Gaussian 16 GINC-CABRERA LAMSABHI Optimization 15-agua/ CONF15 water EM64L-G16RevC.01 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 45 75 75 510 (5D, 7F) 6-311+G(d,p) 129 129 C1[X(H30O15)] C1[X(H30O15)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 239.99100000000004 0 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/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6914,2.8098,-.334;-1.6459,3.4551,.5271;-.0921,3.9648,1.8749;3.5981,-.8962,.1457;4.5518,-1.0254,.1318;2.7885,.1982,-2.1938;3.0646,1.1156,-2.1007;3.374,-.5056,-.7324;1.8375,.2194,-1.9778;-2.477,2.9638,.3036;-3.1892,3.6083,.3567;-.2166,4.2141,.9534;.4949,3.7277,.4703;-2.3742,1.0802,-1.7485;-2.4272,1.8144,-1.1064;-2.8042,.3361,-1.2833;-1.8991,-3.175,-.3144;-1.2671,-2.9673,-1.0304;-1.3447,-3.1242,.4855;-2.5707,.7049,1.9034;-2.5874,1.5539,1.4184;-2.943,.0683,1.2628;-3.3906,-.9719,-.1627;-4.312,-1.2392,-.2354;-2.8574,-1.8059,-.2233;2.0439,-3.2014,-.069;2.6359,-2.4299,.0327;1.4989,-2.9881,-.849;.1297,.2264,-1.2679;-.7624,.5759,-1.5195;.0992,.135,-.2857;.0609,-2.749,1.6672;.2194,-3.1744,2.5157;.8405,-2.9678,1.0955;-.0013,-.0288,1.4499;.0221,-.9972,1.6051;-.9163,.2615,1.6814;.1602,-2.3877,-1.9989;.1416,-1.4234,-1.7932;.1983,-2.4522,-2.9584;2.4717,1.1678,1.697;2.973,.4807,1.2196;1.1529,2.1761,-.8254;1.5742,.7854,1.7589;2.0573,2.2652,.4022; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6372113/Gau-99161.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6372113/" chk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF15/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 15-agua/ CONF15 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 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 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 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 2 2 3 4 4 4 4 6 6 6 9 10 10 10 12 14 14 14 16 17 17 17 18 19 20 20 20 22 23 23 26 26 26 28 29 29 29 31 32 32 32 35 35 35 38 38 41 41 41 13 43 45 10 12 12 5 8 27 42 7 8 9 29 11 15 21 13 15 16 30 23 18 19 25 38 32 21 22 37 23 24 25 27 28 34 38 30 31 39 35 33 34 36 36 37 44 39 40 42 44 45 1.7091 0.9659 0.9862 0.991 1.6735 0.9627 0.9625 0.9869 1.8141 1.8546 0.9626 1.7244 0.9755 1.8494 0.962 1.8199 1.8008 0.988 0.9767 0.9773 1.7043 1.8195 0.9773 0.9745 1.6737 1.8197 1.8742 0.9779 0.9768 1.7272 1.8205 0.9621 0.9917 0.9778 0.9752 1.6908 1.864 0.9906 0.987 1.7314 1.7462 0.9624 0.9912 1.7533 0.9811 0.9875 1.8001 0.9862 0.9625 0.9754 0.9775 1.7472 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 43 5 5 5 8 8 27 7 7 8 2 2 2 11 11 15 2 2 3 15 15 16 18 18 19 17 17 21 21 22 16 16 16 22 22 24 27 27 28 26 9 9 9 30 30 31 19 19 19 33 33 34 31 31 31 36 36 37 18 18 18 28 28 39 42 42 44 1 1 1 4 4 4 4 4 4 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 17 17 17 18 19 20 20 20 23 23 23 23 23 23 26 26 26 28 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 41 41 41 43 45 45 8 27 42 27 42 42 8 9 9 11 15 21 15 21 21 3 13 13 16 30 30 19 25 25 38 32 22 37 37 22 24 25 24 25 25 28 34 34 38 30 31 39 31 39 39 33 34 36 34 36 36 36 37 44 37 44 44 28 39 40 39 40 40 44 45 45 101.6237 101.8357 102.9646 105.3871 114.2743 116.2333 99.1323 98.3289 119.0084 102.1017 103.7437 98.76 106.0412 117.7033 107.4543 119.0868 116.4261 89.2451 103.7027 105.4988 104.3273 103.6278 100.6836 97.2843 102.8481 103.6645 103.7937 164.7567 162.66 103.5412 100.1047 96.5171 89.5561 117.5052 113.1765 116.9606 113.3403 106.0598 104.4155 104.4919 97.0563 164.8475 137.3478 114.2169 82.7367 104.9237 105.3876 102.35 126.2234 100.4857 99.2726 106.3436 118.4601 102.5656 104.3885 104.9952 94.4648 105.9704 113.4825 129.6259 97.6101 100.6992 122.7012 101.5288 124.4051 105.9124 103.1406 101.6294 94.2931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 10 4 6 1 10 14 10 20 17 4 14 29 26 32 20 29 4 35 1 10 4 6 1 10 14 10 20 17 4 14 29 26 32 20 29 4 35 1 2 8 9 13 15 16 21 22 25 27 30 31 34 36 37 39 42 44 45 2 8 9 13 15 16 21 22 25 27 30 31 34 36 37 39 42 44 45 12 6 29 12 14 23 20 23 23 26 29 35 32 35 35 38 41 41 41 12 6 29 12 14 23 20 23 23 26 29 35 32 35 35 38 41 41 41 4 2 1 14 1 4 4 4 1 2 3 1 1 4 3 4 14 1 3 4 2 1 14 1 4 4 4 1 2 3 1 1 4 3 4 14 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 -2 177.743 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.8643 175.9242 178.2661 178.8754 172.2099 172.6936 171.8411 177.6198 174.7335 177.8366 180.8425 174.5112 177.4476 182.7856 176.8677 168.7018 172.3301 177.1704 182.2113 183.3586 189.1715 177.5372 169.9915 172.5046 186.4805 188.3077 180.4672 177.2104 172.2731 178.7162 172.7657 173.3921 186.0901 175.1381 177.3722 192.4552 171.4921 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 43 43 45 45 13 13 43 43 5 5 27 27 42 42 5 5 8 8 42 42 5 5 8 8 27 27 7 7 7 8 8 8 11 11 15 15 21 21 2 2 11 11 21 21 2 2 11 11 15 15 15 15 15 30 30 30 15 15 15 16 16 16 19 25 18 25 18 18 18 19 19 19 17 17 17 17 17 17 21 21 21 37 37 37 21 21 21 22 22 22 27 34 27 27 27 28 28 28 26 26 26 9 9 9 30 30 30 39 39 39 9 9 9 30 30 30 31 31 31 19 19 19 33 33 33 34 34 34 31 31 36 36 37 37 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 26 26 26 26 26 26 26 26 28 28 28 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 35 35 35 35 35 35 12 12 12 12 41 41 41 41 6 6 6 6 6 6 26 26 26 26 26 26 41 41 41 41 41 41 29 29 29 29 29 29 12 12 12 12 12 12 14 14 14 14 14 14 20 20 20 20 20 20 23 23 23 23 23 23 29 29 29 29 29 29 18 18 19 19 23 23 23 23 23 23 38 38 38 32 32 32 23 23 23 23 23 23 35 35 35 35 35 35 28 28 32 32 32 32 32 32 38 38 38 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 35 35 35 35 35 35 35 35 35 41 41 41 41 41 41 2 3 2 3 42 44 42 44 7 9 7 9 7 9 28 34 28 34 28 34 44 45 44 45 44 45 30 31 39 30 31 39 3 13 3 13 3 13 16 30 16 30 16 30 22 37 22 37 22 37 22 24 25 22 24 25 9 31 39 9 31 39 38 38 32 32 16 22 24 16 22 24 28 39 40 33 34 36 16 24 25 16 24 25 31 36 44 31 36 44 38 38 19 33 36 19 33 36 18 39 40 36 37 44 36 37 44 36 37 44 18 28 40 18 28 40 18 28 40 31 37 44 31 37 44 31 37 44 42 45 42 45 42 45 3.0459 111.196 -102.6888 5.4613 165.4487 61.7609 62.0207 -41.6671 -75.642 178.7499 165.1872 59.5791 44.8874 -60.7207 -123.5485 136.3851 -12.2384 -112.3048 91.4505 -8.6159 -158.7023 105.9361 89.4191 -5.9424 -13.9991 -109.3606 68.216 -84.9117 174.3668 171.3072 18.1795 -82.542 99.2718 -151.8051 -123.0904 -14.1673 -25.6279 83.2952 130.7364 32.1139 -95.5162 165.8613 23.1131 -75.5094 -141.9777 -44.3319 97.3162 -165.0379 -24.098 73.5478 -20.8667 98.468 -134.6608 80.4496 -160.2156 -33.3444 -106.3536 50.4732 156.2917 148.9035 -54.2697 51.5488 -20.2125 87.6734 17.0439 -90.744 -4.1303 -103.2668 126.6505 102.7005 3.564 -126.5187 45.1564 -58.1671 -175.0953 -163.2568 -43.8956 60.8423 22.1449 -97.5237 135.6477 -78.3654 161.9659 35.1373 -51.1684 -159.6524 55.8175 53.3721 -55.1118 160.358 -91.0239 15.9639 132.4417 -94.1073 31.8936 26.4818 159.9328 -74.0663 -44.4887 58.1271 176.7363 -85.3721 163.5521 30.4249 111.8452 0.7694 -132.3578 2.3102 -108.7655 118.1073 164.5164 65.3265 -66.0372 -57.9957 -157.1856 71.4506 51.0435 -48.1464 -179.5101 -53.0224 56.1634 -152.6209 166.1443 -84.6698 66.5459 49.2866 158.4725 -50.3118 -63.098 38.5626 42.4969 144.1575 -173.64 -71.9794 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 525 A 510 A 780 525 1468.0045937478 45 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= 510 RedAO= T EigKep= 8.18D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Berny optimization. local minimum Step number 36 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00021 0.00128 0.00200 0.00297 0.00302 0.00345 0.00378 0.00396 0.00433 0.00459 0.00511 0.00550 0.00636 0.00724 0.00735 0.00798 0.00877 0.00991 0.01041 0.01104 0.01305 0.01439 0.01603 0.01728 0.02078 0.02142 0.02280 0.02413 0.02468 0.02698 0.02813 0.02985 0.03044 0.03237 0.03502 0.03566 0.03681 0.03806 0.03903 0.03914 0.03989 0.04137 0.04190 0.04249 0.04346 0.04372 0.04539 0.04640 0.04720 0.04804 0.04865 0.04950 0.05097 0.05197 0.05336 0.05403 0.05516 0.05553 0.05604 0.05672 0.05713 0.05745 0.05862 0.05893 0.05999 0.06069 0.06120 0.06184 0.06208 0.06299 0.06406 0.06494 0.06550 0.06595 0.06710 0.06811 0.06942 0.07026 0.07129 0.07238 0.07259 0.07375 0.07434 0.07597 0.07697 0.07958 0.08216 0.08259 0.08559 0.08698 0.08868 0.09018 0.09662 0.10117 0.10882 0.11286 0.11868 0.12936 0.13779 0.38567 0.39806 0.40948 0.42611 0.44093 0.44412 0.45420 0.46254 0.46992 0.47441 0.48405 0.48490 0.48900 0.49049 0.49258 0.49629 0.49848 0.50024 0.50288 0.50638 0.51260 0.52674 0.53809 0.54902 0.54946 0.54951 0.54979 0.55012 0.55083 0.58767 -1.34362233e-06 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 3.28461 1.84163 1.85837 1.86847 3.26947 1.82385 1.82447 1.86486 3.45450 3.48236 1.82480 3.33479 1.84958 3.44763 1.82338 3.44945 3.44734 1.86852 1.85014 1.85074 3.31615 3.45700 1.85031 1.84788 3.25353 3.45313 3.50326 1.85054 1.85083 3.35593 3.44132 1.82308 1.87169 1.85147 1.85053 3.28159 3.46492 1.86739 1.86577 3.37245 3.34345 1.82320 1.87075 3.38331 1.85343 1.86225 3.41891 1.86144 1.82345 1.84932 1.85148 3.43595 1.83769 1.84540 1.79044 1.84960 2.02378 2.07865 1.73616 1.74994 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0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00003 -0.00000 0.00001 0.00003 -0.00000 0.00001 0.00001 0.00001 0.00005 0.00004 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00002 -0.00002 -0.00001 -0.00004 -0.00005 -0.00004 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00001 -0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00000 3.28462 1.84163 1.85837 1.86847 3.26947 1.82385 1.82447 1.86486 3.45451 3.48234 1.82480 3.33479 1.84958 3.44763 1.82338 3.44944 3.44735 1.86852 1.85014 1.85074 3.31615 3.45701 1.85031 1.84788 3.25353 3.45314 3.50325 1.85054 1.85083 3.35593 3.44132 1.82308 1.87169 1.85147 1.85053 3.28160 3.46492 1.86740 1.86577 3.37245 3.34346 1.82320 1.87075 3.38332 1.85343 1.86225 3.41891 1.86144 1.82345 1.84932 1.85148 3.43594 1.83768 1.84542 1.79045 1.84960 2.02378 2.07864 1.73616 1.74994 1.96017 1.84508 1.82307 1.73857 1.85510 2.05192 1.92058 2.09919 2.07623 1.43768 1.88794 1.83251 1.83711 1.82194 1.76463 1.72167 1.80390 1.82479 1.89419 2.91869 2.87848 1.81826 1.82369 1.69367 1.44151 2.11112 1.98407 2.09997 1.94825 1.85748 1.82334 1.88429 1.71694 2.95348 2.38882 2.04801 1.37356 1.83372 1.79177 1.73700 2.23996 1.73421 1.62259 1.86228 2.14717 1.77587 1.89984 1.77434 1.56839 1.86069 1.97758 2.30407 1.62885 1.78566 2.19862 1.79379 2.14040 1.85592 1.81173 1.76939 1.62090 3.07077 3.00737 3.11162 3.08462 3.09455 3.02365 3.05936 3.01539 3.06687 3.04022 3.11588 3.11619 3.02726 3.01105 3.16621 3.06374 2.97585 3.02364 3.15265 3.14425 3.23839 3.29597 3.18004 3.01601 3.04904 3.22648 3.22281 3.13812 3.07156 3.03044 3.08434 2.97313 3.04377 3.26154 2.97743 3.12200 3.29789 2.92635 0.09918 2.09253 -1.78849 0.20486 2.97980 1.16677 1.10233 -0.71071 -1.21156 -3.08289 2.95422 1.08290 0.97385 -0.89747 -2.19780 2.30139 -0.23328 -2.01728 1.58479 -0.19920 -2.75902 1.88018 1.52061 -0.12338 -0.28274 -1.92673 1.22432 -1.71413 2.90389 3.10248 0.16402 -1.50114 1.53984 -2.79925 -2.31667 -0.37257 -0.74177 1.20233 2.31192 0.55730 -1.62431 2.90425 0.43597 -1.31866 -2.45863 -0.71761 1.65009 -2.89208 -0.43577 1.30525 -0.39773 1.69746 -2.30816 1.38840 -2.79960 -0.52204 -1.96662 1.00319 2.79147 2.46621 -0.84717 0.94112 -0.44311 1.53820 0.20018 -1.73027 -0.16651 -1.73349 2.20963 1.73693 0.16995 -2.17011 0.85038 -0.96219 -3.07296 -2.72061 -0.62420 1.16351 0.39013 -1.71758 2.34084 -1.45045 2.72503 0.50026 -0.85034 -2.81083 0.84572 0.99845 -0.96205 2.69451 -1.57431 0.36464 2.27432 -1.65240 0.64291 0.41075 2.76721 -1.22066 -0.81323 0.99188 3.07214 -1.43444 2.89136 0.57117 1.87029 -0.08710 -2.40729 0.01864 -1.93875 2.02424 2.86674 1.21628 -1.06376 -1.04172 -2.69218 1.31096 0.82839 -0.82208 -3.10212 -0.92742 0.96094 -2.58902 2.87158 -1.52325 1.20998 0.81496 2.70332 -0.84664 -1.08883 0.67963 0.81198 2.58044 -2.87802 -1.10956 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000006 0.000046 0.000011 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.155314e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 2 2 3 4 4 4 4 6 6 6 9 10 10 10 12 14 14 14 16 17 17 17 18 19 20 20 20 22 23 23 26 26 26 28 29 29 29 31 32 32 32 35 35 35 38 38 41 41 41 13 43 45 10 12 12 5 8 27 42 7 8 9 29 11 15 21 13 15 16 30 23 18 19 25 38 32 21 22 37 23 24 25 27 28 34 38 30 31 39 35 33 34 36 36 37 44 39 40 42 44 45 1.7381 0.9745 0.9834 0.9888 1.7301 0.9651 0.9655 0.9868 1.828 1.8428 0.9656 1.7647 0.9788 1.8244 0.9649 1.8254 1.8243 0.9888 0.9791 0.9794 1.7548 1.8294 0.9791 0.9779 1.7217 1.8273 1.8538 0.9793 0.9794 1.7759 1.8211 0.9647 0.9905 0.9798 0.9793 1.7365 1.8336 0.9882 0.9873 1.7846 1.7693 0.9648 0.99 1.7904 0.9808 0.9855 1.8092 0.985 0.9649 0.9786 0.9798 1.8182 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 43 5 5 5 8 8 27 7 7 8 2 2 2 11 11 15 2 2 3 15 15 16 18 18 19 17 17 21 21 22 16 16 16 22 22 24 27 27 28 26 9 9 9 30 30 31 19 19 19 33 33 34 31 31 31 36 36 37 18 18 18 28 28 39 42 42 44 1 1 1 4 4 4 4 4 4 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 17 17 17 18 19 20 20 20 23 23 23 23 23 23 26 26 26 28 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 41 41 41 43 45 45 8 27 42 27 42 42 8 9 9 11 15 21 15 21 21 3 13 13 16 30 30 19 25 25 38 32 22 37 37 22 24 25 24 25 25 28 34 34 38 30 31 39 31 39 39 33 34 36 34 36 36 36 37 44 37 44 44 28 39 40 39 40 40 44 45 45 105.292 105.7336 102.5849 105.974 115.9538 119.0978 99.4748 100.2642 112.3089 105.7152 104.4545 99.6126 106.2894 117.5668 110.0406 120.2752 118.9587 82.3732 108.1708 104.9953 105.259 104.3892 101.1061 98.6448 103.356 104.5528 108.5295 167.229 164.9248 104.1785 104.4894 97.0401 82.5925 120.9581 113.6793 120.3188 111.6266 106.4261 104.4695 107.9618 98.3737 169.2222 136.8694 117.3427 78.6988 105.0645 102.6608 99.5221 128.3408 99.3632 92.9665 106.7007 123.0241 101.7497 108.8533 101.6629 89.8617 106.6096 113.3064 132.0138 93.3259 102.3109 125.9727 102.777 122.635 106.3363 103.8047 101.3791 92.8705 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 10 4 6 1 10 14 10 20 17 4 14 29 26 32 20 29 4 35 1 10 4 6 1 10 14 10 20 17 4 14 29 26 32 20 29 4 35 2 8 9 13 15 16 21 22 25 27 30 31 34 36 37 39 42 44 45 2 8 9 13 15 16 21 22 25 27 30 31 34 36 37 39 42 44 12 6 29 12 14 23 20 23 23 26 29 35 32 35 35 38 41 41 41 12 6 29 12 14 23 20 23 23 26 29 35 32 35 35 38 41 41 4 2 1 14 1 4 4 4 1 2 3 1 1 4 3 4 14 1 3 4 2 1 14 1 4 4 4 1 2 3 1 1 4 3 4 14 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 175.9423 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 172.3093 178.2823 176.7355 177.3044 173.2423 175.2885 172.7688 175.7181 174.1919 178.5266 178.5443 173.4493 172.5203 181.4103 175.539 170.5035 173.2423 180.6339 180.152 185.5462 188.8449 182.204 172.8045 174.6969 184.8637 184.6537 179.8012 175.9872 173.6311 176.7195 170.3476 174.3955 186.873 170.5946 178.8772 188.9548 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 43 43 45 45 13 13 43 43 5 5 27 27 42 42 5 5 8 8 42 42 5 5 8 8 27 27 7 7 7 8 8 8 11 11 15 15 21 21 2 2 11 11 21 21 2 2 11 11 15 15 15 15 15 30 30 30 15 15 15 16 16 16 19 25 18 25 18 18 18 19 19 19 17 17 17 17 17 17 21 21 21 37 37 37 21 21 21 22 22 22 27 34 27 27 27 28 28 28 26 26 26 9 9 9 30 30 30 39 39 39 9 9 9 30 30 30 31 31 31 19 19 19 33 33 33 34 34 34 31 31 36 36 37 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 26 26 26 26 26 26 26 26 28 28 28 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 35 35 35 35 35 12 12 12 12 41 41 41 41 6 6 6 6 6 6 26 26 26 26 26 26 41 41 41 41 41 41 29 29 29 29 29 29 12 12 12 12 12 12 14 14 14 14 14 14 20 20 20 20 20 20 23 23 23 23 23 23 29 29 29 29 29 29 18 18 19 19 23 23 23 23 23 23 38 38 38 32 32 32 23 23 23 23 23 23 35 35 35 35 35 35 28 28 32 32 32 32 32 32 38 38 38 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 35 35 35 35 35 35 35 35 35 41 41 41 41 41 2 3 2 3 42 44 42 44 7 9 7 9 7 9 28 34 28 34 28 34 44 45 44 45 44 45 30 31 39 30 31 39 3 13 3 13 3 13 16 30 16 30 16 30 22 37 22 37 22 37 22 24 25 22 24 25 9 31 39 9 31 39 38 38 32 32 16 22 24 16 22 24 28 39 40 33 34 36 16 24 25 16 24 25 31 36 44 31 36 44 38 38 19 33 36 19 33 36 18 39 40 36 37 44 36 37 44 36 37 44 18 28 40 18 28 40 18 28 40 31 37 44 31 37 44 31 37 44 42 45 42 45 42 5.6822 119.8924 -102.4731 11.7371 170.7301 66.8507 63.1586 -40.7208 -69.4177 -176.6366 169.2645 62.0456 55.798 -51.4209 -125.9244 131.8596 -13.366 -115.582 90.802 -11.414 -158.0801 107.7264 87.1238 -7.0697 -16.2004 -110.3939 70.1494 -98.213 166.381 177.7594 9.3969 -86.0091 88.2251 -160.386 -132.7353 -21.3465 -42.5007 68.8882 132.4628 31.9298 -93.0658 166.4013 24.9791 -75.5538 -140.8694 -41.1164 94.5434 -165.7035 -24.9677 74.7853 -22.788 97.2567 -132.2482 79.5494 -160.4058 -29.9108 -112.6803 57.4788 159.9391 141.3021 -48.5389 53.9215 -25.3894 88.1318 11.4669 -99.14 -9.5405 -99.3223 126.6026 99.5188 9.7371 -124.338 48.7246 -55.1281 -176.0676 -155.8772 -35.7614 66.6664 22.3527 -98.4102 134.1203 -83.1044 156.1327 28.6633 -48.7206 -161.0495 48.4561 57.207 -55.1219 154.3837 -90.202 20.8921 130.3087 -94.6754 36.8365 23.534 158.5499 -69.9382 -46.5947 56.8306 176.0208 -82.186 165.6634 32.7263 107.16 -4.9905 -137.9277 1.0686 -111.082 115.9809 164.252 69.6878 -60.9481 -59.6865 -154.2506 75.1135 47.4624 -47.1018 -177.7376 -53.1373 55.0586 -148.3398 164.5293 -87.2749 69.3267 46.6935 154.8893 -48.5091 -62.3855 38.9402 46.5235 147.8492 -164.8991 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0505556401 PCM SMD-Coulomb. 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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/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1293,-2.9296,.4314;-3.9401,-.8269,-.0673;-3.6921,-2.6111,-1.3793;2.9528,-2.3869,-.3689;3.6384,-3.0654,-.41;1.7546,-2.2887,2.0969;1.2357,-3.0978,2.1898;2.5842,-2.4284,.5456;1.0964,-1.6012,1.8689;-4.0178,.138,.1341;-4.9622,.327,.193;-3.6824,-2.5009,-.4205;-2.749,-2.6792,-.1475;-2.1566,1.2301,1.9165;-2.8604,.8415,1.3578;-1.8772,2.034,1.4319;1.4153,3.3491,.1095;1.6944,2.7092,.7961;1.647,2.8984,-.7268;-2.3638,1.6191,-1.5706;-2.9947,1.1034,-1.0274;-2.0226,2.3026,-.9578;-1.2865,3.3652,.3249;-1.589,4.2744,.4367;-.3002,3.4062,.2432;3.7608,.2966,-.3135;3.5391,-.6555,-.3788;3.2934,.6021,.491;-.0283,-.3341,1.192;-.7972,.1951,1.5163;-.0042,-.1807,.2169;2.1492,1.6641,-2.0155;2.5421,1.8288,-2.8812;2.8148,1.1489,-1.4944;-.0697,.0912,-1.5301;.6688,.6836,-1.7866;-.8975,.6184,-1.6188;2.1589,1.242,1.7814;1.3678,.6635,1.6824;2.3828,1.2374,2.72;.5325,-2.6081,-1.7844;1.4116,-2.6092,-1.3544;-.8757,-2.0902,.8567;.2867,-1.6601,-1.8116;-.5591,-2.9446,-.3698; 0.3134816 0.2638657 0.1939410 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= 525 525 525 525 525 MxSgAt= 45 MxSgA2= 45. 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= 510 RedAO= T EigKep= 8.05D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 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= 525 525 525 525 525 MxSgAt= 45 MxSgA2= 45. 1 3.23595396e-01 5.02212744e-01 2.42872686e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 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 0.001440854 0.002153801 -0.000553393 0.000181514 0.000603755 0.000021342 0.000273466 0.000224068 0.003236822 -0.001718333 -0.000110672 0.001757978 0.003210912 -0.000717225 0.000536953 0.000670376 -0.002076424 -0.001111157 0.001450209 0.003557792 -0.000384235 -0.000340939 0.000186170 -0.001198270 -0.004385725 0.000136735 0.001139378 -0.000015081 -0.002104012 -0.000865861 -0.002416062 0.001945005 -0.000052124 -0.000203833 0.001942724 -0.000562933 0.001205269 -0.000401271 -0.000748361 -0.000658523 0.000898731 -0.002970295 -0.000185757 0.002240331 0.001733399 -0.001198910 -0.002373085 0.001383994 -0.002036125 -0.001609570 -0.000164693 0.002055027 0.000306215 -0.001937912 0.002229936 -0.000040655 0.002656455 -0.000526416 0.000124388 0.003128053 -0.000158464 0.002358282 -0.001336137 -0.000918006 -0.002051716 -0.002162264 0.000333848 0.002491718 0.000251969 -0.002779851 -0.000670343 -0.000246464 -0.000028601 -0.000880322 -0.000071126 0.000663340 -0.002261037 0.000329260 0.002178484 0.001901741 0.000358615 -0.002229425 0.000453364 -0.002361377 0.002372956 0.001204455 -0.000908002 0.001491917 -0.000451521 0.000338766 0.000300144 0.000370363 0.000412702 -0.002112630 0.000171654 -0.000494925 0.000162458 -0.001145704 0.002288436 0.000553744 -0.000492741 -0.000003521 0.001293937 0.001816398 0.000570500 -0.000364213 -0.001384595 0.000501171 0.000325724 -0.000394488 -0.000000889 0.000321053 -0.002584433 0.001478443 0.000261443 0.002609400 0.000132791 0.000214617 -0.000515661 -0.002430489 0.001737857 0.002363614 0.001854417 0.001794669 -0.002426429 -0.001157119 -0.002003832 -0.003656036 -0.003125238 -0.003035571 -0.001348808 -0.000009893 0.000592540 -0.000363958 0.000745232 0.004385725 0.001575659 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1147.22980311972 -1147.22980441173 -0.000001292012 -1147.22980440800 0.000000003735 -1147.22980442883 -0.000000020828 -1147.22980442922 -0.000000000397 -1147.22980442922 -0.000000000000 -1147.22980443 6 1.143314119687e+03 -5.625377648524e+03 1.877849398519e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098928284 LenY= 15098652134 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) PT47941.200S Thu Jul 18 14:07:43 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 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 -0.746742 0.460742 0.302022 -0.777690 0.344127 -0.694328 0.316489 0.445339 0.372166 -0.815007 0.339770 -0.731028 0.432098 -0.754243 0.387876 0.375422 -0.698816 0.362955 0.342093 -0.750517 0.390087 0.373907 -0.790343 0.346886 0.429485 -0.733692 0.386128 0.362776 -0.864935 0.453040 0.420786 -0.770490 0.350613 0.399364 -0.880247 0.439404 0.437473 -0.755104 0.412608 0.342497 -0.750628 0.376068 0.339219 0.369048 0.403318 -0.00000 -19.13033 -19.12971 -19.12787 -19.12765 -19.12732 -19.12662 -19.12257 -19.12100 -19.11636 -19.11625 -19.11574 -19.11426 -19.11360 -19.11189 -19.11110 -1.03035 -1.02392 -1.02275 -1.01899 -1.01749 -1.01510 -1.01192 -1.01053 -1.00522 -1.00102 -0.99933 -0.99465 -0.99317 -0.99202 -0.98696 -0.54520 -0.54327 -0.53993 -0.53838 -0.53644 -0.53382 -0.53034 -0.52946 -0.52907 -0.52769 -0.52350 -0.52208 -0.52113 -0.51910 -0.51704 -0.44768 -0.43814 -0.43444 -0.43158 -0.41996 -0.40907 -0.40527 -0.39960 -0.39637 -0.39372 -0.39002 -0.38420 -0.37859 -0.37254 -0.36139 -0.33024 -0.32956 -0.32908 -0.32806 -0.32604 -0.32551 -0.32417 -0.32311 -0.32125 -0.31809 -0.31708 -0.31596 -0.31559 -0.31268 -0.31115 -0.00157 0.02504 0.03005 0.04243 0.05566 0.06232 0.06859 0.07670 0.07835 0.09579 0.10017 0.10162 0.10914 0.11325 0.11969 0.12324 0.12753 0.13027 0.13303 0.13944 0.14821 0.15012 0.15360 0.15979 0.16201 0.16844 0.17127 0.17495 0.17865 0.18215 0.18829 0.18921 0.19462 0.19973 0.20343 0.20584 0.20630 0.21396 0.21721 0.22115 0.22567 0.22819 0.23240 0.23677 0.23947 0.24541 0.24995 0.25359 0.25525 0.25900 0.26348 0.26571 0.26718 0.27059 0.27628 0.27784 0.27958 0.28109 0.28643 0.28868 0.29139 0.29283 0.29500 0.29651 0.29852 0.30291 0.30325 0.31290 0.31766 0.32492 0.33171 0.34821 0.35964 0.36236 0.38278 0.38366 0.39227 0.41498 0.42267 0.43978 0.44643 0.45713 0.46094 0.47323 0.47724 0.49499 0.50183 0.50659 0.51867 0.52702 0.53107 0.54114 0.54343 0.54645 0.55542 0.55944 0.56493 0.56983 0.57837 0.58315 0.59660 0.59935 0.60364 0.61423 0.61603 0.62396 0.63207 0.64108 0.64386 0.65334 0.66122 0.66596 0.67426 0.67995 0.68780 0.69132 0.69727 0.73238 0.73746 0.77246 0.93424 0.94834 0.95834 0.96673 0.97007 0.97123 0.98554 0.98875 0.99879 1.00589 1.01396 1.01645 1.02597 1.03358 1.03929 1.04734 1.04881 1.05532 1.06079 1.06175 1.06714 1.07081 1.07456 1.07514 1.08025 1.08420 1.08983 1.09317 1.10078 1.10695 1.10901 1.11504 1.12195 1.12455 1.13001 1.13457 1.14147 1.14752 1.14855 1.16103 1.17175 1.17699 1.19327 1.20697 1.23011 1.24624 1.25349 1.26296 1.26860 1.28051 1.29370 1.29903 1.30103 1.30933 1.31704 1.32080 1.32844 1.33216 1.33491 1.34213 1.34835 1.35551 1.36416 1.36949 1.37029 1.38250 1.38872 1.39884 1.40719 1.41942 1.42143 1.42990 1.44099 1.44837 1.45054 1.45480 1.46535 1.48453 1.48596 1.49848 1.50683 1.51987 1.52765 1.54171 1.55441 1.55964 1.56755 1.57844 1.58567 1.59595 1.60779 1.60962 1.62401 1.63313 1.64237 1.64256 1.65306 1.67509 1.67787 1.68831 1.69137 1.69421 1.70602 1.71809 1.72481 1.73140 1.74567 1.74776 1.76162 1.76340 1.77593 1.78301 1.79456 1.80995 1.82788 1.83094 1.84193 1.84499 1.87101 1.89565 2.02479 2.03013 2.04489 2.05640 2.06228 2.06505 2.06875 2.17417 2.19785 2.20491 2.24798 2.25576 2.28963 2.30762 2.31438 2.33537 2.34637 2.34852 2.36011 2.36745 2.37193 2.37452 2.40204 2.41279 2.42384 2.44115 2.44933 2.45906 2.49488 2.52172 2.55536 2.55723 2.57197 2.58556 2.59357 2.60447 2.64862 2.68014 2.69135 2.69422 2.71383 2.72100 2.72386 2.72978 2.74015 2.75174 2.76334 2.77344 2.78015 2.78384 2.79762 2.80236 2.82127 2.83088 2.83860 2.86232 2.87700 2.89680 2.93951 2.96583 3.06290 3.07195 3.08005 3.08114 3.08491 3.08952 3.09102 3.09798 3.10016 3.10889 3.10932 3.11531 3.11688 3.12587 3.13338 3.14070 3.14597 3.14715 3.15346 3.15601 3.15824 3.16354 3.16856 3.17454 3.17833 3.18401 3.18858 3.19280 3.19687 3.21158 3.30191 3.30637 3.30928 3.31163 3.31882 3.31899 3.32911 3.33280 3.33865 3.35356 3.35889 3.37234 3.38413 3.39418 3.39496 3.68037 3.68982 3.69819 3.70656 3.71901 3.73013 3.73465 3.73786 3.74402 3.74553 3.75780 3.75994 3.76681 3.78603 3.84077 3.91151 3.91514 3.92019 3.92324 3.92806 3.93032 3.93468 3.94218 3.95203 3.95446 3.96653 3.96895 3.97721 3.98568 4.01288 5.00383 5.01394 5.01735 5.01960 5.02769 5.03441 5.04018 5.04740 5.04959 5.05712 5.06435 5.07140 5.08703 5.13038 5.22608 5.38726 5.39791 5.40700 5.42308 5.43410 5.44451 5.44856 5.45351 5.45924 5.46731 5.48724 5.50856 5.52225 5.55299 5.58180 5.65108 5.66573 5.67238 5.67490 5.67708 5.67805 5.67960 5.70100 5.71571 5.73462 5.75393 5.76173 5.77905 5.79762 5.80278 49.88137 49.89829 49.90317 49.90586 49.92118 49.92255 49.92650 49.92810 49.93659 49.94527 49.95567 49.96098 49.96587 49.97518 50.00136 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 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 -0.751301 0.444889 0.311910 -0.760714 0.345798 -0.693408 0.314699 0.428693 0.368137 -0.796263 0.342623 -0.749619 0.439344 -0.769373 0.391234 0.379788 -0.709196 0.362573 0.354256 -0.759017 0.390062 0.377683 -0.781001 0.352225 0.416052 -0.737797 0.380799 0.367612 -0.824446 0.454443 0.411056 -0.763996 0.357543 0.386962 -0.878615 0.438460 0.435585 -0.736924 0.387262 0.346015 -0.770346 0.381740 0.348411 0.384132 0.382031 -0.00000 2.82986599e-01 5.21661137e-01 3.35166028e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7193 1.3259 0.8519 1.7324 -96.3588 -106.2845 -106.6718 -18.7181 2.3583 -1.4418 6.7463 -3.1795 -3.5668 -18.7181 2.3583 -1.4418 -99.3575 34.8907 -4.1089 27.3022 -16.3500 -30.1446 53.0338 20.6914 16.3230 -27.9435 -3105.4098 -2636.7307 -1125.7337 -329.4617 11.3609 -483.3766 -28.4682 -6.1058 -54.7157 -968.4498 -715.5644 -658.9597 103.6584 3.9711 181.3886 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1147.2298044 5.566E-9 1.504E-5 13.4760962,-11.2474864,-2.2286098,-6.917169,-3.4990896,0.3862656 C01 [X(H30O15)] -0.2630167 -0.510764 -0.3667293 0.000000358 0.000017103 0.000043671 0.000004187 0.000005217 -0.000019376 0.000023864 -0.000006444 0.000006251 -0.000010354 -0.000021342 -0.000006307 -0.000000212 0.000007302 0.000007016 0.000004000 -0.000005897 0.000004947 0.000002085 -0.000003097 0.000002828 0.000004504 0.000007420 0.000002948 -0.000012799 0.000007835 0.000003833 0.000010590 -0.000006463 0.000029195 0.000003672 0.000007445 -0.000008507 -0.000009192 -0.000008802 -0.000006834 -0.000008056 0.000017369 -0.000011920 0.000000426 0.000002709 -0.000014448 0.000010078 0.000023295 0.000013518 0.000024089 0.000001675 0.000006421 -0.000009361 0.000023446 -0.000006187 -0.000032582 0.000004455 0.000004260 0.000012040 -0.000037125 -0.000006664 0.000015334 0.000013931 0.000007976 -0.000007215 -0.000006060 0.000005465 0.000020373 -0.000007160 -0.000013074 -0.000046003 0.000015869 0.000005329 0.000005458 -0.000010354 -0.000008465 0.000011398 0.000014582 0.000006471 0.000018316 0.000021324 -0.000007292 -0.000015689 -0.000015390 0.000001487 -0.000020038 -0.000014484 -0.000008946 0.000024601 -0.000003929 -0.000001758 -0.000028138 0.000004307 0.000007287 -0.000020169 0.000002698 -0.000004469 -0.000008842 0.000005291 -0.000011139 -0.000005377 -0.000003352 -0.000001495 -0.000018820 -0.000004423 0.000012723 0.000036924 -0.000020735 0.000013701 -0.000003966 0.000019783 -0.000008133 -0.000030591 0.000013568 -0.000013402 0.000035559 0.000002418 0.000000926 0.000008870 -0.000008050 -0.000003631 -0.000025258 0.000001576 -0.000004873 0.000002802 0.000003946 0.000016782 0.000011567 -0.000012390 -0.000026409 -0.000008352 -0.000013608 0.000000343 -0.000003497 -0.000002901 0.000012665 0.000033414 -0.000032557 -0.000022715 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/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6149,2.7022,-.2881;-1.7254,3.599,.4923;-.0806,4.3717,1.7822;3.7002,-.92,.0707;4.6562,-1.0524,.0433;2.7513,.1837,-2.2545;3.0745,1.0931,-2.2865;3.456,-.5232,-.7993;1.8207,.2653,-1.9625;-2.5506,3.0918,.294;-3.2754,3.7275,.3344;-.2192,4.3817,.8271;.4708,3.7774,.4577;-2.398,1.1165,-1.6831;-2.4819,1.8588,-1.0503;-2.8387,.3647,-1.2361;-1.8133,-3.1499,-.2794;-1.1771,-2.9207,-.9875;-1.2657,-3.1327,.5305;-2.6254,.7358,1.8037;-2.6296,1.5951,1.3339;-2.9982,.1052,1.1537;-3.473,-1.0082,-.2069;-4.3846,-1.3121,-.2919;-2.9042,-1.8188,-.2306;2.0544,-3.1835,-.0877;2.6804,-2.4358,.007;1.4815,-2.9292,-.8401;.1744,.3232,-1.1783;-.7301,.6372,-1.4227;.125,.1249,-.2124;.0948,-2.8927,1.7667;.253,-3.3794,2.5847;.8756,-3.059,1.1813;-.0269,-.1428,1.5299;-.0355,-1.1083,1.7027;-.941,.1824,1.7025;.2105,-2.3088,-2.007;.1974,-1.3416,-1.8207;.294,-2.3998,-2.9639;2.4961,.9997,1.7365;3.0032,.3445,1.2157;1.0764,2.0296,-.7435;1.5962,.6152,1.7834;2.0192,2.1907,.448; Gaussian 16 GINC-CABRERA LAMSABHI Optimization 15-agua/ CONF15 water EM64L-G16RevC.01 129 C1[X(H30O15)] 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 0 239.99100000000004 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/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6149,2.7022,-.2881;-1.7254,3.599,.4923;-.0806,4.3717,1.7822;3.7002,-.92,.0707;4.6562,-1.0524,.0433;2.7513,.1837,-2.2545;3.0745,1.0931,-2.2865;3.456,-.5232,-.7993;1.8207,.2653,-1.9625;-2.5506,3.0918,.294;-3.2754,3.7275,.3344;-.2192,4.3817,.8271;.4708,3.7774,.4577;-2.398,1.1165,-1.6831;-2.4819,1.8588,-1.0503;-2.8387,.3647,-1.2361;-1.8133,-3.1499,-.2794;-1.1771,-2.9207,-.9875;-1.2657,-3.1327,.5305;-2.6254,.7358,1.8037;-2.6296,1.5951,1.3339;-2.9982,.1052,1.1537;-3.473,-1.0082,-.2069;-4.3846,-1.3121,-.2919;-2.9042,-1.8188,-.2306;2.0544,-3.1835,-.0877;2.6804,-2.4358,.007;1.4815,-2.9292,-.8401;.1744,.3232,-1.1783;-.7301,.6372,-1.4227;.125,.1249,-.2124;.0948,-2.8927,1.7667;.253,-3.3794,2.5847;.8756,-3.059,1.1813;-.0269,-.1428,1.5299;-.0355,-1.1083,1.7027;-.941,.1824,1.7025;.2105,-2.3088,-2.007;.1974,-1.3416,-1.8207;.294,-2.3998,-2.9639;2.4961,.9997,1.7365;3.0032,.3445,1.2157;1.0764,2.0296,-.7435;1.5962,.6152,1.7834;2.0192,2.1907,.448; Optimization 15-agua/ CONF15 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 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 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 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF15/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 2 2 3 4 4 4 4 6 6 6 9 10 10 10 12 14 14 14 16 17 17 17 18 19 20 20 20 22 23 23 26 26 26 28 29 29 29 31 32 32 32 35 35 35 38 38 41 41 41 13 43 45 10 12 12 5 8 27 42 7 8 9 29 11 15 21 13 15 16 30 23 18 19 25 38 32 21 22 37 23 24 25 27 28 34 38 30 31 39 35 33 34 36 36 37 44 39 40 42 44 45 1.7381 0.9745 0.9834 0.9888 1.7301 0.9651 0.9655 0.9868 1.828 1.8428 0.9656 1.7647 0.9788 1.8244 0.9649 1.8254 1.8243 0.9888 0.9791 0.9794 1.7548 1.8294 0.9791 0.9779 1.7217 1.8273 1.8538 0.9793 0.9794 1.7759 1.8211 0.9647 0.9905 0.9798 0.9793 1.7365 1.8336 0.9882 0.9873 1.7846 1.7693 0.9648 0.99 1.7904 0.9808 0.9855 1.8092 0.985 0.9649 0.9786 0.9798 1.8182 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 13 43 5 5 5 8 8 27 7 7 8 2 2 2 11 11 15 2 2 3 15 15 16 18 18 19 17 17 21 21 22 16 16 16 22 22 24 27 27 28 26 9 9 9 30 30 31 19 19 19 33 33 34 31 31 31 36 36 37 18 18 18 28 28 39 42 42 44 1 1 1 4 4 4 4 4 4 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 17 17 17 18 19 20 20 20 23 23 23 23 23 23 26 26 26 28 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 41 41 41 43 45 45 8 27 42 27 42 42 8 9 9 11 15 21 15 21 21 3 13 13 16 30 30 19 25 25 38 32 22 37 37 22 24 25 24 25 25 28 34 34 38 30 31 39 31 39 39 33 34 36 34 36 36 36 37 44 37 44 44 28 39 40 39 40 40 44 45 45 105.292 105.7336 102.5849 105.974 115.9538 119.0978 99.4748 100.2642 112.3089 105.7152 104.4545 99.6126 106.2894 117.5668 110.0406 120.2752 118.9587 82.3732 108.1708 104.9953 105.259 104.3892 101.1061 98.6448 103.356 104.5528 108.5295 167.229 164.9248 104.1785 104.4894 97.0401 82.5925 120.9581 113.6793 120.3188 111.6266 106.4261 104.4695 107.9618 98.3737 169.2222 136.8694 117.3427 78.6988 105.0645 102.6608 99.5221 128.3408 99.3632 92.9665 106.7007 123.0241 101.7497 108.8533 101.6629 89.8617 106.6096 113.3064 132.0138 93.3259 102.3109 125.9727 102.777 122.635 106.3363 103.8047 101.3791 92.8705 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 10 4 6 1 10 14 10 20 17 4 14 29 26 32 20 29 4 35 1 10 4 6 1 10 14 10 20 17 4 14 29 26 32 20 29 4 35 1 2 8 9 13 15 16 21 22 25 27 30 31 34 36 37 39 42 44 45 2 8 9 13 15 16 21 22 25 27 30 31 34 36 37 39 42 44 45 12 6 29 12 14 23 20 23 23 26 29 35 32 35 35 38 41 41 41 12 6 29 12 14 23 20 23 23 26 29 35 32 35 35 38 41 41 41 4 2 1 14 1 4 4 4 1 2 3 1 1 4 3 4 14 1 3 4 2 1 14 1 4 4 4 1 2 3 1 1 4 3 4 14 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 -2 175.9423 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 172.3093 178.2823 176.7355 177.3044 173.2423 175.2885 172.7688 175.7181 174.1919 178.5266 178.5443 173.4493 172.5203 181.4103 175.539 170.5035 173.2423 180.6339 180.152 185.5462 188.8449 182.204 172.8045 174.6969 184.8637 184.6537 179.8012 175.9872 173.6311 176.7195 170.3476 174.3955 186.873 170.5946 178.8772 188.9548 167.6671 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 43 43 45 45 13 13 43 43 5 5 27 27 42 42 5 5 8 8 42 42 5 5 8 8 27 27 7 7 7 8 8 8 11 11 15 15 21 21 2 2 11 11 21 21 2 2 11 11 15 15 15 15 15 30 30 30 15 15 15 16 16 16 19 25 18 25 18 18 18 19 19 19 17 17 17 17 17 17 21 21 21 37 37 37 21 21 21 22 22 22 27 34 27 27 27 28 28 28 26 26 26 9 9 9 30 30 30 39 39 39 9 9 9 30 30 30 31 31 31 19 19 19 33 33 33 34 34 34 31 31 36 36 37 37 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 26 26 26 26 26 26 26 26 28 28 28 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 35 35 35 35 35 35 12 12 12 12 41 41 41 41 6 6 6 6 6 6 26 26 26 26 26 26 41 41 41 41 41 41 29 29 29 29 29 29 12 12 12 12 12 12 14 14 14 14 14 14 20 20 20 20 20 20 23 23 23 23 23 23 29 29 29 29 29 29 18 18 19 19 23 23 23 23 23 23 38 38 38 32 32 32 23 23 23 23 23 23 35 35 35 35 35 35 28 28 32 32 32 32 32 32 38 38 38 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 35 35 35 35 35 35 35 35 35 41 41 41 41 41 41 2 3 2 3 42 44 42 44 7 9 7 9 7 9 28 34 28 34 28 34 44 45 44 45 44 45 30 31 39 30 31 39 3 13 3 13 3 13 16 30 16 30 16 30 22 37 22 37 22 37 22 24 25 22 24 25 9 31 39 9 31 39 38 38 32 32 16 22 24 16 22 24 28 39 40 33 34 36 16 24 25 16 24 25 31 36 44 31 36 44 38 38 19 33 36 19 33 36 18 39 40 36 37 44 36 37 44 36 37 44 18 28 40 18 28 40 18 28 40 31 37 44 31 37 44 31 37 44 42 45 42 45 42 45 5.6822 119.8924 -102.4731 11.7371 170.7301 66.8507 63.1586 -40.7208 -69.4177 -176.6366 169.2645 62.0456 55.798 -51.4209 -125.9244 131.8596 -13.366 -115.582 90.802 -11.414 -158.0801 107.7264 87.1238 -7.0697 -16.2004 -110.3939 70.1494 -98.213 166.381 177.7594 9.3969 -86.0091 88.2251 -160.386 -132.7353 -21.3465 -42.5007 68.8882 132.4628 31.9298 -93.0658 166.4013 24.9791 -75.5538 -140.8694 -41.1164 94.5434 -165.7035 -24.9677 74.7853 -22.788 97.2567 -132.2482 79.5494 -160.4058 -29.9108 -112.6803 57.4788 159.9391 141.3021 -48.5389 53.9215 -25.3894 88.1318 11.4669 -99.14 -9.5405 -99.3223 126.6026 99.5188 9.7371 -124.338 48.7246 -55.1281 -176.0676 -155.8772 -35.7614 66.6664 22.3527 -98.4102 134.1203 -83.1044 156.1327 28.6633 -48.7206 -161.0495 48.4561 57.207 -55.1219 154.3837 -90.202 20.8921 130.3087 -94.6754 36.8365 23.534 158.5499 -69.9382 -46.5947 56.8306 176.0208 -82.186 165.6634 32.7263 107.16 -4.9905 -137.9277 1.0686 -111.082 115.9809 164.252 69.6878 -60.9481 -59.6865 -154.2506 75.1135 47.4624 -47.1018 -177.7376 -53.1373 55.0586 -148.3398 164.5293 -87.2749 69.3267 46.6935 154.8893 -48.5091 -62.3855 38.9402 46.5235 147.8492 -164.8991 -63.5734 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00010 0.00013 0.00020 0.00026 0.00076 0.00080 0.00095 0.00102 0.00110 0.00132 0.00138 0.00146 0.00156 0.00163 0.00183 0.00203 0.00269 0.00289 0.00299 0.00319 0.00333 0.00351 0.00384 0.00385 0.00430 0.00438 0.00489 0.00515 0.00528 0.00556 0.00569 0.00600 0.00614 0.00629 0.00657 0.00710 0.00733 0.00750 0.00783 0.00818 0.00846 0.00867 0.00884 0.00910 0.00937 0.00948 0.00963 0.00979 0.01014 0.01028 0.01042 0.01073 0.01098 0.01117 0.01138 0.01184 0.01204 0.01226 0.01242 0.01283 0.01294 0.01307 0.01341 0.01370 0.01393 0.01426 0.01464 0.01496 0.01542 0.01568 0.01594 0.01621 0.01671 0.01733 0.01737 0.01774 0.01832 0.01885 0.01928 0.01993 0.02077 0.02552 0.03429 0.03708 0.03766 0.04140 0.04171 0.04348 0.04416 0.04521 0.04620 0.04819 0.04874 0.05246 0.05405 0.05541 0.05675 0.08159 0.08488 0.32053 0.34157 0.35350 0.36834 0.38601 0.39292 0.40312 0.41342 0.42024 0.42419 0.43262 0.43929 0.44126 0.44400 0.44581 0.45082 0.45435 0.45482 0.45675 0.46238 0.46992 0.47212 0.47672 0.52483 0.52594 0.52660 0.52784 0.52786 0.52787 0.52798 Angle between quadratic step and forces= 77.72 degrees. 1 2 3 0.01254846 0.00020441 0.00000003 0.00014480 0.00002816 0.00002816 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 3.28461 1.84163 1.85837 1.86847 3.26947 1.82385 1.82447 1.86486 3.45450 3.48236 1.82480 3.33479 1.84958 3.44763 1.82338 3.44945 3.44734 1.86852 1.85014 1.85074 3.31615 3.45700 1.85031 1.84788 3.25353 3.45313 3.50326 1.85054 1.85083 3.35593 3.44132 1.82308 1.87169 1.85147 1.85053 3.28159 3.46492 1.86739 1.86577 3.37245 3.34345 1.82320 1.87075 3.38331 1.85343 1.86225 3.41891 1.86144 1.82345 1.84932 1.85148 3.43595 1.83769 1.84540 1.79044 1.84960 2.02378 2.07865 1.73616 1.74994 1.96016 1.84508 1.82308 1.73857 1.85510 2.05193 1.92057 2.09920 2.07622 1.43768 1.88794 1.83251 1.83712 1.82193 1.76464 1.72168 1.80390 1.82479 1.89420 2.91870 2.87848 1.81826 1.82368 1.69367 1.44151 2.11112 1.98408 2.09996 1.94825 1.85749 1.82334 1.88429 1.71694 2.95348 2.38882 2.04802 1.37355 1.83372 1.79177 1.73699 2.23997 1.73421 1.62257 1.86228 2.14717 1.77587 1.89985 1.77435 1.56838 1.86069 1.97757 2.30408 1.62884 1.78566 2.19864 1.79380 2.14038 1.85592 1.81173 1.76940 1.62090 3.07077 3.00736 3.11161 3.08462 3.09455 3.02365 3.05936 3.01539 3.06686 3.04022 3.11588 3.11619 3.02726 3.01105 3.16621 3.06373 2.97585 3.02365 3.15266 3.14425 3.23839 3.29597 3.18006 3.01601 3.04904 3.22648 3.22282 3.13812 3.07156 3.03043 3.08434 2.97313 3.04378 3.26155 2.97744 3.12200 3.29788 2.92634 0.09917 2.09252 -1.78849 0.20485 2.97980 1.16677 1.10233 -0.71071 -1.21157 -3.08289 2.95422 1.08290 0.97386 -0.89746 -2.19780 2.30138 -0.23328 -2.01729 1.58479 -0.19921 -2.75902 1.88018 1.52060 -0.12339 -0.28275 -1.92674 1.22434 -1.71414 2.90390 3.10249 0.16401 -1.50114 1.53982 -2.79926 -2.31667 -0.37257 -0.74178 1.20233 2.31191 0.55728 -1.62431 2.90425 0.43597 -1.31866 -2.45864 -0.71762 1.65009 -2.89207 -0.43577 1.30525 -0.39773 1.69745 -2.30817 1.38840 -2.79961 -0.52204 -1.96664 1.00319 2.79146 2.46619 -0.84716 0.94111 -0.44313 1.53819 0.20013 -1.73032 -0.16651 -1.73350 2.20963 1.73693 0.16994 -2.17011 0.85040 -0.96217 -3.07296 -2.72057 -0.62415 1.16355 0.39013 -1.71758 2.34084 -1.45045 2.72503 0.50027 -0.85034 -2.81084 0.84572 0.99845 -0.96206 2.69450 -1.57432 0.36464 2.27432 -1.65240 0.64292 0.41075 2.76722 -1.22065 -0.81323 0.99188 3.07214 -1.43442 2.89137 0.57118 1.87030 -0.08710 -2.40729 0.01865 -1.93875 2.02425 2.86674 1.21628 -1.06374 -1.04173 -2.69218 1.31098 0.82838 -0.82208 -3.10211 -0.92742 0.96095 -2.58902 2.87158 -1.52323 1.20998 0.81496 2.70333 -0.84664 -1.08883 0.67963 0.81199 2.58046 -2.87803 -1.10957 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00002 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 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Displacement| 0.000045 0.000006 0.126625 0.012543 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.573561e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 510 A 510 780 525 75 75 1457.0191995054 45 45 45 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) -0.0496717714 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.545512 0.000000 3.154022 2.228520 0.000000 4.194972 7.073641 6.724973 0.000000 4.843210 7.909606 7.408196 0.965470 0.000000 3.391346 6.264984 6.469454 2.743205 3.230557 0.000000 2.951842 6.086072 6.103935 3.162302 3.540147 0.965645 0.000000 3.748886 6.745896 6.567387 0.986842 1.558973 1.764693 2.229287 0.000000 2.963861 5.451074 5.873646 3.011838 3.714743 0.978755 1.536965 2.156140 0.000000 4.223991 0.988753 3.155002 7.430836 8.317173 6.562185 6.503527 7.095243 5.673547 0.000000 5.035199 1.563282 3.566187 8.386153 9.265086 7.455317 7.357322 8.041424 6.575135 0.964894 0.000000 2.725438 1.730128 0.965139 6.636358 7.342523 5.995263 5.599796 6.341075 5.374699 2.717302 3.164015 0.000000 1.738141 2.203698 1.552898 5.713509 6.404381 5.046929 4.638472 5.383869 4.473732 3.102571 3.748530 0.988779 0.000000 4.534749 3.368619 5.289135 6.664193 7.579325 5.264226 5.505749 6.143210 4.312794 2.798907 3.414300 4.659393 4.460224 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7.786296 8.070666 2.803096 3.365682 4.064349 4.915746 3.089993 3.932395 7.793066 8.737701 7.952247 7.159586 6.392159 6.850581 6.152393 3.872647 3.364714 3.377605 6.390574 6.840762 6.155135 5.941230 6.708624 5.145023 0.000000 5.255612 7.487667 7.557481 1.828044 2.412198 3.461363 4.227065 2.215745 3.451597 7.615765 8.576965 7.453689 6.609749 6.423791 6.797858 6.312584 4.559096 4.012987 4.041238 6.437270 6.797373 6.325950 6.320392 7.160072 5.623617 0.979755 0.000000 5.660042 7.394435 7.913262 3.128796 3.792275 3.647404 4.561689 3.112787 3.402940 7.334650 8.265574 7.689037 6.905417 5.668280 6.219219 5.447155 3.349451 2.662664 3.076875 6.106458 6.488203 5.766321 5.351443 6.109605 4.564995 0.979259 1.548653 0.000000 2.920117 4.138970 5.021912 3.941661 4.844652 2.796059 3.198632 3.410078 1.824410 4.154346 5.077266 4.543974 3.833502 2.738905 3.070944 3.014004 4.101385 3.519342 4.115524 4.111139 3.973844 3.943482 4.002487 4.923920 3.868380 4.125653 3.911098 3.521557 0.000000 3.324263 3.664702 4.963815 4.927756 5.832318 3.608037 3.928019 4.388457 2.633705 3.505168 4.372149 4.398159 3.852140 1.754833 2.167918 2.134303 4.101453 3.612123 4.279466 3.743133 3.481995 3.473395 3.421790 4.293442 3.489897 4.912597 4.808165 4.236758 0.988183 0.000000 2.977957 3.998760 4.696348 3.735520 4.688602 3.327360 3.733500 3.443815 2.440897 4.027143 4.984009 4.395355 3.729528 3.084136 3.241096 3.144724 3.805983 3.401713 3.619101 3.464431 3.484275 3.408908 3.772177 4.733711 3.599216 3.831951 3.624239 3.400275 0.987323 1.567951 0.000000 6.151162 6.861505 7.266522 4.446077 5.211849 5.717702 6.418269 4.847340 5.182563 6.706846 7.565530 7.341543 6.807752 5.847157 6.095288 5.313540 2.809581 3.033848 1.853845 4.535108 5.267815 4.350857 4.491699 5.177043 3.759906 2.713627 3.160851 2.952924 4.361415 4.828353 3.608853 0.000000 6.862479 7.549164 7.799582 4.924682 5.591225 6.508077 7.189731 5.465172 6.034725 7.415063 8.247452 7.971534 7.469307 6.741963 6.937669 6.178599 3.539087 3.875015 2.566442 5.082281 5.883732 4.975928 5.224694 5.835718 4.508771 3.228829 3.664344 3.666166 5.279699 5.758272 4.485485 0.964797 0.000000 5.991461 7.181158 7.515988 3.713171 4.428829 5.083139 5.839575 4.124496 4.671982 7.096361 8.000265 7.529102 6.886485 6.029560 6.359065 5.600143 3.061356 2.989306 2.239177 5.200461 5.828354 5.001884 5.004222 5.735124 4.221176 1.736541 2.241618 2.114193 4.183130 4.797960 3.555664 0.989961 1.568376 0.000000 3.754342 4.238311 4.521858 4.077324 4.996834 4.706054 5.070612 4.207126 3.972018 4.284833 5.192465 4.582796 4.094573 4.187093 4.085531 3.976842 3.937932 3.921326 3.387154 2.756668 3.135736 3.005296 3.954874 4.865847 3.766631 4.024217 3.860852 3.956784 2.755404 3.133810 1.769278 2.762751 3.415533 3.072451 0.000000 4.605093 5.145808 5.480678 4.080995 4.976801 5.009478 5.516477 4.335014 4.331908 5.094186 5.979435 5.562332 5.067134 4.689817 4.729428 4.320222 3.355214 3.438761 2.643048 3.180932 3.764731 3.248290 3.933520 4.789047 3.531579 3.446741 3.466089 3.476038 3.223853 3.646471 2.283375 1.790370 2.453372 2.215242 0.980791 0.000000 4.104214 3.708560 4.277437 5.041701 5.967058 5.412122 5.732854 5.107813 4.589755 3.611044 4.459722 4.349841 4.057909 3.802363 3.572546 3.502929 3.974051 4.113527 3.531138 1.775883 2.232251 2.130581 3.387410 4.250916 3.405322 4.848377 4.779529 4.692065 3.092431 3.165134 2.192352 3.245507 3.858720 3.752083 0.985460 1.576594 0.000000 5.480599 6.700460 7.685757 4.292231 5.054267 3.567812 4.455703 3.896141 3.036538 6.487261 7.353257 7.278654 6.571445 4.317637 5.053077 4.127930 2.790644 1.827316 3.049092 5.642091 5.870936 5.110056 4.301139 5.005028 3.618999 2.801533 3.189382 1.833558 2.759601 3.147214 3.024996 3.820350 4.714959 3.342122 4.154175 3.906798 4.614342 0.000000 4.550906 5.784210 6.760169 4.003081 4.841327 3.006155 3.797667 3.511605 2.288505 5.628400 6.511603 6.319854 5.609830 3.577377 4.244452 3.531519 3.112629 2.253204 3.298062 5.041872 5.154414 4.599151 4.023360 4.830474 3.518010 3.137575 3.271491 2.265189 1.784622 2.221360 2.177763 3.909775 4.854165 3.524371 3.565696 3.538784 4.003976 0.985029 0.000000 5.910639 7.211752 8.277626 4.795951 5.466935 3.635394 4.515587 4.266827 3.230570 6.990254 7.820715 7.786139 7.063768 4.609984 5.431744 4.521278 3.494277 2.518256 3.896306 6.409795 6.555774 5.836799 4.871122 5.496585 4.247030 3.462082 3.810829 2.490238 3.258475 3.556359 3.738154 4.760457 5.634557 4.237390 5.039019 4.853240 5.474382 0.964929 1.560790 0.000000 2.788224 5.111318 4.243972 2.812511 3.426989 4.081607 4.065443 3.109769 3.831201 5.650424 6.535803 4.431384 3.667773 5.971595 5.769336 6.140078 6.313039 6.023476 5.716898 5.128714 5.175831 5.597075 6.590811 7.536842 6.401363 4.585041 3.850719 4.806790 3.787364 4.529957 3.191515 4.573696 4.992773 4.405450 2.777345 3.294531 3.533089 5.493980 4.839402 6.204884 0.000000 3.122101 5.785696 5.103753 1.842785 2.461382 3.483046 3.581978 2.240043 3.391909 6.264310 7.186177 5.180049 4.332658 6.178303 6.124850 6.335564 6.135497 5.743663 5.548306 5.672662 5.771092 6.006423 6.767105 7.719887 6.455132 3.878905 3.048788 4.154397 3.705839 4.580809 3.220455 4.386577 4.827533 4.013953 3.085012 3.403109 3.977352 5.022350 4.464831 5.686823 0.978616 0.000000 0.974549 3.440960 3.633583 4.030775 4.788783 2.914772 2.692660 3.490283 2.269952 3.919176 4.794020 3.110871 2.205532 3.713261 3.575606 4.282856 5.949158 5.444521 5.810151 4.675983 4.270672 4.889225 5.496641 6.418231 5.560429 5.344442 4.803676 4.976295 1.978476 2.379850 2.194338 5.611942 6.404003 5.444143 3.332405 4.131097 3.669429 4.600834 3.646654 5.016204 3.037503 3.223352 0.000000 2.940642 4.647921 4.113687 3.117269 3.895215 4.222057 4.356396 3.380093 3.768920 5.054512 5.959716 4.289079 3.608796 5.312427 5.119345 5.371142 5.482333 5.279363 4.879263 4.223323 4.361109 4.665296 5.682727 6.617553 5.498598 4.259301 3.693222 4.411263 3.298281 3.961233 2.527476 3.815784 4.289864 3.792342 1.809210 2.374724 2.575074 4.983669 4.333095 5.772676 0.979763 1.541167 2.942085 0.000000 0.983405 4.000906 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0.3134816 0.2638657 0.1939410 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= 510 RedAO= T EigKep= 8.05D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 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= 525 524 524 524 525 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22980442931 -1147.22980443 1 1.143314123131e+03 -5.625377650449e+03 1.877849397001e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098928284 LenY= 15098652134 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= 45. Will process 46 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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. 13754 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 15099494400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 135 IRICut= 337 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 3.26D-14 1.00D-09 XBig12= 6.64D+01 1.20D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 3.26D-14 1.00D-09 XBig12= 1.93D+00 1.30D-01. 135 vectors produced by pass 2 Test12= 3.26D-14 1.00D-09 XBig12= 2.11D-02 1.07D-02. 135 vectors produced by pass 3 Test12= 3.26D-14 1.00D-09 XBig12= 7.14D-05 5.66D-04. 135 vectors produced by pass 4 Test12= 3.26D-14 1.00D-09 XBig12= 1.07D-07 1.78D-05. 72 vectors produced by pass 5 Test12= 3.26D-14 1.00D-09 XBig12= 1.10D-10 6.49D-07. 6 vectors produced by pass 6 Test12= 3.26D-14 1.00D-09 XBig12= 8.58D-14 2.33D-08. 3 vectors produced by pass 7 Test12= 3.26D-14 1.00D-09 XBig12= 3.69D-16 2.04D-09. 3 vectors produced by pass 8 Test12= 3.26D-14 1.00D-09 XBig12= 8.78D-16 2.62D-09. 2 vectors produced by pass 9 Test12= 3.26D-14 1.00D-09 XBig12= 9.30D-16 2.62D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 761 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 173.129 -1.374 170.047 -0.379 0.420 164.383 159.586 -1.400 157.435 -0.653 0.570 153.017 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT17578S Thu Jul 18 14:26:28 2024 -19.13033 -19.12971 -19.12787 -19.12765 -19.12732 -19.12662 -19.12257 -19.12100 -19.11636 -19.11625 -19.11574 -19.11426 -19.11360 -19.11189 -19.11110 -1.03035 -1.02392 -1.02275 -1.01899 -1.01749 -1.01510 -1.01192 -1.01053 -1.00522 -1.00102 -0.99933 -0.99465 -0.99317 -0.99202 -0.98696 -0.54520 -0.54327 -0.53993 -0.53838 -0.53644 -0.53382 -0.53034 -0.52946 -0.52907 -0.52769 -0.52350 -0.52208 -0.52113 -0.51910 -0.51704 -0.44768 -0.43814 -0.43444 -0.43158 -0.41996 -0.40907 -0.40527 -0.39960 -0.39637 -0.39372 -0.39002 -0.38420 -0.37859 -0.37254 -0.36139 -0.33024 -0.32956 -0.32908 -0.32806 -0.32604 -0.32551 -0.32417 -0.32311 -0.32125 -0.31809 -0.31708 -0.31596 -0.31559 -0.31268 -0.31115 -0.00157 0.02504 0.03005 0.04243 0.05566 0.06232 0.06859 0.07670 0.07835 0.09579 0.10017 0.10162 0.10914 0.11325 0.11969 0.12324 0.12753 0.13027 0.13303 0.13944 0.14821 0.15012 0.15360 0.15979 0.16201 0.16844 0.17127 0.17495 0.17865 0.18215 0.18829 0.18921 0.19462 0.19973 0.20343 0.20584 0.20630 0.21396 0.21721 0.22115 0.22567 0.22819 0.23240 0.23677 0.23947 0.24541 0.24995 0.25359 0.25525 0.25900 0.26348 0.26571 0.26718 0.27059 0.27628 0.27784 0.27958 0.28109 0.28643 0.28868 0.29139 0.29283 0.29500 0.29651 0.29852 0.30291 0.30325 0.31290 0.31766 0.32492 0.33171 0.34821 0.35964 0.36236 0.38278 0.38366 0.39227 0.41498 0.42267 0.43978 0.44643 0.45713 0.46094 0.47323 0.47724 0.49499 0.50183 0.50659 0.51867 0.52702 0.53107 0.54114 0.54343 0.54645 0.55542 0.55944 0.56493 0.56983 0.57837 0.58315 0.59660 0.59935 0.60364 0.61423 0.61603 0.62396 0.63207 0.64108 0.64386 0.65334 0.66122 0.66596 0.67426 0.67995 0.68780 0.69132 0.69727 0.73238 0.73746 0.77246 0.93424 0.94834 0.95834 0.96673 0.97007 0.97123 0.98554 0.98875 0.99879 1.00589 1.01396 1.01645 1.02597 1.03358 1.03929 1.04734 1.04881 1.05532 1.06079 1.06175 1.06714 1.07081 1.07456 1.07514 1.08025 1.08420 1.08983 1.09317 1.10078 1.10695 1.10901 1.11504 1.12195 1.12455 1.13001 1.13457 1.14147 1.14752 1.14855 1.16103 1.17175 1.17699 1.19327 1.20697 1.23011 1.24624 1.25349 1.26296 1.26860 1.28051 1.29370 1.29903 1.30103 1.30933 1.31704 1.32080 1.32844 1.33216 1.33491 1.34213 1.34835 1.35551 1.36416 1.36949 1.37029 1.38250 1.38872 1.39884 1.40719 1.41942 1.42143 1.42990 1.44099 1.44837 1.45054 1.45480 1.46535 1.48453 1.48596 1.49848 1.50683 1.51987 1.52765 1.54171 1.55441 1.55964 1.56755 1.57844 1.58567 1.59595 1.60779 1.60962 1.62401 1.63313 1.64237 1.64256 1.65306 1.67509 1.67787 1.68831 1.69137 1.69421 1.70602 1.71809 1.72481 1.73140 1.74567 1.74776 1.76162 1.76340 1.77593 1.78301 1.79456 1.80995 1.82788 1.83094 1.84193 1.84499 1.87101 1.89565 2.02479 2.03013 2.04489 2.05640 2.06228 2.06505 2.06875 2.17417 2.19785 2.20491 2.24798 2.25576 2.28963 2.30762 2.31438 2.33537 2.34637 2.34852 2.36011 2.36745 2.37193 2.37452 2.40204 2.41279 2.42384 2.44115 2.44933 2.45906 2.49488 2.52172 2.55536 2.55723 2.57197 2.58556 2.59357 2.60447 2.64862 2.68014 2.69135 2.69422 2.71383 2.72100 2.72386 2.72978 2.74015 2.75174 2.76334 2.77344 2.78015 2.78384 2.79762 2.80236 2.82127 2.83088 2.83860 2.86232 2.87700 2.89680 2.93951 2.96583 3.06290 3.07195 3.08005 3.08114 3.08491 3.08952 3.09102 3.09798 3.10016 3.10889 3.10932 3.11531 3.11688 3.12587 3.13338 3.14070 3.14597 3.14715 3.15346 3.15601 3.15824 3.16354 3.16856 3.17454 3.17833 3.18401 3.18858 3.19280 3.19687 3.21158 3.30191 3.30637 3.30928 3.31163 3.31882 3.31899 3.32911 3.33280 3.33865 3.35356 3.35889 3.37234 3.38413 3.39418 3.39496 3.68037 3.68982 3.69819 3.70656 3.71901 3.73013 3.73465 3.73786 3.74402 3.74553 3.75780 3.75994 3.76681 3.78603 3.84077 3.91151 3.91514 3.92019 3.92324 3.92806 3.93032 3.93468 3.94218 3.95203 3.95446 3.96653 3.96895 3.97721 3.98568 4.01288 5.00383 5.01394 5.01735 5.01960 5.02769 5.03441 5.04018 5.04740 5.04959 5.05712 5.06435 5.07140 5.08703 5.13038 5.22608 5.38726 5.39791 5.40700 5.42308 5.43410 5.44451 5.44856 5.45351 5.45924 5.46731 5.48724 5.50856 5.52225 5.55299 5.58180 5.65108 5.66573 5.67238 5.67490 5.67708 5.67805 5.67960 5.70100 5.71571 5.73462 5.75393 5.76173 5.77905 5.79762 5.80278 49.88137 49.89829 49.90317 49.90586 49.92118 49.92255 49.92650 49.92810 49.93659 49.94527 49.95567 49.96098 49.96587 49.97518 50.00136 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 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 -0.751301 0.444889 0.311910 -0.760714 0.345798 -0.693408 0.314699 0.428693 0.368137 -0.796263 0.342623 -0.749619 0.439343 -0.769373 0.391234 0.379788 -0.709196 0.362573 0.354257 -0.759017 0.390062 0.377683 -0.781001 0.352225 0.416052 -0.737797 0.380799 0.367612 -0.824446 0.454443 0.411056 -0.763996 0.357543 0.386962 -0.878615 0.438460 0.435585 -0.736924 0.387262 0.346015 -0.770346 0.381740 0.348412 0.384132 0.382031 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 4 6 10 12 14 17 20 23 26 29 32 35 38 41 O O O O O O O O O O O O O O O -0.020858 0.013778 -0.010572 -0.008751 0.001634 0.001649 0.007633 0.008728 -0.012724 0.010615 0.041053 -0.019492 -0.004571 -0.003648 -0.004474 0.00000 2.82986528e-01 5.21660969e-01 3.35166213e-01 1.73129309e+02 -1.37390643e+00 1.70046606e+02 -3.79428360e-01 4.20191026e-01 1.64383005e+02 -12.9543 -10.4173 -9.5951 0.0002 0.0007 0.0013 14.9388 33.2223 40.7595 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.8406 32.8596 40.7500 43.0523 47.8537 49.6681 55.9342 59.2527 60.9338 66.6772 68.0606 73.0567 76.5951 80.6352 82.3706 92.4360 116.6413 145.1189 152.4441 170.1638 174.8454 177.2343 177.9540 181.1540 185.5617 188.9304 193.6550 201.6084 210.1284 213.9731 223.2839 229.8570 235.5866 238.0980 243.7119 248.4955 253.2873 259.5541 268.3331 274.2440 277.3225 279.2986 285.8185 291.3132 300.1860 306.2508 368.5007 420.1661 424.4710 433.6576 437.4029 440.0989 474.9726 476.3857 523.8685 548.7057 556.9215 559.4680 565.0119 593.6014 598.3014 607.9542 614.3958 623.2934 641.9160 655.6225 661.6122 683.5692 689.7457 709.5541 720.4069 723.9771 735.7395 761.9585 772.9437 786.6109 787.3751 811.4806 818.2322 827.8895 833.9360 863.2458 868.9748 899.3147 1600.6912 1601.8921 1608.4627 1609.3272 1610.5990 1630.7163 1633.0687 1634.2777 1637.4248 1650.7155 1653.9149 1656.4610 1658.9025 1662.0050 1662.7140 3260.3561 3268.0087 3274.3545 3300.1722 3322.6139 3334.5446 3346.0391 3374.6562 3399.6504 3425.9088 3470.2014 3494.3034 3497.3138 3511.4220 3513.1958 3519.8964 3524.6278 3533.8040 3538.1374 3546.1019 3550.2726 3561.5584 3638.6090 3823.0207 3826.7167 3828.6685 3833.3296 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Gaussian 16 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(H30O15)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 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oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF15/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 15-agua/ CONF15 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 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 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 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 510 A 510 780 525 75 75 1457.0191995054 45 45 45 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) -0.0496717714 PCM SMD-Coulomb. 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2.221360 2.177763 3.909775 4.854165 3.524371 3.565696 3.538784 4.003976 0.985029 0.000000 5.910639 7.211752 8.277626 4.795951 5.466935 3.635394 4.515587 4.266827 3.230570 6.990254 7.820715 7.786139 7.063768 4.609984 5.431744 4.521278 3.494277 2.518256 3.896306 6.409795 6.555774 5.836799 4.871122 5.496585 4.247030 3.462082 3.810829 2.490238 3.258475 3.556359 3.738154 4.760457 5.634557 4.237390 5.039019 4.853240 5.474382 0.964929 1.560790 0.000000 2.788224 5.111318 4.243972 2.812511 3.426989 4.081607 4.065443 3.109769 3.831201 5.650424 6.535803 4.431384 3.667773 5.971595 5.769336 6.140078 6.313039 6.023476 5.716898 5.128714 5.175831 5.597075 6.590811 7.536842 6.401363 4.585041 3.850719 4.806790 3.787364 4.529957 3.191515 4.573696 4.992773 4.405450 2.777345 3.294531 3.533089 5.493980 4.839402 6.204884 0.000000 3.122101 5.785696 5.103753 1.842785 2.461382 3.483046 3.581978 2.240043 3.391909 6.264310 7.186177 5.180049 4.332658 6.178303 6.124850 6.335564 6.135497 5.743663 5.548306 5.672662 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3.308429 3.555908 4.199432 3.444980 3.129875 3.314379 3.091454 4.660363 5.514258 3.155052 2.217030 5.020694 4.755533 5.456190 6.613522 6.197001 6.255864 5.052340 4.769750 5.479147 6.389504 7.336617 6.385639 5.400958 4.694228 5.306793 3.087975 3.670375 2.879518 5.593155 6.221750 5.422614 3.286659 4.083974 3.790698 5.435391 4.576373 5.974158 1.818228 2.228400 1.527896 2.108154 0.000000 H30O15 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 0 239.99100000000004 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/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1293,-2.9296,.4314;-3.9401,-.8269,-.0673;-3.6921,-2.6111,-1.3793;2.9528,-2.3869,-.3689;3.6384,-3.0654,-.41;1.7546,-2.2887,2.0969;1.2357,-3.0978,2.1898;2.5842,-2.4284,.5456;1.0964,-1.6012,1.8689;-4.0178,.138,.1341;-4.9622,.327,.193;-3.6824,-2.5009,-.4205;-2.749,-2.6792,-.1475;-2.1566,1.2301,1.9165;-2.8604,.8415,1.3578;-1.8772,2.034,1.4319;1.4153,3.3491,.1095;1.6944,2.7092,.7961;1.647,2.8984,-.7268;-2.3638,1.6191,-1.5706;-2.9947,1.1034,-1.0274;-2.0226,2.3026,-.9578;-1.2865,3.3652,.3249;-1.589,4.2744,.4367;-.3002,3.4062,.2432;3.7608,.2966,-.3135;3.5391,-.6555,-.3788;3.2934,.6021,.491;-.0283,-.3341,1.192;-.7972,.1951,1.5163;-.0042,-.1807,.2169;2.1492,1.6641,-2.0155;2.5421,1.8288,-2.8812;2.8148,1.1489,-1.4944;-.0697,.0912,-1.5301;.6688,.6836,-1.7866;-.8975,.6184,-1.6188;2.1589,1.242,1.7814;1.3678,.6635,1.6824;2.3828,1.2374,2.72;.5325,-2.6081,-1.7844;1.4116,-2.6092,-1.3544;-.8757,-2.0902,.8567;.2867,-1.6601,-1.8116;-.5591,-2.9446,-.3698; 0.3134816 0.2638657 0.1939410 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= 510 RedAO= T EigKep= 8.05D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 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= 525 524 524 524 525 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22980442926 -1147.22980443 1 1.143314118132e+03 -5.625377649066e+03 1.877849400617e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098928284 LenY= 15098652134 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. PT234.500S Thu Jul 18 14:26:45 2024 -19.13033 -19.12971 -19.12787 -19.12765 -19.12732 -19.12663 -19.12257 -19.12100 -19.11636 -19.11625 -19.11574 -19.11426 -19.11360 -19.11189 -19.11110 -1.03035 -1.02392 -1.02275 -1.01899 -1.01749 -1.01510 -1.01192 -1.01053 -1.00522 -1.00102 -0.99933 -0.99465 -0.99317 -0.99202 -0.98696 -0.54520 -0.54327 -0.53993 -0.53838 -0.53644 -0.53382 -0.53034 -0.52946 -0.52907 -0.52769 -0.52350 -0.52208 -0.52113 -0.51910 -0.51704 -0.44768 -0.43814 -0.43444 -0.43158 -0.41996 -0.40907 -0.40527 -0.39960 -0.39637 -0.39372 -0.39002 -0.38420 -0.37859 -0.37254 -0.36139 -0.33024 -0.32956 -0.32908 -0.32806 -0.32604 -0.32551 -0.32417 -0.32311 -0.32125 -0.31809 -0.31708 -0.31596 -0.31559 -0.31268 -0.31115 -0.00157 0.02504 0.03005 0.04243 0.05566 0.06232 0.06859 0.07670 0.07835 0.09579 0.10017 0.10162 0.10914 0.11325 0.11969 0.12324 0.12753 0.13027 0.13303 0.13944 0.14821 0.15012 0.15360 0.15979 0.16201 0.16844 0.17127 0.17495 0.17865 0.18215 0.18829 0.18921 0.19462 0.19973 0.20343 0.20584 0.20630 0.21396 0.21721 0.22115 0.22567 0.22819 0.23240 0.23677 0.23947 0.24541 0.24995 0.25359 0.25525 0.25900 0.26348 0.26571 0.26718 0.27059 0.27628 0.27784 0.27958 0.28109 0.28643 0.28868 0.29139 0.29283 0.29500 0.29651 0.29852 0.30291 0.30325 0.31290 0.31766 0.32492 0.33171 0.34821 0.35964 0.36236 0.38278 0.38366 0.39227 0.41498 0.42267 0.43978 0.44643 0.45713 0.46094 0.47323 0.47724 0.49499 0.50183 0.50659 0.51867 0.52702 0.53107 0.54114 0.54343 0.54645 0.55542 0.55944 0.56493 0.56983 0.57837 0.58315 0.59660 0.59935 0.60364 0.61423 0.61603 0.62396 0.63207 0.64108 0.64386 0.65334 0.66122 0.66596 0.67426 0.67995 0.68780 0.69132 0.69727 0.73238 0.73746 0.77246 0.93424 0.94834 0.95834 0.96673 0.97007 0.97123 0.98554 0.98875 0.99879 1.00589 1.01396 1.01645 1.02597 1.03358 1.03929 1.04734 1.04881 1.05532 1.06079 1.06175 1.06714 1.07081 1.07456 1.07514 1.08025 1.08420 1.08983 1.09317 1.10078 1.10695 1.10901 1.11504 1.12195 1.12455 1.13001 1.13457 1.14147 1.14752 1.14855 1.16103 1.17175 1.17699 1.19327 1.20697 1.23011 1.24624 1.25349 1.26296 1.26860 1.28051 1.29370 1.29903 1.30103 1.30933 1.31704 1.32080 1.32844 1.33216 1.33491 1.34213 1.34835 1.35551 1.36416 1.36949 1.37029 1.38250 1.38872 1.39884 1.40719 1.41942 1.42143 1.42990 1.44099 1.44837 1.45054 1.45480 1.46535 1.48453 1.48596 1.49848 1.50683 1.51987 1.52765 1.54171 1.55441 1.55964 1.56755 1.57844 1.58567 1.59595 1.60779 1.60962 1.62401 1.63313 1.64237 1.64256 1.65306 1.67509 1.67787 1.68831 1.69137 1.69421 1.70602 1.71809 1.72481 1.73140 1.74567 1.74776 1.76162 1.76340 1.77593 1.78301 1.79456 1.80995 1.82788 1.83094 1.84193 1.84499 1.87101 1.89565 2.02479 2.03013 2.04489 2.05640 2.06228 2.06505 2.06875 2.17417 2.19785 2.20491 2.24798 2.25576 2.28963 2.30762 2.31438 2.33537 2.34637 2.34852 2.36011 2.36745 2.37193 2.37452 2.40204 2.41279 2.42384 2.44115 2.44933 2.45906 2.49488 2.52172 2.55536 2.55723 2.57197 2.58556 2.59357 2.60447 2.64862 2.68014 2.69135 2.69422 2.71383 2.72100 2.72386 2.72978 2.74015 2.75174 2.76334 2.77344 2.78015 2.78384 2.79762 2.80236 2.82127 2.83088 2.83860 2.86232 2.87700 2.89680 2.93951 2.96583 3.06290 3.07195 3.08005 3.08114 3.08491 3.08952 3.09102 3.09798 3.10016 3.10889 3.10932 3.11531 3.11688 3.12587 3.13338 3.14070 3.14597 3.14715 3.15346 3.15601 3.15824 3.16354 3.16856 3.17454 3.17833 3.18401 3.18858 3.19280 3.19687 3.21158 3.30191 3.30637 3.30928 3.31163 3.31882 3.31899 3.32911 3.33280 3.33865 3.35356 3.35889 3.37234 3.38413 3.39418 3.39496 3.68037 3.68982 3.69819 3.70656 3.71901 3.73013 3.73465 3.73786 3.74402 3.74553 3.75780 3.75994 3.76681 3.78603 3.84077 3.91151 3.91514 3.92019 3.92324 3.92806 3.93032 3.93468 3.94218 3.95203 3.95446 3.96653 3.96895 3.97721 3.98568 4.01288 5.00383 5.01394 5.01735 5.01960 5.02769 5.03441 5.04018 5.04740 5.04959 5.05712 5.06435 5.07140 5.08703 5.13038 5.22608 5.38726 5.39791 5.40700 5.42308 5.43410 5.44451 5.44856 5.45351 5.45924 5.46731 5.48724 5.50856 5.52225 5.55299 5.58180 5.65108 5.66573 5.67238 5.67490 5.67708 5.67805 5.67960 5.70100 5.71571 5.73462 5.75393 5.76173 5.77905 5.79762 5.80278 49.88137 49.89829 49.90317 49.90586 49.92118 49.92255 49.92650 49.92810 49.93659 49.94527 49.95567 49.96098 49.96587 49.97518 50.00136 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 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 -0.751301 0.444889 0.311910 -0.760714 0.345798 -0.693408 0.314699 0.428693 0.368137 -0.796263 0.342623 -0.749619 0.439344 -0.769373 0.391234 0.379788 -0.709196 0.362573 0.354256 -0.759016 0.390062 0.377683 -0.781001 0.352225 0.416052 -0.737797 0.380799 0.367612 -0.824446 0.454444 0.411056 -0.763996 0.357543 0.386962 -0.878615 0.438459 0.435585 -0.736924 0.387262 0.346015 -0.770346 0.381740 0.348411 0.384132 0.382031 -0.00000 0.7193 1.3259 0.8519 1.7324 -96.3588 -106.2845 -106.6718 -18.7181 2.3583 -1.4418 6.7463 -3.1795 -3.5668 -18.7181 2.3583 -1.4418 -99.3576 34.8907 -4.1089 27.3022 -16.3500 -30.1446 53.0338 20.6914 16.3231 -27.9435 -3105.4098 -2636.7307 -1125.7338 -329.4617 11.3609 -483.3766 -28.4682 -6.1058 -54.7157 -968.4498 -715.5644 -658.9597 103.6585 3.9711 181.3886 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CABRERA LAMSABHI 18-Jul-2024 0 Wavefunction 15-agua/ CONF15 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2298044 RMSD=1.162e-09 Dipole=-0.2630166,-0.5107641,-0.3667293 Quadrupole=13.4760958,-11.2474856,-2.2286102,-6.9171681,-3.4990904,0.3862655 PG=C01 [X(H30O15)] 0 1.6148736015 2.7022398238 -0.2881200752 0 -1.7254002327 3.5990213616 0.4922698221 0 -0.0805968143 4.3716522723 1.7822177274 0 3.7002233593 -0.919966854 0.0706602377 0 4.656174379 -1.0524051582 0.0432602596 0 2.7512848678 0.183713658 -2.2545444415 0 3.0745027811 1.0930974373 -2.2864984313 0 3.4559777599 -0.5231631333 -0.7992526629 0 1.8206930687 0.2653087665 -1.9624793005 0 -2.5506416322 3.0917842378 0.2939784407 0 -3.2753736226 3.727511459 0.3344013594 0 -0.219184097 4.3816598946 0.8271335102 0 0.4707953832 3.7773913175 0.4577128698 0 -2.3980301623 1.1164866556 -1.683088006 0 -2.4819235455 1.8588359751 -1.0503014999 0 -2.8387391039 0.3647086843 -1.2361316189 0 -1.8133129743 -3.1498616675 -0.2794329608 0 -1.177060746 -2.9206780455 -0.9875151205 0 -1.2657104465 -3.132707974 0.5305272612 0 -2.625361539 0.7358459761 1.8037002295 0 -2.6295774126 1.5950686825 1.3339381111 0 -2.9981813139 0.1052014805 1.153658903 0 -3.4729653981 -1.0082456955 -0.2068913989 0 -4.3846385721 -1.3120982846 -0.2919298252 0 -2.9042245917 -1.8187870638 -0.2306287368 0 2.0544400257 -3.1835167689 -0.0877262559 0 2.6803939137 -2.4357614023 0.0069509778 0 1.4815050707 -2.9292453021 -0.8400819097 0 0.1744247701 0.3232165681 -1.1783118115 0 -0.7301334969 0.6371776339 -1.4226629657 0 0.1249917189 0.1248878426 -0.2123772923 0 0.0947911347 -2.8927358371 1.7667266784 0 0.2529537666 -3.3793679023 2.5846556129 0 0.8755595072 -3.059006495 1.1812551906 0 -0.026867829 -0.1428423937 1.529920797 0 -0.0354994696 -1.1082624277 1.7026645572 0 -0.9409587494 0.1823926936 1.7025247554 0 0.2105326416 -2.3087870823 -2.0069557451 0 0.1974342436 -1.3416110653 -1.8207258635 0 0.2939991704 -2.3998076749 -2.9639489852 0 2.496117881 0.9997461193 1.7365078663 0 3.0031516887 0.3445189389 1.2156589212 0 1.0763971801 2.0295918766 -0.7434592281 0 1.5961894838 0.6152172474 1.7834411144 0 2.0191801065 2.1906859621 0.4480418845 Gaussian 16 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(H30O15)] 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 0 239.99100000000004 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/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6149,2.7022,-.2881;-1.7254,3.599,.4923;-.0806,4.3717,1.7822;3.7002,-.92,.0707;4.6562,-1.0524,.0433;2.7513,.1837,-2.2545;3.0745,1.0931,-2.2865;3.456,-.5232,-.7993;1.8207,.2653,-1.9625;-2.5506,3.0918,.294;-3.2754,3.7275,.3344;-.2192,4.3817,.8271;.4708,3.7774,.4577;-2.398,1.1165,-1.6831;-2.4819,1.8588,-1.0503;-2.8387,.3647,-1.2361;-1.8133,-3.1499,-.2794;-1.1771,-2.9207,-.9875;-1.2657,-3.1327,.5305;-2.6254,.7358,1.8037;-2.6296,1.5951,1.3339;-2.9982,.1052,1.1537;-3.473,-1.0082,-.2069;-4.3846,-1.3121,-.2919;-2.9042,-1.8188,-.2306;2.0544,-3.1835,-.0877;2.6804,-2.4358,.007;1.4815,-2.9292,-.8401;.1744,.3232,-1.1783;-.7301,.6372,-1.4227;.125,.1249,-.2124;.0948,-2.8927,1.7667;.253,-3.3794,2.5847;.8756,-3.059,1.1813;-.0269,-.1428,1.5299;-.0355,-1.1083,1.7027;-.941,.1824,1.7025;.2105,-2.3088,-2.007;.1974,-1.3416,-1.8207;.294,-2.3998,-2.9639;2.4961,.9997,1.7365;3.0032,.3445,1.2157;1.0764,2.0296,-.7435;1.5962,.6152,1.7834;2.0192,2.1907,.448; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF15/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 15-agua/ CONF15 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 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 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 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 510 A 510 780 525 75 75 1457.0191995054 45 45 45 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) -0.0496717714 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.545512 0.000000 3.154022 2.228520 0.000000 4.194972 7.073641 6.724973 0.000000 4.843210 7.909606 7.408196 0.965470 0.000000 3.391346 6.264984 6.469454 2.743205 3.230557 0.000000 2.951842 6.086072 6.103935 3.162302 3.540147 0.965645 0.000000 3.748886 6.745896 6.567387 0.986842 1.558973 1.764693 2.229287 0.000000 2.963861 5.451074 5.873646 3.011838 3.714743 0.978755 1.536965 2.156140 0.000000 4.223991 0.988753 3.155002 7.430836 8.317173 6.562185 6.503527 7.095243 5.673547 0.000000 5.035199 1.563282 3.566187 8.386153 9.265086 7.455317 7.357322 8.041424 6.575135 0.964894 0.000000 2.725438 1.730128 0.965139 6.636358 7.342523 5.995263 5.599796 6.341075 5.374699 2.717302 3.164015 0.000000 1.738141 2.203698 1.552898 5.713509 6.404381 5.046929 4.638472 5.383869 4.473732 3.102571 3.748530 0.988779 0.000000 4.534749 3.368619 5.289135 6.664193 7.579325 5.264226 5.505749 6.143210 4.312794 2.798907 3.414300 4.659393 4.460224 0.000000 4.251588 2.445424 4.483724 6.870025 7.786119 5.625185 5.743554 6.402782 4.678024 1.825369 2.457420 3.874196 3.830602 0.979050 0.000000 5.118344 3.832450 5.724804 6.790886 7.734260 5.684918 6.049814 6.372020 4.716754 3.140251 3.737067 5.220635 5.046636 0.979369 1.547342 0.000000 6.782303 6.793429 7.989110 5.957691 6.808650 5.987432 6.776559 5.910599 5.263272 6.311149 7.057810 7.777503 7.331260 4.529224 5.111588 3.784042 0.000000 6.316744 6.707974 7.877292 5.376847 6.211246 5.164737 5.989453 5.220016 4.481919 6.299099 7.095689 7.585158 7.047570 4.274727 4.954832 3.690088 0.979144 0.000000 6.558549 6.747515 7.699782 5.456024 6.295539 5.906905 6.680607 5.556292 5.223743 6.360134 7.151211 7.592688 7.125323 4.923200 5.375286 4.222254 0.977854 1.535340 0.000000 5.120743 3.275294 4.437947 6.764478 7.701802 6.758885 7.024657 6.733733 5.845760 2.799158 3.395794 4.476084 4.544103 3.514863 3.070343 3.069829 4.483034 4.822720 4.293638 0.000000 4.676779 2.354096 3.795744 6.927312 7.858572 6.619880 6.774664 6.787591 5.695572 1.824254 2.442015 3.719131 3.891351 3.063511 2.403325 2.857060 5.077757 5.281185 4.985727 0.979264 0.000000 5.486676 3.776796 5.206725 6.862396 7.820627 6.684188 7.048980 6.772361 5.740862 3.139907 3.724131 5.110532 5.099325 3.070832 2.863424 2.409121 3.748747 4.130019 3.724756 0.979419 1.545339 0.000000 6.297651 4.976919 6.663934 7.179099 8.133108 6.659951 7.183992 6.971115 5.720739 4.232233 4.770685 6.380234 6.236768 2.801630 3.148597 1.829367 2.710392 3.088357 3.151048 2.793343 3.140494 1.821066 0.000000 7.218661 5.639647 7.425085 8.102483 9.050751 7.550544 8.087154 7.896522 6.617030 4.806351 5.198118 7.142982 7.073903 3.432194 3.774954 2.468401 3.160577 3.655123 3.703886 3.417718 3.765011 2.453717 0.964731 0.000000 6.392592 5.591499 7.095489 6.672135 7.604077 6.331748 6.960665 6.515685 5.446798 4.951156 5.587346 6.839141 6.571285 3.313865 3.791453 2.404782 1.721694 2.184064 2.233937 3.277561 3.765330 2.372090 0.990458 1.565924 0.000000 5.905549 7.786296 8.070666 2.803096 3.365682 4.064349 4.915746 3.089993 3.932395 7.793066 8.737701 7.952247 7.159586 6.392159 6.850581 6.152393 3.872647 3.364714 3.377605 6.390574 6.840762 6.155135 5.941230 6.708624 5.145023 0.000000 5.255612 7.487667 7.557481 1.828044 2.412198 3.461363 4.227065 2.215745 3.451597 7.615765 8.576965 7.453689 6.609749 6.423791 6.797858 6.312584 4.559096 4.012987 4.041238 6.437270 6.797373 6.325950 6.320392 7.160072 5.623617 0.979755 0.000000 5.660042 7.394435 7.913262 3.128796 3.792275 3.647404 4.561689 3.112787 3.402940 7.334650 8.265574 7.689037 6.905417 5.668280 6.219219 5.447155 3.349451 2.662664 3.076875 6.106458 6.488203 5.766321 5.351443 6.109605 4.564995 0.979259 1.548653 0.000000 2.920117 4.138970 5.021912 3.941661 4.844652 2.796059 3.198632 3.410078 1.824410 4.154346 5.077266 4.543974 3.833502 2.738905 3.070944 3.014004 4.101385 3.519342 4.115524 4.111139 3.973844 3.943482 4.002487 4.923920 3.868380 4.125653 3.911098 3.521557 0.000000 3.324263 3.664702 4.963815 4.927756 5.832318 3.608037 3.928019 4.388457 2.633705 3.505168 4.372149 4.398159 3.852140 1.754833 2.167918 2.134303 4.101453 3.612123 4.279466 3.743133 3.481995 3.473395 3.421790 4.293442 3.489897 4.912597 4.808165 4.236758 0.988183 0.000000 2.977957 3.998760 4.696348 3.735520 4.688602 3.327360 3.733500 3.443815 2.440897 4.027143 4.984009 4.395355 3.729528 3.084136 3.241096 3.144724 3.805983 3.401713 3.619101 3.464431 3.484275 3.408908 3.772177 4.733711 3.599216 3.831951 3.624239 3.400275 0.987323 1.567951 0.000000 6.151162 6.861505 7.266522 4.446077 5.211849 5.717702 6.418269 4.847340 5.182563 6.706846 7.565530 7.341543 6.807752 5.847157 6.095288 5.313540 2.809581 3.033848 1.853845 4.535108 5.267815 4.350857 4.491699 5.177043 3.759906 2.713627 3.160851 2.952924 4.361415 4.828353 3.608853 0.000000 6.862479 7.549164 7.799582 4.924682 5.591225 6.508077 7.189731 5.465172 6.034725 7.415063 8.247452 7.971534 7.469307 6.741963 6.937669 6.178599 3.539087 3.875015 2.566442 5.082281 5.883732 4.975928 5.224694 5.835718 4.508771 3.228829 3.664344 3.666166 5.279699 5.758272 4.485485 0.964797 0.000000 5.991461 7.181158 7.515988 3.713171 4.428829 5.083139 5.839575 4.124496 4.671982 7.096361 8.000265 7.529102 6.886485 6.029560 6.359065 5.600143 3.061356 2.989306 2.239177 5.200461 5.828354 5.001884 5.004222 5.735124 4.221176 1.736541 2.241618 2.114193 4.183130 4.797960 3.555664 0.989961 1.568376 0.000000 3.754342 4.238311 4.521858 4.077324 4.996834 4.706054 5.070612 4.207126 3.972018 4.284833 5.192465 4.582796 4.094573 4.187093 4.085531 3.976842 3.937932 3.921326 3.387154 2.756668 3.135736 3.005296 3.954874 4.865847 3.766631 4.024217 3.860852 3.956784 2.755404 3.133810 1.769278 2.762751 3.415533 3.072451 0.000000 4.605093 5.145808 5.480678 4.080995 4.976801 5.009478 5.516477 4.335014 4.331908 5.094186 5.979435 5.562332 5.067134 4.689817 4.729428 4.320222 3.355214 3.438761 2.643048 3.180932 3.764731 3.248290 3.933520 4.789047 3.531579 3.446741 3.466089 3.476038 3.223853 3.646471 2.283375 1.790370 2.453372 2.215242 0.980791 0.000000 4.104214 3.708560 4.277437 5.041701 5.967058 5.412122 5.732854 5.107813 4.589755 3.611044 4.459722 4.349841 4.057909 3.802363 3.572546 3.502929 3.974051 4.113527 3.531138 1.775883 2.232251 2.130581 3.387410 4.250916 3.405322 4.848377 4.779529 4.692065 3.092431 3.165134 2.192352 3.245507 3.858720 3.752083 0.985460 1.576594 0.000000 5.480599 6.700460 7.685757 4.292231 5.054267 3.567812 4.455703 3.896141 3.036538 6.487261 7.353257 7.278654 6.571445 4.317637 5.053077 4.127930 2.790644 1.827316 3.049092 5.642091 5.870936 5.110056 4.301139 5.005028 3.618999 2.801533 3.189382 1.833558 2.759601 3.147214 3.024996 3.820350 4.714959 3.342122 4.154175 3.906798 4.614342 0.000000 4.550906 5.784210 6.760169 4.003081 4.841327 3.006155 3.797667 3.511605 2.288505 5.628400 6.511603 6.319854 5.609830 3.577377 4.244452 3.531519 3.112629 2.253204 3.298062 5.041872 5.154414 4.599151 4.023360 4.830474 3.518010 3.137575 3.271491 2.265189 1.784622 2.221360 2.177763 3.909775 4.854165 3.524371 3.565696 3.538784 4.003976 0.985029 0.000000 5.910639 7.211752 8.277626 4.795951 5.466935 3.635394 4.515587 4.266827 3.230570 6.990254 7.820715 7.786139 7.063768 4.609984 5.431744 4.521278 3.494277 2.518256 3.896306 6.409795 6.555774 5.836799 4.871122 5.496585 4.247030 3.462082 3.810829 2.490238 3.258475 3.556359 3.738154 4.760457 5.634557 4.237390 5.039019 4.853240 5.474382 0.964929 1.560790 0.000000 2.788224 5.111318 4.243972 2.812511 3.426989 4.081607 4.065443 3.109769 3.831201 5.650424 6.535803 4.431384 3.667773 5.971595 5.769336 6.140078 6.313039 6.023476 5.716898 5.128714 5.175831 5.597075 6.590811 7.536842 6.401363 4.585041 3.850719 4.806790 3.787364 4.529957 3.191515 4.573696 4.992773 4.405450 2.777345 3.294531 3.533089 5.493980 4.839402 6.204884 0.000000 3.122101 5.785696 5.103753 1.842785 2.461382 3.483046 3.581978 2.240043 3.391909 6.264310 7.186177 5.180049 4.332658 6.178303 6.124850 6.335564 6.135497 5.743663 5.548306 5.672662 5.771092 6.006423 6.767105 7.719887 6.455132 3.878905 3.048788 4.154397 3.705839 4.580809 3.220455 4.386577 4.827533 4.013953 3.085012 3.403109 3.977352 5.022350 4.464831 5.686823 0.978616 0.000000 0.974549 3.440960 3.633583 4.030775 4.788783 2.914772 2.692660 3.490283 2.269952 3.919176 4.794020 3.110871 2.205532 3.713261 3.575606 4.282856 5.949158 5.444521 5.810151 4.675983 4.270672 4.889225 5.496641 6.418231 5.560429 5.344442 4.803676 4.976295 1.978476 2.379850 2.194338 5.611942 6.404003 5.444143 3.332405 4.131097 3.669429 4.600834 3.646654 5.016204 3.037503 3.223352 0.000000 2.940642 4.647921 4.113687 3.117269 3.895215 4.222057 4.356396 3.380093 3.768920 5.054512 5.959716 4.289079 3.608796 5.312427 5.119345 5.371142 5.482333 5.279363 4.879263 4.223323 4.361109 4.665296 5.682727 6.617553 5.498598 4.259301 3.693222 4.411263 3.298281 3.961233 2.527476 3.815784 4.289864 3.792342 1.809210 2.374724 2.575074 4.983669 4.333095 5.772676 0.979763 1.541167 2.942085 0.000000 0.983405 4.000906 3.308429 3.555908 4.199432 3.444980 3.129875 3.314379 3.091454 4.660363 5.514258 3.155052 2.217030 5.020694 4.755533 5.456190 6.613522 6.197001 6.255864 5.052340 4.769750 5.479147 6.389504 7.336617 6.385639 5.400958 4.694228 5.306793 3.087975 3.670375 2.879518 5.593155 6.221750 5.422614 3.286659 4.083974 3.790698 5.435391 4.576373 5.974158 1.818228 2.228400 1.527896 2.108154 0.000000 H30O15 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 0 239.99100000000004 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/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1293,-2.9296,.4314;-3.9401,-.8269,-.0673;-3.6921,-2.6111,-1.3793;2.9528,-2.3869,-.3689;3.6384,-3.0654,-.41;1.7546,-2.2887,2.0969;1.2357,-3.0978,2.1898;2.5842,-2.4284,.5456;1.0964,-1.6012,1.8689;-4.0178,.138,.1341;-4.9622,.327,.193;-3.6824,-2.5009,-.4205;-2.749,-2.6792,-.1475;-2.1566,1.2301,1.9165;-2.8604,.8415,1.3578;-1.8772,2.034,1.4319;1.4153,3.3491,.1095;1.6944,2.7092,.7961;1.647,2.8984,-.7268;-2.3638,1.6191,-1.5706;-2.9947,1.1034,-1.0274;-2.0226,2.3026,-.9578;-1.2865,3.3652,.3249;-1.589,4.2744,.4367;-.3002,3.4062,.2432;3.7608,.2966,-.3135;3.5391,-.6555,-.3788;3.2934,.6021,.491;-.0283,-.3341,1.192;-.7972,.1951,1.5163;-.0042,-.1807,.2169;2.1492,1.6641,-2.0155;2.5421,1.8288,-2.8812;2.8148,1.1489,-1.4944;-.0697,.0912,-1.5301;.6688,.6836,-1.7866;-.8975,.6184,-1.6188;2.1589,1.242,1.7814;1.3678,.6635,1.6824;2.3828,1.2374,2.72;.5325,-2.6081,-1.7844;1.4116,-2.6092,-1.3544;-.8757,-2.0902,.8567;.2867,-1.6601,-1.8116;-.5591,-2.9446,-.3698; 0.3134816 0.2638657 0.1939410 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= 510 RedAO= T EigKep= 8.05D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 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= 525 524 524 524 525 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22980442926 -1147.22980443 1 1.143314118132e+03 -5.625377649066e+03 1.877849400617e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098928284 LenY= 15098652134 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. PT15892.700S Thu Jul 18 14:44:29 2024 -19.13033 -19.12971 -19.12787 -19.12765 -19.12732 -19.12663 -19.12257 -19.12100 -19.11636 -19.11625 -19.11574 -19.11426 -19.11360 -19.11189 -19.11110 -1.03035 -1.02392 -1.02275 -1.01899 -1.01749 -1.01510 -1.01192 -1.01053 -1.00522 -1.00102 -0.99933 -0.99465 -0.99317 -0.99202 -0.98696 -0.54520 -0.54327 -0.53993 -0.53838 -0.53644 -0.53382 -0.53034 -0.52946 -0.52907 -0.52769 -0.52350 -0.52208 -0.52113 -0.51910 -0.51704 -0.44768 -0.43814 -0.43444 -0.43158 -0.41996 -0.40907 -0.40527 -0.39960 -0.39637 -0.39372 -0.39002 -0.38420 -0.37859 -0.37254 -0.36139 -0.33024 -0.32956 -0.32908 -0.32806 -0.32604 -0.32551 -0.32417 -0.32311 -0.32125 -0.31809 -0.31708 -0.31596 -0.31559 -0.31268 -0.31115 -0.00157 0.02504 0.03005 0.04243 0.05566 0.06232 0.06859 0.07670 0.07835 0.09579 0.10017 0.10162 0.10914 0.11325 0.11969 0.12324 0.12753 0.13027 0.13303 0.13944 0.14821 0.15012 0.15360 0.15979 0.16201 0.16844 0.17127 0.17495 0.17865 0.18215 0.18829 0.18921 0.19462 0.19973 0.20343 0.20584 0.20630 0.21396 0.21721 0.22115 0.22567 0.22819 0.23240 0.23677 0.23947 0.24541 0.24995 0.25359 0.25525 0.25900 0.26348 0.26571 0.26718 0.27059 0.27628 0.27784 0.27958 0.28109 0.28643 0.28868 0.29139 0.29283 0.29500 0.29651 0.29852 0.30291 0.30325 0.31290 0.31766 0.32492 0.33171 0.34821 0.35964 0.36236 0.38278 0.38366 0.39227 0.41498 0.42267 0.43978 0.44643 0.45713 0.46094 0.47323 0.47724 0.49499 0.50183 0.50659 0.51867 0.52702 0.53107 0.54114 0.54343 0.54645 0.55542 0.55944 0.56493 0.56983 0.57837 0.58315 0.59660 0.59935 0.60364 0.61423 0.61603 0.62396 0.63207 0.64108 0.64386 0.65334 0.66122 0.66596 0.67426 0.67995 0.68780 0.69132 0.69727 0.73238 0.73746 0.77246 0.93424 0.94834 0.95834 0.96673 0.97007 0.97123 0.98554 0.98875 0.99879 1.00589 1.01396 1.01645 1.02597 1.03358 1.03929 1.04734 1.04881 1.05532 1.06079 1.06175 1.06714 1.07081 1.07456 1.07514 1.08025 1.08420 1.08983 1.09317 1.10078 1.10695 1.10901 1.11504 1.12195 1.12455 1.13001 1.13457 1.14147 1.14752 1.14855 1.16103 1.17175 1.17699 1.19327 1.20697 1.23011 1.24624 1.25349 1.26296 1.26860 1.28051 1.29370 1.29903 1.30103 1.30933 1.31704 1.32080 1.32844 1.33216 1.33491 1.34213 1.34835 1.35551 1.36416 1.36949 1.37029 1.38250 1.38872 1.39884 1.40719 1.41942 1.42143 1.42990 1.44099 1.44837 1.45054 1.45480 1.46535 1.48453 1.48596 1.49848 1.50683 1.51987 1.52765 1.54171 1.55441 1.55964 1.56755 1.57844 1.58567 1.59595 1.60779 1.60962 1.62401 1.63313 1.64237 1.64256 1.65306 1.67509 1.67787 1.68831 1.69137 1.69421 1.70602 1.71809 1.72481 1.73140 1.74567 1.74776 1.76162 1.76340 1.77593 1.78301 1.79456 1.80995 1.82788 1.83094 1.84193 1.84499 1.87101 1.89565 2.02479 2.03013 2.04489 2.05640 2.06228 2.06505 2.06875 2.17417 2.19785 2.20491 2.24798 2.25576 2.28963 2.30762 2.31438 2.33537 2.34637 2.34852 2.36011 2.36745 2.37193 2.37452 2.40204 2.41279 2.42384 2.44115 2.44933 2.45906 2.49488 2.52172 2.55536 2.55723 2.57197 2.58556 2.59357 2.60447 2.64862 2.68014 2.69135 2.69422 2.71383 2.72100 2.72386 2.72978 2.74015 2.75174 2.76334 2.77344 2.78015 2.78384 2.79762 2.80236 2.82127 2.83088 2.83860 2.86232 2.87700 2.89680 2.93951 2.96583 3.06290 3.07195 3.08005 3.08114 3.08491 3.08952 3.09102 3.09798 3.10016 3.10889 3.10932 3.11531 3.11688 3.12587 3.13338 3.14070 3.14597 3.14715 3.15346 3.15601 3.15824 3.16354 3.16856 3.17454 3.17833 3.18401 3.18858 3.19280 3.19687 3.21158 3.30191 3.30637 3.30928 3.31163 3.31882 3.31899 3.32911 3.33280 3.33865 3.35356 3.35889 3.37234 3.38413 3.39418 3.39496 3.68037 3.68982 3.69819 3.70656 3.71901 3.73013 3.73465 3.73786 3.74402 3.74553 3.75780 3.75994 3.76681 3.78603 3.84077 3.91151 3.91514 3.92019 3.92324 3.92806 3.93032 3.93468 3.94218 3.95203 3.95446 3.96653 3.96895 3.97721 3.98568 4.01288 5.00383 5.01394 5.01735 5.01960 5.02769 5.03441 5.04018 5.04740 5.04959 5.05712 5.06435 5.07140 5.08703 5.13038 5.22608 5.38726 5.39791 5.40700 5.42308 5.43410 5.44451 5.44856 5.45351 5.45924 5.46731 5.48724 5.50856 5.52225 5.55299 5.58180 5.65108 5.66573 5.67238 5.67490 5.67708 5.67805 5.67960 5.70100 5.71571 5.73462 5.75393 5.76173 5.77905 5.79762 5.80278 49.88137 49.89829 49.90317 49.90586 49.92118 49.92255 49.92650 49.92810 49.93659 49.94527 49.95567 49.96098 49.96587 49.97518 50.00136 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 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 -0.751301 0.444889 0.311910 -0.760714 0.345798 -0.693408 0.314699 0.428693 0.368137 -0.796263 0.342623 -0.749619 0.439344 -0.769373 0.391234 0.379788 -0.709196 0.362573 0.354256 -0.759016 0.390062 0.377683 -0.781001 0.352225 0.416052 -0.737797 0.380799 0.367612 -0.824446 0.454444 0.411056 -0.763996 0.357543 0.386962 -0.878615 0.438459 0.435585 -0.736924 0.387262 0.346015 -0.770346 0.381740 0.348411 0.384132 0.382031 -0.00000 0.7193 1.3259 0.8519 1.7324 -96.3588 -106.2845 -106.6718 -18.7181 2.3583 -1.4418 6.7463 -3.1795 -3.5668 -18.7181 2.3583 -1.4418 -99.3576 34.8907 -4.1089 27.3022 -16.3500 -30.1446 53.0338 20.6914 16.3231 -27.9435 -3105.4098 -2636.7307 -1125.7338 -329.4617 11.3609 -483.3766 -28.4682 -6.1058 -54.7157 -968.4498 -715.5644 -658.9597 103.6585 3.9711 181.3886 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CABRERA LAMSABHI 18-Jul-2024 0 Wavefunction 15-agua/ CONF15 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2298044 RMSD=1.162e-09 Dipole=-0.2630166,-0.5107641,-0.3667293 Quadrupole=13.4760958,-11.2474856,-2.2286102,-6.9171681,-3.4990904,0.3862655 PG=C01 [X(H30O15)] 0 1.6148736015 2.7022398238 -0.2881200752 0 -1.7254002327 3.5990213616 0.4922698221 0 -0.0805968143 4.3716522723 1.7822177274 0 3.7002233593 -0.919966854 0.0706602377 0 4.656174379 -1.0524051582 0.0432602596 0 2.7512848678 0.183713658 -2.2545444415 0 3.0745027811 1.0930974373 -2.2864984313 0 3.4559777599 -0.5231631333 -0.7992526629 0 1.8206930687 0.2653087665 -1.9624793005 0 -2.5506416322 3.0917842378 0.2939784407 0 -3.2753736226 3.727511459 0.3344013594 0 -0.219184097 4.3816598946 0.8271335102 0 0.4707953832 3.7773913175 0.4577128698 0 -2.3980301623 1.1164866556 -1.683088006 0 -2.4819235455 1.8588359751 -1.0503014999 0 -2.8387391039 0.3647086843 -1.2361316189 0 -1.8133129743 -3.1498616675 -0.2794329608 0 -1.177060746 -2.9206780455 -0.9875151205 0 -1.2657104465 -3.132707974 0.5305272612 0 -2.625361539 0.7358459761 1.8037002295 0 -2.6295774126 1.5950686825 1.3339381111 0 -2.9981813139 0.1052014805 1.153658903 0 -3.4729653981 -1.0082456955 -0.2068913989 0 -4.3846385721 -1.3120982846 -0.2919298252 0 -2.9042245917 -1.8187870638 -0.2306287368 0 2.0544400257 -3.1835167689 -0.0877262559 0 2.6803939137 -2.4357614023 0.0069509778 0 1.4815050707 -2.9292453021 -0.8400819097 0 0.1744247701 0.3232165681 -1.1783118115 0 -0.7301334969 0.6371776339 -1.4226629657 0 0.1249917189 0.1248878426 -0.2123772923 0 0.0947911347 -2.8927358371 1.7667266784 0 0.2529537666 -3.3793679023 2.5846556129 0 0.8755595072 -3.059006495 1.1812551906 0 -0.026867829 -0.1428423937 1.529920797 0 -0.0354994696 -1.1082624277 1.7026645572 0 -0.9409587494 0.1823926936 1.7025247554 0 0.2105326416 -2.3087870823 -2.0069557451 0 0.1974342436 -1.3416110653 -1.8207258635 0 0.2939991704 -2.3998076749 -2.9639489852 0 2.496117881 0.9997461193 1.7365078663 0 3.0031516887 0.3445189389 1.2156589212 0 1.0763971801 2.0295918766 -0.7434592281 0 1.5961894838 0.6152172474 1.7834411144 0 2.0191801065 2.1906859621 0.4480418845 Gaussian 16 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(H30O15)] 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 0 239.99100000000004 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/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6149,2.7022,-.2881;-1.7254,3.599,.4923;-.0806,4.3717,1.7822;3.7002,-.92,.0707;4.6562,-1.0524,.0433;2.7513,.1837,-2.2545;3.0745,1.0931,-2.2865;3.456,-.5232,-.7993;1.8207,.2653,-1.9625;-2.5506,3.0918,.294;-3.2754,3.7275,.3344;-.2192,4.3817,.8271;.4708,3.7774,.4577;-2.398,1.1165,-1.6831;-2.4819,1.8588,-1.0503;-2.8387,.3647,-1.2361;-1.8133,-3.1499,-.2794;-1.1771,-2.9207,-.9875;-1.2657,-3.1327,.5305;-2.6254,.7358,1.8037;-2.6296,1.5951,1.3339;-2.9982,.1052,1.1537;-3.473,-1.0082,-.2069;-4.3846,-1.3121,-.2919;-2.9042,-1.8188,-.2306;2.0544,-3.1835,-.0877;2.6804,-2.4358,.007;1.4815,-2.9292,-.8401;.1744,.3232,-1.1783;-.7301,.6372,-1.4227;.125,.1249,-.2124;.0948,-2.8927,1.7667;.253,-3.3794,2.5847;.8756,-3.059,1.1813;-.0269,-.1428,1.5299;-.0355,-1.1083,1.7027;-.941,.1824,1.7025;.2105,-2.3088,-2.007;.1974,-1.3416,-1.8207;.294,-2.3998,-2.9639;2.4961,.9997,1.7365;3.0032,.3445,1.2157;1.0764,2.0296,-.7435;1.5962,.6152,1.7834;2.0192,2.1907,.448; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF15/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 15-agua/ CONF15 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 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 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 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 945 A 855 A 855 1200 945 75 75 1457.0191995054 45 45 45 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) -0.0496717714 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.545512 0.000000 3.154022 2.228520 0.000000 4.194972 7.073641 6.724973 0.000000 4.843210 7.909606 7.408196 0.965470 0.000000 3.391346 6.264984 6.469454 2.743205 3.230557 0.000000 2.951842 6.086072 6.103935 3.162302 3.540147 0.965645 0.000000 3.748886 6.745896 6.567387 0.986842 1.558973 1.764693 2.229287 0.000000 2.963861 5.451074 5.873646 3.011838 3.714743 0.978755 1.536965 2.156140 0.000000 4.223991 0.988753 3.155002 7.430836 8.317173 6.562185 6.503527 7.095243 5.673547 0.000000 5.035199 1.563282 3.566187 8.386153 9.265086 7.455317 7.357322 8.041424 6.575135 0.964894 0.000000 2.725438 1.730128 0.965139 6.636358 7.342523 5.995263 5.599796 6.341075 5.374699 2.717302 3.164015 0.000000 1.738141 2.203698 1.552898 5.713509 6.404381 5.046929 4.638472 5.383869 4.473732 3.102571 3.748530 0.988779 0.000000 4.534749 3.368619 5.289135 6.664193 7.579325 5.264226 5.505749 6.143210 4.312794 2.798907 3.414300 4.659393 4.460224 0.000000 4.251588 2.445424 4.483724 6.870025 7.786119 5.625185 5.743554 6.402782 4.678024 1.825369 2.457420 3.874196 3.830602 0.979050 0.000000 5.118344 3.832450 5.724804 6.790886 7.734260 5.684918 6.049814 6.372020 4.716754 3.140251 3.737067 5.220635 5.046636 0.979369 1.547342 0.000000 6.782303 6.793429 7.989110 5.957691 6.808650 5.987432 6.776559 5.910599 5.263272 6.311149 7.057810 7.777503 7.331260 4.529224 5.111588 3.784042 0.000000 6.316744 6.707974 7.877292 5.376847 6.211246 5.164737 5.989453 5.220016 4.481919 6.299099 7.095689 7.585158 7.047570 4.274727 4.954832 3.690088 0.979144 0.000000 6.558549 6.747515 7.699782 5.456024 6.295539 5.906905 6.680607 5.556292 5.223743 6.360134 7.151211 7.592688 7.125323 4.923200 5.375286 4.222254 0.977854 1.535340 0.000000 5.120743 3.275294 4.437947 6.764478 7.701802 6.758885 7.024657 6.733733 5.845760 2.799158 3.395794 4.476084 4.544103 3.514863 3.070343 3.069829 4.483034 4.822720 4.293638 0.000000 4.676779 2.354096 3.795744 6.927312 7.858572 6.619880 6.774664 6.787591 5.695572 1.824254 2.442015 3.719131 3.891351 3.063511 2.403325 2.857060 5.077757 5.281185 4.985727 0.979264 0.000000 5.486676 3.776796 5.206725 6.862396 7.820627 6.684188 7.048980 6.772361 5.740862 3.139907 3.724131 5.110532 5.099325 3.070832 2.863424 2.409121 3.748747 4.130019 3.724756 0.979419 1.545339 0.000000 6.297651 4.976919 6.663934 7.179099 8.133108 6.659951 7.183992 6.971115 5.720739 4.232233 4.770685 6.380234 6.236768 2.801630 3.148597 1.829367 2.710392 3.088357 3.151048 2.793343 3.140494 1.821066 0.000000 7.218661 5.639647 7.425085 8.102483 9.050751 7.550544 8.087154 7.896522 6.617030 4.806351 5.198118 7.142982 7.073903 3.432194 3.774954 2.468401 3.160577 3.655123 3.703886 3.417718 3.765011 2.453717 0.964731 0.000000 6.392592 5.591499 7.095489 6.672135 7.604077 6.331748 6.960665 6.515685 5.446798 4.951156 5.587346 6.839141 6.571285 3.313865 3.791453 2.404782 1.721694 2.184064 2.233937 3.277561 3.765330 2.372090 0.990458 1.565924 0.000000 5.905549 7.786296 8.070666 2.803096 3.365682 4.064349 4.915746 3.089993 3.932395 7.793066 8.737701 7.952247 7.159586 6.392159 6.850581 6.152393 3.872647 3.364714 3.377605 6.390574 6.840762 6.155135 5.941230 6.708624 5.145023 0.000000 5.255612 7.487667 7.557481 1.828044 2.412198 3.461363 4.227065 2.215745 3.451597 7.615765 8.576965 7.453689 6.609749 6.423791 6.797858 6.312584 4.559096 4.012987 4.041238 6.437270 6.797373 6.325950 6.320392 7.160072 5.623617 0.979755 0.000000 5.660042 7.394435 7.913262 3.128796 3.792275 3.647404 4.561689 3.112787 3.402940 7.334650 8.265574 7.689037 6.905417 5.668280 6.219219 5.447155 3.349451 2.662664 3.076875 6.106458 6.488203 5.766321 5.351443 6.109605 4.564995 0.979259 1.548653 0.000000 2.920117 4.138970 5.021912 3.941661 4.844652 2.796059 3.198632 3.410078 1.824410 4.154346 5.077266 4.543974 3.833502 2.738905 3.070944 3.014004 4.101385 3.519342 4.115524 4.111139 3.973844 3.943482 4.002487 4.923920 3.868380 4.125653 3.911098 3.521557 0.000000 3.324263 3.664702 4.963815 4.927756 5.832318 3.608037 3.928019 4.388457 2.633705 3.505168 4.372149 4.398159 3.852140 1.754833 2.167918 2.134303 4.101453 3.612123 4.279466 3.743133 3.481995 3.473395 3.421790 4.293442 3.489897 4.912597 4.808165 4.236758 0.988183 0.000000 2.977957 3.998760 4.696348 3.735520 4.688602 3.327360 3.733500 3.443815 2.440897 4.027143 4.984009 4.395355 3.729528 3.084136 3.241096 3.144724 3.805983 3.401713 3.619101 3.464431 3.484275 3.408908 3.772177 4.733711 3.599216 3.831951 3.624239 3.400275 0.987323 1.567951 0.000000 6.151162 6.861505 7.266522 4.446077 5.211849 5.717702 6.418269 4.847340 5.182563 6.706846 7.565530 7.341543 6.807752 5.847157 6.095288 5.313540 2.809581 3.033848 1.853845 4.535108 5.267815 4.350857 4.491699 5.177043 3.759906 2.713627 3.160851 2.952924 4.361415 4.828353 3.608853 0.000000 6.862479 7.549164 7.799582 4.924682 5.591225 6.508077 7.189731 5.465172 6.034725 7.415063 8.247452 7.971534 7.469307 6.741963 6.937669 6.178599 3.539087 3.875015 2.566442 5.082281 5.883732 4.975928 5.224694 5.835718 4.508771 3.228829 3.664344 3.666166 5.279699 5.758272 4.485485 0.964797 0.000000 5.991461 7.181158 7.515988 3.713171 4.428829 5.083139 5.839575 4.124496 4.671982 7.096361 8.000265 7.529102 6.886485 6.029560 6.359065 5.600143 3.061356 2.989306 2.239177 5.200461 5.828354 5.001884 5.004222 5.735124 4.221176 1.736541 2.241618 2.114193 4.183130 4.797960 3.555664 0.989961 1.568376 0.000000 3.754342 4.238311 4.521858 4.077324 4.996834 4.706054 5.070612 4.207126 3.972018 4.284833 5.192465 4.582796 4.094573 4.187093 4.085531 3.976842 3.937932 3.921326 3.387154 2.756668 3.135736 3.005296 3.954874 4.865847 3.766631 4.024217 3.860852 3.956784 2.755404 3.133810 1.769278 2.762751 3.415533 3.072451 0.000000 4.605093 5.145808 5.480678 4.080995 4.976801 5.009478 5.516477 4.335014 4.331908 5.094186 5.979435 5.562332 5.067134 4.689817 4.729428 4.320222 3.355214 3.438761 2.643048 3.180932 3.764731 3.248290 3.933520 4.789047 3.531579 3.446741 3.466089 3.476038 3.223853 3.646471 2.283375 1.790370 2.453372 2.215242 0.980791 0.000000 4.104214 3.708560 4.277437 5.041701 5.967058 5.412122 5.732854 5.107813 4.589755 3.611044 4.459722 4.349841 4.057909 3.802363 3.572546 3.502929 3.974051 4.113527 3.531138 1.775883 2.232251 2.130581 3.387410 4.250916 3.405322 4.848377 4.779529 4.692065 3.092431 3.165134 2.192352 3.245507 3.858720 3.752083 0.985460 1.576594 0.000000 5.480599 6.700460 7.685757 4.292231 5.054267 3.567812 4.455703 3.896141 3.036538 6.487261 7.353257 7.278654 6.571445 4.317637 5.053077 4.127930 2.790644 1.827316 3.049092 5.642091 5.870936 5.110056 4.301139 5.005028 3.618999 2.801533 3.189382 1.833558 2.759601 3.147214 3.024996 3.820350 4.714959 3.342122 4.154175 3.906798 4.614342 0.000000 4.550906 5.784210 6.760169 4.003081 4.841327 3.006155 3.797667 3.511605 2.288505 5.628400 6.511603 6.319854 5.609830 3.577377 4.244452 3.531519 3.112629 2.253204 3.298062 5.041872 5.154414 4.599151 4.023360 4.830474 3.518010 3.137575 3.271491 2.265189 1.784622 2.221360 2.177763 3.909775 4.854165 3.524371 3.565696 3.538784 4.003976 0.985029 0.000000 5.910639 7.211752 8.277626 4.795951 5.466935 3.635394 4.515587 4.266827 3.230570 6.990254 7.820715 7.786139 7.063768 4.609984 5.431744 4.521278 3.494277 2.518256 3.896306 6.409795 6.555774 5.836799 4.871122 5.496585 4.247030 3.462082 3.810829 2.490238 3.258475 3.556359 3.738154 4.760457 5.634557 4.237390 5.039019 4.853240 5.474382 0.964929 1.560790 0.000000 2.788224 5.111318 4.243972 2.812511 3.426989 4.081607 4.065443 3.109769 3.831201 5.650424 6.535803 4.431384 3.667773 5.971595 5.769336 6.140078 6.313039 6.023476 5.716898 5.128714 5.175831 5.597075 6.590811 7.536842 6.401363 4.585041 3.850719 4.806790 3.787364 4.529957 3.191515 4.573696 4.992773 4.405450 2.777345 3.294531 3.533089 5.493980 4.839402 6.204884 0.000000 3.122101 5.785696 5.103753 1.842785 2.461382 3.483046 3.581978 2.240043 3.391909 6.264310 7.186177 5.180049 4.332658 6.178303 6.124850 6.335564 6.135497 5.743663 5.548306 5.672662 5.771092 6.006423 6.767105 7.719887 6.455132 3.878905 3.048788 4.154397 3.705839 4.580809 3.220455 4.386577 4.827533 4.013953 3.085012 3.403109 3.977352 5.022350 4.464831 5.686823 0.978616 0.000000 0.974549 3.440960 3.633583 4.030775 4.788783 2.914772 2.692660 3.490283 2.269952 3.919176 4.794020 3.110871 2.205532 3.713261 3.575606 4.282856 5.949158 5.444521 5.810151 4.675983 4.270672 4.889225 5.496641 6.418231 5.560429 5.344442 4.803676 4.976295 1.978476 2.379850 2.194338 5.611942 6.404003 5.444143 3.332405 4.131097 3.669429 4.600834 3.646654 5.016204 3.037503 3.223352 0.000000 2.940642 4.647921 4.113687 3.117269 3.895215 4.222057 4.356396 3.380093 3.768920 5.054512 5.959716 4.289079 3.608796 5.312427 5.119345 5.371142 5.482333 5.279363 4.879263 4.223323 4.361109 4.665296 5.682727 6.617553 5.498598 4.259301 3.693222 4.411263 3.298281 3.961233 2.527476 3.815784 4.289864 3.792342 1.809210 2.374724 2.575074 4.983669 4.333095 5.772676 0.979763 1.541167 2.942085 0.000000 0.983405 4.000906 3.308429 3.555908 4.199432 3.444980 3.129875 3.314379 3.091454 4.660363 5.514258 3.155052 2.217030 5.020694 4.755533 5.456190 6.613522 6.197001 6.255864 5.052340 4.769750 5.479147 6.389504 7.336617 6.385639 5.400958 4.694228 5.306793 3.087975 3.670375 2.879518 5.593155 6.221750 5.422614 3.286659 4.083974 3.790698 5.435391 4.576373 5.974158 1.818228 2.228400 1.527896 2.108154 0.000000 H30O15 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 0 239.99100000000004 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/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1293,-2.9296,.4314;-3.9401,-.8269,-.0673;-3.6921,-2.6111,-1.3793;2.9528,-2.3869,-.3689;3.6384,-3.0654,-.41;1.7546,-2.2887,2.0969;1.2357,-3.0978,2.1898;2.5842,-2.4284,.5456;1.0964,-1.6012,1.8689;-4.0178,.138,.1341;-4.9622,.327,.193;-3.6824,-2.5009,-.4205;-2.749,-2.6792,-.1475;-2.1566,1.2301,1.9165;-2.8604,.8415,1.3578;-1.8772,2.034,1.4319;1.4153,3.3491,.1095;1.6944,2.7092,.7961;1.647,2.8984,-.7268;-2.3638,1.6191,-1.5706;-2.9947,1.1034,-1.0274;-2.0226,2.3026,-.9578;-1.2865,3.3652,.3249;-1.589,4.2744,.4367;-.3002,3.4062,.2432;3.7608,.2966,-.3135;3.5391,-.6555,-.3788;3.2934,.6021,.491;-.0283,-.3341,1.192;-.7972,.1951,1.5163;-.0042,-.1807,.2169;2.1492,1.6641,-2.0155;2.5421,1.8288,-2.8812;2.8148,1.1489,-1.4944;-.0697,.0912,-1.5301;.6688,.6836,-1.7866;-.8975,.6184,-1.6188;2.1589,1.242,1.7814;1.3678,.6635,1.6824;2.3828,1.2374,2.72;.5325,-2.6081,-1.7844;1.4116,-2.6092,-1.3544;-.8757,-2.0902,.8567;.2867,-1.6601,-1.8116;-.5591,-2.9446,-.3698; 0.3134816 0.2638657 0.1939410 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= 855 RedAO= T EigKep= 4.38D-05 NBF= 855 NBsUse= 855 1.00D-06 EigRej= -1.00D+00 NBFU= 855 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= 938 938 938 938 938 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.24151003522 -1147.26935498084 -0.027844945620 -1147.26946417245 -0.000109191612 -1147.26948334567 -0.000019173214 -1147.26949365704 -0.000010311376 -1147.26949373791 -0.000000080862 -1147.26949376766 -0.000000029755 -1147.26949376805 -0.000000000387 -1147.26949377 8 1.143211577884e+03 -5.625744521744e+03 1.878279124204e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15097683824 LenY= 15096789854 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. PT3704.400S Thu Jul 18 14:48:24 2024 -19.13009 -19.12933 -19.12759 -19.12747 -19.12704 -19.12636 -19.12237 -19.12053 -19.11614 -19.11596 -19.11574 -19.11419 -19.11353 -19.11183 -19.11110 -1.02942 -1.02298 -1.02186 -1.01810 -1.01662 -1.01418 -1.01093 -1.00950 -1.00424 -1.00007 -0.99830 -0.99363 -0.99219 -0.99104 -0.98594 -0.54415 -0.54223 -0.53885 -0.53741 -0.53548 -0.53274 -0.52926 -0.52847 -0.52804 -0.52670 -0.52255 -0.52104 -0.52021 -0.51810 -0.51596 -0.44773 -0.43818 -0.43434 -0.43161 -0.41995 -0.40919 -0.40533 -0.39967 -0.39656 -0.39367 -0.39015 -0.38432 -0.37874 -0.37267 -0.36158 -0.33049 -0.32986 -0.32930 -0.32831 -0.32627 -0.32567 -0.32426 -0.32331 -0.32134 -0.31841 -0.31731 -0.31618 -0.31576 -0.31295 -0.31134 -0.00243 0.02381 0.02883 0.04062 0.05408 0.06084 0.06680 0.07536 0.07717 0.09448 0.09896 0.10027 0.10790 0.11226 0.11845 0.12145 0.12602 0.12877 0.13166 0.13808 0.14649 0.14841 0.15151 0.15807 0.15927 0.16596 0.16881 0.17204 0.17621 0.18019 0.18549 0.18649 0.19160 0.19786 0.19984 0.20153 0.20242 0.21133 0.21417 0.21580 0.22104 0.22436 0.22794 0.23196 0.23589 0.24088 0.24384 0.24902 0.25098 0.25566 0.25758 0.26299 0.26485 0.26776 0.27138 0.27405 0.27545 0.27585 0.28133 0.28623 0.28815 0.28866 0.29027 0.29319 0.29555 0.29992 0.30070 0.30707 0.31039 0.31446 0.31812 0.33400 0.34868 0.35717 0.36875 0.37466 0.37933 0.39560 0.40909 0.41648 0.42969 0.43884 0.44605 0.45602 0.45963 0.47144 0.47447 0.48009 0.48542 0.49286 0.49819 0.50499 0.50743 0.51659 0.52086 0.52405 0.53003 0.53349 0.53629 0.53978 0.54687 0.55049 0.55790 0.56587 0.57070 0.57157 0.57630 0.58078 0.58722 0.59364 0.59612 0.60831 0.60985 0.61790 0.62401 0.62673 0.63432 0.63543 0.64012 0.64307 0.65498 0.66038 0.66697 0.67121 0.68752 0.69178 0.69836 0.70317 0.70707 0.71392 0.71721 0.72652 0.73145 0.73965 0.74342 0.75663 0.75968 0.76282 0.77226 0.77799 0.79015 0.79776 0.80195 0.80741 0.81723 0.82437 0.82625 0.83022 0.83271 0.83784 0.84675 0.84851 0.85506 0.85726 0.86141 0.86778 0.87101 0.87763 0.87969 0.88704 0.89131 0.89793 0.90595 0.90724 0.91346 0.91794 0.92354 0.92410 0.93092 0.93504 0.94109 0.94300 0.95033 0.95336 0.96114 0.96302 0.96901 0.97395 0.98284 0.98522 0.98850 0.99596 0.99781 0.99887 1.00180 1.00661 1.00994 1.01601 1.02429 1.02804 1.02874 1.03351 1.04304 1.04588 1.05178 1.05282 1.06033 1.06217 1.06488 1.07261 1.07422 1.07539 1.08075 1.08474 1.08895 1.08922 1.10176 1.10723 1.11348 1.11531 1.11868 1.12570 1.12692 1.13281 1.13948 1.14051 1.14587 1.15042 1.16198 1.16571 1.16797 1.17134 1.18248 1.18352 1.19305 1.19651 1.20807 1.21535 1.22016 1.22862 1.23484 1.23851 1.24593 1.25315 1.26635 1.26700 1.27259 1.27579 1.28153 1.28570 1.29435 1.29787 1.30860 1.31426 1.32512 1.32641 1.33609 1.34067 1.34809 1.35107 1.35880 1.36787 1.37633 1.38797 1.40266 1.40756 1.41299 1.41823 1.42218 1.43024 1.43574 1.43949 1.44456 1.44989 1.45718 1.47097 1.47846 1.48588 1.49644 1.50037 1.51026 1.52329 1.53049 1.53424 1.53731 1.54695 1.55556 1.55694 1.56153 1.56360 1.56490 1.57543 1.57850 1.58581 1.59780 1.59995 1.60917 1.61815 1.62858 1.63047 1.64718 1.65741 1.66834 1.67939 1.68388 1.70669 1.72324 1.73466 1.74012 1.75690 1.77244 1.78555 1.80448 1.81906 1.82552 1.84260 1.84665 1.87272 1.88646 1.89868 1.92166 1.93328 1.96015 1.97978 1.99483 2.00439 2.02393 2.04758 2.06367 2.07145 2.08866 2.11033 2.12455 2.15899 2.16213 2.17051 2.19443 2.20244 2.22658 2.23552 2.24528 2.25305 2.25482 2.26438 2.28739 2.29317 2.30468 2.31332 2.32320 2.33643 2.35357 2.37737 2.39780 2.41073 2.44247 2.70699 2.72212 2.72652 2.73132 2.74203 2.74812 2.76286 2.77152 2.77618 2.78362 2.79590 2.80275 2.80747 2.81977 2.82399 2.84795 2.86383 2.87548 2.88075 2.89713 2.90182 2.91829 2.93735 2.97109 2.99524 3.01701 3.03709 3.07053 3.10570 3.11051 3.12077 3.12948 3.14364 3.15329 3.16519 3.17516 3.18219 3.18897 3.20558 3.21002 3.21061 3.23509 3.23955 3.24357 3.24885 3.26784 3.27324 3.27834 3.29924 3.30143 3.31184 3.31636 3.32035 3.33044 3.33512 3.34286 3.34834 3.35880 3.36684 3.37436 3.38153 3.39700 3.40246 3.40729 3.41039 3.42223 3.42773 3.43006 3.43421 3.43572 3.44478 3.44852 3.46476 3.46645 3.47187 3.47686 3.48101 3.48393 3.49604 3.50246 3.50426 3.50787 3.51917 3.52570 3.52895 3.53386 3.53991 3.55119 3.55509 3.56006 3.56670 3.57108 3.58020 3.58794 3.59251 3.61089 3.61325 3.61887 3.62998 3.63303 3.64378 3.66286 3.66841 3.69400 3.79474 3.81264 3.83233 3.84215 3.84423 3.85821 3.85935 3.90322 3.92614 3.92898 3.97695 3.98512 4.00586 4.00596 4.01020 4.02456 4.02764 4.03491 4.04208 4.04921 4.05958 4.07151 4.09062 4.12597 4.13532 4.14689 4.15058 4.15378 4.16767 4.17323 4.17790 4.18464 4.19696 4.20529 4.21289 4.22468 4.23312 4.23538 4.24356 4.24602 4.25480 4.26163 4.27502 4.28630 4.29983 4.31092 4.31977 4.35240 4.35533 4.36871 4.37546 4.37689 4.38745 4.40067 4.40504 4.41221 4.41872 4.42701 4.45088 4.47418 4.49185 4.64146 4.64465 4.64636 4.65212 4.66132 4.66367 4.66921 4.68265 4.74454 4.75656 4.75936 4.78268 4.79704 4.81826 4.82154 4.82346 4.84793 4.85642 4.86442 4.86696 4.88088 4.88795 4.89030 4.89654 4.91991 4.93309 4.93777 4.94264 4.95864 5.01965 5.03066 5.03221 5.04479 5.05538 5.05672 5.05993 5.06892 5.08273 5.09725 5.13517 5.15377 5.16144 5.16580 5.17354 5.18082 5.19061 5.20925 5.21286 5.21427 5.22242 5.23615 5.24581 5.25182 5.25806 5.27523 5.28253 5.28674 5.28817 5.29060 5.29345 5.29516 5.30427 5.30521 5.31315 5.32622 5.32842 5.33757 5.34224 5.34428 5.34608 5.35915 5.36882 5.37576 5.38004 5.38291 5.39008 5.39792 5.40364 5.40786 5.41344 5.42143 5.42636 5.43035 5.43707 5.43918 5.44552 5.45075 5.45693 5.45737 5.46114 5.47384 5.47936 5.48225 5.48836 5.49534 5.49983 5.50613 5.52607 5.53094 5.55974 5.56439 5.56657 5.56987 5.57471 5.57891 5.58182 5.58551 5.58702 5.59042 5.59552 5.59730 5.60276 5.60846 5.61210 5.61551 5.61778 5.62458 5.63029 5.63522 5.64157 5.65161 5.66635 5.68498 5.69504 5.70074 5.70793 5.71271 5.72162 5.73876 5.74111 5.74858 5.75927 5.78052 5.78121 5.80951 5.82148 5.82575 5.84745 5.86837 5.87310 5.89330 5.90992 5.91542 5.95619 5.96706 5.97597 5.97776 6.00320 6.02855 6.06376 6.93742 6.93993 6.95104 6.96188 6.97085 6.97649 6.98099 6.99486 6.99682 7.00519 7.01066 7.01605 7.01848 7.02343 7.02967 7.03244 7.04156 7.04941 7.05900 7.06511 7.07134 7.08037 7.09881 7.10531 7.11107 7.13283 7.14142 7.15611 7.15689 7.20360 14.37043 14.37445 14.37677 14.37838 14.38171 14.38520 14.38827 14.38943 14.39117 14.39718 14.39894 14.39983 14.40371 14.40493 14.40705 14.41465 14.41538 14.41788 14.41968 14.42328 14.42717 14.43320 14.43467 14.44296 14.44486 14.44759 14.45192 14.45351 14.45793 14.46201 14.46495 14.46904 14.47340 14.48061 14.48116 14.48612 14.49091 14.49629 14.49700 14.50003 14.51055 14.52063 14.53232 14.58241 14.64917 14.66875 14.67015 14.67355 14.67897 14.68375 14.68736 14.68888 14.69263 14.69493 14.70241 14.70671 14.71267 14.72097 14.72882 14.80314 15.05489 15.05908 15.05979 15.06223 15.06629 15.07092 15.07562 15.08071 15.08187 15.08360 15.08824 15.09030 15.09128 15.09787 15.09891 50.02507 50.02541 50.02852 50.03527 50.03573 50.04785 50.05145 50.05679 50.06408 50.06904 50.07901 50.09788 50.11355 50.12695 50.16290 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 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 -0.827567 0.500087 0.289515 -0.775746 0.302763 -0.747768 0.289549 0.493150 0.429411 -0.786502 0.294080 -0.818640 0.523868 -0.866174 0.426215 0.414165 -0.795382 0.396186 0.377916 -0.861789 0.432327 0.427833 -0.775482 0.305063 0.475685 -0.859732 0.429631 0.418535 -0.929114 0.500679 0.499677 -0.768683 0.318482 0.462056 -0.914727 0.442502 0.465796 -0.743388 0.452503 0.312360 -0.849660 0.407093 0.394844 0.428182 0.410199 -0.00000 0.7527 1.2992 0.8536 1.7271 -95.0253 -104.7799 -105.2968 -17.8536 2.2095 -1.4310 6.6753 -3.0792 -3.5962 -17.8536 2.2095 -1.4310 -96.7552 34.2102 -3.8390 26.8413 -17.1509 -29.1225 51.8899 20.2841 15.5870 -26.8485 -3069.9075 -2605.7627 -1113.3526 -315.8140 7.9103 -468.8478 -26.5858 -4.0922 -53.3941 -959.1609 -708.4521 -651.0246 100.2607 2.5753 176.7242 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CABRERA LAMSABHI 18-Jul-2024 0 Single Point 15-agua/ CONF15 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2694938 RMSD=7.093e-09 Dipole=-0.24674,-0.5146862,-0.3687089 Quadrupole=12.8950473,-10.6218966,-2.2731507,-6.7006267,-3.3727597,0.3479071 PG=C01 [X(H30O15)] 0 1.6148736015 2.7022398238 -0.2881200752 0 -1.7254002327 3.5990213616 0.4922698221 0 -0.0805968143 4.3716522723 1.7822177274 0 3.7002233593 -0.919966854 0.0706602377 0 4.656174379 -1.0524051582 0.0432602596 0 2.7512848678 0.183713658 -2.2545444415 0 3.0745027811 1.0930974373 -2.2864984313 0 3.4559777599 -0.5231631333 -0.7992526629 0 1.8206930687 0.2653087665 -1.9624793005 0 -2.5506416322 3.0917842378 0.2939784407 0 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1.1812551906 0 -0.026867829 -0.1428423937 1.529920797 0 -0.0354994696 -1.1082624277 1.7026645572 0 -0.9409587494 0.1823926936 1.7025247554 0 0.2105326416 -2.3087870823 -2.0069557451 0 0.1974342436 -1.3416110653 -1.8207258635 0 0.2939991704 -2.3998076749 -2.9639489852 0 2.496117881 0.9997461193 1.7365078663 0 3.0031516887 0.3445189389 1.2156589212 0 1.0763971801 2.0295918766 -0.7434592281 0 1.5961894838 0.6152172474 1.7834411144 0 2.0191801065 2.1906859621 0.4480418845