Gaussian 16 GINC-CABRERA LAMSABHI Optimization 15-agua/ CONF720 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:-.4882,-.5297,1.5909;-.5799,3.4772,-.2452;2.8315,1.6634,1.6293;3.4931,.0999,-1.2965;4.1559,.3384,-1.9516;1.6533,2.0544,-1.0858;1.8597,2.2832,-.1527;2.8317,.8356,-1.2966;.8574,1.4864,-1.0343;-1.3386,3.4594,.3479;-1.0156,2.955,1.1246;2.3264,2.498,1.5473;1.4599,2.3166,1.9553;-2.9447,-2.5366,-2.4535;-1.9785,-2.3779,-2.4252;-3.0524,-3.4268,-2.1054;-2.7501,-1.939,1.7295;-3.2119,-1.576,.9331;-3.2368,-1.5816,2.4787;-2.8603,1.691,-1.0005;-2.3867,2.3889,-.4857;-2.9733,2.0518,-1.8854;-3.9464,-.9464,-.4525;-3.5804,-.0604,-.5993;-3.5946,-1.4935,-1.1882;2.2425,-2.3644,-1.0187;2.7,-1.5262,-1.2266;1.383,-2.298,-1.4738;-.4746,.2893,-.9636;-.4716,-.0196,-.0235;-1.3412,.7327,-1.0758;1.8312,-1.8921,1.5774;1.9391,-2.7108,2.0718;1.9604,-2.1319,.623;-.2839,1.987,2.4099;-.3974,1.0292,2.1977;-.5877,2.103,3.3154;-.2444,-1.9691,-2.3198;-.3486,-1.0973,-1.8562;.0237,-1.7425,-3.2169;3.8126,.1349,1.5213;3.8814,.1382,.5499;-1.2945,-1.0953,1.6909;3.1653,-.572,1.6921;.3062,-1.1049,1.6669; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6372123/Gau-138595.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6372123/" chk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF720/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/ CONF720 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 1 1 1 1 2 3 3 4 4 4 4 6 6 6 7 9 10 10 11 12 13 14 14 14 15 17 17 17 18 20 20 20 23 23 26 26 26 28 29 29 29 32 32 32 32 35 35 38 38 41 41 30 36 43 45 10 12 41 5 8 27 42 7 8 9 12 29 11 21 35 13 35 15 16 25 38 18 19 43 23 21 22 31 24 25 27 28 34 38 30 31 39 33 34 44 45 36 37 39 40 42 44 1.6932 1.6753 0.9899 0.9837 0.9632 0.9789 1.8195 0.9619 0.9893 1.8106 1.8872 0.9827 1.7084 0.9791 1.7759 1.7922 0.9808 1.7145 1.7676 0.9748 1.8321 0.9796 0.962 1.764 1.7847 0.9896 0.9622 1.6829 1.6898 0.9882 0.9623 1.7977 0.9698 0.982 0.9773 0.9749 1.6819 1.8634 0.9895 0.9799 1.6539 0.9625 0.9926 1.8804 1.7184 0.9876 0.9621 0.9929 0.9634 0.9738 0.9736 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30 30 30 36 36 43 5 5 5 8 8 27 7 7 8 2 2 11 3 3 7 15 15 16 18 18 19 21 21 22 18 18 24 27 27 28 9 9 9 30 30 31 33 33 33 34 34 44 11 11 11 13 13 36 15 15 15 28 28 39 3 3 42 4 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 10 10 10 12 12 12 14 14 14 17 17 17 20 20 20 23 23 23 26 26 26 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 42 36 43 45 43 45 45 8 27 42 27 42 42 8 9 9 11 21 21 7 13 13 16 25 25 19 43 43 22 31 31 24 25 25 28 34 34 30 31 39 31 39 39 34 44 45 44 45 45 13 36 37 36 37 37 28 39 40 39 40 40 42 44 44 41 93.6957 106.0519 104.0002 122.6292 118.1815 108.4143 106.0401 123.4208 121.2973 112.024 97.0397 94.0451 97.9567 104.823 98.8207 103.7514 101.1638 105.3791 96.471 105.3625 98.31 104.4763 104.2924 104.2596 104.7405 101.6092 105.6105 105.7009 89.6136 105.1039 107.4853 104.5382 105.0926 104.7722 99.6445 107.3601 104.1092 110.5197 118.8241 104.6344 104.5224 112.6384 105.8916 119.0934 117.5434 97.809 106.0402 107.7521 96.6054 109.1041 119.1898 103.3241 120.8238 106.4342 146.6123 97.2793 105.6175 91.985 102.7861 104.9191 95.4182 103.9474 102.9677 164.0178 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 12 6 4 6 10 12 14 17 10 14 4 26 1 20 26 1 29 1 32 1 12 6 4 6 10 12 14 17 10 14 4 26 1 20 26 1 29 1 32 1 3 7 8 9 11 13 15 18 21 25 27 28 30 31 34 36 39 43 44 45 3 7 8 9 11 13 15 18 21 25 27 28 30 31 34 36 39 43 44 45 41 12 6 29 35 35 38 23 20 23 26 38 29 29 32 35 38 17 41 32 41 12 6 29 35 35 38 23 20 23 26 38 29 29 32 35 38 17 41 32 1 1 1 2 4 2 10 2 1 1 1 1 2 2 2 3 4 15 2 3 1 1 1 2 4 2 10 2 1 1 1 1 2 2 2 3 4 15 2 3 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 181.4299 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.0824 173.8702 186.3495 173.6333 170.487 175.7082 178.6593 174.0994 178.7556 171.587 176.897 179.321 172.443 175.397 174.6519 178.4933 176.4047 172.8921 171.3237 171.7746 173.4409 175.6578 181.2619 179.3598 175.5283 180.1537 178.384 186.9733 182.5993 186.2565 174.5132 180.7612 172.7465 184.4082 172.071 175.0626 185.7824 191.9723 187.4609 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 30 30 36 36 45 45 36 36 36 43 43 43 45 45 45 30 30 30 36 36 36 43 43 43 30 30 30 43 43 43 45 45 45 5 5 27 27 42 42 5 5 8 8 42 42 8 8 9 9 7 7 7 8 8 8 2 2 11 11 2 2 2 21 21 21 3 3 3 7 7 7 7 7 13 13 5 8 27 15 15 16 16 16 16 16 25 25 25 19 19 43 43 21 21 21 22 22 22 27 27 27 28 28 28 27 27 27 34 34 34 9 9 9 30 30 30 31 31 31 33 33 34 34 45 45 3 44 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 4 4 4 14 14 14 14 14 14 14 14 14 14 17 17 17 17 20 20 20 20 20 20 26 26 26 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 41 41 17 17 17 17 17 17 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 35 35 35 35 35 35 35 35 35 6 6 6 6 6 6 26 26 26 26 26 26 12 12 12 12 29 29 29 29 29 29 20 20 20 20 35 35 35 35 35 35 35 35 35 35 35 35 41 41 41 41 42 42 42 23 23 23 23 38 38 38 38 38 38 23 23 23 23 29 29 29 29 29 29 32 32 32 32 32 32 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 41 41 41 41 41 41 42 42 18 19 18 19 18 19 9 31 39 9 31 39 9 31 39 33 34 44 33 34 44 33 34 44 11 13 37 11 13 37 11 13 37 7 9 7 9 7 9 28 34 28 34 28 34 3 13 3 13 30 31 39 30 31 39 22 31 22 31 13 36 37 13 36 37 11 36 37 11 36 37 42 44 42 44 41 41 41 18 24 18 24 28 39 40 28 39 40 24 25 24 25 9 30 39 9 30 39 33 44 45 33 44 45 15 39 40 15 39 40 15 28 40 15 28 40 15 28 40 3 42 3 42 3 42 4 4 -19.5562 -127.8516 82.6839 -25.6116 -130.4078 121.2968 46.8017 -69.0474 172.4235 172.1931 56.3439 -62.1851 -73.4572 170.6936 52.1646 -142.8537 -23.9412 78.1853 119.1975 -121.8901 -19.7636 -31.1027 87.8097 -170.0638 27.428 -72.1949 158.6276 -82.6251 177.752 48.5745 133.5655 33.9426 -95.2349 -116.0209 138.0974 104.2557 -1.626 8.8729 -97.0088 -97.44 153.4451 33.5895 -75.5254 131.4184 22.3036 -15.7495 -121.9743 84.2951 -21.9297 -17.1261 95.5235 -131.5997 82.4704 -164.88 -32.0032 -56.6062 47.3835 -163.2181 -59.2285 20.4854 -85.2496 151.268 125.033 19.298 -104.1844 -139.384 -28.9031 91.2995 -42.0905 68.3904 -171.407 20.2115 -83.933 119.55 15.4055 167.1574 53.5233 -59.277 -61.7839 51.0649 47.1884 160.0372 -26.5152 -129.2177 123.4426 82.3605 -20.342 -127.6816 83.1356 -165.8893 -26.5149 84.4602 -34.0302 74.3526 -172.8218 71.3148 179.6976 -67.4768 -142.679 -19.7933 89.9675 109.1887 -127.9256 -18.1647 -155.7857 -51.9488 53.3429 -52.1451 51.6918 156.9835 -158.3017 54.285 -49.0209 87.4091 -60.0041 -163.3101 -25.1238 -172.537 84.157 -139.545 123.9397 108.9708 12.4555 0.9755 -95.5398 -62.483 43.1985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1444.3579854989 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= 6.82D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Berny optimization. local minimum Step number 30 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00039 0.00162 0.00208 0.00254 0.00281 0.00297 0.00314 0.00365 0.00377 0.00408 0.00416 0.00436 0.00485 0.00613 0.00676 0.00721 0.00784 0.00866 0.01020 0.01043 0.01128 0.01299 0.01387 0.01526 0.01713 0.01903 0.02058 0.02322 0.02588 0.02722 0.02994 0.03085 0.03168 0.03260 0.03340 0.03412 0.03655 0.03808 0.03817 0.03936 0.03941 0.03966 0.04057 0.04184 0.04314 0.04471 0.04514 0.04526 0.04651 0.04755 0.04857 0.04887 0.04926 0.05048 0.05121 0.05199 0.05274 0.05368 0.05556 0.05570 0.05709 0.05780 0.05917 0.05949 0.06100 0.06201 0.06249 0.06308 0.06373 0.06438 0.06556 0.06633 0.06725 0.06789 0.06942 0.07001 0.07076 0.07198 0.07343 0.07379 0.07475 0.07601 0.07617 0.07921 0.08022 0.08125 0.08553 0.08766 0.08929 0.09022 0.09237 0.09459 0.09538 0.10432 0.10842 0.12128 0.12956 0.13993 0.36269 0.38969 0.40459 0.42251 0.44569 0.45183 0.46575 0.46889 0.47374 0.48113 0.48504 0.48783 0.49163 0.49664 0.49928 0.50051 0.50294 0.50659 0.50979 0.51023 0.51744 0.53852 0.54706 0.54868 0.54950 0.54997 0.55021 0.55048 0.55087 0.55399 0.95814 -1.50817515e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 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 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 3.29375 3.22924 1.86146 1.85693 1.82796 1.85542 3.44293 1.82328 1.86727 3.44661 3.50601 1.85828 3.33793 1.85733 3.42592 3.37913 1.85641 3.33463 3.37379 1.84872 3.44651 1.85646 1.82393 3.41533 3.40493 1.86860 1.82390 3.31867 3.28579 1.86543 1.82378 3.46624 1.84302 1.85562 1.85116 1.84926 3.27787 3.50932 1.86627 1.85029 3.20478 1.82339 1.87179 3.51245 3.33742 1.86788 1.82296 1.87463 1.82521 1.84817 1.84770 1.68029 1.87798 1.85438 2.02911 2.10419 1.88513 1.85735 2.14844 2.16350 1.97180 1.71654 1.55868 1.69825 1.82990 1.71048 1.81587 1.79257 1.85170 1.68120 1.83719 1.74674 1.83449 1.86793 1.88133 1.83693 1.73909 1.93450 1.85165 1.55159 1.99933 1.91685 1.80508 1.84677 1.83054 1.77553 1.90175 1.81689 1.89099 2.06785 1.82988 1.84411 1.98974 1.85939 2.11814 2.10435 1.67728 1.85930 1.78581 1.57218 1.89744 2.17438 1.77833 2.13206 1.86272 2.47008 1.67665 1.87953 1.61070 1.85058 1.84164 1.68395 1.88772 1.80700 2.91742 3.16188 3.08844 2.97547 3.22238 3.02701 2.99952 3.02252 3.12125 3.00949 3.14024 3.03717 3.06098 3.13217 2.98447 2.99770 3.05195 3.12159 3.07308 3.03225 2.97609 2.99088 3.02545 3.06223 3.16718 3.13929 3.04190 3.17875 3.06243 3.25146 3.23351 3.22355 3.06719 3.12634 2.99096 3.24073 2.98615 3.02357 3.27685 3.33221 3.27977 -0.28619 -2.19186 1.51520 -0.39047 -2.27737 2.10015 0.81062 -1.17222 2.99816 2.90756 0.92472 -1.18808 -1.35819 2.94215 0.82935 -2.49630 -0.36233 1.36030 1.99788 -2.15133 -0.42871 -0.49321 1.64077 -2.91979 0.36728 -1.23994 2.76971 -1.58319 3.09278 0.81924 2.30079 0.69357 -1.57997 -2.02232 2.41939 1.79693 -0.04455 0.22306 -1.61841 -1.72200 2.60342 0.58085 -1.37692 2.28659 0.32883 -0.33101 -2.18656 1.39677 -0.45878 -0.25944 1.69083 -2.28356 1.46725 -2.86567 -0.55687 -1.23727 0.74331 -3.11410 -1.13352 0.39339 -1.38569 2.66281 2.25145 0.47237 -1.76231 -2.40178 -0.50651 1.57839 -0.69772 1.19755 -3.00074 0.35562 -1.48777 2.11923 0.27585 2.79635 0.76630 -1.20814 -1.23208 0.78687 0.72559 2.74454 -0.49513 -2.21668 2.18902 1.49913 -0.22242 -2.09991 1.45575 -2.87590 -0.55131 1.40022 -0.55920 1.31389 -2.96646 1.28543 -3.12467 -1.12183 -2.47303 -0.29896 1.49721 1.90775 -2.20136 -0.40519 -2.59932 -0.85263 1.00161 -0.74217 1.00453 2.85877 -2.86789 0.93897 -0.92651 1.41373 -1.06259 -2.92807 -0.57195 -3.04828 1.36943 -2.40431 2.15742 1.92579 0.20434 0.05142 -1.67004 -0.94984 0.97848 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 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0.00001 -0.00027 -0.00003 0.00017 0.00013 0.00031 -0.00015 -0.00011 0.00000 0.00001 -0.00004 0.00012 0.00014 -0.00009 0.00014 -0.00021 0.00013 -0.00003 -0.00008 -0.00013 -0.00009 -0.00001 -0.00022 0.00006 0.00025 -0.00017 -0.00049 -0.00014 -0.00006 -0.00008 -0.00019 0.00008 -0.00011 -0.00032 -0.00005 -0.00040 0.00002 0.00008 0.00023 -0.00000 0.00027 0.00017 0.00021 -0.00026 -0.00037 0.00030 0.00016 0.00002 -0.00031 -0.00009 -0.00015 0.00030 -0.00024 -0.00000 0.00027 -0.00018 0.00033 -0.00034 0.00009 -0.00025 0.00005 -0.00022 -0.00022 -0.00022 -0.00022 -0.00039 -0.00039 -0.00014 -0.00016 -0.00003 -0.00003 -0.00005 0.00007 0.00018 0.00017 0.00029 -0.00011 -0.00009 -0.00004 0.00001 0.00002 0.00008 -0.00003 -0.00002 0.00004 -0.00007 -0.00042 -0.00034 -0.00022 -0.00057 -0.00049 -0.00015 -0.00050 -0.00042 0.00015 0.00022 0.00014 0.00021 0.00001 0.00008 -0.00003 -0.00021 -0.00000 -0.00018 0.00015 -0.00003 0.00018 0.00023 0.00012 0.00017 0.00011 0.00014 0.00019 0.00000 0.00003 0.00008 0.00020 0.00002 0.00006 -0.00013 0.00002 -0.00008 0.00033 0.00031 0.00021 0.00062 0.00026 0.00013 0.00022 0.00008 -0.00004 0.00004 -0.00012 0.00002 -0.00011 0.00003 0.00037 0.00025 0.00036 0.00026 0.00064 0.00042 0.00081 -0.00038 -0.00078 -0.00093 -0.00017 -0.00057 -0.00072 -0.00069 -0.00054 -0.00023 -0.00008 0.00043 0.00045 0.00035 0.00040 0.00042 0.00032 -0.00040 -0.00031 -0.00019 -0.00038 -0.00029 -0.00018 -0.00010 0.00025 0.00039 -0.00006 0.00029 0.00043 -0.00003 -0.00017 -0.00001 0.00008 -0.00007 0.00009 0.00034 0.00020 0.00036 0.00048 0.00053 0.00034 0.00039 0.00015 0.00019 -0.00027 -0.00039 -0.00007 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00011 0.00000 0.00000 0.00009 -0.00005 0.00000 0.00000 -0.00002 0.00003 0.00025 -0.00001 -0.00011 0.00014 -0.00001 0.00009 -0.00001 0.00000 -0.00004 0.00008 0.00002 0.00001 -0.00006 -0.00000 0.00001 -0.00000 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00007 0.00010 -0.00000 -0.00001 0.00007 -0.00000 -0.00002 0.00013 0.00010 0.00000 0.00000 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0.00005 0.00007 0.00006 0.00007 -0.00008 -0.00010 -0.00005 -0.00011 -0.00014 -0.00009 0.00004 0.00001 0.00006 0.00005 0.00015 0.00002 -0.00009 0.00001 -0.00012 0.00008 0.00018 0.00005 0.00003 0.00005 -0.00005 -0.00002 0.00009 0.00011 0.00006 -0.00004 0.00007 -0.00003 0.00010 0.00000 -0.00005 -0.00004 -0.00011 -0.00011 0.00018 0.00020 0.00012 0.00003 0.00005 -0.00003 -0.00007 0.00006 -0.00010 0.00003 -0.00015 -0.00012 -0.00013 -0.00003 -0.00001 -0.00001 0.00009 0.00009 0.00009 -0.00001 -0.00001 -0.00001 -0.00006 -0.00014 -0.00001 -0.00009 0.00030 0.00026 0.00022 -0.00028 -0.00004 -0.00021 0.00003 -0.00004 -0.00003 -0.00006 0.00013 0.00014 0.00011 -0.00014 -0.00001 -0.00008 0.00005 -0.00005 0.00002 -0.00002 -0.00003 0.00004 -0.00001 -0.00002 0.00005 -0.00003 -0.00006 0.00001 -0.00007 0.00008 0.00007 0.00010 0.00012 0.00011 0.00014 -0.00005 -0.00005 -0.00003 -0.00012 -0.00012 -0.00010 -0.00014 -0.00013 -0.00011 0.00005 0.00010 -0.00007 -0.00002 -0.00004 0.00001 -0.00019 -0.00019 -0.00060 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0.00084 -0.00042 -0.00081 -0.00099 -0.00004 -0.00043 -0.00061 -0.00083 -0.00054 -0.00031 -0.00003 0.00038 0.00047 0.00032 0.00037 0.00046 0.00031 -0.00042 -0.00026 -0.00023 -0.00045 -0.00029 -0.00025 -0.00002 0.00032 0.00049 0.00006 0.00040 0.00056 -0.00008 -0.00022 -0.00004 -0.00004 -0.00018 -0.00001 0.00021 0.00006 0.00024 0.00053 0.00063 0.00028 0.00037 0.00011 0.00020 -0.00046 -0.00058 3.29315 3.22909 1.86144 1.85690 1.82796 1.85545 3.44264 1.82328 1.86726 3.44672 3.50619 1.85826 3.33795 1.85729 3.42633 3.37971 1.85640 3.33466 3.37388 1.84872 3.44647 1.85644 1.82392 3.41566 3.40514 1.86858 1.82388 3.31874 3.28553 1.86543 1.82378 3.46628 1.84305 1.85559 1.85117 1.84925 3.27791 3.50948 1.86636 1.85030 3.20478 1.82338 1.87178 3.51243 3.33770 1.86790 1.82297 1.87461 1.82519 1.84816 1.84770 1.68027 1.87816 1.85440 2.02926 2.10383 1.88521 1.85740 2.14843 2.16338 1.97173 1.71673 1.55867 1.69802 1.82986 1.71038 1.81588 1.79295 1.85190 1.68093 1.83718 1.74683 1.83456 1.86812 1.88160 1.83708 1.73887 1.93408 1.85170 1.55145 1.99933 1.91731 1.80557 1.84671 1.83053 1.77563 1.90192 1.81694 1.89108 2.06797 1.82983 1.84398 1.98965 1.85951 2.11821 2.10402 1.67732 1.85944 1.78588 1.57240 1.89730 2.17428 1.77834 2.13215 1.86266 2.47019 1.67679 1.87944 1.61087 1.85034 1.84179 1.68384 1.88765 1.80696 2.91735 3.16193 3.08810 2.97541 3.22253 3.02688 2.99921 3.02227 3.12114 3.00930 3.13992 3.03739 3.06069 3.13188 2.98445 2.99724 3.05203 3.12161 3.07337 3.03230 2.97638 2.99117 3.02588 3.06196 3.16677 3.13955 3.04207 3.17866 3.06212 3.25140 3.23341 3.22373 3.06701 3.12631 2.99116 3.24074 2.98640 3.02323 3.27698 3.33200 3.27986 -0.28634 -2.19196 1.51517 -0.39045 -2.27780 2.09977 0.81044 -1.17242 2.99810 2.90757 0.92471 -1.18796 -1.35794 2.94238 0.82971 -2.49648 -0.36252 1.36021 1.99778 -2.15144 -0.42871 -0.49320 1.64076 -2.91969 0.36725 -1.24021 2.76939 -1.58350 3.09223 0.81863 2.30071 0.69325 -1.58034 -2.02213 2.41967 1.79702 -0.04436 0.22316 -1.61822 -1.72197 2.60317 0.58091 -1.37714 2.28685 0.32881 -0.33088 -2.18637 1.39677 -0.45872 -0.25915 1.69118 -2.28325 1.46728 -2.86558 -0.55682 -1.23714 0.74338 -3.11414 -1.13362 0.39326 -1.38589 2.66302 2.25173 0.47257 -1.76170 -2.40144 -0.50629 1.57869 -0.69764 1.19750 -3.00070 0.35544 -1.48789 2.11911 0.27579 2.79702 0.76681 -1.20757 -1.23211 0.78747 0.72581 2.74538 -0.49555 -2.21749 2.18803 1.49909 -0.22285 -2.10052 1.45492 -2.87645 -0.55162 1.40019 -0.55881 1.31435 -2.96614 1.28580 -3.12422 -1.12152 -2.47346 -0.29922 1.49698 1.90731 -2.20164 -0.40544 -2.59934 -0.85231 1.00210 -0.74211 1.00492 2.85933 -2.86797 0.93875 -0.92655 1.41369 -1.06277 -2.92807 -0.57175 -3.04821 1.36967 -2.40378 2.15805 1.92607 0.20471 0.05153 -1.66983 -0.95030 0.97791 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000005 0.001185 0.000278 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.756447e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 1 2 3 3 4 4 4 4 6 6 6 7 9 10 10 11 12 13 14 14 14 15 17 17 17 18 20 20 20 23 23 26 26 26 28 29 29 29 32 32 32 32 35 35 38 38 41 41 30 36 43 45 10 12 41 5 8 27 42 7 8 9 12 29 11 21 35 13 35 15 16 25 38 18 19 43 23 21 22 31 24 25 27 28 34 38 30 31 39 33 34 44 45 36 37 39 40 42 44 1.743 1.7088 0.985 0.9826 0.9673 0.9818 1.8219 0.9648 0.9881 1.8239 1.8553 0.9834 1.7664 0.9829 1.8129 1.7882 0.9824 1.7646 1.7853 0.9783 1.8238 0.9824 0.9652 1.8073 1.8018 0.9888 0.9652 1.7562 1.7388 0.9871 0.9651 1.8343 0.9753 0.982 0.9796 0.9786 1.7346 1.8571 0.9876 0.9791 1.6959 0.9649 0.9905 1.8587 1.7661 0.9884 0.9647 0.992 0.9659 0.978 0.9778 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 30 30 30 36 36 43 5 5 5 8 8 27 7 7 8 2 2 11 3 3 7 15 15 16 18 18 19 21 21 22 18 18 24 27 27 28 9 9 9 30 30 31 33 33 33 34 34 44 11 11 11 13 13 36 15 15 15 28 28 39 3 3 42 4 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 10 10 10 12 12 12 14 14 14 17 17 17 20 20 20 23 23 23 26 26 26 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 42 36 43 45 43 45 45 8 27 42 27 42 42 8 9 9 11 21 21 7 13 13 16 25 25 19 43 43 22 31 31 24 25 25 28 34 34 30 31 39 31 39 39 34 44 45 44 45 45 13 36 37 36 37 37 28 39 40 39 40 40 42 44 44 41 96.2737 107.6001 106.248 116.2595 120.5611 108.0101 106.4182 123.0967 123.9595 112.9758 98.3505 89.306 97.3028 104.8454 98.0034 104.0419 102.707 106.0944 96.3255 105.2633 100.0811 105.1087 107.0244 107.7924 105.2484 99.6425 110.8388 106.0917 88.8994 114.5531 109.8276 103.4234 105.8123 104.882 101.7305 108.962 104.1004 108.3458 118.4794 104.8444 105.66 114.0036 106.5354 121.3602 120.5702 96.1012 106.5301 102.3195 90.0794 108.7152 124.5827 101.8908 122.1582 106.7258 141.5251 96.0648 107.6889 92.2861 106.0303 105.5181 96.4832 108.1584 103.5333 167.1556 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 6 4 6 10 12 14 17 10 14 4 26 1 20 26 1 29 1 32 1 12 6 4 6 10 12 14 17 10 14 4 26 1 20 26 1 29 1 32 3 7 8 9 11 13 15 18 21 25 27 28 30 31 34 36 39 43 44 45 3 7 8 9 11 13 15 18 21 25 27 28 30 31 34 36 39 43 44 41 12 6 29 35 35 38 23 20 23 26 38 29 29 32 35 38 17 41 32 41 12 6 29 35 35 38 23 20 23 26 38 29 29 32 35 38 17 41 1 1 1 2 4 2 10 2 1 1 1 1 2 2 2 3 4 15 2 3 1 1 1 2 4 2 10 2 1 1 1 1 2 2 2 3 4 15 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 181.1624 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.9543 170.4822 184.629 173.4351 171.86 173.1774 178.8347 172.431 179.9224 174.0171 175.3811 179.4603 170.9976 171.7555 174.8641 178.8537 176.0745 173.7353 170.5176 171.3646 173.3452 175.453 181.4663 179.868 174.288 182.1292 175.4644 186.2951 185.2663 184.6958 175.737 179.1262 171.3695 185.6802 171.0939 173.2378 187.7497 190.9217 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 30 30 36 36 45 45 36 36 36 43 43 43 45 45 45 30 30 30 36 36 36 43 43 43 30 30 30 43 43 43 45 45 45 5 5 27 27 42 42 5 5 8 8 42 42 8 8 9 9 7 7 7 8 8 8 2 2 11 11 2 2 2 21 21 21 3 3 3 7 7 7 7 7 13 13 5 8 27 15 15 16 16 16 16 16 25 25 25 19 19 43 43 21 21 21 22 22 22 27 27 27 28 28 28 27 27 27 34 34 34 9 9 9 30 30 30 31 31 31 33 33 34 34 45 45 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 4 4 4 14 14 14 14 14 14 14 14 14 14 17 17 17 17 20 20 20 20 20 20 26 26 26 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 41 17 17 17 17 17 17 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 35 35 35 35 35 35 35 35 35 6 6 6 6 6 6 26 26 26 26 26 26 12 12 12 12 29 29 29 29 29 29 20 20 20 20 35 35 35 35 35 35 35 35 35 35 35 35 41 41 41 41 42 42 42 23 23 23 23 38 38 38 38 38 38 23 23 23 23 29 29 29 29 29 29 32 32 32 32 32 32 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 41 41 41 41 41 41 42 18 19 18 19 18 19 9 31 39 9 31 39 9 31 39 33 34 44 33 34 44 33 34 44 11 13 37 11 13 37 11 13 37 7 9 7 9 7 9 28 34 28 34 28 34 3 13 3 13 30 31 39 30 31 39 22 31 22 31 13 36 37 13 36 37 11 36 37 11 36 37 42 44 42 44 41 41 41 18 24 18 24 28 39 40 28 39 40 24 25 24 25 9 30 39 9 30 39 33 44 45 33 44 45 15 39 40 15 39 40 15 28 40 15 28 40 15 28 40 3 42 3 42 3 42 4 -16.3974 -125.5842 86.8144 -22.3724 -130.4836 120.3296 46.4449 -67.1635 171.7817 166.5911 52.9827 -68.0721 -77.8187 168.573 47.5181 -143.0275 -20.7597 77.9394 114.4701 -123.262 -24.563 -28.2588 94.0091 -167.2919 21.0434 -71.0432 158.6926 -90.7101 177.2034 46.9391 131.8253 39.7387 -90.5255 -115.8702 138.6211 102.9565 -2.5523 12.7806 -92.7281 -98.6631 149.1651 33.28 -78.8918 131.0121 18.8403 -18.9653 -125.2804 80.029 -26.2861 -14.8646 96.8775 -130.8381 84.0672 -164.1907 -31.9063 -70.8905 42.5883 -178.4249 -64.9461 22.5396 -79.3941 152.5679 128.9987 27.065 -100.9729 -137.6121 -29.0211 90.4348 -39.9764 68.6146 -171.9295 20.3754 -85.2429 121.4232 15.805 160.2192 43.9059 -69.2214 -70.5931 45.0843 41.5734 157.2508 -28.3688 -127.0062 125.4218 85.8936 -12.7438 -120.3158 83.4084 -164.7772 -31.5875 80.2269 -32.0397 75.2801 -169.9656 73.6498 -179.0304 -64.2761 -141.6944 -17.1292 85.7836 109.3063 -126.1285 -23.2158 -148.9303 -48.852 57.3881 -42.5232 57.5551 163.7953 -164.3182 53.799 -53.0852 81.001 -60.8818 -167.766 -32.7705 -174.6533 78.4625 -137.7567 123.6111 110.3398 11.7076 2.9462 -95.686 -54.4218 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0483026730 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 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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:-.267,.3068,1.6758;.5179,2.9434,-1.6852;3.3687,1.1307,.5552;3.0834,-1.564,-1.492;3.6678,-1.8532,-2.2032;1.8541,.8273,-2.0393;2.2896,1.3096,-1.3013;2.662,-.7252,-1.8005;.9704,.5769,-1.6896;-.0937,3.4724,-1.1543;.1709,3.2837,-.2273;3.1306,1.9936,.1519;2.3591,2.3122,.6621;-3.8959,-2.2084,-.6978;-2.9553,-2.4258,-.8796;-4.1389,-2.7555,.0593;-2.8232,.1452,2.6323;-3.2795,.285,1.7662;-3.0432,.9206,3.1632;-2.408,2.0454,-1.5125;-1.6344,2.6483,-1.4007;-2.713,2.167,-2.42;-4.0056,.4299,.193;-3.4427,.9815,-.3816;-3.9472,-.4807,-.1698;1.2989,-3.2029,-.0927;1.9134,-2.6802,-.6484;.4177,-3.0663,-.4957;-.5782,-.0135,-1.0179;-.4761,.1002,-.0422;-1.2839,.6161,-1.2713;1.4851,-1.7304,2.1813;1.4812,-2.279,2.9751;1.3689,-2.345,1.4133;.75,2.7772,1.3838;.3601,1.8945,1.5979;.6814,3.3124,2.1835;-1.2064,-2.6101,-1.2722;-.9911,-1.6421,-1.2484;-1.1396,-2.867,-2.2008;3.7938,-.5713,1.047;3.6786,-.9737,.1631;-1.1516,.2078,2.0976;3.0471,-.9349,1.563;.2978,-.4393,1.9757; 0.3180447 0.2352717 0.1942578 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 524 524 524 524 524 MxSgAt= 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= 7.58D-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= 524 524 524 524 524 MxSgAt= 45 MxSgA2= 45. 1 -1.32988738e+00 -7.87252763e-01 1.20051621e-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 -0.000030958 0.000308980 0.000618998 0.002924335 0.000690922 -0.002328218 0.001753580 -0.001816328 0.000557895 0.000411436 -0.002350852 0.001967412 0.002148977 0.000304437 -0.002052839 0.000717836 0.001821926 -0.001903586 0.000153956 0.000911317 0.001241441 -0.000710932 0.001310417 -0.000344071 -0.002693483 -0.001729555 -0.000208571 -0.002290461 0.001823029 0.000539838 0.001068745 -0.001418787 0.002540495 0.001295449 0.002561635 -0.000665587 -0.003292072 -0.000097668 0.001436665 -0.002555613 0.001392539 -0.001009572 0.003574766 0.000533367 -0.000185608 -0.001038368 -0.003564442 0.000730974 0.000826874 -0.002289689 0.000413435 -0.000983755 0.000409068 -0.001322214 -0.001713904 0.000292820 0.002980833 -0.001480472 -0.003242362 0.001456138 0.000213270 0.000701396 0.000060531 -0.001263350 0.001112873 -0.002652612 -0.002106312 -0.000643725 0.001052244 0.001359811 0.004428053 -0.000992306 0.000518127 -0.000879226 -0.001593146 0.001428661 -0.002262316 0.000660248 0.001671191 0.002588210 -0.000385688 -0.002984047 -0.000132403 -0.002031273 0.001180513 0.000811245 -0.000823883 -0.000290231 0.000221711 0.000510606 -0.000884558 0.000375541 0.000131635 0.001064407 0.001584846 0.000935267 0.000224222 -0.001953109 0.001918026 0.000230243 -0.000642616 -0.000473482 0.001047672 0.002332172 -0.001116377 -0.000423889 -0.001723143 -0.000473012 -0.000689429 0.000502021 0.002635250 0.000048258 -0.002242107 0.000357330 -0.000173058 0.001425346 0.001057748 0.000834596 -0.000069203 -0.002705604 0.001610166 0.002194875 0.002169204 0.000337535 -0.000101862 -0.003656239 0.001023483 0.000256783 -0.000015522 -0.002565018 -0.003014238 0.000713758 0.000501798 -0.000721895 0.000253440 0.004428053 0.001595568 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1147.22712669417 -1147.22712783090 -0.000001136723 -1147.22712781676 0.000000014132 -1147.22712785265 -0.000000035889 -1147.22712785288 -0.000000000231 -1147.22712785285 0.000000000036 -1147.22712785 6 1.143311427051e+03 -5.586386533911e+03 1.858289721994e+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) PT40020.600S Thu Jul 18 16:05:38 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 -0.956146 0.283807 0.402460 -0.768213 0.342189 -0.802318 0.400053 0.415437 0.390836 -0.658966 0.393487 -0.809544 0.398249 -0.738675 0.434206 0.308414 -0.765426 0.432634 0.317262 -0.802289 0.440108 0.323583 -0.768465 0.385038 0.409061 -0.747456 0.369870 0.399856 -0.886992 0.490768 0.460038 -0.772155 0.342896 0.417246 -0.773220 0.425231 0.338971 -0.808959 0.455365 0.327395 -0.718927 0.357346 0.507932 0.363140 0.444876 -0.00000 -19.12882 -19.12859 -19.12847 -19.12821 -19.12807 -19.12380 -19.12339 -19.12162 -19.12036 -19.11925 -19.11489 -19.11393 -19.11268 -19.11121 -19.10961 -1.03057 -1.02359 -1.02292 -1.01944 -1.01718 -1.01514 -1.01338 -1.00718 -1.00393 -1.00364 -0.99916 -0.99505 -0.99411 -0.99139 -0.98546 -0.54450 -0.54343 -0.54212 -0.53856 -0.53714 -0.53519 -0.53403 -0.53015 -0.52906 -0.52623 -0.52545 -0.52391 -0.52361 -0.52051 -0.51627 -0.43758 -0.43622 -0.43342 -0.42707 -0.41932 -0.41055 -0.40613 -0.40067 -0.39525 -0.39291 -0.38892 -0.38368 -0.38009 -0.37465 -0.36562 -0.33154 -0.32980 -0.32740 -0.32681 -0.32556 -0.32477 -0.32343 -0.32310 -0.32153 -0.31836 -0.31802 -0.31618 -0.31499 -0.31434 -0.30973 -0.00247 0.02699 0.02958 0.03719 0.05761 0.05839 0.06578 0.07519 0.08209 0.09109 0.10226 0.10390 0.10940 0.10962 0.11497 0.11806 0.12236 0.12831 0.13324 0.13721 0.14385 0.14755 0.15322 0.15626 0.15902 0.16028 0.16609 0.16743 0.17559 0.18065 0.18246 0.18890 0.19381 0.19784 0.20229 0.20388 0.21066 0.21460 0.21787 0.21876 0.22053 0.22860 0.23062 0.23473 0.23662 0.24691 0.24751 0.25041 0.25622 0.25854 0.26175 0.26354 0.26699 0.27050 0.27188 0.27437 0.27832 0.28280 0.28432 0.28680 0.28806 0.29304 0.29477 0.29992 0.30401 0.30509 0.30719 0.31219 0.31725 0.32110 0.32850 0.33009 0.34300 0.34927 0.37760 0.38684 0.38801 0.40547 0.41901 0.43370 0.44633 0.45733 0.46209 0.47608 0.48327 0.48721 0.50349 0.50460 0.51183 0.51602 0.52821 0.53195 0.53427 0.53989 0.54754 0.55763 0.56512 0.56767 0.57024 0.58031 0.58672 0.59915 0.60322 0.60675 0.61118 0.62956 0.63361 0.63952 0.64782 0.65237 0.65627 0.66501 0.66971 0.67449 0.67643 0.68950 0.71388 0.71787 0.73157 0.75058 0.94252 0.94895 0.95905 0.96340 0.96654 0.98108 0.98443 0.98852 0.99295 1.00048 1.00198 1.01008 1.01362 1.01801 1.02712 1.03459 1.04318 1.05009 1.05080 1.05380 1.05854 1.06832 1.07566 1.08129 1.08200 1.09207 1.09793 1.09916 1.10302 1.10886 1.11028 1.11258 1.11944 1.12663 1.13317 1.13584 1.13970 1.14207 1.15318 1.16104 1.16679 1.17674 1.19221 1.20482 1.22562 1.23972 1.24712 1.25202 1.26181 1.27231 1.28098 1.28328 1.29386 1.31180 1.31197 1.31955 1.32619 1.33281 1.33552 1.34639 1.35054 1.35784 1.36466 1.36784 1.37291 1.38129 1.38523 1.39461 1.40131 1.41010 1.41412 1.41781 1.42506 1.43622 1.44510 1.45021 1.45782 1.46988 1.47724 1.49290 1.50406 1.50727 1.51825 1.52779 1.53129 1.55228 1.55790 1.56657 1.57386 1.59132 1.59702 1.60218 1.60505 1.63050 1.63446 1.63770 1.64597 1.65284 1.66204 1.66752 1.68058 1.69264 1.69882 1.70910 1.71858 1.72750 1.74330 1.74837 1.75280 1.76880 1.78040 1.78120 1.78879 1.80530 1.81033 1.82387 1.83167 1.83831 1.85197 1.88874 2.01311 2.02988 2.03369 2.04050 2.04628 2.05046 2.05853 2.07685 2.21057 2.21855 2.24346 2.26038 2.26704 2.29040 2.30165 2.30765 2.32809 2.34278 2.35075 2.35450 2.35915 2.37303 2.38870 2.42010 2.43021 2.43721 2.46080 2.47924 2.52450 2.54393 2.55680 2.57000 2.57293 2.57858 2.60621 2.61343 2.63288 2.66678 2.68139 2.69638 2.70772 2.71555 2.72224 2.73246 2.74171 2.75573 2.75930 2.76785 2.77681 2.78575 2.79291 2.80483 2.81585 2.83501 2.85256 2.86181 2.86871 2.87395 2.90434 2.95521 3.07339 3.07698 3.07899 3.08040 3.08685 3.09101 3.09446 3.09786 3.10285 3.10855 3.11401 3.11963 3.12135 3.12401 3.12833 3.13193 3.13958 3.14355 3.14693 3.15279 3.15837 3.16535 3.17287 3.17498 3.18146 3.18204 3.19049 3.19332 3.19932 3.21929 3.28630 3.29348 3.29675 3.30530 3.31197 3.31864 3.32710 3.33345 3.33745 3.34494 3.35327 3.35820 3.36320 3.37200 3.39410 3.68313 3.70031 3.70351 3.71321 3.71434 3.72240 3.72866 3.73082 3.74360 3.74873 3.76045 3.77243 3.77635 3.79536 3.81509 3.90495 3.90952 3.91366 3.92094 3.92323 3.93136 3.93412 3.93820 3.94400 3.94904 3.95563 3.96291 3.96730 3.98798 4.00116 5.00192 5.01295 5.01546 5.02279 5.02386 5.02943 5.03771 5.04188 5.04847 5.05684 5.06715 5.09525 5.11758 5.15177 5.21632 5.35609 5.37146 5.40046 5.41050 5.41268 5.43246 5.43898 5.44769 5.45626 5.47190 5.47432 5.48777 5.52036 5.52978 5.56315 5.65990 5.66390 5.66635 5.66939 5.67370 5.67976 5.68259 5.68484 5.71988 5.73590 5.74287 5.75970 5.77376 5.77613 5.79513 49.88087 49.88502 49.89594 49.90653 49.91619 49.91787 49.92060 49.92142 49.93695 49.94676 49.95024 49.95246 49.97369 49.98393 49.99023 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 -0.916880 0.284625 0.391103 -0.756347 0.349275 -0.787399 0.387847 0.399940 0.388998 -0.666410 0.392115 -0.794899 0.392816 -0.733091 0.423514 0.309016 -0.756983 0.417543 0.320475 -0.793076 0.432123 0.331312 -0.771542 0.399664 0.395954 -0.748068 0.367991 0.394809 -0.844013 0.466818 0.433163 -0.767590 0.349814 0.407223 -0.768402 0.411395 0.348036 -0.794894 0.449738 0.329223 -0.736097 0.364342 0.486473 0.373028 0.437321 -0.00000 -1.32019193e+00 -9.02868485e-01 1.79044113e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3556 -2.2949 0.4551 4.0907 -144.7519 -108.5745 -78.1145 -10.9821 -3.6683 12.4583 -34.2716 1.9058 32.3658 -10.9821 -3.6683 12.4583 -1.6072 -25.2327 18.6617 -44.3211 -47.7813 -38.3974 -10.5651 -2.2554 40.8399 24.2112 -4725.0472 -2749.4972 -1128.5647 -165.2068 -332.1975 64.3354 156.2567 70.9824 85.1189 -1047.7933 -765.9468 -405.3412 20.1457 -9.3306 -172.5648 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1147.2271279 4.951E-9 1.259E-5 -16.1945411,-6.4388086,22.6333497,-10.0739518,-14.2750967,-7.859995 C01 [X(H30O15)] -0.9419676 -1.2171905 -0.4704036 -0.000012637 -0.000013592 -0.000019999 0.000003610 0.000004458 0.000002306 0.000005831 -0.000011803 -0.000018439 -0.000001063 0.000004649 -0.000003730 0.000001088 0.000001465 0.000002662 -0.000026625 -0.000003552 -0.000010536 0.000019407 -0.000011694 -0.000004830 -0.000005698 0.000007955 0.000001271 0.000029031 0.000025964 -0.000000338 -0.000012445 -0.000023969 -0.000007729 -0.000002822 0.000015677 -0.000006282 -0.000017966 0.000015719 0.000011010 0.000001362 0.000004128 0.000006088 0.000008269 0.000003560 0.000022289 -0.000006491 -0.000012540 -0.000011271 0.000007004 -0.000008357 -0.000008437 -0.000021684 0.000001577 -0.000005494 0.000004716 -0.000009544 0.000007253 0.000014615 -0.000005524 0.000002224 0.000013356 -0.000012716 -0.000005474 -0.000007659 0.000013302 0.000006567 -0.000005041 -0.000004617 0.000000579 0.000026363 -0.000000937 0.000021808 -0.000010545 -0.000005577 -0.000013684 -0.000007085 0.000002298 -0.000016308 -0.000007597 0.000012016 0.000003495 0.000001871 -0.000002018 0.000008011 0.000016550 -0.000007825 -0.000002497 -0.000006613 0.000004551 -0.000004058 -0.000003542 -0.000015051 0.000019843 -0.000013615 -0.000005599 -0.000001954 0.000036015 -0.000019445 -0.000020353 -0.000011292 0.000009601 0.000009550 -0.000003775 0.000000672 0.000007415 0.000008143 -0.000005214 0.000002739 0.000005102 -0.000004741 0.000004102 -0.000010194 0.000000652 -0.000001401 -0.000006468 0.000037048 0.000006389 0.000004132 -0.000024151 -0.000007047 0.000004484 -0.000014937 0.000004941 -0.000008385 -0.000031434 0.000000078 0.000005402 0.000038758 0.000001856 0.000000322 0.000002361 0.000002752 0.000004402 0.000023203 0.000005946 -0.000011832 0.000025222 0.000008689 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:-.4654,-.5582,1.5695;-.4119,3.3959,-.2266;2.7358,1.6554,1.6429;3.5184,.1867,-1.3176;4.2108,.4185,-1.9482;1.5854,2.1231,-1.1094;1.7821,2.3288,-.1681;2.8571,.9203,-1.3467;.8195,1.508,-1.0781;-1.1999,3.4406,.3326;-.947,2.9431,1.141;2.2443,2.5027,1.5763;1.3792,2.3327,2.0004;-2.859,-2.6631,-2.2996;-1.891,-2.5052,-2.355;-2.9491,-3.5324,-1.89;-2.8693,-1.8335,1.8346;-3.2892,-1.4582,1.0218;-3.374,-1.4694,2.5723;-2.8611,1.7372,-1.0311;-2.3483,2.4174,-.5323;-3.1303,2.1576,-1.8571;-3.9185,-.8406,-.4768;-3.5416,.041,-.6556;-3.5299,-1.4394,-1.1512;2.3133,-2.3277,-1.0849;2.7472,-1.4646,-1.2476;1.4662,-2.2789,-1.5723;-.4749,.2752,-1.0307;-.4806,-.0317,-.092;-1.3352,.7267,-1.1522;1.8399,-2.0284,1.5722;1.9721,-2.8485,2.0632;1.9898,-2.2443,.6172;-.3349,1.9598,2.4996;-.4134,1.004,2.26;-.6331,2.0423,3.4133;-.1627,-1.9999,-2.4195;-.2922,-1.1256,-1.9691;.0473,-1.7888,-3.3383;3.683,.1062,1.4937;3.769,.1227,.5196;-1.2885,-1.0764,1.7253;3.0735,-.6406,1.657;.2994,-1.169,1.6573; Gaussian 16 GINC-CABRERA LAMSABHI Optimization 15-agua/ CONF720 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:-.4654,-.5582,1.5695;-.4119,3.3959,-.2266;2.7358,1.6554,1.6429;3.5184,.1867,-1.3176;4.2108,.4185,-1.9482;1.5854,2.1231,-1.1094;1.7821,2.3288,-.1681;2.8571,.9203,-1.3467;.8195,1.508,-1.0781;-1.1999,3.4406,.3326;-.947,2.9431,1.141;2.2443,2.5027,1.5763;1.3792,2.3327,2.0004;-2.859,-2.6631,-2.2996;-1.891,-2.5052,-2.355;-2.9491,-3.5324,-1.89;-2.8693,-1.8335,1.8346;-3.2892,-1.4582,1.0218;-3.374,-1.4694,2.5723;-2.8611,1.7372,-1.0311;-2.3483,2.4174,-.5323;-3.1303,2.1576,-1.8571;-3.9185,-.8406,-.4768;-3.5417,.041,-.6556;-3.5299,-1.4394,-1.1512;2.3133,-2.3277,-1.0849;2.7472,-1.4646,-1.2476;1.4662,-2.2789,-1.5723;-.4749,.2752,-1.0307;-.4806,-.0317,-.092;-1.3352,.7267,-1.1522;1.8399,-2.0284,1.5722;1.9721,-2.8485,2.0632;1.9898,-2.2443,.6172;-.3349,1.9598,2.4996;-.4134,1.004,2.26;-.6331,2.0423,3.4133;-.1627,-1.9999,-2.4195;-.2922,-1.1256,-1.9691;.0473,-1.7888,-3.3383;3.683,.1062,1.4937;3.769,.1227,.5196;-1.2885,-1.0764,1.7253;3.0735,-.6406,1.657;.2994,-1.169,1.6573; Optimization 15-agua/ CONF720 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/CONF720/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 1 2 3 3 4 4 4 4 6 6 6 7 9 10 10 11 12 13 14 14 14 15 17 17 17 18 20 20 20 23 23 26 26 26 28 29 29 29 32 32 32 32 35 35 38 38 41 41 30 36 43 45 10 12 41 5 8 27 42 7 8 9 12 29 11 21 35 13 35 15 16 25 38 18 19 43 23 21 22 31 24 25 27 28 34 38 30 31 39 33 34 44 45 36 37 39 40 42 44 1.743 1.7088 0.985 0.9826 0.9673 0.9818 1.8219 0.9648 0.9881 1.8239 1.8553 0.9834 1.7664 0.9829 1.8129 1.7882 0.9824 1.7646 1.7853 0.9783 1.8238 0.9824 0.9652 1.8073 1.8018 0.9888 0.9652 1.7562 1.7388 0.9871 0.9651 1.8343 0.9753 0.982 0.9796 0.9786 1.7346 1.8571 0.9876 0.9791 1.6959 0.9649 0.9905 1.8587 1.7661 0.9884 0.9647 0.992 0.9659 0.978 0.9778 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 30 30 30 36 36 43 5 5 5 8 8 27 7 7 8 2 2 11 3 3 7 15 15 16 18 18 19 21 21 22 18 18 24 27 27 28 9 9 9 30 30 31 33 33 33 34 34 44 11 11 11 13 13 36 15 15 15 28 28 39 3 3 42 4 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 10 10 10 12 12 12 14 14 14 17 17 17 20 20 20 23 23 23 26 26 26 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 42 36 43 45 43 45 45 8 27 42 27 42 42 8 9 9 11 21 21 7 13 13 16 25 25 19 43 43 22 31 31 24 25 25 28 34 34 30 31 39 31 39 39 34 44 45 44 45 45 13 36 37 36 37 37 28 39 40 39 40 40 42 44 44 41 96.2737 107.6001 106.248 116.2595 120.5611 108.0101 106.4182 123.0967 123.9595 112.9758 98.3505 89.306 97.3028 104.8454 98.0034 104.0419 102.707 106.0944 96.3255 105.2633 100.0811 105.1087 107.0244 107.7924 105.2484 99.6425 110.8388 106.0917 88.8994 114.5531 109.8276 103.4234 105.8123 104.882 101.7305 108.962 104.1004 108.3458 118.4794 104.8444 105.66 114.0036 106.5354 121.3602 120.5702 96.1012 106.5301 102.3195 90.0794 108.7152 124.5827 101.8908 122.1582 106.7258 141.5251 96.0648 107.6889 92.2861 106.0303 105.5181 96.4832 108.1584 103.5333 167.1556 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 12 6 4 6 10 12 14 17 10 14 4 26 1 20 26 1 29 1 32 1 12 6 4 6 10 12 14 17 10 14 4 26 1 20 26 1 29 1 32 1 3 7 8 9 11 13 15 18 21 25 27 28 30 31 34 36 39 43 44 45 3 7 8 9 11 13 15 18 21 25 27 28 30 31 34 36 39 43 44 45 41 12 6 29 35 35 38 23 20 23 26 38 29 29 32 35 38 17 41 32 41 12 6 29 35 35 38 23 20 23 26 38 29 29 32 35 38 17 41 32 1 1 1 2 4 2 10 2 1 1 1 1 2 2 2 3 4 15 2 3 1 1 1 2 4 2 10 2 1 1 1 1 2 2 2 3 4 15 2 3 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 181.1624 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.9543 170.4822 184.629 173.4351 171.86 173.1774 178.8347 172.431 179.9224 174.0171 175.3811 179.4603 170.9976 171.7555 174.8641 178.8537 176.0745 173.7353 170.5176 171.3646 173.3452 175.453 181.4663 179.868 174.288 182.1292 175.4644 186.2951 185.2663 184.6958 175.737 179.1262 171.3695 185.6802 171.0939 173.2378 187.7497 190.9217 187.9168 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 30 30 36 36 45 45 36 36 36 43 43 43 45 45 45 30 30 30 36 36 36 43 43 43 30 30 30 43 43 43 45 45 45 5 5 27 27 42 42 5 5 8 8 42 42 8 8 9 9 7 7 7 8 8 8 2 2 11 11 2 2 2 21 21 21 3 3 3 7 7 7 7 7 13 13 5 8 27 15 15 16 16 16 16 16 25 25 25 19 19 43 43 21 21 21 22 22 22 27 27 27 28 28 28 27 27 27 34 34 34 9 9 9 30 30 30 31 31 31 33 33 34 34 45 45 3 44 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 4 4 4 14 14 14 14 14 14 14 14 14 14 17 17 17 17 20 20 20 20 20 20 26 26 26 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 41 41 17 17 17 17 17 17 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 35 35 35 35 35 35 35 35 35 6 6 6 6 6 6 26 26 26 26 26 26 12 12 12 12 29 29 29 29 29 29 20 20 20 20 35 35 35 35 35 35 35 35 35 35 35 35 41 41 41 41 42 42 42 23 23 23 23 38 38 38 38 38 38 23 23 23 23 29 29 29 29 29 29 32 32 32 32 32 32 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 41 41 41 41 41 41 42 42 18 19 18 19 18 19 9 31 39 9 31 39 9 31 39 33 34 44 33 34 44 33 34 44 11 13 37 11 13 37 11 13 37 7 9 7 9 7 9 28 34 28 34 28 34 3 13 3 13 30 31 39 30 31 39 22 31 22 31 13 36 37 13 36 37 11 36 37 11 36 37 42 44 42 44 41 41 41 18 24 18 24 28 39 40 28 39 40 24 25 24 25 9 30 39 9 30 39 33 44 45 33 44 45 15 39 40 15 39 40 15 28 40 15 28 40 15 28 40 3 42 3 42 3 42 4 4 -16.3974 -125.5842 86.8144 -22.3724 -130.4836 120.3296 46.4449 -67.1635 171.7817 166.5911 52.9827 -68.0721 -77.8187 168.573 47.5181 -143.0275 -20.7597 77.9394 114.4701 -123.262 -24.563 -28.2588 94.0091 -167.2919 21.0434 -71.0432 158.6926 -90.7101 177.2034 46.9391 131.8253 39.7387 -90.5255 -115.8702 138.6211 102.9565 -2.5523 12.7806 -92.7281 -98.6631 149.1651 33.28 -78.8918 131.0121 18.8403 -18.9653 -125.2804 80.029 -26.2861 -14.8646 96.8775 -130.8381 84.0672 -164.1907 -31.9063 -70.8905 42.5883 -178.4249 -64.9461 22.5396 -79.3941 152.5679 128.9987 27.065 -100.9729 -137.6121 -29.0211 90.4348 -39.9764 68.6146 -171.9295 20.3754 -85.2429 121.4232 15.805 160.2192 43.9059 -69.2214 -70.5931 45.0843 41.5734 157.2508 -28.3688 -127.0062 125.4218 85.8936 -12.7438 -120.3158 83.4084 -164.7772 -31.5875 80.2269 -32.0397 75.2801 -169.9656 73.6498 -179.0304 -64.2761 -141.6944 -17.1292 85.7836 109.3063 -126.1285 -23.2158 -148.9303 -48.852 57.3881 -42.5232 57.5551 163.7953 -164.3182 53.799 -53.0852 81.001 -60.8818 -167.766 -32.7705 -174.6533 78.4625 -137.7567 123.6111 110.3398 11.7076 2.9462 -95.686 -54.4218 56.063 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00021 0.00038 0.00057 0.00076 0.00092 0.00098 0.00111 0.00124 0.00136 0.00148 0.00158 0.00183 0.00213 0.00239 0.00252 0.00272 0.00306 0.00310 0.00325 0.00353 0.00405 0.00421 0.00448 0.00455 0.00483 0.00487 0.00508 0.00527 0.00547 0.00587 0.00604 0.00643 0.00671 0.00707 0.00712 0.00738 0.00792 0.00815 0.00836 0.00863 0.00876 0.00899 0.00937 0.00943 0.00981 0.01000 0.01032 0.01057 0.01091 0.01116 0.01167 0.01185 0.01222 0.01241 0.01244 0.01261 0.01294 0.01331 0.01351 0.01376 0.01393 0.01408 0.01448 0.01492 0.01518 0.01554 0.01567 0.01585 0.01628 0.01641 0.01703 0.01752 0.01801 0.01825 0.01852 0.01914 0.01952 0.02054 0.02097 0.02241 0.02803 0.03243 0.03481 0.03580 0.03793 0.04123 0.04263 0.04382 0.04530 0.04689 0.05055 0.05182 0.05326 0.05458 0.05900 0.06780 0.07554 0.09098 0.28176 0.32145 0.32784 0.35867 0.38254 0.39510 0.41127 0.41749 0.42906 0.43612 0.43690 0.44007 0.44551 0.44866 0.45157 0.45506 0.45572 0.45999 0.46291 0.46551 0.46964 0.47451 0.49100 0.51709 0.52379 0.52601 0.52725 0.52745 0.52768 0.52790 0.52795 Angle between quadratic step and forces= 71.00 degrees. 1 2 3 0.00140829 0.00000301 0.00000000 0.00000196 0.00000098 0.00000098 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 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 3.29375 3.22924 1.86146 1.85693 1.82796 1.85542 3.44293 1.82328 1.86727 3.44661 3.50601 1.85828 3.33793 1.85733 3.42592 3.37913 1.85641 3.33463 3.37379 1.84872 3.44651 1.85646 1.82393 3.41533 3.40493 1.86860 1.82390 3.31867 3.28579 1.86543 1.82378 3.46624 1.84302 1.85562 1.85116 1.84926 3.27787 3.50932 1.86627 1.85029 3.20478 1.82339 1.87179 3.51245 3.33742 1.86788 1.82296 1.87463 1.82521 1.84817 1.84770 1.68029 1.87798 1.85438 2.02911 2.10419 1.88513 1.85735 2.14844 2.16350 1.97180 1.71654 1.55868 1.69825 1.82990 1.71048 1.81587 1.79257 1.85170 1.68120 1.83719 1.74674 1.83449 1.86793 1.88133 1.83693 1.73909 1.93450 1.85165 1.55159 1.99933 1.91685 1.80508 1.84677 1.83054 1.77553 1.90175 1.81689 1.89099 2.06785 1.82988 1.84411 1.98974 1.85939 2.11814 2.10435 1.67728 1.85930 1.78581 1.57218 1.89744 2.17438 1.77833 2.13206 1.86272 2.47008 1.67665 1.87953 1.61070 1.85058 1.84164 1.68395 1.88772 1.80700 2.91742 3.16188 3.08844 2.97547 3.22238 3.02701 2.99952 3.02252 3.12125 3.00949 3.14024 3.03717 3.06098 3.13217 2.98447 2.99770 3.05195 3.12159 3.07308 3.03225 2.97609 2.99088 3.02545 3.06223 3.16718 3.13929 3.04190 3.17875 3.06243 3.25146 3.23351 3.22355 3.06719 3.12634 2.99096 3.24073 2.98615 3.02357 3.27685 3.33221 3.27977 -0.28619 -2.19186 1.51520 -0.39047 -2.27737 2.10015 0.81062 -1.17222 2.99816 2.90756 0.92472 -1.18808 -1.35819 2.94215 0.82935 -2.49630 -0.36233 1.36030 1.99788 -2.15133 -0.42871 -0.49321 1.64077 -2.91979 0.36728 -1.23994 2.76971 -1.58319 3.09278 0.81924 2.30079 0.69357 -1.57997 -2.02232 2.41939 1.79693 -0.04455 0.22306 -1.61841 -1.72200 2.60342 0.58085 -1.37692 2.28659 0.32883 -0.33101 -2.18656 1.39677 -0.45878 -0.25944 1.69083 -2.28356 1.46725 -2.86567 -0.55687 -1.23727 0.74331 -3.11410 -1.13352 0.39339 -1.38569 2.66281 2.25145 0.47237 -1.76231 -2.40178 -0.50651 1.57839 -0.69772 1.19755 -3.00074 0.35562 -1.48777 2.11923 0.27585 2.79635 0.76630 -1.20814 -1.23208 0.78687 0.72559 2.74454 -0.49513 -2.21668 2.18902 1.49913 -0.22242 -2.09991 1.45575 -2.87590 -0.55131 1.40022 -0.55920 1.31389 -2.96646 1.28543 -3.12467 -1.12183 -2.47303 -0.29896 1.49721 1.90775 -2.20136 -0.40519 -2.59932 -0.85263 1.00161 -0.74217 1.00453 2.85877 -2.86789 0.93897 -0.92651 1.41373 -1.06259 -2.92807 -0.57195 -3.04828 1.36943 -2.40431 2.15742 1.92579 0.20434 0.05142 -1.67004 -0.94984 0.97848 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 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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) -0.0476418304 PCM SMD-Coulomb. 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3.986709 4.147326 5.477245 3.340564 1.764612 2.245000 5.054207 4.507368 5.403314 5.269072 6.132286 4.893264 4.280333 5.079239 0.987143 0.000000 5.120478 3.403141 6.849364 6.955624 7.544849 4.774777 5.197433 6.135137 4.077918 3.188601 3.791088 6.386936 5.936901 4.848627 4.850340 5.693068 5.442966 4.624702 5.730167 0.965103 1.560129 0.000000 4.023811 5.505167 7.416389 7.554418 8.356785 6.283061 6.529659 7.054467 5.322188 5.135668 5.075800 7.305626 6.653723 2.786797 3.226267 3.191012 2.725651 1.738766 3.160543 2.840888 3.617110 3.393536 0.000000 3.843613 4.608125 6.877195 7.092510 7.868564 5.552318 5.814936 6.495726 4.620607 4.244751 4.287448 6.672163 6.043256 3.237418 3.477874 3.826783 3.188497 2.263819 3.567712 1.865866 2.662100 2.468444 0.975284 0.000000 4.191665 5.827279 7.526242 7.235399 8.000414 6.233804 6.586574 6.811779 5.254527 5.607633 5.579628 7.504694 6.947004 1.807315 2.295899 2.294346 3.083271 2.186380 3.726873 3.248503 4.080980 3.687395 0.981952 1.561192 0.000000 4.230536 6.397065 4.846017 2.797937 3.447826 4.509939 4.775456 3.303568 4.116342 6.901110 6.585269 5.515309 5.666564 5.323636 4.395546 5.458238 5.968833 6.048361 6.815987 6.580348 6.674700 7.095582 6.435537 6.330514 5.910760 0.000000 4.367866 5.886185 4.253195 1.823869 2.485807 3.773665 4.060382 2.389521 3.547089 6.491433 6.227484 4.895588 5.180764 5.828654 4.880797 6.093965 6.417281 6.448980 7.215398 6.461610 6.445640 6.930932 6.739078 6.493652 6.277976 0.979593 0.000000 4.069707 6.127118 5.237217 3.218045 3.866599 4.427888 4.827254 3.495783 3.873448 6.591675 6.360481 5.777783 5.834258 4.402711 3.454605 4.600719 5.531899 5.478794 6.423485 5.928561 6.139001 6.394673 5.680076 5.594709 5.083642 0.978587 1.552300 0.000000 2.730471 3.223266 4.400195 4.004532 4.776831 2.768739 3.170977 3.408500 1.788158 3.522001 3.472368 4.376273 4.105909 3.990954 3.389604 4.621454 4.288300 3.890757 4.942718 2.798536 2.889170 3.358272 3.661986 3.098499 3.505387 3.814659 3.668232 3.253366 0.000000 1.742979 3.430953 4.025113 4.188266 5.065330 3.153846 3.270667 3.690613 2.243498 3.571426 3.253880 4.078134 3.664344 4.177851 3.637053 4.645540 3.558664 3.341248 4.187809 3.110959 3.111350 3.863916 3.552668 3.113353 3.521642 3.750065 3.715840 3.321313 0.987585 0.000000 3.132918 2.972197 5.024759 4.886280 5.611264 3.237547 3.640368 4.201184 2.293114 3.096564 3.212853 4.838510 4.459395 3.889621 3.492897 4.613990 4.222453 3.649467 4.780396 1.834255 2.066249 2.401482 3.096149 2.363366 3.083663 4.758647 4.634300 4.130065 0.979133 1.558684 0.000000 2.734176 6.142456 3.791814 4.009385 4.899235 4.948819 4.692236 4.272008 4.535632 6.378711 5.715710 4.549105 4.406189 6.121565 5.437804 6.097807 4.720536 5.190004 5.338350 6.561805 6.460318 7.347547 6.226428 6.181151 6.049727 2.715483 3.015391 3.176584 4.176111 3.484424 5.009410 0.000000 3.380883 7.065347 4.587403 4.799269 5.637080 5.910264 5.640790 5.158932 5.493219 7.253275 6.550930 5.380141 5.215314 6.512160 5.878927 6.349313 4.951969 5.540698 5.544609 7.346019 7.289209 8.152602 6.721791 6.792826 6.526151 3.209054 3.671139 3.714499 5.031615 4.312182 5.835992 0.964895 0.000000 3.126884 6.188076 4.100754 3.462674 4.313402 4.713700 4.644674 3.824173 4.280647 6.524884 5.984063 4.849596 4.820237 5.673971 4.895131 5.686610 5.026075 5.352538 5.761381 6.488538 6.470877 7.191308 6.170475 6.118770 5.851711 1.734575 2.158534 2.251558 3.890756 3.391366 4.797181 0.990511 1.567213 0.000000 2.687456 3.082304 3.202419 5.706302 6.543814 4.091302 3.425477 5.105188 3.786284 2.763540 1.785332 2.792680 1.823817 7.125591 6.776704 7.501098 4.610239 4.753362 4.582718 4.347109 3.668214 5.180169 5.435384 4.890811 5.923752 6.184096 5.938609 6.147399 3.914102 3.271629 3.982058 4.636291 5.350868 5.159608 0.000000 1.708843 3.450245 3.274543 5.378291 6.279757 4.074338 3.531358 4.869438 3.593944 3.204753 2.301493 3.126763 2.246378 6.341777 5.982913 6.650640 3.776736 3.983185 3.870508 4.166543 3.679442 5.065806 4.814365 4.383318 5.226749 5.451898 5.327953 5.384898 3.370964 2.570814 3.545361 3.840086 4.535573 4.361860 0.988438 0.000000 3.192281 3.889722 3.825327 6.561925 7.405783 5.038119 4.329084 6.008131 4.750509 3.430335 2.464364 3.444624 2.475841 7.728682 7.452161 8.035318 4.744988 5.002786 4.533502 4.980963 4.318619 5.833196 5.851340 5.387074 6.430282 6.929015 6.741583 6.923599 4.785045 4.075777 4.802886 5.106473 5.703486 5.750882 0.964671 1.567300 0.000000 4.252252 5.829701 6.185900 4.421056 5.019800 4.665984 5.252442 4.335580 3.881970 6.184608 6.142152 6.483256 6.378388 2.779301 1.801813 3.223808 5.044847 4.680951 5.959208 4.814076 5.277406 5.138914 4.384494 4.323669 3.641597 2.831796 3.182356 1.857050 2.683683 3.064615 3.227196 4.465954 5.037040 3.730183 6.317085 5.566288 7.112086 0.000000 3.587984 4.847076 5.472622 4.082565 4.760460 3.849476 4.413471 3.806691 2.994268 5.193460 5.162957 5.671665 5.523608 3.010277 2.146697 3.585833 4.648756 4.247195 5.499161 3.959116 4.341021 4.341272 3.931652 3.693928 3.354167 3.002638 3.142280 2.140022 1.695895 2.180725 2.277220 4.231135 4.935144 3.626089 5.430504 4.736575 6.254760 0.992011 0.000000 5.085572 6.064162 6.625930 4.475995 4.913211 4.757806 5.478487 4.381820 4.071104 6.509811 6.591193 6.884496 6.874730 3.207789 2.288445 3.757112 5.938597 5.500186 6.836848 5.119996 5.595008 5.278744 4.981361 4.839974 4.207364 3.240869 3.430143 2.317786 3.139661 3.728823 3.607951 5.232983 5.831306 4.430228 6.948243 6.273144 7.792539 0.965857 1.558735 0.000000 4.201958 5.527213 1.821920 2.817241 3.496133 3.904317 3.363773 3.068076 4.096241 6.025769 5.441520 2.796424 3.243665 8.053353 7.259563 8.286964 6.841912 7.161183 7.310852 7.201457 6.769300 7.864971 7.909640 7.537882 7.836541 3.801160 3.295134 4.472555 4.867163 4.457498 5.706848 2.821336 3.461450 3.026601 4.537731 4.263134 5.105111 5.876905 5.413977 6.337016 0.000000 4.415380 5.361922 2.162933 1.855301 2.524469 3.379769 3.047512 2.225083 3.629233 5.977746 5.530069 3.017531 3.575953 7.722634 6.870539 8.018634 7.044341 7.250510 7.600754 6.997828 6.617639 7.575595 7.811393 7.404932 7.648927 3.270735 2.585858 3.930265 4.520722 4.296135 5.404806 3.075192 3.799919 2.962777 4.912889 4.614985 5.606800 5.348050 4.923965 5.691073 0.978011 0.000000 0.985040 4.957826 4.864591 5.827546 6.780235 5.150872 4.960670 5.532593 4.356772 4.727732 4.076130 5.031139 4.337529 4.602540 4.364920 4.675414 1.756165 2.154904 2.285083 4.241188 4.292671 5.165748 3.438272 3.463199 3.664676 4.736582 5.027476 4.461852 3.175532 2.246456 3.396074 3.273592 3.726373 3.652205 3.275275 2.319469 3.606333 4.393054 3.826688 5.284981 5.115479 5.335669 0.000000 3.540853 5.655891 2.320717 3.119358 3.925925 4.183889 3.716954 3.391994 4.144593 6.055775 5.410531 3.251833 3.439289 7.412074 6.649646 7.564002 6.063890 6.446358 6.564682 6.935358 6.598481 7.659340 7.313006 7.040733 7.220010 3.307802 3.036758 3.961776 4.544531 4.007605 5.403411 1.858707 2.500501 2.197102 4.369051 3.902157 4.901139 5.379352 4.971075 5.952188 0.977758 1.536250 4.384166 0.000000 0.982643 4.989345 3.730063 4.588045 5.551555 4.488489 4.214836 4.464468 3.862572 5.025109 4.327791 4.155757 3.680396 5.278728 4.762526 5.359266 3.242452 3.655904 3.797568 5.065850 4.966616 5.931323 4.738436 4.644036 4.756534 3.594181 3.810262 3.608892 3.148108 2.227552 3.762837 1.766088 2.404885 2.257347 3.301632 2.365018 3.776957 4.186194 3.674681 5.040229 3.619679 3.873130 1.591991 2.823942 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:-.267,.3068,1.6758;.5179,2.9434,-1.6852;3.3687,1.1307,.5552;3.0834,-1.564,-1.492;3.6678,-1.8532,-2.2032;1.8541,.8273,-2.0393;2.2896,1.3096,-1.3013;2.662,-.7252,-1.8005;.9704,.5769,-1.6896;-.0937,3.4724,-1.1543;.1709,3.2837,-.2273;3.1306,1.9936,.1519;2.3591,2.3122,.6621;-3.8959,-2.2084,-.6978;-2.9553,-2.4258,-.8796;-4.1389,-2.7555,.0593;-2.8232,.1452,2.6323;-3.2795,.285,1.7662;-3.0432,.9206,3.1632;-2.408,2.0454,-1.5125;-1.6344,2.6483,-1.4007;-2.713,2.167,-2.42;-4.0056,.4299,.193;-3.4427,.9815,-.3816;-3.9472,-.4807,-.1698;1.2989,-3.2029,-.0927;1.9134,-2.6802,-.6484;.4177,-3.0663,-.4957;-.5782,-.0135,-1.0179;-.4761,.1002,-.0422;-1.2839,.6161,-1.2713;1.4851,-1.7304,2.1813;1.4812,-2.279,2.9751;1.3689,-2.345,1.4133;.75,2.7772,1.3838;.3601,1.8945,1.5979;.6814,3.3124,2.1835;-1.2064,-2.6101,-1.2722;-.9911,-1.6421,-1.2484;-1.1396,-2.867,-2.2008;3.7938,-.5713,1.047;3.6786,-.9737,.1631;-1.1516,.2078,2.0976;3.0471,-.9349,1.563;.2978,-.4393,1.9757; 0.3180447 0.2352717 0.1942578 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= 7.58D-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= 524 524 524 524 524 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22712785286 -1147.22712785 1 1.143311428286e+03 -5.586386542190e+03 1.858289729038e+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. 13761 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= 770000000 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= 6.55D+01 1.58D+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= 2.00D+00 1.39D-01. 135 vectors produced by pass 2 Test12= 3.26D-14 1.00D-09 XBig12= 2.05D-02 1.35D-02. 135 vectors produced by pass 3 Test12= 3.26D-14 1.00D-09 XBig12= 5.55D-05 4.96D-04. 135 vectors produced by pass 4 Test12= 3.26D-14 1.00D-09 XBig12= 8.47D-08 2.43D-05. 77 vectors produced by pass 5 Test12= 3.26D-14 1.00D-09 XBig12= 9.60D-11 5.24D-07. 4 vectors produced by pass 6 Test12= 3.26D-14 1.00D-09 XBig12= 7.36D-14 2.32D-08. 3 vectors produced by pass 7 Test12= 3.26D-14 1.00D-09 XBig12= 8.50D-16 2.99D-09. 3 vectors produced by pass 8 Test12= 3.26D-14 1.00D-09 XBig12= 1.10D-15 3.20D-09. 3 vectors produced by pass 9 Test12= 3.26D-14 1.00D-09 XBig12= 5.88D-16 2.39D-09. 3 vectors produced by pass 10 Test12= 3.26D-14 1.00D-09 XBig12= 9.02D-16 2.25D-09. 3 vectors produced by pass 11 Test12= 3.26D-14 1.00D-09 XBig12= 1.91D-15 4.38D-09. 2 vectors produced by pass 12 Test12= 3.26D-14 1.00D-09 XBig12= 3.21D-16 1.55D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 773 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 169.981 -0.106 169.001 0.392 1.012 166.853 155.667 -0.404 155.791 -0.833 0.963 156.903 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT17428.200S Thu Jul 18 16:24:34 2024 -19.12882 -19.12859 -19.12847 -19.12821 -19.12807 -19.12380 -19.12339 -19.12162 -19.12036 -19.11925 -19.11489 -19.11393 -19.11268 -19.11121 -19.10961 -1.03057 -1.02359 -1.02292 -1.01944 -1.01718 -1.01514 -1.01338 -1.00718 -1.00393 -1.00364 -0.99916 -0.99505 -0.99411 -0.99139 -0.98546 -0.54450 -0.54343 -0.54212 -0.53856 -0.53714 -0.53519 -0.53403 -0.53015 -0.52906 -0.52623 -0.52545 -0.52391 -0.52361 -0.52051 -0.51627 -0.43758 -0.43622 -0.43342 -0.42707 -0.41932 -0.41055 -0.40613 -0.40067 -0.39525 -0.39291 -0.38892 -0.38368 -0.38009 -0.37465 -0.36562 -0.33154 -0.32980 -0.32740 -0.32681 -0.32556 -0.32477 -0.32343 -0.32310 -0.32153 -0.31836 -0.31802 -0.31618 -0.31499 -0.31434 -0.30973 -0.00247 0.02699 0.02958 0.03719 0.05761 0.05839 0.06578 0.07519 0.08209 0.09109 0.10226 0.10390 0.10940 0.10962 0.11497 0.11806 0.12236 0.12831 0.13324 0.13721 0.14385 0.14755 0.15322 0.15626 0.15902 0.16028 0.16609 0.16743 0.17559 0.18065 0.18246 0.18890 0.19381 0.19784 0.20229 0.20388 0.21066 0.21460 0.21787 0.21876 0.22053 0.22860 0.23062 0.23473 0.23662 0.24691 0.24751 0.25041 0.25622 0.25854 0.26175 0.26354 0.26699 0.27050 0.27188 0.27437 0.27832 0.28280 0.28432 0.28680 0.28806 0.29304 0.29477 0.29992 0.30401 0.30509 0.30719 0.31219 0.31725 0.32110 0.32850 0.33009 0.34300 0.34927 0.37760 0.38684 0.38801 0.40547 0.41901 0.43370 0.44633 0.45733 0.46209 0.47608 0.48327 0.48721 0.50349 0.50460 0.51183 0.51602 0.52821 0.53195 0.53427 0.53989 0.54754 0.55763 0.56512 0.56767 0.57024 0.58031 0.58672 0.59915 0.60322 0.60675 0.61118 0.62956 0.63361 0.63952 0.64782 0.65237 0.65627 0.66501 0.66971 0.67449 0.67643 0.68950 0.71388 0.71787 0.73157 0.75058 0.94252 0.94895 0.95905 0.96340 0.96654 0.98108 0.98443 0.98852 0.99295 1.00048 1.00198 1.01008 1.01362 1.01801 1.02712 1.03459 1.04318 1.05009 1.05080 1.05380 1.05854 1.06832 1.07566 1.08129 1.08200 1.09207 1.09793 1.09916 1.10302 1.10886 1.11028 1.11258 1.11944 1.12663 1.13317 1.13584 1.13970 1.14207 1.15318 1.16104 1.16679 1.17674 1.19221 1.20482 1.22562 1.23972 1.24712 1.25202 1.26181 1.27231 1.28098 1.28328 1.29386 1.31180 1.31197 1.31955 1.32619 1.33281 1.33552 1.34639 1.35054 1.35784 1.36466 1.36784 1.37291 1.38129 1.38523 1.39461 1.40131 1.41010 1.41412 1.41781 1.42506 1.43622 1.44510 1.45021 1.45782 1.46988 1.47724 1.49290 1.50406 1.50727 1.51825 1.52779 1.53129 1.55228 1.55790 1.56657 1.57386 1.59132 1.59702 1.60218 1.60505 1.63050 1.63446 1.63770 1.64597 1.65284 1.66204 1.66752 1.68058 1.69264 1.69882 1.70910 1.71858 1.72750 1.74330 1.74837 1.75280 1.76880 1.78040 1.78120 1.78879 1.80530 1.81033 1.82387 1.83167 1.83831 1.85197 1.88874 2.01311 2.02988 2.03369 2.04050 2.04628 2.05046 2.05853 2.07685 2.21057 2.21855 2.24346 2.26038 2.26704 2.29040 2.30165 2.30765 2.32809 2.34278 2.35075 2.35450 2.35915 2.37303 2.38870 2.42010 2.43021 2.43721 2.46080 2.47924 2.52450 2.54393 2.55680 2.57000 2.57293 2.57858 2.60621 2.61343 2.63288 2.66678 2.68139 2.69638 2.70772 2.71555 2.72224 2.73246 2.74171 2.75573 2.75930 2.76785 2.77681 2.78575 2.79291 2.80483 2.81585 2.83501 2.85256 2.86181 2.86871 2.87395 2.90434 2.95521 3.07339 3.07698 3.07899 3.08040 3.08685 3.09101 3.09446 3.09786 3.10285 3.10855 3.11401 3.11963 3.12135 3.12401 3.12833 3.13193 3.13958 3.14355 3.14693 3.15279 3.15837 3.16535 3.17287 3.17498 3.18146 3.18204 3.19049 3.19332 3.19932 3.21929 3.28630 3.29348 3.29675 3.30530 3.31197 3.31864 3.32710 3.33345 3.33745 3.34494 3.35327 3.35820 3.36320 3.37200 3.39410 3.68313 3.70031 3.70351 3.71321 3.71434 3.72240 3.72866 3.73082 3.74360 3.74873 3.76045 3.77243 3.77635 3.79536 3.81509 3.90495 3.90952 3.91366 3.92094 3.92323 3.93136 3.93412 3.93820 3.94400 3.94904 3.95563 3.96291 3.96730 3.98798 4.00116 5.00192 5.01295 5.01546 5.02279 5.02386 5.02943 5.03771 5.04188 5.04847 5.05684 5.06715 5.09525 5.11758 5.15177 5.21632 5.35609 5.37146 5.40046 5.41050 5.41268 5.43246 5.43898 5.44769 5.45626 5.47190 5.47432 5.48777 5.52036 5.52978 5.56315 5.65990 5.66390 5.66635 5.66939 5.67370 5.67976 5.68259 5.68484 5.71988 5.73590 5.74287 5.75970 5.77376 5.77613 5.79513 49.88087 49.88502 49.89594 49.90653 49.91619 49.91787 49.92060 49.92142 49.93695 49.94676 49.95024 49.95246 49.97369 49.98393 49.99023 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 -0.916881 0.284625 0.391103 -0.756347 0.349275 -0.787399 0.387847 0.399940 0.388998 -0.666410 0.392115 -0.794899 0.392816 -0.733091 0.423514 0.309016 -0.756983 0.417543 0.320475 -0.793076 0.432123 0.331313 -0.771542 0.399664 0.395954 -0.748068 0.367991 0.394809 -0.844013 0.466818 0.433163 -0.767590 0.349814 0.407223 -0.768402 0.411395 0.348036 -0.794894 0.449738 0.329223 -0.736097 0.364342 0.486473 0.373028 0.437321 -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 0.006913 -0.007132 -0.010554 0.010330 -0.010980 -0.000562 -0.018966 -0.029641 0.024076 0.014731 0.055968 -0.010553 -0.008970 -0.015932 0.001272 -0.00000 -1.32019185e+00 -9.02868223e-01 1.79043787e-01 1.69981386e+02 -1.06389269e-01 1.69000918e+02 3.92360198e-01 1.01164724e+00 1.66853160e+02 -9.7515 -6.3588 0.0004 0.0009 0.0012 6.9735 25.7630 33.7648 36.6415 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 25.7319 33.6694 36.5770 43.3039 43.4784 47.6779 51.0075 57.3499 60.3273 65.8433 66.4585 68.5256 72.0228 77.4134 83.3215 94.8780 105.6559 140.0844 146.4307 162.8235 170.7174 175.9105 178.0910 186.8744 191.6441 196.7758 202.6610 205.3516 214.6902 224.3644 226.6176 228.9070 235.4276 239.8093 246.6440 249.4367 253.2047 257.4154 259.5984 262.1284 264.7413 271.0316 286.3963 295.8440 304.1397 353.0201 365.9172 392.3271 427.6754 433.1468 436.7417 439.3541 443.5893 455.0581 482.5761 532.6163 550.6153 564.4749 569.2586 573.9262 591.3724 606.8368 621.2244 632.8775 633.9697 660.5307 667.7850 681.2022 698.2892 703.2671 707.0773 721.9544 724.1775 735.0931 750.9669 768.3893 795.7482 808.2362 832.8195 845.4052 867.7988 884.6901 903.4516 921.9064 1580.0444 1599.5318 1606.8409 1611.9806 1615.3347 1617.9288 1619.9545 1623.0363 1633.1758 1635.8672 1642.0590 1646.4138 1652.9728 1655.4171 1665.6772 3227.2401 3265.4216 3282.9752 3298.7662 3305.6777 3328.0494 3332.4588 3408.7790 3409.5048 3428.8787 3440.3899 3451.3302 3459.6042 3463.9165 3471.7909 3503.7150 3523.7285 3535.5725 3541.0021 3549.8397 3567.5844 3611.8453 3793.2192 3818.0323 3825.7356 3830.9240 3831.2374 3833.3011 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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/CONF720/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/ CONF720 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 1437.5907179896 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) -0.0476418304 PCM SMD-Coulomb. 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7.289209 8.152602 6.721791 6.792826 6.526151 3.209054 3.671139 3.714499 5.031615 4.312182 5.835992 0.964895 0.000000 3.126884 6.188076 4.100754 3.462674 4.313402 4.713700 4.644674 3.824173 4.280647 6.524884 5.984063 4.849596 4.820237 5.673971 4.895131 5.686610 5.026075 5.352538 5.761381 6.488538 6.470877 7.191308 6.170475 6.118770 5.851711 1.734575 2.158534 2.251558 3.890756 3.391366 4.797181 0.990511 1.567213 0.000000 2.687456 3.082304 3.202419 5.706302 6.543814 4.091302 3.425477 5.105188 3.786284 2.763540 1.785332 2.792680 1.823817 7.125591 6.776704 7.501098 4.610239 4.753362 4.582718 4.347109 3.668214 5.180169 5.435384 4.890811 5.923752 6.184096 5.938609 6.147399 3.914102 3.271629 3.982058 4.636291 5.350868 5.159608 0.000000 1.708843 3.450245 3.274543 5.378291 6.279757 4.074338 3.531358 4.869438 3.593944 3.204753 2.301493 3.126763 2.246378 6.341777 5.982913 6.650640 3.776736 3.983185 3.870508 4.166543 3.679442 5.065806 4.814365 4.383318 5.226749 5.451898 5.327953 5.384898 3.370964 2.570814 3.545361 3.840086 4.535573 4.361860 0.988438 0.000000 3.192281 3.889722 3.825327 6.561925 7.405783 5.038119 4.329084 6.008131 4.750509 3.430335 2.464364 3.444624 2.475841 7.728682 7.452161 8.035318 4.744988 5.002786 4.533502 4.980963 4.318619 5.833196 5.851340 5.387074 6.430282 6.929015 6.741583 6.923599 4.785045 4.075777 4.802886 5.106473 5.703486 5.750882 0.964671 1.567300 0.000000 4.252252 5.829701 6.185900 4.421056 5.019800 4.665984 5.252442 4.335580 3.881970 6.184608 6.142152 6.483256 6.378388 2.779301 1.801813 3.223808 5.044847 4.680951 5.959208 4.814076 5.277406 5.138914 4.384494 4.323669 3.641597 2.831796 3.182356 1.857050 2.683683 3.064615 3.227196 4.465954 5.037040 3.730183 6.317085 5.566288 7.112086 0.000000 3.587984 4.847076 5.472622 4.082565 4.760460 3.849476 4.413471 3.806691 2.994268 5.193460 5.162957 5.671665 5.523608 3.010277 2.146697 3.585833 4.648756 4.247195 5.499161 3.959116 4.341021 4.341272 3.931652 3.693928 3.354167 3.002638 3.142280 2.140022 1.695895 2.180725 2.277220 4.231135 4.935144 3.626089 5.430504 4.736575 6.254760 0.992011 0.000000 5.085572 6.064162 6.625930 4.475995 4.913211 4.757806 5.478487 4.381820 4.071104 6.509811 6.591193 6.884496 6.874730 3.207789 2.288445 3.757112 5.938597 5.500186 6.836848 5.119996 5.595008 5.278744 4.981361 4.839974 4.207364 3.240869 3.430143 2.317786 3.139661 3.728823 3.607951 5.232983 5.831306 4.430228 6.948243 6.273144 7.792539 0.965857 1.558735 0.000000 4.201958 5.527213 1.821920 2.817241 3.496133 3.904317 3.363773 3.068076 4.096241 6.025769 5.441520 2.796424 3.243665 8.053353 7.259563 8.286964 6.841912 7.161183 7.310852 7.201457 6.769300 7.864971 7.909640 7.537882 7.836541 3.801160 3.295134 4.472555 4.867163 4.457498 5.706848 2.821336 3.461450 3.026601 4.537731 4.263134 5.105111 5.876905 5.413977 6.337016 0.000000 4.415380 5.361922 2.162933 1.855301 2.524469 3.379769 3.047512 2.225083 3.629233 5.977746 5.530069 3.017531 3.575953 7.722634 6.870539 8.018634 7.044341 7.250510 7.600754 6.997828 6.617639 7.575595 7.811393 7.404932 7.648927 3.270735 2.585858 3.930265 4.520722 4.296135 5.404806 3.075192 3.799919 2.962777 4.912889 4.614985 5.606800 5.348050 4.923965 5.691073 0.978011 0.000000 0.985040 4.957826 4.864591 5.827546 6.780235 5.150872 4.960670 5.532593 4.356772 4.727732 4.076130 5.031139 4.337529 4.602540 4.364920 4.675414 1.756165 2.154904 2.285083 4.241188 4.292671 5.165748 3.438272 3.463199 3.664676 4.736582 5.027476 4.461852 3.175532 2.246456 3.396074 3.273592 3.726373 3.652205 3.275275 2.319469 3.606333 4.393054 3.826688 5.284981 5.115479 5.335669 0.000000 3.540853 5.655891 2.320717 3.119358 3.925925 4.183889 3.716954 3.391994 4.144593 6.055775 5.410531 3.251833 3.439289 7.412074 6.649646 7.564002 6.063890 6.446358 6.564682 6.935358 6.598481 7.659340 7.313006 7.040733 7.220010 3.307802 3.036758 3.961776 4.544531 4.007605 5.403411 1.858707 2.500501 2.197102 4.369051 3.902157 4.901139 5.379352 4.971075 5.952188 0.977758 1.536250 4.384166 0.000000 0.982643 4.989345 3.730063 4.588045 5.551555 4.488489 4.214836 4.464468 3.862572 5.025109 4.327791 4.155757 3.680396 5.278728 4.762526 5.359266 3.242452 3.655904 3.797568 5.065850 4.966616 5.931323 4.738436 4.644036 4.756534 3.594181 3.810262 3.608892 3.148108 2.227552 3.762837 1.766088 2.404885 2.257347 3.301632 2.365018 3.776957 4.186194 3.674681 5.040229 3.619679 3.873130 1.591991 2.823942 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:-.267,.3068,1.6758;.5179,2.9434,-1.6852;3.3687,1.1307,.5552;3.0834,-1.564,-1.492;3.6678,-1.8532,-2.2032;1.8541,.8273,-2.0393;2.2896,1.3096,-1.3013;2.662,-.7252,-1.8005;.9704,.5769,-1.6896;-.0937,3.4724,-1.1543;.1709,3.2837,-.2273;3.1306,1.9936,.1519;2.3591,2.3122,.6621;-3.8959,-2.2084,-.6978;-2.9553,-2.4258,-.8796;-4.1389,-2.7555,.0593;-2.8232,.1452,2.6323;-3.2795,.285,1.7662;-3.0432,.9206,3.1632;-2.408,2.0454,-1.5125;-1.6344,2.6483,-1.4007;-2.713,2.167,-2.42;-4.0056,.4299,.193;-3.4427,.9815,-.3816;-3.9472,-.4807,-.1698;1.2989,-3.2029,-.0927;1.9134,-2.6802,-.6484;.4177,-3.0663,-.4957;-.5782,-.0135,-1.0179;-.4761,.1002,-.0422;-1.2839,.6161,-1.2713;1.4851,-1.7304,2.1813;1.4812,-2.279,2.9751;1.3689,-2.345,1.4133;.75,2.7772,1.3838;.3601,1.8945,1.5979;.6814,3.3124,2.1835;-1.2064,-2.6101,-1.2722;-.9911,-1.6421,-1.2484;-1.1396,-2.867,-2.2008;3.7938,-.5713,1.047;3.6786,-.9737,.1631;-1.1516,.2078,2.0976;3.0471,-.9349,1.563;.2978,-.4393,1.9757; 0.3180447 0.2352717 0.1942578 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= 7.58D-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= 524 524 524 524 524 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22712785294 -1147.22712785 1 1.143311426398e+03 -5.586386541323e+03 1.858289730059e+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. PT226.900S Thu Jul 18 16:24:50 2024 -19.12882 -19.12859 -19.12847 -19.12821 -19.12807 -19.12380 -19.12339 -19.12162 -19.12036 -19.11925 -19.11489 -19.11393 -19.11268 -19.11121 -19.10961 -1.03057 -1.02359 -1.02292 -1.01944 -1.01718 -1.01514 -1.01338 -1.00718 -1.00393 -1.00364 -0.99916 -0.99505 -0.99411 -0.99139 -0.98546 -0.54450 -0.54343 -0.54212 -0.53856 -0.53714 -0.53519 -0.53403 -0.53015 -0.52906 -0.52623 -0.52545 -0.52391 -0.52361 -0.52051 -0.51627 -0.43758 -0.43622 -0.43342 -0.42707 -0.41932 -0.41055 -0.40613 -0.40067 -0.39525 -0.39291 -0.38892 -0.38368 -0.38009 -0.37465 -0.36562 -0.33154 -0.32980 -0.32740 -0.32681 -0.32556 -0.32477 -0.32343 -0.32310 -0.32153 -0.31836 -0.31802 -0.31618 -0.31499 -0.31434 -0.30973 -0.00247 0.02699 0.02958 0.03719 0.05761 0.05839 0.06578 0.07519 0.08209 0.09109 0.10226 0.10390 0.10940 0.10962 0.11497 0.11806 0.12236 0.12831 0.13324 0.13721 0.14385 0.14755 0.15322 0.15626 0.15902 0.16028 0.16609 0.16743 0.17559 0.18065 0.18246 0.18890 0.19381 0.19784 0.20229 0.20388 0.21066 0.21460 0.21787 0.21876 0.22053 0.22860 0.23062 0.23473 0.23662 0.24691 0.24751 0.25041 0.25622 0.25854 0.26175 0.26354 0.26699 0.27050 0.27188 0.27437 0.27832 0.28280 0.28432 0.28680 0.28806 0.29304 0.29477 0.29992 0.30401 0.30509 0.30719 0.31219 0.31725 0.32110 0.32850 0.33009 0.34300 0.34927 0.37760 0.38684 0.38801 0.40547 0.41901 0.43370 0.44633 0.45733 0.46209 0.47608 0.48327 0.48721 0.50349 0.50460 0.51183 0.51602 0.52821 0.53195 0.53427 0.53989 0.54754 0.55763 0.56512 0.56767 0.57024 0.58031 0.58672 0.59915 0.60322 0.60675 0.61118 0.62956 0.63361 0.63952 0.64782 0.65237 0.65627 0.66501 0.66971 0.67449 0.67643 0.68950 0.71388 0.71787 0.73157 0.75058 0.94252 0.94895 0.95905 0.96340 0.96654 0.98108 0.98443 0.98852 0.99295 1.00048 1.00198 1.01008 1.01362 1.01801 1.02712 1.03459 1.04318 1.05009 1.05080 1.05380 1.05854 1.06832 1.07566 1.08129 1.08200 1.09207 1.09793 1.09916 1.10302 1.10886 1.11028 1.11258 1.11944 1.12663 1.13317 1.13584 1.13970 1.14207 1.15318 1.16104 1.16679 1.17674 1.19221 1.20482 1.22562 1.23972 1.24712 1.25202 1.26181 1.27231 1.28098 1.28328 1.29386 1.31180 1.31197 1.31955 1.32619 1.33281 1.33552 1.34639 1.35054 1.35784 1.36466 1.36784 1.37291 1.38129 1.38523 1.39461 1.40131 1.41010 1.41412 1.41781 1.42506 1.43622 1.44510 1.45021 1.45782 1.46988 1.47724 1.49290 1.50406 1.50727 1.51825 1.52779 1.53129 1.55228 1.55790 1.56657 1.57386 1.59132 1.59702 1.60218 1.60505 1.63050 1.63446 1.63770 1.64597 1.65284 1.66204 1.66752 1.68058 1.69264 1.69882 1.70910 1.71858 1.72750 1.74330 1.74837 1.75280 1.76880 1.78040 1.78120 1.78879 1.80530 1.81033 1.82387 1.83167 1.83831 1.85197 1.88874 2.01311 2.02988 2.03369 2.04050 2.04628 2.05046 2.05853 2.07685 2.21057 2.21855 2.24346 2.26038 2.26704 2.29040 2.30165 2.30765 2.32809 2.34278 2.35075 2.35450 2.35915 2.37303 2.38870 2.42010 2.43021 2.43721 2.46080 2.47924 2.52450 2.54393 2.55680 2.57000 2.57293 2.57858 2.60621 2.61343 2.63288 2.66678 2.68139 2.69638 2.70772 2.71555 2.72224 2.73246 2.74171 2.75573 2.75930 2.76785 2.77681 2.78575 2.79291 2.80483 2.81585 2.83501 2.85256 2.86181 2.86871 2.87395 2.90434 2.95521 3.07339 3.07698 3.07899 3.08040 3.08685 3.09101 3.09446 3.09786 3.10285 3.10855 3.11401 3.11963 3.12135 3.12401 3.12833 3.13193 3.13958 3.14355 3.14693 3.15279 3.15837 3.16535 3.17287 3.17498 3.18146 3.18204 3.19049 3.19332 3.19932 3.21929 3.28630 3.29348 3.29675 3.30530 3.31197 3.31864 3.32710 3.33345 3.33745 3.34494 3.35327 3.35820 3.36320 3.37200 3.39410 3.68313 3.70031 3.70351 3.71321 3.71434 3.72240 3.72866 3.73082 3.74360 3.74873 3.76045 3.77243 3.77635 3.79536 3.81509 3.90495 3.90952 3.91366 3.92094 3.92323 3.93136 3.93412 3.93820 3.94400 3.94904 3.95563 3.96291 3.96730 3.98798 4.00116 5.00192 5.01295 5.01546 5.02279 5.02386 5.02943 5.03771 5.04188 5.04847 5.05684 5.06715 5.09525 5.11758 5.15178 5.21632 5.35609 5.37146 5.40046 5.41050 5.41268 5.43246 5.43898 5.44769 5.45626 5.47190 5.47432 5.48777 5.52036 5.52978 5.56315 5.65990 5.66390 5.66635 5.66939 5.67370 5.67976 5.68259 5.68484 5.71988 5.73590 5.74287 5.75970 5.77376 5.77613 5.79513 49.88087 49.88502 49.89594 49.90653 49.91619 49.91787 49.92060 49.92142 49.93695 49.94676 49.95024 49.95246 49.97369 49.98393 49.99023 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 -0.916880 0.284625 0.391103 -0.756347 0.349275 -0.787399 0.387847 0.399940 0.388998 -0.666410 0.392115 -0.794899 0.392816 -0.733091 0.423514 0.309016 -0.756983 0.417543 0.320475 -0.793076 0.432123 0.331312 -0.771541 0.399664 0.395954 -0.748068 0.367991 0.394809 -0.844014 0.466818 0.433163 -0.767590 0.349814 0.407223 -0.768402 0.411395 0.348036 -0.794893 0.449738 0.329223 -0.736097 0.364342 0.486473 0.373028 0.437321 -0.00000 -3.3556 -2.2949 0.4551 4.0907 -144.7519 -108.5745 -78.1145 -10.9821 -3.6683 12.4583 -34.2716 1.9058 32.3658 -10.9821 -3.6683 12.4583 -1.6071 -25.2327 18.6617 -44.3211 -47.7813 -38.3974 -10.5651 -2.2554 40.8399 24.2112 -4725.0472 -2749.4973 -1128.5647 -165.2068 -332.1975 64.3354 156.2566 70.9824 85.1189 -1047.7933 -765.9468 -405.3412 20.1457 -9.3306 -172.5648 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF720 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2271279 RMSD=1.423e-09 Dipole=-0.9419676,-1.2171908,-0.4704035 Quadrupole=-16.1945411,-6.4388076,22.6333487,-10.0739514,-14.2750971,-7.8599956 PG=C01 [X(H30O15)] 0 -0.4653579926 -0.5582348786 1.5694720286 0 -0.4118991736 3.395895301 -0.2266364979 0 2.7358073876 1.6553604068 1.6429430124 0 3.5183909208 0.1867210451 -1.3175827821 0 4.2108153491 0.4185430313 -1.9482355341 0 1.5854418196 2.123088146 -1.1093798588 0 1.7820582275 2.3287623574 -0.168085535 0 2.8570583376 0.920315314 -1.3467456558 0 0.8194519738 1.5080399714 -1.0780643339 0 -1.1999156854 3.4406458534 0.3325830821 0 -0.9470409868 2.9431301991 1.1410251109 0 2.2442537788 2.5026795076 1.5762795675 0 1.3792256674 2.3326517787 2.0004071813 0 -2.8590187555 -2.6631254943 -2.2995560715 0 -1.8909842654 -2.5051912719 -2.3549550377 0 -2.9490593461 -3.5324431332 -1.8899782965 0 -2.8692940726 -1.8334908269 1.8345949848 0 -3.2892254923 -1.4582040205 1.0218343597 0 -3.3740443757 -1.4694335349 2.5723168176 0 -2.8611186626 1.7372242801 -1.0311357523 0 -2.3482898288 2.4174159421 -0.5323402587 0 -3.1302999777 2.1576443987 -1.8570975617 0 -3.9184687077 -0.8406414417 -0.4768234647 0 -3.5416499451 0.0409723171 -0.6555537233 0 -3.5299410369 -1.4394148754 -1.1511727675 0 2.3133210169 -2.3276577021 -1.0848681275 0 2.7472440542 -1.4646214153 -1.2476013748 0 1.4661852816 -2.278916739 -1.5723278465 0 -0.4748718151 0.2751612868 -1.0306884036 0 -0.4805878693 -0.0317269774 -0.0920127899 0 -1.3351501955 0.7266573662 -1.152234921 0 1.8399124295 -2.0284183382 1.5722331643 0 1.9721469083 -2.848467708 2.0632078965 0 1.9897869054 -2.2443247352 0.6172284683 0 -0.3348633704 1.9597631622 2.4995676186 0 -0.4134286132 1.0040298868 2.259960944 0 -0.6330706007 2.0423332039 3.4132657608 0 -0.1626695668 -1.9999212744 -2.4194581236 0 -0.2922181228 -1.1255525369 -1.969144312 0 0.0472677674 -1.788785545 -3.3382772807 0 3.6830412362 0.1062114863 1.493690026 0 3.7689819201 0.1227365132 0.5196027987 0 -1.2884610706 -1.0764390441 1.7252606395 0 3.0734549237 -0.6406196994 1.6569652266 0 0.2993852547 -1.1689999336 1.6573418219 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:-.4654,-.5582,1.5695;-.4119,3.3959,-.2266;2.7358,1.6554,1.6429;3.5184,.1867,-1.3176;4.2108,.4185,-1.9482;1.5854,2.1231,-1.1094;1.7821,2.3288,-.1681;2.8571,.9203,-1.3467;.8195,1.508,-1.0781;-1.1999,3.4406,.3326;-.947,2.9431,1.141;2.2443,2.5027,1.5763;1.3792,2.3327,2.0004;-2.859,-2.6631,-2.2996;-1.891,-2.5052,-2.355;-2.9491,-3.5324,-1.89;-2.8693,-1.8335,1.8346;-3.2892,-1.4582,1.0218;-3.374,-1.4694,2.5723;-2.8611,1.7372,-1.0311;-2.3483,2.4174,-.5323;-3.1303,2.1576,-1.8571;-3.9185,-.8406,-.4768;-3.5417,.041,-.6556;-3.5299,-1.4394,-1.1512;2.3133,-2.3277,-1.0849;2.7472,-1.4646,-1.2476;1.4662,-2.2789,-1.5723;-.4749,.2752,-1.0307;-.4806,-.0317,-.092;-1.3352,.7267,-1.1522;1.8399,-2.0284,1.5722;1.9721,-2.8485,2.0632;1.9898,-2.2443,.6172;-.3349,1.9598,2.4996;-.4134,1.004,2.26;-.6331,2.0423,3.4133;-.1627,-1.9999,-2.4195;-.2922,-1.1256,-1.9691;.0473,-1.7888,-3.3383;3.683,.1062,1.4937;3.769,.1227,.5196;-1.2885,-1.0764,1.7253;3.0735,-.6406,1.657;.2994,-1.169,1.6573; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF720/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/ CONF720 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 1437.5907179896 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) -0.0476418304 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.343272 0.000000 3.892668 4.053745 0.000000 4.975972 5.190004 3.396182 0.000000 5.932534 5.761772 4.074546 0.964840 0.000000 4.309469 2.527577 3.019502 2.743931 3.240639 0.000000 4.050276 2.440420 2.154746 2.987396 3.566053 0.983359 0.000000 4.661425 4.250791 3.081109 0.988115 1.564041 1.766356 2.128048 0.000000 3.595786 2.409388 3.331366 3.014552 3.666817 0.982856 1.558287 2.137627 0.000000 4.249767 0.967315 4.515994 5.964352 6.603881 3.401975 3.221665 5.062731 3.130932 0.000000 3.560217 1.536838 3.933655 5.795052 6.520779 3.485722 3.088560 4.975134 3.178732 0.982368 0.000000 4.087938 3.332190 0.981845 3.919379 4.542378 2.791216 1.812921 3.379864 3.172524 3.780062 3.250816 0.000000 3.456215 3.049318 1.557825 4.493340 5.222403 3.123655 2.205595 3.922004 3.235787 3.265158 2.553965 0.978298 0.000000 5.012939 6.855445 8.092880 7.053882 7.720276 6.639096 7.141548 6.813401 5.694015 6.851044 6.850063 8.231102 7.836465 0.000000 4.606971 6.445173 7.395984 6.130569 6.778318 5.920977 6.452964 5.940917 5.008287 6.561510 6.541950 7.591678 7.284791 0.982397 0.000000 5.194467 7.563449 8.468326 7.482495 8.177866 7.290821 7.726715 7.337109 6.345656 7.524842 7.424831 8.683787 8.262475 0.965181 1.546277 0.000000 2.734132 6.134651 6.604996 7.404053 8.337231 6.645764 6.555163 7.106018 5.766824 5.732310 5.195402 6.709506 5.952660 4.216587 4.354377 4.094539 0.000000 3.013981 5.779270 6.810366 7.383921 8.282156 6.413276 6.440104 7.003166 5.485381 5.370197 4.987161 6.827547 6.092834 3.559290 3.801837 3.591216 0.988819 0.000000 3.208806 6.346642 6.925198 8.085780 9.029393 7.145461 6.965737 7.739289 6.306825 5.818258 5.235424 6.952341 6.113633 5.042350 5.248835 4.934440 0.965165 1.552841 0.000000 4.215681 3.065466 6.203465 6.571473 7.252051 4.463957 4.759608 5.784851 3.687998 2.742439 3.136269 5.783543 5.246457 4.579517 4.548818 5.339919 4.578481 3.822136 4.850837 0.000000 4.100920 2.191001 5.582171 6.325389 7.001579 3.986709 4.147326 5.477245 3.340564 1.764612 2.245000 5.054207 4.507368 5.403314 5.269072 6.132286 4.893264 4.280333 5.079239 0.987143 0.000000 5.120478 3.403141 6.849364 6.955624 7.544849 4.774777 5.197433 6.135137 4.077918 3.188601 3.791088 6.386936 5.936901 4.848627 4.850340 5.693068 5.442966 4.624702 5.730167 0.965103 1.560129 0.000000 4.023811 5.505167 7.416389 7.554418 8.356785 6.283061 6.529659 7.054467 5.322188 5.135668 5.075800 7.305626 6.653723 2.786797 3.226267 3.191012 2.725651 1.738766 3.160543 2.840888 3.617110 3.393536 0.000000 3.843613 4.608125 6.877195 7.092510 7.868564 5.552318 5.814936 6.495726 4.620607 4.244751 4.287448 6.672163 6.043256 3.237418 3.477874 3.826783 3.188497 2.263819 3.567712 1.865866 2.662100 2.468444 0.975284 0.000000 4.191665 5.827279 7.526242 7.235399 8.000414 6.233804 6.586574 6.811779 5.254527 5.607633 5.579628 7.504694 6.947004 1.807315 2.295899 2.294346 3.083271 2.186380 3.726873 3.248503 4.080980 3.687395 0.981952 1.561192 0.000000 4.230536 6.397065 4.846017 2.797937 3.447826 4.509939 4.775456 3.303568 4.116342 6.901110 6.585269 5.515309 5.666564 5.323636 4.395546 5.458238 5.968833 6.048361 6.815987 6.580348 6.674700 7.095582 6.435537 6.330514 5.910760 0.000000 4.367866 5.886185 4.253195 1.823869 2.485807 3.773665 4.060382 2.389521 3.547089 6.491433 6.227484 4.895588 5.180764 5.828654 4.880797 6.093965 6.417281 6.448980 7.215398 6.461610 6.445640 6.930932 6.739078 6.493652 6.277976 0.979593 0.000000 4.069707 6.127118 5.237217 3.218045 3.866599 4.427888 4.827254 3.495783 3.873448 6.591675 6.360481 5.777783 5.834258 4.402711 3.454605 4.600719 5.531899 5.478794 6.423485 5.928561 6.139001 6.394673 5.680076 5.594709 5.083642 0.978587 1.552300 0.000000 2.730471 3.223266 4.400195 4.004532 4.776831 2.768739 3.170977 3.408500 1.788158 3.522001 3.472368 4.376273 4.105909 3.990954 3.389604 4.621454 4.288300 3.890757 4.942718 2.798536 2.889170 3.358272 3.661986 3.098499 3.505387 3.814659 3.668232 3.253366 0.000000 1.742979 3.430953 4.025113 4.188266 5.065330 3.153846 3.270667 3.690613 2.243498 3.571426 3.253880 4.078134 3.664344 4.177851 3.637053 4.645540 3.558664 3.341248 4.187809 3.110959 3.111350 3.863916 3.552668 3.113353 3.521642 3.750065 3.715840 3.321313 0.987585 0.000000 3.132918 2.972197 5.024759 4.886280 5.611264 3.237547 3.640368 4.201184 2.293114 3.096564 3.212853 4.838510 4.459395 3.889621 3.492897 4.613990 4.222453 3.649467 4.780396 1.834255 2.066249 2.401482 3.096149 2.363366 3.083663 4.758647 4.634300 4.130065 0.979133 1.558684 0.000000 2.734176 6.142456 3.791814 4.009385 4.899235 4.948819 4.692236 4.272008 4.535632 6.378711 5.715710 4.549105 4.406189 6.121565 5.437804 6.097807 4.720536 5.190004 5.338350 6.561805 6.460318 7.347547 6.226428 6.181151 6.049727 2.715483 3.015391 3.176584 4.176111 3.484424 5.009410 0.000000 3.380883 7.065347 4.587403 4.799269 5.637080 5.910264 5.640790 5.158932 5.493219 7.253275 6.550930 5.380141 5.215314 6.512160 5.878927 6.349313 4.951969 5.540698 5.544609 7.346019 7.289209 8.152602 6.721791 6.792826 6.526151 3.209054 3.671139 3.714499 5.031615 4.312182 5.835992 0.964895 0.000000 3.126884 6.188076 4.100754 3.462674 4.313402 4.713700 4.644674 3.824173 4.280647 6.524884 5.984063 4.849596 4.820237 5.673971 4.895131 5.686610 5.026075 5.352538 5.761381 6.488538 6.470877 7.191308 6.170475 6.118770 5.851711 1.734575 2.158534 2.251558 3.890756 3.391366 4.797181 0.990511 1.567213 0.000000 2.687456 3.082304 3.202419 5.706302 6.543814 4.091302 3.425477 5.105188 3.786284 2.763540 1.785332 2.792680 1.823817 7.125591 6.776704 7.501098 4.610239 4.753362 4.582718 4.347109 3.668214 5.180169 5.435384 4.890811 5.923752 6.184096 5.938609 6.147399 3.914102 3.271629 3.982058 4.636291 5.350868 5.159608 0.000000 1.708843 3.450245 3.274543 5.378291 6.279757 4.074338 3.531358 4.869438 3.593944 3.204753 2.301493 3.126763 2.246378 6.341777 5.982913 6.650640 3.776736 3.983185 3.870508 4.166543 3.679442 5.065806 4.814365 4.383318 5.226749 5.451898 5.327953 5.384898 3.370964 2.570814 3.545361 3.840086 4.535573 4.361860 0.988438 0.000000 3.192281 3.889722 3.825327 6.561925 7.405783 5.038119 4.329084 6.008131 4.750509 3.430335 2.464364 3.444624 2.475841 7.728682 7.452161 8.035318 4.744988 5.002786 4.533502 4.980963 4.318619 5.833196 5.851340 5.387074 6.430282 6.929015 6.741583 6.923599 4.785045 4.075777 4.802886 5.106473 5.703486 5.750882 0.964671 1.567300 0.000000 4.252252 5.829701 6.185900 4.421056 5.019800 4.665984 5.252442 4.335580 3.881970 6.184608 6.142152 6.483256 6.378388 2.779301 1.801813 3.223808 5.044847 4.680951 5.959208 4.814076 5.277406 5.138914 4.384494 4.323669 3.641597 2.831796 3.182356 1.857050 2.683683 3.064615 3.227196 4.465954 5.037040 3.730183 6.317085 5.566288 7.112086 0.000000 3.587984 4.847076 5.472622 4.082565 4.760460 3.849476 4.413471 3.806691 2.994268 5.193460 5.162957 5.671665 5.523608 3.010277 2.146697 3.585833 4.648756 4.247195 5.499161 3.959116 4.341021 4.341272 3.931652 3.693928 3.354167 3.002638 3.142280 2.140022 1.695895 2.180725 2.277220 4.231135 4.935144 3.626089 5.430504 4.736575 6.254760 0.992011 0.000000 5.085572 6.064162 6.625930 4.475995 4.913211 4.757806 5.478487 4.381820 4.071104 6.509811 6.591193 6.884496 6.874730 3.207789 2.288445 3.757112 5.938597 5.500186 6.836848 5.119996 5.595008 5.278744 4.981361 4.839974 4.207364 3.240869 3.430143 2.317786 3.139661 3.728823 3.607951 5.232983 5.831306 4.430228 6.948243 6.273144 7.792539 0.965857 1.558735 0.000000 4.201958 5.527213 1.821920 2.817241 3.496133 3.904317 3.363773 3.068076 4.096241 6.025769 5.441520 2.796424 3.243665 8.053353 7.259563 8.286964 6.841912 7.161183 7.310852 7.201457 6.769300 7.864971 7.909640 7.537882 7.836541 3.801160 3.295134 4.472555 4.867163 4.457498 5.706848 2.821336 3.461450 3.026601 4.537731 4.263134 5.105111 5.876905 5.413977 6.337016 0.000000 4.415380 5.361922 2.162933 1.855301 2.524469 3.379769 3.047512 2.225083 3.629233 5.977746 5.530069 3.017531 3.575953 7.722634 6.870539 8.018634 7.044341 7.250510 7.600754 6.997828 6.617639 7.575595 7.811393 7.404932 7.648927 3.270735 2.585858 3.930265 4.520722 4.296135 5.404806 3.075192 3.799919 2.962777 4.912889 4.614985 5.606800 5.348050 4.923965 5.691073 0.978011 0.000000 0.985040 4.957826 4.864591 5.827546 6.780235 5.150872 4.960670 5.532593 4.356772 4.727732 4.076130 5.031139 4.337529 4.602540 4.364920 4.675414 1.756165 2.154904 2.285083 4.241188 4.292671 5.165748 3.438272 3.463199 3.664676 4.736582 5.027476 4.461852 3.175532 2.246456 3.396074 3.273592 3.726373 3.652205 3.275275 2.319469 3.606333 4.393054 3.826688 5.284981 5.115479 5.335669 0.000000 3.540853 5.655891 2.320717 3.119358 3.925925 4.183889 3.716954 3.391994 4.144593 6.055775 5.410531 3.251833 3.439289 7.412074 6.649646 7.564002 6.063890 6.446358 6.564682 6.935358 6.598481 7.659340 7.313006 7.040733 7.220010 3.307802 3.036758 3.961776 4.544531 4.007605 5.403411 1.858707 2.500501 2.197102 4.369051 3.902157 4.901139 5.379352 4.971075 5.952188 0.977758 1.536250 4.384166 0.000000 0.982643 4.989345 3.730063 4.588045 5.551555 4.488489 4.214836 4.464468 3.862572 5.025109 4.327791 4.155757 3.680396 5.278728 4.762526 5.359266 3.242452 3.655904 3.797568 5.065850 4.966616 5.931323 4.738436 4.644036 4.756534 3.594181 3.810262 3.608892 3.148108 2.227552 3.762837 1.766088 2.404885 2.257347 3.301632 2.365018 3.776957 4.186194 3.674681 5.040229 3.619679 3.873130 1.591991 2.823942 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:-.267,.3068,1.6758;.5179,2.9434,-1.6852;3.3687,1.1307,.5552;3.0834,-1.564,-1.492;3.6678,-1.8532,-2.2032;1.8541,.8273,-2.0393;2.2896,1.3096,-1.3013;2.662,-.7252,-1.8005;.9704,.5769,-1.6896;-.0937,3.4724,-1.1543;.1709,3.2837,-.2273;3.1306,1.9936,.1519;2.3591,2.3122,.6621;-3.8959,-2.2084,-.6978;-2.9553,-2.4258,-.8796;-4.1389,-2.7555,.0593;-2.8232,.1452,2.6323;-3.2795,.285,1.7662;-3.0432,.9206,3.1632;-2.408,2.0454,-1.5125;-1.6344,2.6483,-1.4007;-2.713,2.167,-2.42;-4.0056,.4299,.193;-3.4427,.9815,-.3816;-3.9472,-.4807,-.1698;1.2989,-3.2029,-.0927;1.9134,-2.6802,-.6484;.4177,-3.0663,-.4957;-.5782,-.0135,-1.0179;-.4761,.1002,-.0422;-1.2839,.6161,-1.2713;1.4851,-1.7304,2.1813;1.4812,-2.279,2.9751;1.3689,-2.345,1.4133;.75,2.7772,1.3838;.3601,1.8945,1.5979;.6814,3.3124,2.1835;-1.2064,-2.6101,-1.2722;-.9911,-1.6421,-1.2484;-1.1396,-2.867,-2.2008;3.7938,-.5713,1.047;3.6786,-.9737,.1631;-1.1516,.2078,2.0976;3.0471,-.9349,1.563;.2978,-.4393,1.9757; 0.3180447 0.2352717 0.1942578 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= 7.58D-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= 524 524 524 524 524 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22712785294 -1147.22712785 1 1.143311426398e+03 -5.586386541323e+03 1.858289730059e+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. PT16310.300S Thu Jul 18 16:43:02 2024 -19.12882 -19.12859 -19.12847 -19.12821 -19.12807 -19.12380 -19.12339 -19.12162 -19.12036 -19.11925 -19.11489 -19.11393 -19.11268 -19.11121 -19.10961 -1.03057 -1.02359 -1.02292 -1.01944 -1.01718 -1.01514 -1.01338 -1.00718 -1.00393 -1.00364 -0.99916 -0.99505 -0.99411 -0.99139 -0.98546 -0.54450 -0.54343 -0.54212 -0.53856 -0.53714 -0.53519 -0.53403 -0.53015 -0.52906 -0.52623 -0.52545 -0.52391 -0.52361 -0.52051 -0.51627 -0.43758 -0.43622 -0.43342 -0.42707 -0.41932 -0.41055 -0.40613 -0.40067 -0.39525 -0.39291 -0.38892 -0.38368 -0.38009 -0.37465 -0.36562 -0.33154 -0.32980 -0.32740 -0.32681 -0.32556 -0.32477 -0.32343 -0.32310 -0.32153 -0.31836 -0.31802 -0.31618 -0.31499 -0.31434 -0.30973 -0.00247 0.02699 0.02958 0.03719 0.05761 0.05839 0.06578 0.07519 0.08209 0.09109 0.10226 0.10390 0.10940 0.10962 0.11497 0.11806 0.12236 0.12831 0.13324 0.13721 0.14385 0.14755 0.15322 0.15626 0.15902 0.16028 0.16609 0.16743 0.17559 0.18065 0.18246 0.18890 0.19381 0.19784 0.20229 0.20388 0.21066 0.21460 0.21787 0.21876 0.22053 0.22860 0.23062 0.23473 0.23662 0.24691 0.24751 0.25041 0.25622 0.25854 0.26175 0.26354 0.26699 0.27050 0.27188 0.27437 0.27832 0.28280 0.28432 0.28680 0.28806 0.29304 0.29477 0.29992 0.30401 0.30509 0.30719 0.31219 0.31725 0.32110 0.32850 0.33009 0.34300 0.34927 0.37760 0.38684 0.38801 0.40547 0.41901 0.43370 0.44633 0.45733 0.46209 0.47608 0.48327 0.48721 0.50349 0.50460 0.51183 0.51602 0.52821 0.53195 0.53427 0.53989 0.54754 0.55763 0.56512 0.56767 0.57024 0.58031 0.58672 0.59915 0.60322 0.60675 0.61118 0.62956 0.63361 0.63952 0.64782 0.65237 0.65627 0.66501 0.66971 0.67449 0.67643 0.68950 0.71388 0.71787 0.73157 0.75058 0.94252 0.94895 0.95905 0.96340 0.96654 0.98108 0.98443 0.98852 0.99295 1.00048 1.00198 1.01008 1.01362 1.01801 1.02712 1.03459 1.04318 1.05009 1.05080 1.05380 1.05854 1.06832 1.07566 1.08129 1.08200 1.09207 1.09793 1.09916 1.10302 1.10886 1.11028 1.11258 1.11944 1.12663 1.13317 1.13584 1.13970 1.14207 1.15318 1.16104 1.16679 1.17674 1.19221 1.20482 1.22562 1.23972 1.24712 1.25202 1.26181 1.27231 1.28098 1.28328 1.29386 1.31180 1.31197 1.31955 1.32619 1.33281 1.33552 1.34639 1.35054 1.35784 1.36466 1.36784 1.37291 1.38129 1.38523 1.39461 1.40131 1.41010 1.41412 1.41781 1.42506 1.43622 1.44510 1.45021 1.45782 1.46988 1.47724 1.49290 1.50406 1.50727 1.51825 1.52779 1.53129 1.55228 1.55790 1.56657 1.57386 1.59132 1.59702 1.60218 1.60505 1.63050 1.63446 1.63770 1.64597 1.65284 1.66204 1.66752 1.68058 1.69264 1.69882 1.70910 1.71858 1.72750 1.74330 1.74837 1.75280 1.76880 1.78040 1.78120 1.78879 1.80530 1.81033 1.82387 1.83167 1.83831 1.85197 1.88874 2.01311 2.02988 2.03369 2.04050 2.04628 2.05046 2.05853 2.07685 2.21057 2.21855 2.24346 2.26038 2.26704 2.29040 2.30165 2.30765 2.32809 2.34278 2.35075 2.35450 2.35915 2.37303 2.38870 2.42010 2.43021 2.43721 2.46080 2.47924 2.52450 2.54393 2.55680 2.57000 2.57293 2.57858 2.60621 2.61343 2.63288 2.66678 2.68139 2.69638 2.70772 2.71555 2.72224 2.73246 2.74171 2.75573 2.75930 2.76785 2.77681 2.78575 2.79291 2.80483 2.81585 2.83501 2.85256 2.86181 2.86871 2.87395 2.90434 2.95521 3.07339 3.07698 3.07899 3.08040 3.08685 3.09101 3.09446 3.09786 3.10285 3.10855 3.11401 3.11963 3.12135 3.12401 3.12833 3.13193 3.13958 3.14355 3.14693 3.15279 3.15837 3.16535 3.17287 3.17498 3.18146 3.18204 3.19049 3.19332 3.19932 3.21929 3.28630 3.29348 3.29675 3.30530 3.31197 3.31864 3.32710 3.33345 3.33745 3.34494 3.35327 3.35820 3.36320 3.37200 3.39410 3.68313 3.70031 3.70351 3.71321 3.71434 3.72240 3.72866 3.73082 3.74360 3.74873 3.76045 3.77243 3.77635 3.79536 3.81509 3.90495 3.90952 3.91366 3.92094 3.92323 3.93136 3.93412 3.93820 3.94400 3.94904 3.95563 3.96291 3.96730 3.98798 4.00116 5.00192 5.01295 5.01546 5.02279 5.02386 5.02943 5.03771 5.04188 5.04847 5.05684 5.06715 5.09525 5.11758 5.15178 5.21632 5.35609 5.37146 5.40046 5.41050 5.41268 5.43246 5.43898 5.44769 5.45626 5.47190 5.47432 5.48777 5.52036 5.52978 5.56315 5.65990 5.66390 5.66635 5.66939 5.67370 5.67976 5.68259 5.68484 5.71988 5.73590 5.74287 5.75970 5.77376 5.77613 5.79513 49.88087 49.88502 49.89594 49.90653 49.91619 49.91787 49.92060 49.92142 49.93695 49.94676 49.95024 49.95246 49.97369 49.98393 49.99023 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 -0.916880 0.284625 0.391103 -0.756347 0.349275 -0.787399 0.387847 0.399940 0.388998 -0.666410 0.392115 -0.794899 0.392816 -0.733091 0.423514 0.309016 -0.756983 0.417543 0.320475 -0.793076 0.432123 0.331312 -0.771541 0.399664 0.395954 -0.748068 0.367991 0.394809 -0.844014 0.466818 0.433163 -0.767590 0.349814 0.407223 -0.768402 0.411395 0.348036 -0.794893 0.449738 0.329223 -0.736097 0.364342 0.486473 0.373028 0.437321 -0.00000 -3.3556 -2.2949 0.4551 4.0907 -144.7519 -108.5745 -78.1145 -10.9821 -3.6683 12.4583 -34.2716 1.9058 32.3658 -10.9821 -3.6683 12.4583 -1.6071 -25.2327 18.6617 -44.3211 -47.7813 -38.3974 -10.5651 -2.2554 40.8399 24.2112 -4725.0472 -2749.4973 -1128.5647 -165.2068 -332.1975 64.3354 156.2566 70.9824 85.1189 -1047.7933 -765.9468 -405.3412 20.1457 -9.3306 -172.5648 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF720water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2271279 RMSD=1.423e-09 Dipole=-0.9419676,-1.2171908,-0.4704035 Quadrupole=-16.1945411,-6.4388076,22.6333487,-10.0739514,-14.2750971,-7.8599956 PG=C01 [X(H30O15)] 0 -0.4653579926 -0.5582348786 1.5694720286 0 -0.4118991736 3.395895301 -0.2266364979 0 2.7358073876 1.6553604068 1.6429430124 0 3.5183909208 0.1867210451 -1.3175827821 0 4.2108153491 0.4185430313 -1.9482355341 0 1.5854418196 2.123088146 -1.1093798588 0 1.7820582275 2.3287623574 -0.168085535 0 2.8570583376 0.920315314 -1.3467456558 0 0.8194519738 1.5080399714 -1.0780643339 0 -1.1999156854 3.4406458534 0.3325830821 0 -0.9470409868 2.9431301991 1.1410251109 0 2.2442537788 2.5026795076 1.5762795675 0 1.3792256674 2.3326517787 2.0004071813 0 -2.8590187555 -2.6631254943 -2.2995560715 0 -1.8909842654 -2.5051912719 -2.3549550377 0 -2.9490593461 -3.5324431332 -1.8899782965 0 -2.8692940726 -1.8334908269 1.8345949848 0 -3.2892254923 -1.4582040205 1.0218343597 0 -3.3740443757 -1.4694335349 2.5723168176 0 -2.8611186626 1.7372242801 -1.0311357523 0 -2.3482898288 2.4174159421 -0.5323402587 0 -3.1302999777 2.1576443987 -1.8570975617 0 -3.9184687077 -0.8406414417 -0.4768234647 0 -3.5416499451 0.0409723171 -0.6555537233 0 -3.5299410369 -1.4394148754 -1.1511727675 0 2.3133210169 -2.3276577021 -1.0848681275 0 2.7472440542 -1.4646214153 -1.2476013748 0 1.4661852816 -2.278916739 -1.5723278465 0 -0.4748718151 0.2751612868 -1.0306884036 0 -0.4805878693 -0.0317269774 -0.0920127899 0 -1.3351501955 0.7266573662 -1.152234921 0 1.8399124295 -2.0284183382 1.5722331643 0 1.9721469083 -2.848467708 2.0632078965 0 1.9897869054 -2.2443247352 0.6172284683 0 -0.3348633704 1.9597631622 2.4995676186 0 -0.4134286132 1.0040298868 2.259960944 0 -0.6330706007 2.0423332039 3.4132657608 0 -0.1626695668 -1.9999212744 -2.4194581236 0 -0.2922181228 -1.1255525369 -1.969144312 0 0.0472677674 -1.788785545 -3.3382772807 0 3.6830412362 0.1062114863 1.493690026 0 3.7689819201 0.1227365132 0.5196027987 0 -1.2884610706 -1.0764390441 1.7252606395 0 3.0734549237 -0.6406196994 1.6569652266 0 0.2993852547 -1.1689999336 1.6573418219 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:-.4654,-.5582,1.5695;-.4119,3.3959,-.2266;2.7358,1.6554,1.6429;3.5184,.1867,-1.3176;4.2108,.4185,-1.9482;1.5854,2.1231,-1.1094;1.7821,2.3288,-.1681;2.8571,.9203,-1.3467;.8195,1.508,-1.0781;-1.1999,3.4406,.3326;-.947,2.9431,1.141;2.2443,2.5027,1.5763;1.3792,2.3327,2.0004;-2.859,-2.6631,-2.2996;-1.891,-2.5052,-2.355;-2.9491,-3.5324,-1.89;-2.8693,-1.8335,1.8346;-3.2892,-1.4582,1.0218;-3.374,-1.4694,2.5723;-2.8611,1.7372,-1.0311;-2.3483,2.4174,-.5323;-3.1303,2.1576,-1.8571;-3.9185,-.8406,-.4768;-3.5417,.041,-.6556;-3.5299,-1.4394,-1.1512;2.3133,-2.3277,-1.0849;2.7472,-1.4646,-1.2476;1.4662,-2.2789,-1.5723;-.4749,.2752,-1.0307;-.4806,-.0317,-.092;-1.3352,.7267,-1.1522;1.8399,-2.0284,1.5722;1.9721,-2.8485,2.0632;1.9898,-2.2443,.6172;-.3349,1.9598,2.4996;-.4134,1.004,2.26;-.6331,2.0423,3.4133;-.1627,-1.9999,-2.4195;-.2922,-1.1256,-1.9691;.0473,-1.7888,-3.3383;3.683,.1062,1.4937;3.769,.1227,.5196;-1.2885,-1.0764,1.7253;3.0735,-.6406,1.657;.2994,-1.169,1.6573; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF720/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/ CONF720 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 1437.5907179896 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) -0.0476418304 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.343272 0.000000 3.892668 4.053745 0.000000 4.975972 5.190004 3.396182 0.000000 5.932534 5.761772 4.074546 0.964840 0.000000 4.309469 2.527577 3.019502 2.743931 3.240639 0.000000 4.050276 2.440420 2.154746 2.987396 3.566053 0.983359 0.000000 4.661425 4.250791 3.081109 0.988115 1.564041 1.766356 2.128048 0.000000 3.595786 2.409388 3.331366 3.014552 3.666817 0.982856 1.558287 2.137627 0.000000 4.249767 0.967315 4.515994 5.964352 6.603881 3.401975 3.221665 5.062731 3.130932 0.000000 3.560217 1.536838 3.933655 5.795052 6.520779 3.485722 3.088560 4.975134 3.178732 0.982368 0.000000 4.087938 3.332190 0.981845 3.919379 4.542378 2.791216 1.812921 3.379864 3.172524 3.780062 3.250816 0.000000 3.456215 3.049318 1.557825 4.493340 5.222403 3.123655 2.205595 3.922004 3.235787 3.265158 2.553965 0.978298 0.000000 5.012939 6.855445 8.092880 7.053882 7.720276 6.639096 7.141548 6.813401 5.694015 6.851044 6.850063 8.231102 7.836465 0.000000 4.606971 6.445173 7.395984 6.130569 6.778318 5.920977 6.452964 5.940917 5.008287 6.561510 6.541950 7.591678 7.284791 0.982397 0.000000 5.194467 7.563449 8.468326 7.482495 8.177866 7.290821 7.726715 7.337109 6.345656 7.524842 7.424831 8.683787 8.262475 0.965181 1.546277 0.000000 2.734132 6.134651 6.604996 7.404053 8.337231 6.645764 6.555163 7.106018 5.766824 5.732310 5.195402 6.709506 5.952660 4.216587 4.354377 4.094539 0.000000 3.013981 5.779270 6.810366 7.383921 8.282156 6.413276 6.440104 7.003166 5.485381 5.370197 4.987161 6.827547 6.092834 3.559290 3.801837 3.591216 0.988819 0.000000 3.208806 6.346642 6.925198 8.085780 9.029393 7.145461 6.965737 7.739289 6.306825 5.818258 5.235424 6.952341 6.113633 5.042350 5.248835 4.934440 0.965165 1.552841 0.000000 4.215681 3.065466 6.203465 6.571473 7.252051 4.463957 4.759608 5.784851 3.687998 2.742439 3.136269 5.783543 5.246457 4.579517 4.548818 5.339919 4.578481 3.822136 4.850837 0.000000 4.100920 2.191001 5.582171 6.325389 7.001579 3.986709 4.147326 5.477245 3.340564 1.764612 2.245000 5.054207 4.507368 5.403314 5.269072 6.132286 4.893264 4.280333 5.079239 0.987143 0.000000 5.120478 3.403141 6.849364 6.955624 7.544849 4.774777 5.197433 6.135137 4.077918 3.188601 3.791088 6.386936 5.936901 4.848627 4.850340 5.693068 5.442966 4.624702 5.730167 0.965103 1.560129 0.000000 4.023811 5.505167 7.416389 7.554418 8.356785 6.283061 6.529659 7.054467 5.322188 5.135668 5.075800 7.305626 6.653723 2.786797 3.226267 3.191012 2.725651 1.738766 3.160543 2.840888 3.617110 3.393536 0.000000 3.843613 4.608125 6.877195 7.092510 7.868564 5.552318 5.814936 6.495726 4.620607 4.244751 4.287448 6.672163 6.043256 3.237418 3.477874 3.826783 3.188497 2.263819 3.567712 1.865866 2.662100 2.468444 0.975284 0.000000 4.191665 5.827279 7.526242 7.235399 8.000414 6.233804 6.586574 6.811779 5.254527 5.607633 5.579628 7.504694 6.947004 1.807315 2.295899 2.294346 3.083271 2.186380 3.726873 3.248503 4.080980 3.687395 0.981952 1.561192 0.000000 4.230536 6.397065 4.846017 2.797937 3.447826 4.509939 4.775456 3.303568 4.116342 6.901110 6.585269 5.515309 5.666564 5.323636 4.395546 5.458238 5.968833 6.048361 6.815987 6.580348 6.674700 7.095582 6.435537 6.330514 5.910760 0.000000 4.367866 5.886185 4.253195 1.823869 2.485807 3.773665 4.060382 2.389521 3.547089 6.491433 6.227484 4.895588 5.180764 5.828654 4.880797 6.093965 6.417281 6.448980 7.215398 6.461610 6.445640 6.930932 6.739078 6.493652 6.277976 0.979593 0.000000 4.069707 6.127118 5.237217 3.218045 3.866599 4.427888 4.827254 3.495783 3.873448 6.591675 6.360481 5.777783 5.834258 4.402711 3.454605 4.600719 5.531899 5.478794 6.423485 5.928561 6.139001 6.394673 5.680076 5.594709 5.083642 0.978587 1.552300 0.000000 2.730471 3.223266 4.400195 4.004532 4.776831 2.768739 3.170977 3.408500 1.788158 3.522001 3.472368 4.376273 4.105909 3.990954 3.389604 4.621454 4.288300 3.890757 4.942718 2.798536 2.889170 3.358272 3.661986 3.098499 3.505387 3.814659 3.668232 3.253366 0.000000 1.742979 3.430953 4.025113 4.188266 5.065330 3.153846 3.270667 3.690613 2.243498 3.571426 3.253880 4.078134 3.664344 4.177851 3.637053 4.645540 3.558664 3.341248 4.187809 3.110959 3.111350 3.863916 3.552668 3.113353 3.521642 3.750065 3.715840 3.321313 0.987585 0.000000 3.132918 2.972197 5.024759 4.886280 5.611264 3.237547 3.640368 4.201184 2.293114 3.096564 3.212853 4.838510 4.459395 3.889621 3.492897 4.613990 4.222453 3.649467 4.780396 1.834255 2.066249 2.401482 3.096149 2.363366 3.083663 4.758647 4.634300 4.130065 0.979133 1.558684 0.000000 2.734176 6.142456 3.791814 4.009385 4.899235 4.948819 4.692236 4.272008 4.535632 6.378711 5.715710 4.549105 4.406189 6.121565 5.437804 6.097807 4.720536 5.190004 5.338350 6.561805 6.460318 7.347547 6.226428 6.181151 6.049727 2.715483 3.015391 3.176584 4.176111 3.484424 5.009410 0.000000 3.380883 7.065347 4.587403 4.799269 5.637080 5.910264 5.640790 5.158932 5.493219 7.253275 6.550930 5.380141 5.215314 6.512160 5.878927 6.349313 4.951969 5.540698 5.544609 7.346019 7.289209 8.152602 6.721791 6.792826 6.526151 3.209054 3.671139 3.714499 5.031615 4.312182 5.835992 0.964895 0.000000 3.126884 6.188076 4.100754 3.462674 4.313402 4.713700 4.644674 3.824173 4.280647 6.524884 5.984063 4.849596 4.820237 5.673971 4.895131 5.686610 5.026075 5.352538 5.761381 6.488538 6.470877 7.191308 6.170475 6.118770 5.851711 1.734575 2.158534 2.251558 3.890756 3.391366 4.797181 0.990511 1.567213 0.000000 2.687456 3.082304 3.202419 5.706302 6.543814 4.091302 3.425477 5.105188 3.786284 2.763540 1.785332 2.792680 1.823817 7.125591 6.776704 7.501098 4.610239 4.753362 4.582718 4.347109 3.668214 5.180169 5.435384 4.890811 5.923752 6.184096 5.938609 6.147399 3.914102 3.271629 3.982058 4.636291 5.350868 5.159608 0.000000 1.708843 3.450245 3.274543 5.378291 6.279757 4.074338 3.531358 4.869438 3.593944 3.204753 2.301493 3.126763 2.246378 6.341777 5.982913 6.650640 3.776736 3.983185 3.870508 4.166543 3.679442 5.065806 4.814365 4.383318 5.226749 5.451898 5.327953 5.384898 3.370964 2.570814 3.545361 3.840086 4.535573 4.361860 0.988438 0.000000 3.192281 3.889722 3.825327 6.561925 7.405783 5.038119 4.329084 6.008131 4.750509 3.430335 2.464364 3.444624 2.475841 7.728682 7.452161 8.035318 4.744988 5.002786 4.533502 4.980963 4.318619 5.833196 5.851340 5.387074 6.430282 6.929015 6.741583 6.923599 4.785045 4.075777 4.802886 5.106473 5.703486 5.750882 0.964671 1.567300 0.000000 4.252252 5.829701 6.185900 4.421056 5.019800 4.665984 5.252442 4.335580 3.881970 6.184608 6.142152 6.483256 6.378388 2.779301 1.801813 3.223808 5.044847 4.680951 5.959208 4.814076 5.277406 5.138914 4.384494 4.323669 3.641597 2.831796 3.182356 1.857050 2.683683 3.064615 3.227196 4.465954 5.037040 3.730183 6.317085 5.566288 7.112086 0.000000 3.587984 4.847076 5.472622 4.082565 4.760460 3.849476 4.413471 3.806691 2.994268 5.193460 5.162957 5.671665 5.523608 3.010277 2.146697 3.585833 4.648756 4.247195 5.499161 3.959116 4.341021 4.341272 3.931652 3.693928 3.354167 3.002638 3.142280 2.140022 1.695895 2.180725 2.277220 4.231135 4.935144 3.626089 5.430504 4.736575 6.254760 0.992011 0.000000 5.085572 6.064162 6.625930 4.475995 4.913211 4.757806 5.478487 4.381820 4.071104 6.509811 6.591193 6.884496 6.874730 3.207789 2.288445 3.757112 5.938597 5.500186 6.836848 5.119996 5.595008 5.278744 4.981361 4.839974 4.207364 3.240869 3.430143 2.317786 3.139661 3.728823 3.607951 5.232983 5.831306 4.430228 6.948243 6.273144 7.792539 0.965857 1.558735 0.000000 4.201958 5.527213 1.821920 2.817241 3.496133 3.904317 3.363773 3.068076 4.096241 6.025769 5.441520 2.796424 3.243665 8.053353 7.259563 8.286964 6.841912 7.161183 7.310852 7.201457 6.769300 7.864971 7.909640 7.537882 7.836541 3.801160 3.295134 4.472555 4.867163 4.457498 5.706848 2.821336 3.461450 3.026601 4.537731 4.263134 5.105111 5.876905 5.413977 6.337016 0.000000 4.415380 5.361922 2.162933 1.855301 2.524469 3.379769 3.047512 2.225083 3.629233 5.977746 5.530069 3.017531 3.575953 7.722634 6.870539 8.018634 7.044341 7.250510 7.600754 6.997828 6.617639 7.575595 7.811393 7.404932 7.648927 3.270735 2.585858 3.930265 4.520722 4.296135 5.404806 3.075192 3.799919 2.962777 4.912889 4.614985 5.606800 5.348050 4.923965 5.691073 0.978011 0.000000 0.985040 4.957826 4.864591 5.827546 6.780235 5.150872 4.960670 5.532593 4.356772 4.727732 4.076130 5.031139 4.337529 4.602540 4.364920 4.675414 1.756165 2.154904 2.285083 4.241188 4.292671 5.165748 3.438272 3.463199 3.664676 4.736582 5.027476 4.461852 3.175532 2.246456 3.396074 3.273592 3.726373 3.652205 3.275275 2.319469 3.606333 4.393054 3.826688 5.284981 5.115479 5.335669 0.000000 3.540853 5.655891 2.320717 3.119358 3.925925 4.183889 3.716954 3.391994 4.144593 6.055775 5.410531 3.251833 3.439289 7.412074 6.649646 7.564002 6.063890 6.446358 6.564682 6.935358 6.598481 7.659340 7.313006 7.040733 7.220010 3.307802 3.036758 3.961776 4.544531 4.007605 5.403411 1.858707 2.500501 2.197102 4.369051 3.902157 4.901139 5.379352 4.971075 5.952188 0.977758 1.536250 4.384166 0.000000 0.982643 4.989345 3.730063 4.588045 5.551555 4.488489 4.214836 4.464468 3.862572 5.025109 4.327791 4.155757 3.680396 5.278728 4.762526 5.359266 3.242452 3.655904 3.797568 5.065850 4.966616 5.931323 4.738436 4.644036 4.756534 3.594181 3.810262 3.608892 3.148108 2.227552 3.762837 1.766088 2.404885 2.257347 3.301632 2.365018 3.776957 4.186194 3.674681 5.040229 3.619679 3.873130 1.591991 2.823942 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:-.267,.3068,1.6758;.5179,2.9434,-1.6852;3.3687,1.1307,.5552;3.0834,-1.564,-1.492;3.6678,-1.8532,-2.2032;1.8541,.8273,-2.0393;2.2896,1.3096,-1.3013;2.662,-.7252,-1.8005;.9704,.5769,-1.6896;-.0937,3.4724,-1.1543;.1709,3.2837,-.2273;3.1306,1.9936,.1519;2.3591,2.3122,.6621;-3.8959,-2.2084,-.6978;-2.9553,-2.4258,-.8796;-4.1389,-2.7555,.0593;-2.8232,.1452,2.6323;-3.2795,.285,1.7662;-3.0432,.9206,3.1632;-2.408,2.0454,-1.5125;-1.6344,2.6483,-1.4007;-2.713,2.167,-2.42;-4.0056,.4299,.193;-3.4427,.9815,-.3816;-3.9472,-.4807,-.1698;1.2989,-3.2029,-.0927;1.9134,-2.6802,-.6484;.4177,-3.0663,-.4957;-.5782,-.0135,-1.0179;-.4761,.1002,-.0422;-1.2839,.6161,-1.2713;1.4851,-1.7304,2.1813;1.4812,-2.279,2.9751;1.3689,-2.345,1.4133;.75,2.7772,1.3838;.3601,1.8945,1.5979;.6814,3.3124,2.1835;-1.2064,-2.6101,-1.2722;-.9911,-1.6421,-1.2484;-1.1396,-2.867,-2.2008;3.7938,-.5713,1.047;3.6786,-.9737,.1631;-1.1516,.2078,2.0976;3.0471,-.9349,1.563;.2978,-.4393,1.9757; 0.3180447 0.2352717 0.1942578 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= 4.71D-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 -1147.23883461294 -1147.26707342285 -0.028238809906 -1147.26718692472 -0.000113501872 -1147.26720817125 -0.000021246535 -1147.26721938211 -0.000011210860 -1147.26721946668 -0.000000084569 -1147.26721948656 -0.000000019874 -1147.26721948704 -0.000000000487 -1147.26721949 8 1.143209993150e+03 -5.586766290095e+03 1.858730820445e+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. PT3713.300S Thu Jul 18 16:47:00 2024 -19.12855 -19.12830 -19.12828 -19.12798 -19.12773 -19.12359 -19.12320 -19.12142 -19.12002 -19.11898 -19.11479 -19.11380 -19.11266 -19.11093 -19.10942 -1.02967 -1.02266 -1.02200 -1.01852 -1.01627 -1.01415 -1.01243 -1.00612 -1.00289 -1.00261 -0.99814 -0.99405 -0.99310 -0.99042 -0.98430 -0.54350 -0.54250 -0.54106 -0.53749 -0.53601 -0.53420 -0.53302 -0.52908 -0.52800 -0.52516 -0.52439 -0.52287 -0.52260 -0.51935 -0.51525 -0.43755 -0.43614 -0.43346 -0.42716 -0.41937 -0.41069 -0.40627 -0.40079 -0.39538 -0.39311 -0.38900 -0.38372 -0.38023 -0.37487 -0.36578 -0.33175 -0.33001 -0.32763 -0.32699 -0.32569 -0.32489 -0.32368 -0.32329 -0.32175 -0.31862 -0.31810 -0.31631 -0.31519 -0.31457 -0.30994 -0.00331 0.02580 0.02835 0.03574 0.05598 0.05662 0.06437 0.07384 0.08077 0.08974 0.10096 0.10266 0.10810 0.10856 0.11403 0.11681 0.12110 0.12672 0.13157 0.13576 0.14270 0.14618 0.15183 0.15448 0.15752 0.15828 0.16420 0.16547 0.17339 0.17823 0.18045 0.18529 0.19094 0.19460 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0.88529 0.88691 0.88824 0.89488 0.90113 0.90335 0.90682 0.91387 0.91678 0.92065 0.92280 0.93270 0.93777 0.94089 0.94445 0.94786 0.95218 0.96211 0.97065 0.97764 0.97958 0.98404 0.99076 0.99171 0.99685 1.00140 1.00440 1.00781 1.01309 1.01903 1.02390 1.02812 1.02954 1.03380 1.03799 1.04063 1.04419 1.05437 1.05606 1.05712 1.05947 1.06701 1.07084 1.07483 1.08290 1.08490 1.08967 1.09144 1.09822 1.10646 1.11255 1.11504 1.12163 1.12285 1.12675 1.13419 1.13866 1.14099 1.14251 1.14827 1.15500 1.16159 1.16530 1.17356 1.17935 1.18848 1.19159 1.19412 1.20556 1.20744 1.21041 1.21722 1.22658 1.23154 1.23558 1.24104 1.25415 1.26035 1.26896 1.27486 1.27909 1.28864 1.29306 1.30235 1.30471 1.31462 1.33077 1.33325 1.34344 1.34748 1.35141 1.35364 1.36429 1.36950 1.37246 1.38691 1.39699 1.40060 1.40871 1.41406 1.41656 1.42431 1.42873 1.43662 1.44458 1.46151 1.46600 1.47458 1.49122 1.50013 1.50337 1.51186 1.51774 1.52244 1.52540 1.53546 1.54010 1.55216 1.55599 1.56187 1.56370 1.56947 1.57551 1.57993 1.58401 1.59282 1.59907 1.61295 1.61574 1.63211 1.64611 1.65205 1.65687 1.67502 1.67646 1.68629 1.70281 1.70938 1.71841 1.73248 1.74299 1.75149 1.76071 1.77290 1.78868 1.80535 1.82649 1.83643 1.84672 1.85661 1.86499 1.87044 1.88439 1.91185 1.93691 1.95419 1.97554 1.99832 2.01727 2.02369 2.05774 2.08820 2.09539 2.10765 2.11498 2.16024 2.17088 2.18600 2.20724 2.20819 2.22732 2.23832 2.24724 2.26114 2.26995 2.27496 2.28351 2.29236 2.31167 2.31973 2.34548 2.35633 2.36900 2.37886 2.39635 2.46135 2.69346 2.71974 2.73204 2.73480 2.74799 2.75223 2.75976 2.77220 2.78293 2.79296 2.79865 2.80436 2.81850 2.82666 2.83757 2.84511 2.85370 2.86700 2.87971 2.88627 2.90936 2.91342 2.91612 2.95546 2.98429 3.00137 3.01517 3.04010 3.05851 3.08296 3.11016 3.12089 3.13353 3.15494 3.15772 3.16740 3.17110 3.17455 3.18209 3.19872 3.20360 3.21284 3.22872 3.23929 3.24598 3.25625 3.26564 3.27528 3.28656 3.29531 3.30393 3.30690 3.31038 3.31432 3.33510 3.33639 3.34273 3.34922 3.35462 3.36575 3.37500 3.38248 3.38606 3.39563 3.39718 3.40171 3.41147 3.42345 3.42720 3.43402 3.44156 3.44652 3.44809 3.45579 3.46576 3.47119 3.47657 3.48012 3.48504 3.49902 3.50172 3.51453 3.51893 3.52195 3.52421 3.53145 3.54046 3.54373 3.55062 3.55396 3.55808 3.57133 3.57586 3.57836 3.59624 3.60357 3.61165 3.62450 3.63065 3.63866 3.64614 3.65899 3.67456 3.70449 3.71545 3.79147 3.82095 3.82165 3.83240 3.85403 3.86433 3.86554 3.91161 3.91930 3.93384 3.93669 3.95178 3.97785 3.99365 4.01238 4.02670 4.03444 4.03753 4.04277 4.06829 4.07759 4.09099 4.10407 4.10959 4.11674 4.13576 4.14471 4.16070 4.16378 4.17336 4.18317 4.18952 4.19717 4.20564 4.21373 4.22787 4.23241 4.23807 4.24731 4.25268 4.27041 4.27301 4.29675 4.30507 4.31201 4.31925 4.33767 4.34312 4.35040 4.36148 4.37024 4.38284 4.39507 4.39866 4.41501 4.42733 4.44821 4.44917 4.47047 4.50240 4.63901 4.64431 4.64853 4.65147 4.65381 4.66654 4.68629 4.68819 4.73478 4.74384 4.75315 4.76558 4.79184 4.80686 4.83155 4.83931 4.85293 4.85576 4.86574 4.87759 4.88356 4.89871 4.89964 4.90368 4.91719 4.92566 4.93449 4.94711 4.96126 4.98244 5.02091 5.03402 5.03556 5.03952 5.05492 5.05904 5.06165 5.07056 5.07539 5.10171 5.14174 5.16224 5.17122 5.17239 5.18432 5.18745 5.19221 5.19890 5.20641 5.21511 5.23236 5.23900 5.24556 5.25429 5.26382 5.27202 5.27720 5.28536 5.29286 5.29671 5.30054 5.30965 5.31099 5.31398 5.31556 5.32048 5.33504 5.34129 5.34572 5.34888 5.36062 5.36560 5.36810 5.37431 5.38490 5.38678 5.39521 5.40014 5.40212 5.41055 5.41209 5.41771 5.42375 5.42800 5.42935 5.43781 5.44829 5.45404 5.45968 5.46389 5.46762 5.47020 5.47574 5.48535 5.48916 5.49898 5.50934 5.53403 5.54714 5.55477 5.55840 5.57043 5.57494 5.57586 5.57936 5.58369 5.58803 5.59190 5.59245 5.59589 5.59669 5.59937 5.60489 5.60710 5.61197 5.61934 5.62354 5.63730 5.65351 5.65706 5.66777 5.67452 5.68117 5.69945 5.70762 5.71019 5.71972 5.72573 5.73449 5.74339 5.74828 5.75916 5.76388 5.78796 5.79505 5.80173 5.82361 5.85504 5.86574 5.87199 5.89775 5.90405 5.92017 5.93670 5.94546 5.96118 5.98928 5.99539 6.02428 6.05312 6.93599 6.94628 6.95081 6.96097 6.96273 6.96727 6.97736 6.98107 6.99020 6.99441 7.00084 7.00198 7.01345 7.01799 7.01897 7.02659 7.03630 7.03894 7.04519 7.05771 7.06499 7.07756 7.08804 7.10034 7.11431 7.11950 7.13754 7.15429 7.15834 7.20258 14.36153 14.37249 14.37834 14.38146 14.38374 14.38515 14.38897 14.39107 14.39312 14.39513 14.39678 14.39735 14.39995 14.40170 14.40561 14.40647 14.40849 14.40965 14.41339 14.41830 14.42392 14.43038 14.43201 14.44096 14.44560 14.44608 14.44809 14.45364 14.46028 14.46660 14.46931 14.47256 14.47481 14.47809 14.48046 14.48462 14.48598 14.49651 14.51377 14.52142 14.52321 14.52636 14.52893 14.57395 14.59427 14.66736 14.67324 14.67621 14.67747 14.68106 14.69104 14.69302 14.69492 14.69858 14.70284 14.71619 14.71861 14.73965 14.75379 14.75809 15.05062 15.05257 15.05534 15.06188 15.06330 15.06447 15.06761 15.07037 15.07417 15.07624 15.07824 15.08035 15.08587 15.09360 15.09544 50.00568 50.02101 50.02372 50.02865 50.03370 50.04067 50.04594 50.04830 50.06293 50.06707 50.07986 50.09069 50.10269 50.11478 50.17100 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 -0.988746 0.288722 0.434339 -0.748918 0.310328 -0.915969 0.439508 0.462513 0.460219 -0.719990 0.428896 -0.864614 0.415082 -0.772643 0.484674 0.291977 -0.839164 0.520520 0.297767 -0.794516 0.489511 0.273772 -0.849527 0.412389 0.452662 -0.836153 0.409618 0.426492 -0.933494 0.555414 0.437190 -0.792149 0.312312 0.486243 -0.789795 0.488590 0.310433 -0.911611 0.601461 0.298761 -0.811373 0.400367 0.512567 0.402773 0.463564 -0.00000 -3.2938 -2.2101 0.4409 3.9910 -141.9653 -106.9201 -77.5355 -10.6377 -3.5566 11.8761 -33.1583 1.8869 31.2715 -10.6377 -3.5566 11.8761 -1.7206 -23.4471 18.3923 -42.8904 -46.2824 -38.0513 -10.1380 -2.3725 39.6495 23.4026 -4644.5053 -2710.3203 -1120.2524 -157.6554 -321.5821 61.5722 150.7126 68.0541 80.3431 -1037.0062 -758.4825 -404.8987 19.3949 -9.2571 -168.0008 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF720 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2672195 RMSD=6.642e-09 Dipole=-0.9301817,-1.1795037,-0.4571374 Quadrupole=-15.6640962,-6.1161102,21.7802064,-9.7737041,-13.7776456,-7.6620341 PG=C01 [X(H30O15)] 0 -0.4653579926 -0.5582348786 1.5694720286 0 -0.4118991736 3.395895301 -0.2266364979 0 2.7358073876 1.6553604068 1.6429430124 0 3.5183909208 0.1867210451 -1.3175827821 0 4.2108153491 0.4185430313 -1.9482355341 0 1.5854418196 2.123088146 -1.1093798588 0 1.7820582275 2.3287623574 -0.168085535 0 2.8570583376 0.920315314 -1.3467456558 0 0.8194519738 1.5080399714 -1.0780643339 0 -1.1999156854 3.4406458534 0.3325830821 0 -0.9470409868 2.9431301991 1.1410251109 0 2.2442537788 2.5026795076 1.5762795675 0 1.3792256674 2.3326517787 2.0004071813 0 -2.8590187555 -2.6631254943 -2.2995560715 0 -1.8909842654 -2.5051912719 -2.3549550377 0 -2.9490593461 -3.5324431332 -1.8899782965 0 -2.8692940726 -1.8334908269 1.8345949848 0 -3.2892254923 -1.4582040205 1.0218343597 0 -3.3740443757 -1.4694335349 2.5723168176 0 -2.8611186626 1.7372242801 -1.0311357523 0 -2.3482898288 2.4174159421 -0.5323402587 0 -3.1302999777 2.1576443987 -1.8570975617 0 -3.9184687077 -0.8406414417 -0.4768234647 0 -3.5416499451 0.0409723171 -0.6555537233 0 -3.5299410369 -1.4394148754 -1.1511727675 0 2.3133210169 -2.3276577021 -1.0848681275 0 2.7472440542 -1.4646214153 -1.2476013748 0 1.4661852816 -2.278916739 -1.5723278465 0 -0.4748718151 0.2751612868 -1.0306884036 0 -0.4805878693 -0.0317269774 -0.0920127899 0 -1.3351501955 0.7266573662 -1.152234921 0 1.8399124295 -2.0284183382 1.5722331643 0 1.9721469083 -2.848467708 2.0632078965 0 1.9897869054 -2.2443247352 0.6172284683 0 -0.3348633704 1.9597631622 2.4995676186 0 -0.4134286132 1.0040298868 2.259960944 0 -0.6330706007 2.0423332039 3.4132657608 0 -0.1626695668 -1.9999212744 -2.4194581236 0 -0.2922181228 -1.1255525369 -1.969144312 0 0.0472677674 -1.788785545 -3.3382772807 0 3.6830412362 0.1062114863 1.493690026 0 3.7689819201 0.1227365132 0.5196027987 0 -1.2884610706 -1.0764390441 1.7252606395 0 3.0734549237 -0.6406196994 1.6569652266 0 0.2993852547 -1.1689999336 1.6573418219