977426 6.045834 3.191192 4.004456 6.409057 5.852965 3.456125 5.416481 4.883951 4.918632 4.355566 3.821300 3.871833 3.399101 4.285762 5.685947 6.348048 6.559498 7.229349 1.832661 2.530940 2.250155 4.208280 5.013128 4.593954 0.978500 1.542976 0.000000 6.128648 5.193885 4.538101 2.775197 3.458985 6.430687 6.273949 3.225940 7.296845 4.706716 5.384050 4.882502 5.782736 6.674735 6.485399 3.035573 2.529756 1.492840 2.884900 3.710288 4.022232 3.267044 2.723704 3.284326 3.034402 4.136481 4.066068 4.991933 4.583836 5.073053 3.829016 4.174852 4.144651 4.996189 4.364432 4.434454 4.278616 0.000000 5.370567 4.389320 4.096367 3.144103 3.918653 5.582480 5.432657 3.303420 6.480859 3.867966 4.487799 4.539949 5.461303 5.738993 5.557895 2.169633 2.916839 1.969387 3.217220 3.980676 4.057159 3.618502 1.742199 2.331577 3.146392 3.930486 3.778187 4.861810 3.794320 4.288713 2.957176 3.556191 3.647273 4.275995 4.067909 4.107365 3.794397 0.988354 0.000000 5.947937 5.922377 4.405623 1.810423 2.484084 6.654284 6.359554 2.334008 7.502459 5.427686 6.024940 4.551348 5.462440 7.184635 6.903428 3.363075 2.841629 1.940012 2.867135 3.280168 3.611379 2.630068 3.094814 3.840213 3.513757 4.752235 4.829085 5.597853 4.379233 4.892862 3.794281 4.413483 4.532138 5.262139 3.673646 3.846729 3.729075 0.982692 1.560667 0.000000 7.124848 3.333835 5.741015 6.906356 7.742046 5.590655 6.119367 7.079638 6.265773 2.761935 3.331996 6.640219 7.254579 4.668419 4.868473 3.763019 4.247103 4.062164 5.049819 6.413237 6.422078 6.609056 3.859019 3.300327 3.530569 2.688338 1.696418 3.147022 6.500401 6.949030 5.535032 4.186586 3.559677 4.436356 7.493451 7.169521 7.120798 4.393268 3.997794 5.306123 0.000000 6.550233 2.387926 5.558119 6.777698 7.616474 5.048532 5.546484 6.840723 5.788923 1.779292 2.402300 6.453218 7.111000 3.869240 4.148589 3.287854 4.604312 4.262182 5.306715 6.539746 6.445510 6.656100 3.263475 2.542541 3.947649 3.172331 2.256973 3.782819 5.802271 6.179749 4.844042 3.970022 3.548748 4.104733 7.105101 6.838464 6.623693 4.321654 3.738380 5.197911 0.983127 0.000000 0.971535 6.709831 2.200126 5.190273 5.947653 3.066403 2.192297 4.391721 3.497626 5.968593 5.638628 2.112782 2.422816 5.319338 4.460755 3.488516 5.847644 5.717267 5.284324 4.762959 3.843094 4.864105 4.051929 4.695546 5.703539 5.789767 6.169804 6.488678 3.050648 3.912197 3.308525 3.085458 4.042012 3.000752 3.012629 2.367465 2.809316 5.725874 5.074248 5.476199 7.012520 6.549453 0.000000 7.645255 3.568538 6.180390 6.711550 7.478514 6.357830 6.798748 6.995301 7.086174 3.164861 3.919547 7.014773 7.694926 5.414525 5.644814 4.098894 4.131710 3.829648 5.032454 6.456590 6.592617 6.554774 4.026941 3.526018 3.592627 3.135334 2.207741 3.610712 6.719066 7.116411 5.734164 4.749381 4.145807 5.128169 7.607955 7.374734 7.261137 4.041978 3.803326 5.007189 0.965376 1.547964 7.497454 0.000000 0.979803 5.858823 3.260211 5.327082 6.034018 3.123424 2.219645 4.490046 3.772235 5.272777 4.941407 3.343844 3.872319 4.684289 3.989098 3.272991 6.301799 5.930910 5.909840 5.591307 4.793602 5.484590 3.502375 4.036690 6.172127 6.224748 6.375053 7.033388 1.817365 2.533372 2.278216 3.583381 4.546562 3.409307 3.101321 2.892656 2.436956 5.579648 4.787921 5.390674 6.859385 6.220120 1.534185 7.291994 0.000000 5.522494 3.616207 6.091986 8.934185 9.828290 3.161790 3.950828 8.552888 3.493143 3.197896 2.253937 6.957080 7.315114 0.965187 1.547197 4.639521 7.505069 7.300621 7.781480 8.492280 7.936600 8.727736 4.888642 4.224339 6.737698 5.591874 5.146692 6.031959 5.938883 6.214138 5.402410 4.667330 4.789162 3.919704 7.945725 7.550801 7.268788 7.302830 6.407574 7.870448 4.742273 4.052572 5.992086 5.566029 5.508734 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:.1737,-3.4779,.6082;3.6081,.9567,-2.4687;-.9207,-.9351,1.7577;-3.6818,.3993,-1.3342;-4.4939,.3884,-1.8551;2.3662,-2.1192,1.5091;1.6294,-2.6931,1.1834;-3.3916,-.5428,-1.2414;2.6828,-2.5277,2.3243;3.1524,.8804,-1.6214;3.6131,.1621,-1.1212;-1.7733,-1.4362,1.788;-1.8603,-1.7852,2.6838;4.2915,-1.1377,-.2087;3.6252,-1.5124,.4089;.5048,.0275,-.3844;-1.579,2.7648,.7104;-1.4636,2.5021,-.2918;-2.1947,2.038,1.0917;-3.2421,.9277,1.3727;-2.7791,.0927,1.5987;-3.5738,.777,.4616;.5242,.0994,-1.3676;1.4432,.3786,-1.5731;-.6714,2.7207,1.1553;.8076,2.6077,1.7365;1.465,2.855,1.0338;1.0053,3.148,2.5119;-.2229,-2.4411,-1.9445;.0287,-2.7512,-2.8225;.1264,-1.5219,-1.8528;.5095,-.0979,1.3767;.7015,.8141,1.6751;1.286,-.6599,1.5788;-2.7522,-2.0862,-.7971;-2.4568,-1.9399,.1214;-1.9255,-2.2559,-1.2923;-1.4248,1.9749,-1.6879;-.6911,1.3134,-1.6587;-2.246,1.4358,-1.711;2.5396,3.1895,-.2355;2.7728,2.3807,-.7434;-.5394,-2.9802,1.0414;2.1032,3.7704,-.8711;.0972,-3.2196,-.3338;5.0064,-.8174,.3551; 0.3174230 0.2564487 0.1973029 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 516 RedAO= T EigKep= 8.69D-05 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 531 531 531 531 531 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.67397774110 -1147.67397774 1 1.143717561492e+03 -5.657066368331e+03 1.883243371419e+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. PT16868.600S Tue Nov 5 16:46:47 2024 -19.17403 -19.14101 -19.13418 -19.13222 -19.13219 -19.12993 -19.12991 -19.12912 -19.12845 -19.12744 -19.12726 -19.12676 -19.12293 -19.12237 -19.11848 -1.07862 -1.03580 -1.03167 -1.02771 -1.02555 -1.02312 -1.02013 -1.01934 -1.01295 -1.01193 -1.00867 -1.00679 -1.00195 -0.99821 -0.99744 -0.58120 -0.56299 -0.55630 -0.54806 -0.54707 -0.54698 -0.54369 -0.54213 -0.53713 -0.53620 -0.53568 -0.53310 -0.53054 -0.52967 -0.52714 -0.52436 -0.44996 -0.44822 -0.44003 -0.43159 -0.42833 -0.42327 -0.41462 -0.40860 -0.39781 -0.39721 -0.39348 -0.38924 -0.38550 -0.37762 -0.36868 -0.34444 -0.33565 -0.33445 -0.33374 -0.33312 -0.33154 -0.33079 -0.32939 -0.32834 -0.32702 -0.32551 -0.32347 -0.32171 -0.31890 -0.00518 0.02205 0.02842 0.03652 0.05123 0.05849 0.06694 0.07279 0.07972 0.08726 0.09367 0.10163 0.10428 0.10597 0.11170 0.11904 0.12357 0.12847 0.13403 0.13865 0.14023 0.14326 0.14805 0.15142 0.15851 0.16239 0.16812 0.17204 0.17522 0.17869 0.18438 0.18814 0.19267 0.19506 0.19719 0.19851 0.20413 0.20452 0.21219 0.21525 0.21751 0.22481 0.22941 0.23404 0.23740 0.23847 0.24178 0.24658 0.24927 0.25606 0.25775 0.25979 0.26129 0.26470 0.27015 0.27544 0.27586 0.27820 0.28434 0.28545 0.28781 0.29136 0.29414 0.29476 0.29638 0.30109 0.30301 0.31110 0.31285 0.32299 0.32678 0.33878 0.34123 0.34730 0.35972 0.37094 0.37237 0.39495 0.41470 0.42345 0.43091 0.43989 0.45091 0.45264 0.45858 0.47862 0.48281 0.48970 0.49930 0.50610 0.51605 0.51880 0.52395 0.53043 0.53826 0.54498 0.55252 0.55806 0.56842 0.57044 0.57250 0.57795 0.58252 0.58632 0.59760 0.60654 0.61224 0.61451 0.61977 0.63303 0.64023 0.65453 0.65728 0.66089 0.66412 0.67043 0.67851 0.69212 0.69882 0.71844 0.75014 0.76574 0.93480 0.94343 0.95192 0.96122 0.96668 0.97514 0.97596 0.98373 0.99083 0.99173 1.00111 1.00753 1.01080 1.01505 1.01691 1.02183 1.03316 1.03666 1.04840 1.05338 1.05865 1.06258 1.06534 1.07490 1.08232 1.08365 1.08749 1.08932 1.09650 1.10182 1.10499 1.10821 1.11149 1.11804 1.11951 1.12501 1.13747 1.14096 1.14787 1.15901 1.16895 1.17696 1.19039 1.20317 1.21447 1.22524 1.23593 1.25291 1.27315 1.27887 1.28300 1.29036 1.29551 1.30570 1.30985 1.31460 1.32326 1.33089 1.33445 1.33879 1.34678 1.35322 1.35792 1.36796 1.37629 1.37805 1.39103 1.39592 1.41240 1.41885 1.42590 1.42765 1.43624 1.45456 1.45929 1.47170 1.47749 1.47887 1.49302 1.49631 1.50971 1.51707 1.53504 1.53904 1.54632 1.56402 1.56857 1.57127 1.57778 1.57834 1.58526 1.59687 1.60580 1.61214 1.63435 1.63786 1.64802 1.65105 1.65637 1.66014 1.67448 1.67973 1.68776 1.69883 1.70644 1.72595 1.73508 1.74589 1.75286 1.75924 1.77702 1.78854 1.79468 1.80020 1.81831 1.83934 1.84832 1.85338 1.87293 1.89545 1.92015 2.01987 2.02738 2.03127 2.04359 2.04596 2.05404 2.05566 2.05940 2.11010 2.13909 2.20490 2.21128 2.23288 2.26034 2.28022 2.29665 2.30024 2.31538 2.33471 2.34025 2.34766 2.36290 2.37188 2.38863 2.39503 2.40645 2.42494 2.44152 2.45774 2.46594 2.47523 2.52035 2.54326 2.55585 2.55660 2.57342 2.58063 2.59792 2.60608 2.64305 2.68754 2.69755 2.70167 2.70966 2.71747 2.72509 2.73007 2.74896 2.75316 2.75806 2.76923 2.77377 2.77854 2.78345 2.83116 2.84055 2.85336 2.87091 2.87606 2.88766 2.92399 2.93575 2.97052 3.06363 3.07889 3.08643 3.09363 3.09512 3.09790 3.10509 3.10768 3.11067 3.11457 3.11799 3.12189 3.12512 3.12889 3.13724 3.13964 3.14647 3.15598 3.15704 3.16025 3.16476 3.17444 3.17815 3.18096 3.19353 3.19528 3.21153 3.22856 3.28104 3.28700 3.30297 3.30472 3.30838 3.31278 3.31510 3.32551 3.32628 3.33039 3.33516 3.34096 3.34742 3.36010 3.37270 3.38963 3.51715 3.66221 3.68449 3.68613 3.69510 3.71074 3.72465 3.72805 3.73235 3.73904 3.74393 3.75854 3.76459 3.78292 3.81805 3.87508 3.89713 3.89875 3.90221 3.90587 3.92143 3.92648 3.93278 3.93784 3.94507 3.94801 3.95354 3.95924 3.96189 3.99399 4.00114 4.98295 4.98950 4.99538 5.00245 5.01763 5.02181 5.02260 5.03263 5.03737 5.05471 5.06126 5.10668 5.14925 5.17196 5.19404 5.38728 5.39383 5.40038 5.41322 5.42137 5.43306 5.44804 5.45882 5.46397 5.47240 5.47942 5.51344 5.53213 5.56747 5.65176 5.65469 5.65836 5.66327 5.66545 5.67076 5.67557 5.67906 5.68109 5.69158 5.71720 5.72679 5.74870 5.76028 5.77036 5.78977 49.87919 49.88498 49.88595 49.89555 49.91153 49.91527 49.92084 49.92409 49.93731 49.94044 49.94430 49.95406 49.97254 49.98185 49.98889 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 -0.692591 0.342952 0.415409 -0.776996 0.361702 -0.774968 0.432385 0.406833 0.339574 -0.797786 0.449713 -0.757316 0.343767 -0.736194 0.423167 0.433787 -0.636454 0.475894 0.444128 -0.721882 0.404750 0.368967 -0.864346 0.482855 0.512330 -0.788439 0.445430 0.358357 -0.775038 0.358165 0.397002 -0.816155 0.430461 0.416442 -0.714993 0.350578 0.376509 -0.725231 0.379836 0.386592 -0.707382 0.420701 0.323506 0.305314 0.379713 0.318952 1.00000 5.5920 2.9527 3.2964 7.1313 -75.2500 -97.3137 -64.2515 2.6746 6.5387 -2.1267 3.6884 -18.3753 14.6869 2.6746 6.5387 -2.1267 67.5777 89.1850 20.5488 39.9357 3.7355 -28.3957 44.5352 -31.0123 27.4881 -9.8930 -2701.3148 -2649.3545 -883.1545 -76.9462 312.7744 19.1041 69.9444 -22.3935 46.5508 -1138.8022 -539.0113 -397.7180 -209.6102 -2.4704 65.1517 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF102 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.6739777 RMSD=4.721e-09 Dipole=-1.6368193,-2.2763157,0.1043435 Quadrupole=-0.012686,11.1624524,-11.1497664,-2.1102192,-3.3168615,-6.8460464 PG=C01 [X(H31O15)] 0 1.5857761446 0.2697208505 3.166038635 0 -4.3634093216 0.6115003583 0.8381781219 0 1.9041138729 -0.9780402021 0.4593257353 0 2.1314633602 2.4871186129 -2.1683760524 0 2.5419924713 3.260624942 -2.5735075409 0 -0.3059354026 -1.6997474504 3.0789861762 0 0.3685457325 -0.9881410841 3.2097767754 0 2.3381318196 2.5303797963 -1.20098082 0 -0.0176338788 -2.444118757 3.6217022026 0 -3.590302218 0.0466347293 0.717106028 0 -3.428125615 -0.3937534279 1.5878463408 0 2.7997762592 -0.5585231738 0.4843366115 0 3.417849165 -1.2375079844 0.7823726804 0 -3.0088757388 -1.1387146221 3.0883393135 0 -2.0483681814 -1.3446772762 3.1166808268 0 -0.5879436805 0.1545589906 0.2258368885 0 0.405016984 -0.7201068751 -3.1331420707 0 -0.0277388712 0.1958790502 -2.8872785912 0 1.3662780998 -0.6464470698 -2.7820746657 0 2.7832198502 -0.2248598377 -2.3096228591 0 2.8688610244 -0.3923538247 -1.3466739649 0 2.6974415626 0.7504412476 -2.3748887787 0 -1.0761664838 1.0061656018 0.1336401922 0 -2.0104989608 0.7732696134 0.3277091256 0 -0.0920487367 -1.448033626 -2.6365855774 0 -0.9497292772 -2.4957558199 -1.7970409157 0 -1.8882751415 -2.1786288284 -1.7217311697 0 -0.9822460117 -3.3967930089 -2.1424382804 0 0.3151361617 2.4369857097 1.9672397693 0 -0.1492479677 3.2027412095 2.325492574 0 -0.3032986874 1.9939318827 1.3375617034 0 0.2542716862 -1.3865730927 0.4071490982 0 -0.1440227048 -1.9529204603 -0.2844057645 0 -0.0322961854 -1.7192305951 1.2828810095 0 2.6790412175 2.2785993182 0.4749452765 0 2.7986641785 1.3114306773 0.5267995175 0 1.8746817474 2.4509639374 1.0048120686 0 -0.4669658372 1.5581127908 -2.4630483302 0 -0.7561090609 1.4207263051 -1.5279731368 0 0.395827382 2.023057015 -2.3916399762 0 -3.4476736111 -1.535221142 -1.5424674111 0 -3.5224234841 -0.9681236234 -0.7428730935 0 2.1354172348 0.027888816 2.4023032806 0 -3.6326007039 -0.9489319143 -2.2867915144 0 1.1137506164 1.0742288017 2.86608559 0 -3.4527197881 -1.9911106091 3.1778389282 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:1.5858,.2697,3.166;-4.3634,.6115,.8382;1.9041,-.978,.4593;2.1315,2.4871,-2.1684;2.542,3.2606,-2.5735;-.3059,-1.6997,3.079;.3685,-.9881,3.2098;2.3381,2.5304,-1.201;-.0176,-2.4441,3.6217;-3.5903,.0466,.7171;-3.4281,-.3938,1.5878;2.7998,-.5585,.4843;3.4178,-1.2375,.7824;-3.0089,-1.1387,3.0883;-2.0484,-1.3447,3.1167;-.5879,.1546,.2258;.405,-.7201,-3.1331;-.0277,.1959,-2.8873;1.3663,-.6464,-2.7821;2.7832,-.2249,-2.3096;2.8689,-.3924,-1.3467;2.6974,.7504,-2.3749;-1.0762,1.0062,.1336;-2.0105,.7733,.3277;-.092,-1.448,-2.6366;-.9497,-2.4958,-1.797;-1.8883,-2.1786,-1.7217;-.9822,-3.3968,-2.1424;.3151,2.437,1.9672;-.1492,3.2027,2.3255;-.3033,1.9939,1.3376;.2543,-1.3866,.4071;-.144,-1.9529,-.2844;-.0323,-1.7192,1.2829;2.679,2.2786,.4749;2.7987,1.3114,.5268;1.8747,2.451,1.0048;-.467,1.5581,-2.463;-.7561,1.4207,-1.528;.3958,2.0231,-2.3916;-3.4477,-1.5352,-1.5425;-3.5224,-.9681,-.7429;2.1354,.0279,2.4023;-3.6326,-.9489,-2.2868;1.1138,1.0742,2.8661;-3.4527,-1.9911,3.1778; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF102/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 CONF102 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 954 A 864 A 864 1211 954 75 75 1482.4661888822 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) -0.0507649814 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.397543 0.000000 2.997422 6.477038 0.000000 5.802638 7.398695 4.354748 0.000000 6.542343 8.145062 5.250833 0.964872 0.000000 2.732207 5.179400 3.502542 7.141818 8.041559 0.000000 1.750937 5.529442 3.150088 6.641524 7.498151 0.989148 0.000000 4.974684 7.262983 3.905637 0.990170 1.568007 6.572913 5.976123 0.000000 3.184883 5.997548 3.980342 7.903210 8.802069 0.965270 1.561630 7.318028 0.000000 5.730517 0.965104 5.595089 6.857155 7.665697 4.406290 4.791309 6.707785 5.234930 0.000000 5.298122 1.564383 5.481581 7.301894 8.143320 3.698269 4.171171 7.041153 4.469007 0.989157 0.000000 3.057991 7.266731 0.989359 4.093832 4.899261 4.204764 3.677428 3.548906 4.619127 6.422889 6.327057 0.000000 3.363048 7.998120 1.569419 4.922860 5.679987 4.399394 3.905474 4.392773 4.617385 7.125129 6.944644 0.965329 0.000000 4.806304 3.156143 5.574495 8.197732 9.067681 2.760567 3.382957 7.775025 3.306975 2.714011 1.726910 6.392018 6.828619 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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:.1737,-3.4779,.6082;3.6081,.9567,-2.4687;-.9207,-.9351,1.7577;-3.6818,.3993,-1.3342;-4.4939,.3884,-1.8551;2.3662,-2.1192,1.5091;1.6294,-2.6931,1.1834;-3.3916,-.5428,-1.2414;2.6828,-2.5277,2.3243;3.1524,.8804,-1.6214;3.6131,.1621,-1.1212;-1.7733,-1.4362,1.788;-1.8603,-1.7852,2.6838;4.2915,-1.1377,-.2087;3.6252,-1.5124,.4089;.5048,.0275,-.3844;-1.579,2.7648,.7104;-1.4636,2.5021,-.2918;-2.1947,2.038,1.0917;-3.2421,.9277,1.3727;-2.7791,.0927,1.5987;-3.5738,.777,.4616;.5242,.0994,-1.3676;1.4432,.3786,-1.5731;-.6714,2.7207,1.1553;.8076,2.6077,1.7365;1.465,2.855,1.0338;1.0053,3.148,2.5119;-.2229,-2.4411,-1.9445;.0287,-2.7512,-2.8225;.1264,-1.5219,-1.8528;.5095,-.0979,1.3767;.7015,.8141,1.6751;1.286,-.6599,1.5788;-2.7522,-2.0862,-.7971;-2.4568,-1.9399,.1214;-1.9255,-2.2559,-1.2923;-1.4248,1.9749,-1.6879;-.6911,1.3134,-1.6587;-2.246,1.4358,-1.711;2.5396,3.1895,-.2355;2.7728,2.3807,-.7434;-.5394,-2.9802,1.0414;2.1032,3.7704,-.8711;.0972,-3.2196,-.3338;5.0064,-.8174,.3551; 0.3174230 0.2564487 0.1973029 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 864 RedAO= T EigKep= 5.29D-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= 948 942 948 948 948 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.68606733089 -1147.71356741107 -0.027500080179 -1147.71366379485 -0.000096383780 -1147.71368094455 -0.000017149701 -1147.71368971619 -0.000008771639 -1147.71368979419 -0.000000078007 -1147.71368982419 -0.000000029993 -1147.71368982439 -0.000000000203 -1147.71368982454 -0.000000000149 -1147.71368982 9 1.143618491980e+03 -5.657360123207e+03 1.883596483723e+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. PT4588.300S Tue Nov 5 16:56:24 2024 -19.17357 -19.14074 -19.13388 -19.13196 -19.13195 -19.12975 -19.12961 -19.12899 -19.12838 -19.12723 -19.12717 -19.12674 -19.12282 -19.12224 -19.11848 -1.07767 -1.03503 -1.03086 -1.02693 -1.02470 -1.02230 -1.01929 -1.01849 -1.01203 -1.01099 -1.00776 -1.00589 -1.00105 -0.99733 -0.99657 -0.58015 -0.56207 -0.55540 -0.54711 -0.54616 -0.54600 -0.54269 -0.54120 -0.53620 -0.53529 -0.53474 -0.53215 -0.52960 -0.52875 -0.52630 -0.52339 -0.44994 -0.44827 -0.43997 -0.43161 -0.42831 -0.42335 -0.41484 -0.40866 -0.39790 -0.39734 -0.39352 -0.38921 -0.38562 -0.37776 -0.36880 -0.34468 -0.33594 -0.33477 -0.33394 -0.33334 -0.33183 -0.33107 -0.32959 -0.32857 -0.32719 -0.32586 -0.32373 -0.32189 -0.31918 -0.00619 0.02083 0.02698 0.03469 0.04950 0.05677 0.06546 0.07162 0.07844 0.08570 0.09221 0.10022 0.10313 0.10486 0.11078 0.11773 0.12174 0.12685 0.13255 0.13739 0.13891 0.14164 0.14614 0.14995 0.15664 0.15989 0.16567 0.16968 0.17230 0.17584 0.18137 0.18615 0.18970 0.19136 0.19398 0.19507 0.20120 0.20195 0.20800 0.21279 0.21457 0.22144 0.22681 0.23045 0.23318 0.23419 0.23727 0.24214 0.24588 0.25226 0.25297 0.25619 0.25701 0.26160 0.26546 0.26977 0.27175 0.27431 0.28017 0.28116 0.28328 0.28861 0.28939 0.29180 0.29201 0.29713 0.30023 0.30571 0.30789 0.31186 0.31990 0.32958 0.33430 0.33700 0.35068 0.35453 0.36402 0.38216 0.39412 0.40208 0.41770 0.42213 0.43113 0.44099 0.44489 0.45344 0.45541 0.46460 0.47351 0.48006 0.48733 0.49037 0.49341 0.49748 0.49986 0.50392 0.51497 0.51762 0.52822 0.53360 0.53655 0.53857 0.54237 0.54308 0.55352 0.55689 0.56026 0.56393 0.57164 0.57508 0.58112 0.58784 0.58948 0.59260 0.60655 0.61200 0.61502 0.62239 0.62573 0.63539 0.63745 0.64238 0.65539 0.65833 0.66882 0.67175 0.67904 0.68168 0.69516 0.69932 0.70445 0.70727 0.71672 0.72459 0.73377 0.74637 0.74894 0.75995 0.76364 0.76789 0.77412 0.77838 0.78723 0.79621 0.80520 0.81033 0.81486 0.82059 0.82557 0.82853 0.83007 0.83529 0.84596 0.84911 0.85414 0.85869 0.86560 0.86872 0.87148 0.87586 0.88400 0.88793 0.89689 0.89818 0.90383 0.90550 0.90605 0.91033 0.91986 0.92155 0.92770 0.93114 0.93188 0.93894 0.94073 0.94485 0.94892 0.95342 0.95898 0.96120 0.96646 0.97241 0.97831 0.98211 0.98892 0.99138 0.99629 1.00005 1.00457 1.01787 1.02140 1.02529 1.02975 1.03521 1.03918 1.04443 1.04508 1.04895 1.05569 1.06058 1.06423 1.06811 1.07019 1.08047 1.08335 1.08683 1.09081 1.09639 1.09761 1.10569 1.11111 1.11531 1.11742 1.12756 1.13048 1.13528 1.14013 1.14920 1.15304 1.16103 1.16786 1.17022 1.17422 1.17804 1.18153 1.18261 1.19448 1.20001 1.20319 1.20824 1.21438 1.22232 1.23054 1.23285 1.23980 1.24751 1.25457 1.25661 1.26450 1.26666 1.27643 1.28233 1.29369 1.30212 1.30537 1.31233 1.31372 1.31965 1.33277 1.34639 1.35327 1.35492 1.35673 1.36065 1.37442 1.38613 1.39494 1.39892 1.40816 1.41240 1.41728 1.42744 1.42809 1.44158 1.44377 1.44495 1.45107 1.45524 1.46831 1.48005 1.48560 1.49870 1.50275 1.51491 1.52462 1.52624 1.53849 1.54339 1.54764 1.55325 1.56316 1.56426 1.56977 1.57090 1.57605 1.58096 1.58817 1.59338 1.60521 1.60798 1.61351 1.62364 1.63326 1.63768 1.65088 1.65900 1.66632 1.69027 1.69861 1.70580 1.72860 1.73404 1.74679 1.74896 1.76545 1.77768 1.79417 1.80180 1.81768 1.83372 1.84921 1.87660 1.88037 1.89543 1.90447 1.91369 1.92240 1.95072 1.95327 1.96413 1.99836 2.00833 2.02890 2.03160 2.05018 2.08254 2.10981 2.12007 2.13091 2.13988 2.15919 2.17180 2.17750 2.20352 2.21882 2.23307 2.23711 2.25412 2.26032 2.26674 2.29263 2.30278 2.30900 2.34148 2.35551 2.36913 2.37857 2.40183 2.42222 2.46444 2.71007 2.71411 2.71844 2.72594 2.73949 2.75187 2.75945 2.77125 2.78383 2.78968 2.80610 2.81070 2.82332 2.83705 2.84192 2.85493 2.86659 2.87580 2.88380 2.89591 2.91203 2.92531 2.96463 2.97700 2.98385 3.00181 3.03192 3.04225 3.04920 3.05837 3.10759 3.12635 3.12891 3.13955 3.14417 3.16169 3.18087 3.18360 3.18580 3.20697 3.21632 3.23054 3.23927 3.25707 3.25816 3.27085 3.27589 3.28466 3.29113 3.29401 3.30710 3.31343 3.32211 3.32667 3.33545 3.34544 3.34597 3.34991 3.35774 3.36665 3.37089 3.37439 3.38453 3.39195 3.39221 3.39985 3.40390 3.41427 3.42016 3.42816 3.43064 3.44227 3.44469 3.44767 3.45087 3.46138 3.47199 3.47356 3.48165 3.48763 3.49420 3.49632 3.50671 3.51306 3.51696 3.52040 3.52769 3.53347 3.53712 3.54033 3.55163 3.56206 3.56316 3.56617 3.59064 3.59575 3.60191 3.60858 3.61112 3.61793 3.63455 3.64252 3.65973 3.67713 3.71691 3.72711 3.78334 3.80787 3.82478 3.84039 3.84475 3.86350 3.87755 3.88482 3.92358 3.93378 3.96805 3.96909 3.98550 3.99757 4.00787 4.01248 4.02765 4.03022 4.03515 4.05525 4.05743 4.07093 4.08735 4.09051 4.10333 4.11378 4.12132 4.12846 4.13856 4.14796 4.15958 4.16363 4.17119 4.18199 4.19655 4.19817 4.21125 4.23147 4.23753 4.24829 4.25477 4.26524 4.27794 4.29629 4.31111 4.32026 4.32581 4.33583 4.34396 4.34813 4.35407 4.35679 4.37252 4.37398 4.38037 4.40341 4.42263 4.43785 4.46013 4.47156 4.49256 4.54149 4.62565 4.63288 4.64749 4.65198 4.65449 4.65482 4.66505 4.66901 4.68579 4.72445 4.73893 4.76322 4.77667 4.78250 4.81943 4.82920 4.83917 4.84008 4.85018 4.86115 4.86931 4.87713 4.88740 4.89499 4.89783 4.91084 4.92131 4.92748 4.93411 4.94510 4.97132 5.03874 5.03952 5.05334 5.07205 5.09725 5.10846 5.12046 5.12829 5.13871 5.15520 5.16581 5.16806 5.17884 5.18345 5.20010 5.20848 5.21404 5.22518 5.22917 5.23772 5.24855 5.25450 5.25810 5.26697 5.27535 5.28045 5.28528 5.28838 5.29591 5.30048 5.30383 5.31338 5.31985 5.33022 5.33219 5.34872 5.35381 5.36409 5.36646 5.37028 5.38073 5.38227 5.38889 5.39212 5.40267 5.40597 5.40858 5.40958 5.41722 5.42219 5.42656 5.43515 5.44113 5.44750 5.45210 5.45356 5.46202 5.46945 5.47409 5.47638 5.47960 5.48367 5.49684 5.50344 5.51743 5.52508 5.52666 5.53152 5.54093 5.55032 5.55368 5.55916 5.56256 5.56835 5.57034 5.57884 5.58312 5.58651 5.58937 5.59196 5.59648 5.60482 5.60990 5.61858 5.62352 5.62993 5.64559 5.64961 5.65088 5.66313 5.67364 5.68016 5.68747 5.69495 5.69947 5.71610 5.72894 5.74176 5.75255 5.76737 5.77262 5.77463 5.78543 5.79535 5.80761 5.81078 5.81516 5.83812 5.86487 5.87943 5.89949 5.91327 5.91456 5.92891 5.95300 5.96351 5.96941 6.01688 6.03041 6.74708 6.76328 6.93960 6.94661 6.95540 6.95871 6.96506 6.97059 6.98693 6.98999 6.99750 7.00090 7.00732 7.00871 7.01216 7.02019 7.02337 7.03135 7.03688 7.05288 7.05905 7.06410 7.06959 7.08827 7.09635 7.11054 7.11570 7.12327 7.14340 7.16471 7.21985 14.36257 14.37042 14.37357 14.37554 14.38493 14.38866 14.39284 14.39572 14.39649 14.40035 14.40195 14.40599 14.40779 14.41057 14.41171 14.41405 14.41933 14.42181 14.42516 14.42835 14.43151 14.43294 14.43635 14.43812 14.44689 14.44754 14.45332 14.45945 14.46326 14.46395 14.46751 14.47042 14.47566 14.48249 14.48526 14.49303 14.50021 14.50686 14.51018 14.52327 14.52567 14.54460 14.55109 14.55327 14.60472 14.65563 14.66110 14.66929 14.67174 14.67447 14.67487 14.67955 14.68577 14.69286 14.69878 14.70005 14.72163 14.74807 14.76869 14.86470 14.86975 15.03759 15.04973 15.05071 15.05423 15.05547 15.05868 15.06419 15.06814 15.06952 15.07134 15.07582 15.07946 15.08463 15.09303 50.00447 50.01512 50.01620 50.02753 50.03210 50.04207 50.04711 50.05311 50.06240 50.07021 50.07431 50.08121 50.10864 50.11841 50.14919 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 -0.776334 0.296235 0.511542 -0.775898 0.319239 -0.814952 0.512360 0.473186 0.294188 -0.808124 0.512010 -0.818961 0.309341 -0.795897 0.487755 0.549691 -0.811034 0.613302 0.558649 -0.840790 0.444830 0.410624 -1.019665 0.507047 0.587802 -0.819560 0.518116 0.309055 -0.765353 0.319324 0.467393 -0.836279 0.424852 0.417897 -0.804546 0.393152 0.394291 -0.906337 0.474926 0.426929 -0.775392 0.487154 0.361872 0.288155 0.399517 0.298685 1.00000 5.3686 3.0582 3.2453 6.9790 -74.0271 -95.2941 -63.9240 2.3747 6.1755 -1.8595 3.7213 -17.5457 13.8244 2.3747 6.1755 -1.8595 64.5150 88.2889 20.2938 38.1576 4.7307 -27.9173 43.0993 -29.7473 27.2982 -9.4395 -2679.9720 -2612.5025 -881.6530 -77.4910 303.3502 17.4677 70.2602 -24.0452 46.3024 -1122.8751 -534.5880 -393.4750 -202.0382 -0.8987 62.7936 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF102 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.7136898 RMSD=3.121e-09 Dipole=-1.5939221,-2.2356245,0.0246292 Quadrupole=-0.0497776,10.5592304,-10.5094528,-1.9523607,-3.3529384,-6.4660686 PG=C01 [X(H31O15)] 0 1.5857761446 0.2697208505 3.166038635 0 -4.3634093216 0.6115003583 0.8381781219 0 1.9041138729 -0.9780402021 0.4593257353 0 2.1314633602 2.4871186129 -2.1683760524 0 2.5419924713 3.260624942 -2.5735075409 0 -0.3059354026 -1.6997474504 3.0789861762 0 0.3685457325 -0.9881410841 3.2097767754 0 2.3381318196 2.5303797963 -1.20098082 0 -0.0176338788 -2.444118757 3.6217022026 0 -3.590302218 0.0466347293 0.717106028 0 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-1.7192305951 1.2828810095 0 2.6790412175 2.2785993182 0.4749452765 0 2.7986641785 1.3114306773 0.5267995175 0 1.8746817474 2.4509639374 1.0048120686 0 -0.4669658372 1.5581127908 -2.4630483302 0 -0.7561090609 1.4207263051 -1.5279731368 0 0.395827382 2.023057015 -2.3916399762 0 -3.4476736111 -1.535221142 -1.5424674111 0 -3.5224234841 -0.9681236234 -0.7428730935 0 2.1354172348 0.027888816 2.4023032806 0 -3.6326007039 -0.9489319143 -2.2867915144 0 1.1137506164 1.0742288017 2.86608559 0 -3.4527197881 -1.9911106091 3.1778389282