Gaussian 16 GINC-CABRERA LAMSABHI Optimization 15-agua/ CONF41 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:2.4961,1.6648,.8408;-1.8411,.2127,-3.524;-2.35,2.5549,-.1602;-.3481,-.6677,-.913;.5785,-.8631,-1.1953;2.2435,1.8948,-1.8279;2.9025,2.4376,-2.2717;-.2573,-.0419,-.1564;1.3663,2.3171,-2.0205;-1.6939,.7372,-2.731;-1.1808,.1618,-2.11;-1.5526,3.0383,.1778;-1.8864,3.7801,.6916;-.1391,2.9937,-2.3074;-.5351,3.1798,-1.4379;-.6605,2.232,-2.6275;-.5878,-1.2379,2.9079;-.4863,-.3973,2.4262;.2858,-1.6629,2.8179;-3.7416,-.4933,.9946;-3.3424,-.0768,1.765;-3.1321,-1.222,.7861;2.2239,-.9663,-1.7015;2.7169,-1.0514,-.8557;2.2946,-.0187,-1.9102;.7612,-3.9791,.3353;-.1403,-3.6166,.4181;1.1162,-3.5404,-.4452;-1.6575,-2.487,.6543;-1.2183,-1.8949,.0048;-1.3384,-2.1354,1.5138;3.5509,-.9469,.7152;3.2897,-.0238,.8784;2.9875,-1.4747,1.3141;-.1262,.9921,1.2517;-.6571,1.7692,.9715;.8105,1.2755,1.191;-3.5526,1.5827,-.843;-3.628,.829,-.2225;-3.0275,1.2369,-1.5898;1.8564,-2.4646,2.2978;2.2841,-3.0339,2.9456;2.4514,1.8352,-.13;1.4983,-3.0726,1.6083;2.851,2.4671,1.2361; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6372128/Gau-174563.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6372128/" chk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF41/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/ CONF41 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 1 1 2 3 3 4 4 4 4 5 6 6 6 6 8 9 10 10 10 12 12 12 14 14 17 17 17 18 19 20 20 20 22 23 23 24 26 26 26 27 29 29 32 32 34 35 35 38 38 41 41 33 37 43 45 10 12 38 5 8 11 30 23 7 9 25 43 35 14 11 16 40 13 15 36 15 16 18 19 31 35 41 21 22 39 29 24 25 32 27 28 44 29 30 31 33 34 41 36 37 39 40 42 44 1.8662 1.765 0.9866 0.9622 0.9621 0.9918 1.6905 0.9882 0.986 1.6776 1.7623 1.7245 0.9622 0.9924 1.9159 1.7117 1.7519 1.6752 0.9899 1.8202 1.825 0.9621 1.9146 1.7443 0.9734 0.977 0.9742 0.9757 1.82 1.8546 1.8385 0.9624 0.9726 1.8007 1.9473 0.9827 0.9728 1.7817 0.9752 0.9632 1.728 1.9062 0.9825 0.9819 0.9731 0.9771 1.7964 0.982 0.9805 0.9792 0.9762 0.9626 0.9865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 33 33 33 37 37 43 5 5 5 8 8 11 7 7 7 9 9 25 2 2 2 11 11 16 3 3 3 13 13 15 9 9 15 12 10 18 18 19 21 21 22 5 5 24 6 27 27 28 22 22 27 27 30 24 24 33 8 8 8 18 18 36 3 3 39 19 19 19 34 34 42 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 15 16 17 17 17 20 20 20 23 23 23 25 26 26 26 29 29 29 29 29 32 32 32 35 35 35 35 35 35 38 38 38 41 41 41 41 41 41 37 43 45 43 45 45 8 11 30 11 30 30 9 25 43 25 43 43 11 16 40 16 40 40 13 15 36 15 36 36 15 16 16 14 14 19 31 31 22 39 39 24 25 25 23 28 44 44 30 31 30 31 31 33 34 34 18 36 37 36 37 37 39 40 40 34 42 44 42 44 44 101.6832 101.2666 126.1086 100.9618 117.041 106.0736 104.9742 111.062 118.2998 106.2243 95.0397 118.087 106.0028 121.6914 113.2012 116.1238 108.343 90.2637 106.2264 125.561 123.5581 98.48 98.37 98.8865 106.1905 100.1216 102.3111 125.3135 119.7394 99.4918 106.8485 102.7598 102.9806 162.9153 164.1319 103.7005 95.1457 94.8103 103.6459 101.3593 111.4452 103.3684 94.2488 103.4413 164.0751 103.8979 97.8595 101.5826 89.5268 87.3795 85.3731 93.5546 102.5662 94.4654 103.8158 104.7619 92.9981 101.376 101.0913 131.9538 116.1804 105.6769 103.9744 97.4755 104.6915 116.904 116.555 98.9981 114.4969 100.6873 105.4949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 12 4 4 6 4 17 17 20 23 26 22 4 17 1 32 12 1 20 10 1 26 12 4 4 6 4 17 17 20 23 26 22 4 17 1 32 12 1 20 10 1 26 3 5 8 9 11 18 19 22 24 27 29 30 31 33 34 36 37 39 40 43 44 3 5 8 9 11 18 19 22 24 27 29 30 31 33 34 36 37 39 40 43 44 38 23 35 14 10 35 41 29 32 29 27 29 29 32 41 35 35 38 38 6 41 38 23 35 14 10 35 41 29 32 29 27 29 29 32 41 35 35 38 38 6 41 4 1 6 4 3 20 1 1 3 1 30 18 3 2 2 2 5 1 15 3 3 4 1 6 4 3 20 1 1 3 1 30 18 3 2 2 2 5 1 15 3 3 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 172.2946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.2959 183.0465 178.1696 172.9216 181.3442 176.2799 170.2237 173.186 165.2052 174.8999 169.9522 171.7773 165.7835 175.4627 170.0322 171.4819 178.54 167.5757 176.8301 173.2526 182.7196 185.7477 181.5955 179.207 179.1809 191.4682 190.7603 171.5965 185.5711 181.29 179.8282 179.9927 172.4433 178.6021 178.2423 176.5485 182.073 182.9114 187.6785 188.527 180.29 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 33 33 33 37 37 37 45 45 45 37 37 43 43 45 45 33 33 33 43 43 43 45 45 45 5 5 5 8 8 8 30 30 30 8 8 11 11 30 30 5 5 5 8 8 8 11 11 11 5 5 5 11 11 11 30 30 30 7 7 25 25 43 43 2 2 11 11 16 16 3 3 3 13 13 13 15 15 15 13 13 15 15 36 36 7 9 43 2 11 40 3 13 36 9 16 9 15 18 18 18 19 19 19 19 19 19 31 31 31 18 18 18 31 31 31 21 21 39 39 21 21 22 22 5 5 25 25 5 24 28 28 44 44 27 27 27 28 28 28 24 24 24 33 33 33 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 6 6 6 10 10 10 12 12 12 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 32 32 32 32 32 32 6 6 6 6 6 6 6 6 6 32 32 32 32 32 32 35 35 35 35 35 35 35 35 35 10 10 10 10 10 10 10 10 10 23 23 23 23 23 23 29 29 29 29 29 29 29 29 29 35 35 35 35 35 35 35 35 35 14 14 14 14 14 14 38 38 38 38 38 38 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 25 25 25 16 16 16 15 15 15 15 15 16 16 29 29 29 29 29 29 35 35 35 35 35 35 41 41 41 41 41 41 29 29 29 29 38 38 38 38 32 32 32 32 25 25 29 29 29 29 41 41 41 41 41 41 41 41 41 41 41 41 7 9 25 7 9 25 7 9 25 24 34 24 34 24 34 8 18 36 8 18 36 8 18 36 2 16 40 2 16 40 2 16 40 24 25 24 25 24 25 22 27 31 22 27 31 22 27 31 18 36 37 18 36 37 18 36 37 15 16 15 16 15 16 3 39 3 39 3 39 8 18 37 8 18 37 8 18 37 39 40 39 40 39 40 23 23 23 14 14 14 14 14 14 12 12 10 10 22 27 30 22 27 30 8 36 37 8 36 37 34 42 44 34 42 44 30 31 30 31 3 40 3 40 33 34 33 34 6 6 30 31 30 31 19 34 42 19 34 42 19 42 44 19 42 44 -100.8922 140.1058 23.425 156.1824 37.1804 -79.5004 33.2122 -85.7898 157.5294 73.9558 -29.1156 -28.5441 -131.6156 -147.5168 109.4118 -59.0406 37.2782 -162.6131 44.1572 140.4761 -59.4152 158.1918 -105.4893 54.6194 67.2114 -64.5315 -164.0518 -179.9339 48.3232 -51.1971 -76.4651 151.7921 52.2718 42.5864 -61.6014 154.4197 50.2318 -61.5088 -165.6967 174.8229 -5.5686 87.652 66.7993 -113.5923 -20.3717 -42.9619 136.6465 -130.1329 -102.3931 123.9139 14.8193 138.8198 5.1269 -103.9677 18.081 -115.6119 135.2935 -123.0133 129.2826 97.9349 -9.7693 -0.9672 -108.6714 -170.765 85.1954 73.3435 -30.6961 -25.7313 -129.7709 49.2564 -50.196 152.1769 167.1981 67.7457 -89.8815 -52.3703 -151.8228 50.5501 -99.0835 154.5516 128.8348 22.4698 28.0422 -78.3228 145.7798 -82.6422 28.0148 -167.8229 -50.8299 49.0902 -34.4504 -152.7165 69.9942 -95.3452 12.5111 84.7974 -26.1294 -63.4122 111.4848 25.8168 -167.2733 7.6237 -78.0444 74.5774 -179.6663 -27.4838 -20.3471 85.4093 -122.4083 2.7477 146.0977 -102.104 97.7393 -118.9108 -7.1124 -94.8601 7.8981 9.7513 112.5094 19.8499 121.4441 -89.524 12.0702 -67.9855 37.6873 28.1482 133.821 51.841 -52.9998 -12.8967 -115.5076 88.8955 -13.7155 4.1271 -114.4799 125.0846 109.5077 -9.0994 -129.5348 -76.3754 140.8702 28.5579 21.2494 -121.505 126.1827 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1467.3326647144 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= 7.64D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Berny optimization. local minimum Step number 31 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00101 0.00236 0.00261 0.00321 0.00355 0.00387 0.00432 0.00464 0.00511 0.00541 0.00552 0.00570 0.00634 0.00704 0.00803 0.00832 0.00859 0.00953 0.01028 0.01192 0.01352 0.01462 0.01562 0.01864 0.02085 0.02141 0.02205 0.02538 0.02640 0.02819 0.02881 0.03018 0.03206 0.03241 0.03320 0.03354 0.03540 0.03598 0.03791 0.03834 0.03949 0.04013 0.04105 0.04172 0.04251 0.04352 0.04427 0.04482 0.04566 0.04692 0.04736 0.04816 0.04913 0.04980 0.05094 0.05147 0.05232 0.05309 0.05344 0.05427 0.05473 0.05513 0.05638 0.05736 0.05791 0.05901 0.05976 0.06032 0.06120 0.06236 0.06283 0.06353 0.06404 0.06443 0.06545 0.06590 0.06715 0.06827 0.06890 0.06961 0.07056 0.07186 0.07282 0.07427 0.07452 0.07546 0.07818 0.07998 0.08157 0.08696 0.08791 0.08996 0.09503 0.09775 0.10026 0.10592 0.12653 0.14314 0.36254 0.38984 0.40178 0.42079 0.42691 0.44267 0.44526 0.45272 0.45877 0.46691 0.47044 0.47615 0.47824 0.48832 0.48934 0.49480 0.50073 0.50524 0.50799 0.51043 0.51718 0.51934 0.53770 0.54846 0.54935 0.54994 0.55009 0.55018 0.55042 0.71238 -1.70563529e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 3.48333 3.39068 1.86318 1.82373 1.82314 1.87093 3.28541 1.86296 1.86424 3.24637 3.33860 3.35537 1.82372 1.87285 3.50646 3.31585 3.35128 3.25532 1.87051 3.45836 3.47821 1.82310 3.52908 3.36012 1.84766 1.85013 1.85133 1.84891 3.43657 3.42569 3.48073 1.82420 1.85765 3.42887 3.43200 1.85677 1.84882 3.44246 1.85249 1.82594 3.33766 3.52944 1.86121 1.86067 1.84719 1.85058 3.43031 1.85428 1.85352 1.85512 1.84856 1.82408 1.86414 1.72137 1.82112 2.17782 1.72568 2.09683 1.85635 1.82145 1.94147 2.09116 1.88201 1.64885 2.02701 1.85399 2.10163 2.04739 2.02397 1.87694 1.54172 1.86135 2.21483 2.21048 1.65858 1.69287 1.68791 1.86224 1.76646 1.81875 2.20615 2.16645 1.57989 1.95452 1.83496 1.80364 2.89422 2.88921 1.82410 1.65025 1.68633 1.82942 1.89838 1.90809 1.79003 1.63140 1.81212 2.95029 1.82274 1.72037 1.83582 1.67793 1.68236 1.50615 1.64801 1.79524 1.62711 1.88056 1.84502 1.63592 1.78785 1.82390 2.25709 2.01022 1.86186 1.95406 1.73753 1.83447 1.89111 2.10304 1.73246 2.03866 1.79173 1.85146 2.98714 2.98961 3.20495 3.10185 2.95031 3.09588 3.11313 3.07080 3.01723 2.93266 3.18408 2.96183 3.03959 2.93713 3.06902 2.93352 2.96199 3.17152 2.94468 3.02133 2.97782 3.23586 3.23976 3.20203 3.13051 3.10967 3.28681 3.32487 3.16881 3.25449 3.17147 3.34600 3.14423 2.97713 3.03626 3.07694 3.16814 3.11237 3.13595 3.24855 3.31498 3.15117 -1.85206 2.31340 0.29457 2.69734 0.57961 -1.43922 0.51825 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0.62888 0.42898 2.28957 0.75751 -1.05495 -0.24517 -2.03863 1.60513 -0.18834 0.04411 -1.87006 2.23451 1.90295 -0.01123 -2.18985 -1.35806 2.45488 0.45139 0.35345 -2.11680 2.16290 0.00000 -0.00000 -0.00002 -0.00002 -0.00002 -0.00003 0.00001 -0.00003 -0.00001 -0.00000 0.00001 -0.00000 -0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00001 -0.00000 -0.00002 0.00000 -0.00001 -0.00002 -0.00003 -0.00004 -0.00002 -0.00000 0.00001 -0.00000 -0.00003 -0.00001 -0.00000 -0.00001 -0.00004 -0.00001 0.00002 -0.00002 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00003 -0.00001 -0.00001 -0.00002 -0.00003 -0.00002 -0.00002 -0.00002 -0.00003 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 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-0.00006 0.00005 0.00007 -0.00018 -0.00015 -0.00015 -0.00013 0.00017 0.00039 0.00020 0.00012 0.00034 0.00015 0.00005 0.00004 -0.00004 0.00020 0.00019 0.00011 0.00033 -0.00001 -0.00007 -0.00002 -0.00002 -0.00006 -0.00011 -0.00002 -0.00001 0.00014 0.00029 0.00001 -0.00002 -0.00003 0.00005 0.00044 -0.00011 -0.00001 -0.00008 0.00025 -0.00038 -0.00003 0.00044 -0.00001 -0.00005 -0.00004 -0.00004 -0.00005 -0.00003 -0.00002 0.00051 -0.00002 0.00000 0.00019 -0.00015 -0.00005 -0.00002 0.00028 -0.00001 -0.00003 -0.00000 -0.00022 -0.00003 0.00003 -0.00005 -0.00003 0.00010 -0.00002 -0.00003 -0.00004 -0.00001 -0.00003 -0.00006 -0.00015 0.00016 0.00005 0.00001 -0.00001 -0.00004 0.00003 0.00031 0.00027 0.00016 0.00010 -0.00079 0.00000 0.00026 0.00024 -0.00017 -0.00016 -0.00022 0.00004 0.00000 -0.00012 -0.00001 0.00079 -0.00038 0.00003 -0.00044 0.00014 0.00021 0.00031 -0.00038 -0.00013 0.00013 0.00015 0.00002 -0.00004 -0.00004 0.00006 0.00009 -0.00006 -0.00003 -0.00010 -0.00039 -0.00001 0.00003 0.00032 -0.00004 0.00017 0.00011 0.00008 -0.00003 0.00003 -0.00056 -0.00008 0.00009 0.00008 0.00005 -0.00036 -0.00003 0.00003 -0.00005 0.00035 -0.00006 0.00032 -0.00000 -0.00004 -0.00034 0.00022 -0.00034 0.00004 0.00039 0.00004 -0.00012 0.00012 -0.00019 0.00010 -0.00044 0.00028 0.00013 0.00009 -0.00001 0.00043 0.00011 -0.00026 -0.00015 -0.00022 0.00023 0.00052 -0.00005 -0.00028 0.00041 0.00011 -0.00024 -0.00038 0.00035 -0.00010 -0.00000 0.00003 -0.00007 -0.00018 -0.00034 -0.00005 -0.00020 -0.00058 0.00017 0.00011 -0.00011 -0.00022 0.00006 0.00006 0.00020 0.00038 -0.00009 0.00006 -0.00033 -0.00033 -0.00009 -0.00021 -0.00021 0.00003 -0.00020 -0.00020 0.00004 0.00028 0.00022 0.00029 0.00023 0.00017 0.00011 -0.00006 -0.00040 -0.00001 0.00008 -0.00025 0.00014 0.00002 -0.00031 0.00007 0.00021 0.00016 0.00053 0.00044 0.00039 0.00076 0.00028 0.00022 0.00060 0.00003 0.00004 0.00031 0.00031 -0.00035 -0.00034 -0.00026 0.00035 -0.00022 -0.00035 0.00025 -0.00031 -0.00040 0.00020 -0.00036 -0.00016 0.00001 0.00011 -0.00055 -0.00037 -0.00027 0.00019 0.00037 0.00047 0.00024 0.00004 0.00004 -0.00016 0.00041 0.00021 0.00052 0.00017 -0.00010 -0.00046 -0.00012 -0.00047 -0.00030 -0.00003 -0.00015 0.00007 0.00034 0.00021 0.00020 0.00047 0.00034 -0.00004 -0.00007 -0.00013 -0.00016 0.00032 0.00029 0.00053 0.00062 0.00031 -0.00060 -0.00055 0.00021 0.00075 0.00099 0.00079 -0.00128 -0.00110 0.00021 0.00024 0.00011 0.00014 0.00016 0.00014 0.00017 0.00019 0.00004 -0.00027 0.00012 -0.00009 -0.00041 -0.00002 -0.00009 -0.00024 -0.00034 0.00002 -0.00014 -0.00024 0.00037 0.00029 0.00024 0.00016 -0.00061 -0.00056 -0.00039 -0.00034 -0.00029 -0.00021 -0.00036 -0.00028 -0.00057 -0.00017 -0.00039 -0.00035 -0.00018 -0.00013 0.00021 0.00062 0.00029 0.00022 0.00062 0.00029 0.00013 0.00013 -0.00015 0.00035 0.00035 0.00006 3.48366 3.39067 1.86311 1.82371 1.82312 1.87088 3.28529 1.86294 1.86423 3.24652 3.33889 3.35537 1.82370 1.87282 3.50651 3.31629 3.35118 3.25531 1.87043 3.45862 3.47784 1.82307 3.52953 3.36010 1.84761 1.85008 1.85130 1.84885 3.43654 3.42568 3.48124 1.82418 1.85765 3.42906 3.43186 1.85672 1.84880 3.44274 1.85248 1.82591 3.33766 3.52922 1.86118 1.86070 1.84714 1.85055 3.43041 1.85425 1.85348 1.85509 1.84855 1.82405 1.86407 1.72122 1.82129 2.17788 1.72569 2.09682 1.85631 1.82148 1.94179 2.09143 1.88217 1.64894 2.02622 1.85399 2.10188 2.04763 2.02380 1.87678 1.54150 1.86140 2.21484 2.21036 1.65857 1.69366 1.68753 1.86228 1.76602 1.81889 2.20636 2.16676 1.57951 1.95439 1.83509 1.80378 2.89424 2.88917 1.82406 1.65031 1.68642 1.82935 1.89835 1.90799 1.78964 1.63139 1.81214 2.95061 1.82270 1.72054 1.83593 1.67801 1.68233 1.50618 1.64745 1.79516 1.62720 1.88064 1.84506 1.63556 1.78782 1.82393 2.25704 2.01057 1.86180 1.95438 1.73753 1.83443 1.89078 2.10326 1.73212 2.03870 1.79212 1.85150 2.98702 2.98973 3.20476 3.10194 2.94987 3.09617 3.11326 3.07089 3.01721 2.93309 3.18419 2.96157 3.03945 2.93692 3.06925 2.93404 2.96194 3.17124 2.94509 3.02144 2.97758 3.23547 3.24011 3.20194 3.13051 3.10970 3.28675 3.32469 3.16848 3.25443 3.17127 3.34542 3.14440 2.97724 3.03615 3.07672 3.16819 3.11243 3.13615 3.24893 3.31489 3.15123 -1.85239 2.31306 0.29447 2.69713 0.57940 -1.43919 0.51806 -1.59967 2.66492 1.31328 -0.55371 -0.44142 -2.30840 -2.54231 1.87389 -1.05886 0.64825 -2.91761 0.77935 2.48646 -1.07941 2.78835 -1.78772 0.92960 1.06980 -1.22482 -2.91293 3.03717 0.74254 -0.94556 -1.46239 2.52616 0.83806 0.82447 -0.99350 2.79312 0.97515 -0.95661 -2.77458 -3.07499 -0.13082 1.51219 1.33707 -2.00195 -0.35894 -0.59828 2.34588 -2.29429 -1.76301 2.22694 0.27486 2.42906 0.13583 -1.81625 0.35652 -1.93672 2.39439 -2.27950 2.06519 1.61059 -0.32790 -0.06575 -2.00424 -2.93205 1.37116 1.31162 -0.66836 -0.35199 -2.33197 0.80310 -0.92420 2.67444 2.92950 1.20220 -1.48235 -0.96077 -2.68807 0.91056 -1.77067 2.60962 2.18230 0.27940 0.58361 -1.31929 2.84532 -1.16430 0.73317 -2.81278 -0.80218 0.90321 -0.40708 -2.51292 1.41851 -1.82272 0.14360 1.46209 -0.58974 -1.27659 1.92901 0.41812 -3.10410 0.10150 -1.40938 1.31172 -3.09985 -0.54639 -0.37700 1.49462 -2.23512 0.08651 2.54377 -1.75239 1.73998 -2.08595 -0.09892 -2.20465 -0.39826 -0.18948 1.61692 0.82840 2.70663 -1.16561 0.71262 -1.23200 0.62868 0.42861 2.28929 0.75694 -1.05512 -0.24556 -2.03898 1.60495 -0.18847 0.04433 -1.86945 2.23479 1.90316 -0.01061 -2.18955 -1.35793 2.45501 0.45124 0.35380 -2.11645 2.16297 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000009 0.001185 0.000327 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.422864e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 1 1 2 3 3 4 4 4 4 5 6 6 6 6 8 9 10 10 10 12 12 12 14 14 17 17 17 18 19 20 20 20 22 23 23 24 26 26 26 27 29 29 32 32 34 35 35 38 38 41 41 33 37 43 45 10 12 38 5 8 11 30 23 7 9 25 43 35 14 11 16 40 13 15 36 15 16 18 19 31 35 41 21 22 39 29 24 25 32 27 28 44 29 30 31 33 34 41 36 37 39 40 42 44 1.8433 1.7943 0.9859 0.9651 0.9648 0.9901 1.7386 0.9858 0.9865 1.7179 1.7667 1.7756 0.9651 0.9911 1.8555 1.7547 1.7734 1.7226 0.9898 1.8301 1.8406 0.9647 1.8675 1.7781 0.9777 0.979 0.9797 0.9784 1.8186 1.8128 1.8419 0.9653 0.983 1.8145 1.8161 0.9826 0.9784 1.8217 0.9803 0.9662 1.7662 1.8677 0.9849 0.9846 0.9775 0.9793 1.8152 0.9812 0.9808 0.9817 0.9782 0.9653 0.9865 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 33 33 33 37 37 43 5 5 5 8 8 11 7 7 7 9 9 25 2 2 2 11 11 16 3 3 3 13 13 15 9 9 15 12 10 18 18 19 21 21 22 5 5 24 6 27 27 28 22 22 27 27 30 24 24 33 8 8 8 18 18 36 3 3 39 19 19 19 34 34 42 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 15 16 17 17 17 20 20 20 23 23 23 25 26 26 26 29 29 29 29 29 32 32 32 35 35 35 35 35 35 38 38 38 41 41 41 41 41 41 37 43 45 43 45 45 8 11 30 11 30 30 9 25 43 25 43 43 11 16 40 16 40 40 13 15 36 15 36 36 15 16 16 14 14 19 31 31 22 39 39 24 25 25 23 28 44 44 30 31 30 31 31 33 34 34 18 36 37 36 37 37 39 40 40 34 42 44 42 44 44 98.6273 104.3426 124.78 98.8743 120.1398 106.3613 104.3614 111.2383 119.8149 107.8311 94.4719 116.1391 106.2258 120.4143 117.3067 115.965 107.5405 88.334 106.6477 126.9005 126.6509 95.0294 96.9943 96.7102 106.6987 101.2108 104.2066 126.4032 124.1284 90.5212 111.9857 105.1355 103.3409 165.8267 165.5395 104.513 94.5525 96.6194 104.8178 108.7689 109.3258 102.5614 93.4724 103.8267 169.0392 104.4352 98.5701 105.1849 96.1385 96.392 86.296 94.4238 102.8599 93.2268 107.748 105.7117 93.7314 102.4361 104.5018 129.322 115.1771 106.6768 111.9594 99.5533 105.1076 108.3527 120.4955 99.2624 116.8065 102.6586 106.0811 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 12 4 4 6 4 17 17 20 23 26 22 4 17 1 32 12 1 20 10 1 26 12 4 4 6 4 17 17 20 23 26 22 4 17 1 32 12 1 20 10 1 3 5 8 9 11 18 19 22 24 27 29 30 31 33 34 36 37 39 40 43 44 3 5 8 9 11 18 19 22 24 27 29 30 31 33 34 36 37 39 40 43 38 23 35 14 10 35 41 29 32 29 27 29 29 32 41 35 35 38 38 6 41 38 23 35 14 10 35 41 29 32 29 27 29 29 32 41 35 35 38 38 6 4 1 6 4 3 20 1 1 3 1 30 18 3 2 2 2 5 1 15 3 3 4 1 6 4 3 20 1 1 3 1 30 18 3 2 2 2 5 1 15 3 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 171.1506 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.2921 183.6298 177.7227 169.0406 177.3811 178.3693 175.9436 172.8745 168.029 182.4345 169.7002 174.1558 168.2854 175.8418 168.078 169.7093 181.7148 168.7178 173.1096 170.6166 185.4009 185.6247 183.463 179.3652 178.1711 188.3204 190.5012 181.5596 186.4683 181.712 191.7119 180.1512 170.5769 173.9648 176.2959 181.5208 178.3259 179.6769 186.1282 189.9342 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 33 33 33 37 37 37 45 45 45 37 37 43 43 45 45 33 33 33 43 43 43 45 45 45 5 5 5 8 8 8 30 30 30 8 8 11 11 30 30 5 5 5 8 8 8 11 11 11 5 5 5 11 11 11 30 30 30 7 7 25 25 43 43 2 2 11 11 16 16 3 3 3 13 13 13 15 15 15 13 13 15 15 36 36 7 9 43 2 11 40 3 13 36 9 16 9 15 18 18 18 19 19 19 19 19 19 31 31 31 18 18 18 31 31 31 21 21 39 39 21 21 22 22 5 5 25 25 5 24 28 28 44 44 27 27 27 28 28 28 24 24 24 33 33 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 6 6 6 10 10 10 12 12 12 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 32 32 32 32 32 6 6 6 6 6 6 6 6 6 32 32 32 32 32 32 35 35 35 35 35 35 35 35 35 10 10 10 10 10 10 10 10 10 23 23 23 23 23 23 29 29 29 29 29 29 29 29 29 35 35 35 35 35 35 35 35 35 14 14 14 14 14 14 38 38 38 38 38 38 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 25 25 25 16 16 16 15 15 15 15 15 16 16 29 29 29 29 29 29 35 35 35 35 35 35 41 41 41 41 41 41 29 29 29 29 38 38 38 38 32 32 32 32 25 25 29 29 29 29 41 41 41 41 41 41 41 41 41 41 41 7 9 25 7 9 25 7 9 25 24 34 24 34 24 34 8 18 36 8 18 36 8 18 36 2 16 40 2 16 40 2 16 40 24 25 24 25 24 25 22 27 31 22 27 31 22 27 31 18 36 37 18 36 37 18 36 37 15 16 15 16 15 16 3 39 3 39 3 39 8 18 37 8 18 37 8 18 37 39 40 39 40 39 40 23 23 23 14 14 14 14 14 14 12 12 10 10 22 27 30 22 27 30 8 36 37 8 36 37 34 42 44 34 42 44 30 31 30 31 3 40 3 40 33 34 33 34 6 6 30 31 30 31 19 34 42 19 34 42 19 42 44 19 42 -106.1152 132.548 16.8774 154.5462 33.2094 -82.4613 29.6937 -91.6431 152.6862 75.2292 -31.7377 -25.3079 -132.2748 -145.6733 107.3598 -60.6646 37.1649 -167.1665 44.6486 142.4781 -61.8533 159.7597 -102.4109 53.2578 61.283 -70.1862 -166.9287 173.9915 42.5223 -54.2202 -83.8051 144.7257 47.9832 47.2366 -56.9256 160.0162 55.854 -54.79 -158.9521 -176.1692 -7.5155 86.6545 76.6285 -114.7178 -20.5478 -34.2559 134.3978 -131.4322 -101.0038 127.5934 15.7418 139.2065 7.8037 -104.0479 20.4159 -110.9869 137.1615 -130.6197 118.3246 92.2777 -18.778 -3.7907 -114.8463 -168.0238 78.552 75.1561 -38.2681 -20.161 -133.5852 46.0311 -52.9512 153.2429 167.844 68.8617 -84.9443 -55.0597 -154.042 52.152 -101.4494 149.524 125.044 16.0174 33.42 -75.6066 162.9944 -66.7454 41.9897 -161.1262 -45.9303 51.738 -23.3664 -144.0365 81.2299 -104.3609 8.291 83.7596 -33.8036 -73.1498 110.5157 23.9476 -177.8596 5.8059 -80.7623 75.1536 -177.593 -31.3127 -21.595 85.6584 -128.0613 4.9617 145.761 -100.3849 99.6927 -119.5081 -5.654 -126.3383 -22.8352 -10.8698 92.6333 47.4987 155.1106 -66.7622 40.8497 -70.5718 36.0324 24.5786 131.1827 43.4022 -60.4443 -14.0471 -116.8049 91.967 -10.7909 2.5276 -107.1468 128.0278 109.0308 -0.6436 -125.469 -77.8111 140.654 25.8628 20.2513 -121.2835 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0507030667 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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1.794271 5.641776 3.749249 3.157809 3.269898 3.338456 4.192994 2.231191 3.291784 4.808024 4.159181 3.209898 3.844777 3.821971 3.366320 4.117154 3.325648 2.400233 3.443450 5.481850 5.530269 5.037934 3.904260 3.620943 3.584065 5.419289 5.082165 5.250841 4.548080 3.981715 4.042131 3.530481 2.758516 3.547103 0.980838 1.573932 0.000000 6.469115 3.512694 1.738562 3.861149 4.777778 5.990945 6.748850 3.706301 5.191047 2.803043 3.046703 2.718379 3.220227 3.952182 3.442006 3.433352 5.458840 4.870191 6.166875 2.795875 3.240674 3.262479 6.404752 6.807422 6.199744 6.972748 6.126020 6.860172 4.499787 4.081311 4.716705 7.688450 7.242118 7.526369 4.117389 3.525691 4.915034 0.000000 6.579321 3.859471 2.294073 3.693118 4.668290 6.360924 7.191392 3.573693 5.659889 3.215933 3.217002 3.222658 3.737332 4.633713 4.112742 4.087329 4.861312 4.413108 5.601880 1.814481 2.313295 2.332222 6.392853 6.722448 6.326958 6.380011 5.479510 6.378739 3.745425 3.492006 3.980258 7.517789 7.150673 7.237681 4.029063 3.611357 4.925090 0.981690 0.000000 6.234333 2.537430 2.131669 3.313359 4.166426 5.412530 6.145576 3.345574 4.620246 1.840591 2.193456 2.982316 3.666038 3.436122 3.148147 2.743023 5.628611 5.011505 6.215815 3.195829 3.824001 3.448306 5.743234 6.251494 5.537626 6.620982 5.834697 6.388813 4.393170 3.809390 4.738103 7.320954 6.926415 7.235255 4.121347 3.627815 4.827463 0.978216 1.556019 0.000000 4.589163 7.627729 7.091149 4.450466 4.226137 6.183167 6.997178 4.225849 6.563126 7.137346 6.167581 6.963121 7.639665 7.439047 7.209414 7.341764 2.809493 3.166685 1.841922 6.388727 6.424880 5.497092 4.448014 3.691341 5.024210 2.744161 3.006686 3.123161 3.924402 3.975064 3.355293 2.791549 3.220225 1.815240 4.258091 5.229778 4.233315 7.483288 6.975670 7.333182 0.000000 5.316082 8.563423 7.990682 5.401201 5.157141 7.036985 7.814151 5.188291 7.465308 8.091053 7.118293 7.849513 8.487425 8.383654 8.144571 8.303228 3.437369 3.930273 2.475663 7.130124 7.107377 6.236983 5.255792 4.451292 5.860456 3.230710 3.618748 3.715451 4.661261 4.826301 4.078448 3.353331 3.861501 2.409817 5.136044 6.103336 5.080403 8.382086 7.836400 8.262126 0.965261 0.000000 0.985950 5.913275 5.101283 3.945011 3.555314 1.754670 2.358798 3.377815 2.260372 5.243652 4.682793 4.464905 5.112034 3.631896 3.661332 4.132826 5.235085 4.411952 5.066031 7.260704 7.475298 6.774012 3.204879 2.989396 2.516460 6.209940 6.139238 5.748275 6.062559 5.304559 5.745667 3.131196 2.295703 3.725659 3.046987 3.371261 2.176539 6.257696 6.473705 5.902563 5.148794 5.934695 0.000000 5.060127 7.167144 7.110404 4.097920 3.864226 6.252869 7.083084 4.087335 6.598612 6.776283 5.792168 7.101771 7.847222 7.421509 7.262592 7.199615 3.074778 3.459931 2.225015 6.065402 6.218800 5.119272 4.182684 3.565416 4.892972 1.766213 2.143949 2.224225 3.398284 3.467954 3.044821 3.129229 3.672284 2.247891 4.507093 5.450248 4.597073 7.285075 6.736011 7.062093 0.986458 1.559596 5.469813 0.000000 0.965076 7.290532 5.688093 5.098177 4.818856 3.238468 3.646989 4.354551 3.639429 6.537717 5.976909 4.903073 5.328162 4.751241 4.543481 5.372543 5.288373 4.511906 5.114953 7.906051 7.938022 7.448550 4.535281 4.073257 3.983303 6.946867 6.889775 6.648574 6.775486 6.172189 6.252460 3.485877 2.521628 3.963592 3.397575 3.724933 2.426870 7.062890 7.229383 6.892376 5.284326 5.926679 1.561902 5.853622 0.000000 H30O15 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0387,2.6634,-1.6189;2.8117,.0589,2.9563;3.2462,-.347,-1.2657;.1902,-.2391,1.1325;-.4465,.4266,1.4837;.3966,3.4663,.556;.534,4.4011,.7527;.2409,-.0435,.1669;1.2989,3.0691,.4547;2.717,.1262,1.9986;1.7577,-.0128,1.7981;2.9477,.4183,-1.8182;3.4825,.4059,-2.621;2.8369,2.3145,.2739;2.8903,1.7841,-.5458;2.8756,1.6399,.9824;-1.4973,-1.9665,-1.9101;-.8785,-1.2072,-1.8929;-2.3491,-1.5957,-1.6032;1.8848,-3.7342,-.1215;1.7897,-4.0344,-1.034;.9823,-3.4503,.1451;-1.4564,1.8236,1.9097;-2.1736,1.7811,1.2395;-.8245,2.4699,1.5353;-3.1082,-1.9322,1.7191;-2.269,-2.3398,1.4181;-2.8313,-1.1627,2.2337;-.6463,-2.798,.6149;-.3253,-1.9138,.907;-.9632,-2.6244,-.301;-3.2968,1.8061,-.1944;-2.5944,2.0954,-.8096;-3.4943,.8776,-.4352;.2204,.2023,-1.5893;1.1734,.3043,-1.7995;-.1903,1.0849,-1.7089;3.622,-1.5443,-.0623;2.9984,-2.302,-.0911;3.3803,-1.0457,.7438;-3.8033,-.888,-.7216;-4.7001,-1.1371,-.9775;-.5191,3.0739,-.8884;-3.6546,-1.2811,.1708;-.9973,3.2788,-2.3611; 0.3125581 0.2611497 0.1926053 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 525 525 525 525 525 MxSgAt= 45 MxSgA2= 45. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 8.80D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 525 525 525 525 525 MxSgAt= 45 MxSgA2= 45. 1 6.14741321e-01 2.83255411e+00 -1.55842155e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 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 0.000454111 -0.002584255 0.001187318 -0.000617512 -0.001098253 -0.002509723 -0.000727164 0.000205376 -0.000188385 -0.000735002 -0.000992578 -0.000168361 -0.000493658 0.000017790 -0.000091367 0.000109661 -0.003218888 0.000403814 0.002081006 0.001372855 -0.001506251 0.000105072 0.000322558 0.001193392 -0.000111798 0.000696915 -0.000325993 -0.001241934 0.002624170 -0.000438708 0.001223718 -0.001583721 0.000999268 0.002004026 0.000042063 -0.001475447 -0.000667918 0.002407659 0.001588392 0.001065387 0.001811218 -0.001389271 -0.001717415 0.000617407 0.003178916 -0.002077254 -0.002038652 -0.000946862 -0.002381102 -0.001170067 0.001973809 0.000183306 0.003520912 -0.002102600 0.002748391 -0.001457774 0.000089196 -0.003211480 0.001276325 -0.001475221 0.000950136 0.001823443 0.003349450 0.003126173 -0.003899970 -0.000916237 -0.000023839 -0.002482578 -0.001714616 0.001009148 -0.000314306 0.001034697 0.000292059 0.003732898 -0.000479428 0.001162838 -0.001999524 0.000997479 -0.004035456 0.001169812 0.000668726 0.001792647 0.000862240 -0.003179432 -0.001597526 -0.001258827 -0.000137432 0.000726926 0.000728411 -0.001763251 -0.000112285 0.000139819 0.001332829 0.002555249 -0.001209380 -0.001425822 -0.001028421 0.003623531 0.000450131 -0.001237690 -0.001829400 0.002207035 -0.001470066 -0.001994609 0.001610805 -0.000111752 0.000948334 -0.000359833 0.001347150 0.000554240 0.000028632 -0.002110909 0.001728595 -0.000112427 -0.000648648 -0.001983270 0.001241249 0.001635837 -0.000756204 -0.002402838 -0.000546678 0.001711480 -0.000027416 0.001527470 -0.001206881 0.002268454 -0.000019567 0.000011180 -0.001667358 -0.000368682 -0.001046894 -0.000522892 0.001193446 0.002176801 0.001523578 0.004035456 0.001628243 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1147.22813046776 -1147.22813122557 -0.000000757810 -1147.22813121886 0.000000006712 -1147.22813123795 -0.000000019086 -1147.22813123809 -0.000000000149 -1147.22813124 5 1.143312312765e+03 -5.617124276817e+03 1.873673308552e+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) PT40367.300S Thu Jul 18 17:56:55 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 -0.760301 0.350347 0.416637 -0.835278 0.454658 -0.779839 0.345807 0.416723 0.424308 -0.778610 0.418730 -0.779971 0.350914 -0.696247 0.346085 0.361581 -0.747789 0.364813 0.376576 -0.669614 0.302708 0.372237 -0.778888 0.386082 0.370202 -0.695621 0.380805 0.314173 -0.807404 0.386324 0.397077 -0.752144 0.349984 0.398317 -0.836723 0.428601 0.418969 -0.771365 0.401239 0.370580 -0.773396 0.340045 0.426727 0.444601 0.347341 -0.00000 -19.13039 -19.12972 -19.12906 -19.12804 -19.12801 -19.12673 -19.12319 -19.11799 -19.11793 -19.11729 -19.11632 -19.11316 -19.11266 -19.11154 -19.11134 -1.03043 -1.02592 -1.02327 -1.01798 -1.01687 -1.01481 -1.01181 -1.01053 -1.00691 -1.00071 -0.99906 -0.99680 -0.99226 -0.99086 -0.98611 -0.54787 -0.54373 -0.54125 -0.54070 -0.53657 -0.53315 -0.53196 -0.52939 -0.52719 -0.52562 -0.52285 -0.52178 -0.52074 -0.51916 -0.51812 -0.43918 -0.43681 -0.43570 -0.42354 -0.41987 -0.41034 -0.40644 -0.40530 -0.39602 -0.39376 -0.39241 -0.38726 -0.37790 -0.37420 -0.36303 -0.33122 -0.32908 -0.32837 -0.32784 -0.32671 -0.32587 -0.32386 -0.32308 -0.32017 -0.31766 -0.31734 -0.31587 -0.31503 -0.31185 -0.31130 -0.00202 0.02523 0.02896 0.04105 0.05460 0.06063 0.06832 0.07347 0.08082 0.09808 0.10227 0.10376 0.10624 0.11334 0.11637 0.12056 0.12787 0.13003 0.13470 0.13660 0.14783 0.15169 0.15422 0.15688 0.16055 0.16340 0.16743 0.17405 0.18014 0.18447 0.18837 0.19402 0.19566 0.19814 0.20312 0.20933 0.20970 0.21110 0.21605 0.22024 0.22428 0.22703 0.23459 0.23699 0.24318 0.24817 0.24966 0.25263 0.25411 0.25906 0.26003 0.26676 0.26925 0.27210 0.27517 0.27744 0.28026 0.28141 0.28508 0.28697 0.28869 0.29288 0.29544 0.29675 0.29899 0.30241 0.30535 0.30546 0.31204 0.31425 0.32490 0.33644 0.34899 0.35848 0.37609 0.39476 0.41616 0.42194 0.43879 0.44491 0.45980 0.46816 0.47164 0.47958 0.48377 0.48751 0.49986 0.50599 0.51361 0.52133 0.53085 0.54113 0.54222 0.55306 0.55990 0.56505 0.56731 0.57394 0.57605 0.58613 0.59543 0.60255 0.60679 0.61003 0.61545 0.62185 0.63750 0.63982 0.65094 0.66216 0.66336 0.66470 0.66948 0.68407 0.69324 0.69925 0.70705 0.71340 0.73242 0.75279 0.93139 0.94253 0.96420 0.96663 0.97253 0.97816 0.98719 0.98845 0.99736 1.00155 1.00413 1.01589 1.02408 1.02608 1.02977 1.03952 1.04435 1.05238 1.05347 1.05990 1.06196 1.06295 1.07547 1.07721 1.08001 1.08361 1.09157 1.09826 1.10022 1.10462 1.10741 1.10852 1.11712 1.12164 1.12930 1.13370 1.13459 1.13992 1.14864 1.15073 1.15667 1.17349 1.18397 1.20290 1.22701 1.24228 1.25638 1.26431 1.26873 1.27882 1.27963 1.29025 1.29604 1.30080 1.30446 1.31970 1.32137 1.33053 1.33407 1.33968 1.34247 1.35361 1.36012 1.37899 1.38439 1.38993 1.39842 1.40355 1.41139 1.41260 1.41817 1.44261 1.45364 1.45570 1.45980 1.46602 1.47007 1.48390 1.48822 1.49404 1.50765 1.51644 1.52297 1.53446 1.54409 1.54768 1.55211 1.56354 1.57666 1.58512 1.59849 1.60453 1.61641 1.62635 1.63248 1.64252 1.65243 1.65855 1.66136 1.67361 1.68532 1.69108 1.69662 1.70498 1.71775 1.72280 1.74062 1.74523 1.75895 1.77267 1.78304 1.79292 1.79399 1.80897 1.81809 1.82390 1.83699 1.84642 1.86330 1.89220 2.02765 2.04107 2.04463 2.04842 2.06005 2.06656 2.06926 2.19405 2.22529 2.24004 2.26743 2.28180 2.28546 2.29849 2.31453 2.31929 2.33136 2.33996 2.35140 2.35670 2.36792 2.38769 2.40421 2.40649 2.42508 2.43948 2.45764 2.47632 2.48880 2.49987 2.54691 2.55793 2.57252 2.57846 2.58678 2.59108 2.64367 2.67018 2.68072 2.69529 2.70259 2.71179 2.72008 2.72800 2.73869 2.75334 2.75876 2.76274 2.76883 2.77955 2.78483 2.79158 2.81168 2.82653 2.84404 2.85401 2.86614 2.87333 2.93025 2.95208 3.06690 3.07588 3.07641 3.08384 3.08585 3.09028 3.09206 3.10225 3.10785 3.11032 3.11733 3.12218 3.12674 3.12813 3.13509 3.13766 3.14157 3.14630 3.15631 3.16021 3.16303 3.17029 3.17912 3.18328 3.19388 3.19582 3.20120 3.20664 3.21058 3.21492 3.29207 3.30051 3.30883 3.31354 3.31790 3.31898 3.32539 3.33405 3.33788 3.34886 3.35433 3.36584 3.38607 3.39462 3.41466 3.68482 3.69529 3.70033 3.70808 3.71490 3.72744 3.72967 3.73858 3.74237 3.74886 3.75327 3.76100 3.77887 3.79481 3.83106 3.90940 3.91884 3.92116 3.92717 3.93226 3.93343 3.93803 3.94477 3.94860 3.95486 3.95760 3.96587 3.97193 3.98073 3.99727 5.01072 5.01551 5.01832 5.02442 5.03394 5.03616 5.04185 5.04539 5.04979 5.05689 5.06490 5.06968 5.12384 5.20973 5.22689 5.36040 5.38263 5.39349 5.41644 5.42239 5.43306 5.44599 5.45968 5.46039 5.47897 5.49034 5.50814 5.51338 5.52824 5.57211 5.66547 5.66699 5.66999 5.67446 5.68078 5.68464 5.69274 5.70245 5.71442 5.72845 5.74016 5.74948 5.75392 5.77506 5.79270 49.88841 49.89278 49.90933 49.91278 49.91592 49.92375 49.93042 49.93203 49.93957 49.94638 49.95030 49.95937 49.96827 49.97776 49.99989 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 -0.742679 0.355662 0.400232 -0.825147 0.443967 -0.759029 0.350622 0.414178 0.404871 -0.762494 0.404461 -0.767369 0.357550 -0.718327 0.365441 0.363421 -0.769121 0.385124 0.379877 -0.747276 0.309243 0.438076 -0.789464 0.382603 0.385963 -0.706451 0.395599 0.310653 -0.827209 0.392833 0.396894 -0.771937 0.361668 0.404585 -0.834357 0.425309 0.417613 -0.757836 0.412496 0.353679 -0.766486 0.344309 0.403054 0.433489 0.351713 -0.00000 3.35392219e-01 2.63583820e+00 -1.48260138e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8525 6.6996 -3.7684 7.7339 -120.4700 -107.3143 -92.9125 10.0224 2.4939 -4.9959 -13.5711 -0.4153 13.9864 10.0224 2.4939 -4.9959 -86.8463 167.5144 -4.9557 2.9875 -24.4869 -59.3299 74.3169 31.3603 -61.4718 13.9956 -3588.8019 -2445.7060 -1022.1644 297.8553 76.1753 32.0857 90.4894 31.1283 -132.5268 -1354.1920 -615.5409 -622.7210 56.6212 15.5195 -46.3922 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1147.2281312 9.892E-9 1.954E-5 -11.9058561,4.9144118,6.9914443,7.1764427,0.7618762,4.2778394 C01 [X(H30O15)] 1.7680787 2.4697965 0.1795572 0.000000202 0.000006420 -0.000011380 -0.000003229 0.000016740 0.000020225 0.000045090 0.000017230 0.000001321 0.000048695 0.000023339 -0.000025277 -0.000025527 -0.000014494 0.000020501 0.000005695 0.000035433 -0.000043533 -0.000011631 -0.000013929 0.000019949 -0.000009247 -0.000009973 -0.000009931 0.000017558 -0.000011089 0.000023959 0.000006428 -0.000042889 0.000023145 -0.000018184 0.000016308 -0.000023723 -0.000034906 0.000013963 0.000030348 0.000008888 -0.000019029 -0.000003535 -0.000023093 0.000013267 -0.000012059 0.000018599 -0.000033631 -0.000012297 0.000011301 0.000033730 0.000031993 0.000018087 0.000015773 -0.000032723 0.000001172 -0.000042162 0.000031276 -0.000014625 0.000010578 -0.000011598 0.000005684 0.000007593 0.000020814 0.000010352 -0.000011482 -0.000023412 -0.000008652 0.000000519 0.000001032 0.000016815 0.000027693 0.000027993 -0.000028220 -0.000004616 -0.000052872 -0.000004058 -0.000008168 0.000004313 -0.000007474 0.000005742 -0.000020236 0.000008564 0.000005186 -0.000002606 -0.000014299 -0.000004023 0.000014991 -0.000014073 0.000011622 -0.000033768 -0.000014386 -0.000012967 0.000025048 0.000015504 -0.000012202 0.000002437 -0.000019402 0.000029047 0.000010921 0.000021854 -0.000036100 0.000002954 -0.000002333 -0.000003654 0.000000419 0.000019626 0.000030157 0.000004325 0.000010617 -0.000019650 0.000001996 -0.000028238 -0.000007384 -0.000002877 -0.000013939 -0.000022961 0.000006130 0.000000721 0.000018214 -0.000010929 0.000000370 0.000025594 0.000012739 0.000008675 -0.000021692 -0.000016249 -0.000009162 -0.000003779 -0.000026506 -0.000000747 -0.000005403 0.000030835 0.000011288 0.000012202 0.000017615 -0.000006361 -0.000015072 -0.000011768 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:2.7102,1.6755,.7992;-1.8821,.281,-3.6175;-2.396,2.5493,-.0441;-.3228,-.6078,-.9593;.5912,-.8272,-1.2565;2.3114,1.9026,-1.8886;2.9128,2.4109,-2.4467;-.193,.0414,-.2278;1.4158,2.3114,-2.0024;-1.751,.7609,-2.791;-1.2114,.1738,-2.2046;-1.6164,3.0769,.2626;-1.9673,3.8342,.7465;-.1683,2.9692,-2.1614;-.584,3.1368,-1.2924;-.7099,2.2441,-2.5347;-.4289,-1.0585,2.8975;-.2758,-.2458,2.3722;.4096,-1.5577,2.8267;-4.0338,-.821,.7271;-4.1772,-.5708,1.6483;-3.2255,-1.3802,.7413;2.2974,-.9156,-1.7398;2.7563,-1.0469,-.881;2.3647,.0479,-1.8959;.6033,-3.9774,.4112;-.2542,-3.5099,.495;.9826,-3.6392,-.4107;-1.6625,-2.305,.726;-1.223,-1.7576,.0351;-1.3049,-1.9298,1.5631;3.5502,-.9995,.7579;3.3089,-.0644,.9089;2.9945,-1.5196,1.374;.0364,1.0882,1.1851;-.519,1.8664,.964;.9701,1.3823,1.1239;-3.561,1.4875,-.7777;-3.7094,.6787,-.2414;-3.0432,1.1885,-1.5519;1.89,-2.5561,2.3745;2.3069,-3.1358,3.024;2.6562,1.8547,-.1688;1.4815,-3.1497,1.7008;3.1549,2.4365,1.1922; Gaussian 16 GINC-CABRERA LAMSABHI Optimization 15-agua/ CONF41 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:2.7102,1.6755,.7992;-1.8821,.281,-3.6175;-2.396,2.5493,-.0441;-.3228,-.6078,-.9593;.5912,-.8272,-1.2565;2.3114,1.9026,-1.8886;2.9128,2.4109,-2.4467;-.193,.0414,-.2278;1.4158,2.3114,-2.0024;-1.751,.7609,-2.791;-1.2114,.1738,-2.2046;-1.6164,3.0769,.2626;-1.9673,3.8342,.7465;-.1683,2.9692,-2.1614;-.584,3.1368,-1.2924;-.7099,2.2441,-2.5347;-.4289,-1.0585,2.8975;-.2758,-.2458,2.3722;.4096,-1.5577,2.8267;-4.0338,-.821,.7271;-4.1772,-.5708,1.6483;-3.2255,-1.3802,.7413;2.2974,-.9156,-1.7398;2.7563,-1.0469,-.881;2.3647,.0479,-1.8959;.6033,-3.9774,.4112;-.2542,-3.5099,.495;.9826,-3.6392,-.4107;-1.6625,-2.305,.726;-1.223,-1.7576,.0351;-1.3049,-1.9298,1.5631;3.5502,-.9995,.7579;3.3089,-.0644,.9089;2.9945,-1.5196,1.374;.0364,1.0882,1.1851;-.519,1.8664,.964;.9701,1.3823,1.1239;-3.561,1.4875,-.7777;-3.7094,.6787,-.2414;-3.0432,1.1885,-1.5519;1.89,-2.5561,2.3745;2.3069,-3.1358,3.024;2.6562,1.8547,-.1688;1.4815,-3.1497,1.7008;3.1549,2.4365,1.1922; Optimization 15-agua/ CONF41 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/CONF41/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 1 1 2 3 3 4 4 4 4 5 6 6 6 6 8 9 10 10 10 12 12 12 14 14 17 17 17 18 19 20 20 20 22 23 23 24 26 26 26 27 29 29 32 32 34 35 35 38 38 41 41 33 37 43 45 10 12 38 5 8 11 30 23 7 9 25 43 35 14 11 16 40 13 15 36 15 16 18 19 31 35 41 21 22 39 29 24 25 32 27 28 44 29 30 31 33 34 41 36 37 39 40 42 44 1.8433 1.7943 0.9859 0.9651 0.9648 0.9901 1.7386 0.9858 0.9865 1.7179 1.7667 1.7756 0.9651 0.9911 1.8555 1.7547 1.7734 1.7226 0.9898 1.8301 1.8406 0.9647 1.8675 1.7781 0.9777 0.979 0.9797 0.9784 1.8186 1.8128 1.8419 0.9653 0.983 1.8145 1.8161 0.9826 0.9784 1.8217 0.9803 0.9662 1.7662 1.8677 0.9849 0.9846 0.9775 0.9793 1.8152 0.9812 0.9808 0.9817 0.9782 0.9653 0.9865 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 33 33 33 37 37 43 5 5 5 8 8 11 7 7 7 9 9 25 2 2 2 11 11 16 3 3 3 13 13 15 9 9 15 12 10 18 18 19 21 21 22 5 5 24 6 27 27 28 22 22 27 27 30 24 24 33 8 8 8 18 18 36 3 3 39 19 19 19 34 34 42 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 15 16 17 17 17 20 20 20 23 23 23 25 26 26 26 29 29 29 29 29 32 32 32 35 35 35 35 35 35 38 38 38 41 41 41 41 41 41 37 43 45 43 45 45 8 11 30 11 30 30 9 25 43 25 43 43 11 16 40 16 40 40 13 15 36 15 36 36 15 16 16 14 14 19 31 31 22 39 39 24 25 25 23 28 44 44 30 31 30 31 31 33 34 34 18 36 37 36 37 37 39 40 40 34 42 44 42 44 44 98.6273 104.3426 124.78 98.8743 120.1398 106.3613 104.3614 111.2383 119.8149 107.8311 94.4719 116.1391 106.2258 120.4143 117.3067 115.965 107.5405 88.334 106.6477 126.9005 126.6509 95.0294 96.9943 96.7102 106.6987 101.2108 104.2066 126.4032 124.1284 90.5212 111.9857 105.1355 103.3409 165.8267 165.5395 104.513 94.5525 96.6194 104.8178 108.7689 109.3258 102.5614 93.4724 103.8267 169.0392 104.4352 98.5701 105.1849 96.1385 96.392 86.296 94.4238 102.8599 93.2268 107.748 105.7117 93.7314 102.4361 104.5018 129.322 115.1771 106.6768 111.9594 99.5533 105.1076 108.3527 120.4955 99.2624 116.8065 102.6586 106.0811 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 12 4 4 6 4 17 17 20 23 26 22 4 17 1 32 12 1 20 10 1 26 12 4 4 6 4 17 17 20 23 26 22 4 17 1 32 12 1 20 10 1 26 3 5 8 9 11 18 19 22 24 27 29 30 31 33 34 36 37 39 40 43 44 3 5 8 9 11 18 19 22 24 27 29 30 31 33 34 36 37 39 40 43 44 38 23 35 14 10 35 41 29 32 29 27 29 29 32 41 35 35 38 38 6 41 38 23 35 14 10 35 41 29 32 29 27 29 29 32 41 35 35 38 38 6 41 4 1 6 4 3 20 1 1 3 1 30 18 3 2 2 2 5 1 15 3 3 4 1 6 4 3 20 1 1 3 1 30 18 3 2 2 2 5 1 15 3 3 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 171.1506 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.2921 183.6298 177.7227 169.0406 177.3811 178.3693 175.9436 172.8745 168.029 182.4345 169.7002 174.1558 168.2854 175.8418 168.078 169.7093 181.7148 168.7178 173.1096 170.6166 185.4009 185.6247 183.463 179.3652 178.1711 188.3204 190.5012 181.5596 186.4683 181.712 191.7119 180.1512 170.5769 173.9648 176.2959 181.5208 178.3259 179.6769 186.1282 189.9342 180.5488 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 33 33 33 37 37 37 45 45 45 37 37 43 43 45 45 33 33 33 43 43 43 45 45 45 5 5 5 8 8 8 30 30 30 8 8 11 11 30 30 5 5 5 8 8 8 11 11 11 5 5 5 11 11 11 30 30 30 7 7 25 25 43 43 2 2 11 11 16 16 3 3 3 13 13 13 15 15 15 13 13 15 15 36 36 7 9 43 2 11 40 3 13 36 9 16 9 15 18 18 18 19 19 19 19 19 19 31 31 31 18 18 18 31 31 31 21 21 39 39 21 21 22 22 5 5 25 25 5 24 28 28 44 44 27 27 27 28 28 28 24 24 24 33 33 33 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 6 6 6 10 10 10 12 12 12 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 32 32 32 32 32 32 6 6 6 6 6 6 6 6 6 32 32 32 32 32 32 35 35 35 35 35 35 35 35 35 10 10 10 10 10 10 10 10 10 23 23 23 23 23 23 29 29 29 29 29 29 29 29 29 35 35 35 35 35 35 35 35 35 14 14 14 14 14 14 38 38 38 38 38 38 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 25 25 25 16 16 16 15 15 15 15 15 16 16 29 29 29 29 29 29 35 35 35 35 35 35 41 41 41 41 41 41 29 29 29 29 38 38 38 38 32 32 32 32 25 25 29 29 29 29 41 41 41 41 41 41 41 41 41 41 41 41 7 9 25 7 9 25 7 9 25 24 34 24 34 24 34 8 18 36 8 18 36 8 18 36 2 16 40 2 16 40 2 16 40 24 25 24 25 24 25 22 27 31 22 27 31 22 27 31 18 36 37 18 36 37 18 36 37 15 16 15 16 15 16 3 39 3 39 3 39 8 18 37 8 18 37 8 18 37 39 40 39 40 39 40 23 23 23 14 14 14 14 14 14 12 12 10 10 22 27 30 22 27 30 8 36 37 8 36 37 34 42 44 34 42 44 30 31 30 31 3 40 3 40 33 34 33 34 6 6 30 31 30 31 19 34 42 19 34 42 19 42 44 19 42 44 -106.1152 132.548 16.8774 154.5462 33.2094 -82.4613 29.6937 -91.6431 152.6862 75.2292 -31.7377 -25.3079 -132.2748 -145.6733 107.3598 -60.6646 37.1649 -167.1665 44.6486 142.4781 -61.8533 159.7597 -102.4109 53.2578 61.283 -70.1862 -166.9287 173.9915 42.5223 -54.2202 -83.8051 144.7257 47.9832 47.2366 -56.9256 160.0162 55.854 -54.79 -158.9521 -176.1692 -7.5155 86.6545 76.6285 -114.7178 -20.5478 -34.2559 134.3978 -131.4322 -101.0038 127.5934 15.7418 139.2065 7.8037 -104.0479 20.4159 -110.9869 137.1615 -130.6197 118.3246 92.2777 -18.778 -3.7907 -114.8463 -168.0238 78.552 75.1561 -38.2681 -20.161 -133.5852 46.0311 -52.9512 153.2429 167.844 68.8617 -84.9443 -55.0597 -154.042 52.152 -101.4494 149.524 125.044 16.0174 33.42 -75.6066 162.9944 -66.7454 41.9897 -161.1262 -45.9303 51.738 -23.3664 -144.0365 81.2299 -104.3609 8.291 83.7596 -33.8036 -73.1498 110.5157 23.9476 -177.8596 5.8059 -80.7623 75.1536 -177.593 -31.3127 -21.595 85.6584 -128.0613 4.9617 145.761 -100.3849 99.6927 -119.5081 -5.654 -126.3383 -22.8352 -10.8698 92.6333 47.4987 155.1106 -66.7622 40.8497 -70.5718 36.0324 24.5786 131.1827 43.4022 -60.4443 -14.0471 -116.8049 91.967 -10.7909 2.5276 -107.1468 128.0278 109.0308 -0.6436 -125.469 -77.8111 140.654 25.8628 20.2513 -121.2835 123.9252 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00015 0.00022 0.00027 0.00064 0.00079 0.00088 0.00106 0.00111 0.00119 0.00128 0.00144 0.00156 0.00173 0.00192 0.00206 0.00229 0.00246 0.00259 0.00286 0.00315 0.00337 0.00345 0.00355 0.00388 0.00399 0.00435 0.00457 0.00474 0.00493 0.00519 0.00533 0.00541 0.00597 0.00618 0.00633 0.00643 0.00664 0.00686 0.00734 0.00756 0.00777 0.00808 0.00824 0.00841 0.00895 0.00907 0.00944 0.00968 0.00981 0.00995 0.01045 0.01054 0.01089 0.01101 0.01116 0.01137 0.01157 0.01172 0.01189 0.01221 0.01232 0.01263 0.01278 0.01310 0.01325 0.01366 0.01403 0.01448 0.01473 0.01495 0.01513 0.01550 0.01588 0.01594 0.01628 0.01698 0.01735 0.01768 0.01796 0.01834 0.01921 0.01972 0.02064 0.02119 0.03141 0.03572 0.03764 0.03797 0.04048 0.04204 0.04255 0.04455 0.04469 0.04625 0.04734 0.04813 0.05265 0.05332 0.06599 0.29449 0.32227 0.33879 0.36438 0.37518 0.38645 0.39048 0.39999 0.40828 0.41484 0.42141 0.42472 0.42669 0.44091 0.44407 0.44569 0.44983 0.45408 0.46006 0.46358 0.46532 0.46921 0.47148 0.52352 0.52598 0.52622 0.52702 0.52723 0.52811 0.52837 Angle between quadratic step and forces= 76.42 degrees. 1 2 3 0.00154838 0.00000192 0.00000000 0.00000199 0.00000066 0.00000066 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 3.48333 3.39068 1.86318 1.82373 1.82314 1.87093 3.28541 1.86296 1.86424 3.24637 3.33860 3.35537 1.82372 1.87285 3.50646 3.31585 3.35128 3.25532 1.87051 3.45836 3.47821 1.82310 3.52908 3.36012 1.84766 1.85013 1.85133 1.84891 3.43657 3.42569 3.48073 1.82420 1.85765 3.42887 3.43200 1.85677 1.84882 3.44246 1.85249 1.82594 3.33766 3.52944 1.86121 1.86067 1.84719 1.85058 3.43031 1.85428 1.85352 1.85512 1.84856 1.82408 1.86414 1.72137 1.82112 2.17782 1.72568 2.09683 1.85635 1.82145 1.94147 2.09116 1.88201 1.64885 2.02701 1.85399 2.10163 2.04739 2.02397 1.87694 1.54172 1.86135 2.21483 2.21048 1.65858 1.69287 1.68791 1.86224 1.76646 1.81875 2.20615 2.16645 1.57989 1.95452 1.83496 1.80364 2.89422 2.88921 1.82410 1.65025 1.68633 1.82942 1.89838 1.90809 1.79003 1.63140 1.81212 2.95029 1.82274 1.72037 1.83582 1.67793 1.68236 1.50615 1.64801 1.79524 1.62711 1.88056 1.84502 1.63592 1.78785 1.82390 2.25709 2.01022 1.86186 1.95406 1.73753 1.83447 1.89111 2.10304 1.73246 2.03866 1.79173 1.85146 2.98714 2.98961 3.20495 3.10185 2.95031 3.09588 3.11313 3.07080 3.01723 2.93266 3.18408 2.96183 3.03959 2.93713 3.06902 2.93352 2.96199 3.17152 2.94468 3.02133 2.97782 3.23586 3.23976 3.20203 3.13051 3.10967 3.28681 3.32487 3.16881 3.25449 3.17147 3.34600 3.14423 2.97713 3.03626 3.07694 3.16814 3.11237 3.13595 3.24855 3.31498 3.15117 -1.85206 2.31340 0.29457 2.69734 0.57961 -1.43922 0.51825 -1.59947 2.66488 1.31300 -0.55393 -0.44171 -2.30863 -2.54248 1.87378 -1.05880 0.64865 -2.91761 0.77927 2.48671 -1.07954 2.78833 -1.78741 0.92952 1.06959 -1.22498 -2.91346 3.03672 0.74215 -0.94632 -1.46268 2.52594 0.83746 0.82443 -0.99354 2.79281 0.97484 -0.95627 -2.77424 -3.07473 -0.13117 1.51241 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0.000009 0.006125 0.001549 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.978508e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 510 A 510 780 525 75 75 1452.9447636616 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) -0.0491662484 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 6.522424 0.000000 5.248642 4.263650 0.000000 4.183889 3.207424 3.886195 0.000000 3.870428 3.594376 4.668396 0.985838 0.000000 2.726720 4.817147 5.097091 3.755663 3.288016 0.000000 3.334329 5.375702 5.828752 4.668356 4.158337 0.965073 0.000000 3.486249 3.794808 3.343152 0.986513 1.558056 3.534774 4.492616 0.000000 3.151019 4.196171 4.292014 3.554241 3.329810 0.991069 1.564639 3.300080 0.000000 5.799019 0.964763 3.340570 2.695949 3.219095 4.315251 4.959004 3.084613 3.613147 0.000000 5.163081 1.567705 3.422596 1.717907 2.269377 3.936914 4.698086 2.227625 3.393060 0.989832 0.000000 4.579465 4.789934 0.990055 4.091812 4.735317 4.629765 5.319518 3.388360 3.861433 3.834871 3.831376 0.000000 5.151847 5.628260 1.568388 5.034347 5.682108 5.383482 6.003048 4.299166 4.617389 4.690974 4.762252 0.964742 0.000000 4.327223 3.504849 3.101856 3.776693 3.975978 2.713174 3.144242 3.508743 1.722640 2.788851 2.984003 2.825648 3.527022 0.000000 4.166785 3.904771 2.277443 3.768409 4.134714 3.203469 3.753206 3.296649 2.276966 3.041791 3.163139 1.867511 2.560619 0.977739 0.000000 4.809983 2.529864 3.023103 3.280968 3.572040 3.108499 3.627590 3.231225 2.192427 1.830086 2.155597 3.056232 3.856907 0.979044 1.535012 0.000000 4.661649 6.808196 5.053598 3.884441 4.283628 6.259693 7.194634 3.321577 6.226376 6.116929 5.306801 5.045195 5.561649 6.471624 5.931237 6.363543 0.000000 3.883523 6.223767 4.259903 3.351445 3.775903 5.428074 6.359757 2.617193 5.342114 5.463387 4.690312 4.157877 4.706445 5.558887 4.996651 5.519621 0.979684 0.000000 4.456134 7.082441 5.742891 3.971456 4.152008 6.150196 7.058616 3.500062 6.269201 6.450014 5.562358 5.670876 6.248983 6.760754 6.323989 6.667224 0.978398 1.548372 0.000000 7.191594 4.971904 3.825664 4.081727 5.032371 7.383878 8.292892 4.050569 6.852747 4.482203 4.189299 4.610048 5.093266 6.135966 5.625240 5.575112 4.214569 4.142470 4.969403 0.000000 7.294024 5.807102 3.971394 4.653705 5.589347 7.792932 8.713588 4.446162 7.274379 5.231370 4.918887 4.667246 5.010091 6.566285 5.941818 6.119096 3.980962 3.981278 4.837465 0.965326 0.000000 6.676317 4.854269 4.092195 3.451683 4.343247 6.953491 7.887570 3.486559 6.534364 4.385847 3.892290 4.762770 5.364074 6.057151 5.614003 5.495085 3.545935 3.556350 4.194540 0.983026 1.543882 0.000000 3.651166 4.735598 6.075274 2.751296 1.775583 2.822181 3.455983 3.066594 3.355573 4.506151 3.703303 5.938658 6.850518 4.620517 4.992456 4.433887 5.381199 4.896818 4.982882 6.795481 7.315640 6.072409 0.000000 3.199509 5.546756 6.338685 3.111227 2.208386 3.148499 3.799010 3.210775 3.785891 5.218427 4.357110 6.118321 6.984668 5.130489 5.369375 5.057664 4.941815 4.518656 4.417504 6.981512 7.395699 6.206768 0.982558 0.000000 3.167426 4.588452 5.687805 2.920653 2.078533 1.855539 2.487469 3.053637 2.456730 4.271886 3.591645 5.448303 6.331270 3.875704 4.312872 3.832086 5.657299 5.027516 5.357595 6.969673 7.466011 6.343909 0.978352 1.543393 0.000000 6.045205 6.367190 7.197259 3.753679 3.564351 6.540701 7.369562 4.146403 6.784859 6.184492 5.231376 7.396732 8.230483 7.447680 7.411021 7.007780 3.970765 4.306189 3.424468 5.618316 5.999032 4.638303 4.107433 3.859028 4.962640 0.000000 5.980730 5.825272 6.449168 3.246874 3.313508 6.446699 7.330714 3.624620 6.550896 5.592682 4.666217 6.730179 7.545435 7.003035 6.890751 6.518834 3.436823 3.765488 3.112628 4.644265 5.035653 3.663935 4.270352 4.125860 5.023308 0.980295 0.000000 5.717971 5.818792 7.060267 3.345893 2.962438 5.887470 6.668944 3.868127 6.175089 5.700862 4.750866 7.232882 8.117457 6.932595 7.010454 6.479922 4.426797 4.565500 3.891246 5.865271 6.346512 4.913068 3.303561 3.176017 4.208451 0.966246 1.538460 0.000000 5.913560 5.059789 4.969422 2.741411 3.345576 6.350752 7.296438 2.928228 6.183142 4.666533 3.864710 5.401971 6.146780 6.195653 5.903396 5.677444 2.791251 2.978843 3.043856 2.797390 3.190893 1.816138 4.867366 4.867257 5.350602 2.833698 1.867701 3.173129 0.000000 5.276372 4.234632 4.464447 1.766711 2.413520 5.439683 6.374953 2.089560 5.260394 3.822108 2.957476 4.855762 5.685752 5.317821 5.111324 4.783360 3.051621 2.940204 3.240093 3.042447 3.569018 2.156607 4.031467 4.144731 4.456532 2.899029 2.054431 2.933290 0.984911 0.000000 5.450067 5.662187 4.882248 3.012476 3.572298 6.299229 7.260116 2.886107 6.172825 5.137855 4.316236 5.182227 5.859150 6.258131 5.860432 5.879456 1.818556 2.133013 2.162085 3.061911 3.178680 2.160095 4.991493 4.821442 5.416923 3.026698 2.177496 3.471451 0.984625 1.539875 0.000000 2.804125 7.091852 6.971027 4.254735 3.583811 4.118356 4.722970 4.008365 4.810118 6.617924 5.729418 6.599748 7.335385 6.172563 6.197155 6.285790 4.518237 4.220495 3.801992 7.586194 7.790351 6.786428 2.795558 1.821670 3.089539 4.203823 4.565672 3.863493 5.373812 4.886818 5.008646 0.000000 1.843298 6.896001 6.347130 4.120074 3.557709 3.562312 4.188534 3.683334 4.207612 6.322448 5.494010 5.877448 6.562298 5.542618 5.499844 5.773976 4.348988 3.876129 3.783398 7.383838 7.539562 6.667690 2.960308 2.115286 2.961632 4.783246 4.973855 4.464616 5.456082 4.916188 5.019520 0.977492 0.000000 3.258841 7.206854 6.901059 4.156949 3.629743 4.777328 5.482083 3.893927 5.345017 6.713251 5.776117 6.604803 7.326404 6.530834 6.449617 6.570099 3.775283 3.648785 2.965349 7.092473 7.239340 6.253607 3.247561 2.316262 3.680517 3.561626 3.910002 3.424275 4.766981 4.431302 4.323064 0.979282 1.559782 0.000000 2.764628 5.234311 3.092306 2.757510 3.152523 3.909854 4.817989 1.773422 3.682308 4.371657 3.726077 2.745454 3.427450 3.844353 3.274101 3.966154 2.785121 1.812798 3.136093 4.518968 4.552021 4.114600 4.205102 4.028071 3.999588 5.155643 4.658711 5.078486 3.822420 3.317700 3.324245 4.109554 3.480584 3.948026 0.000000 3.239036 5.036084 2.237392 3.139857 3.663135 4.018711 4.868902 2.203938 3.569469 4.103625 3.658482 1.778098 2.453001 3.332745 2.590297 3.524247 3.507294 2.550183 4.007028 4.430748 4.448620 4.232598 4.793960 4.755883 4.449968 5.976144 5.403174 5.869946 4.331782 3.806741 3.922707 4.981410 4.287649 4.896684 0.981241 0.000000 1.794271 5.641776 3.749249 3.157809 3.269898 3.338456 4.192994 2.231191 3.291784 4.808024 4.159181 3.209898 3.844777 3.821971 3.366320 4.117154 3.325648 2.400233 3.443450 5.481850 5.530269 5.037934 3.904260 3.620943 3.584065 5.419289 5.082165 5.250841 4.548080 3.981715 4.042131 3.530481 2.758516 3.547103 0.980838 1.573932 0.000000 6.469115 3.512694 1.738562 3.861149 4.777778 5.990945 6.748850 3.706301 5.191047 2.803043 3.046703 2.718379 3.220227 3.952182 3.442006 3.433352 5.458840 4.870191 6.166875 2.795875 3.240674 3.262479 6.404752 6.807422 6.199744 6.972748 6.126020 6.860172 4.499787 4.081311 4.716705 7.688450 7.242118 7.526369 4.117389 3.525691 4.915034 0.000000 6.579321 3.859471 2.294073 3.693118 4.668290 6.360924 7.191392 3.573693 5.659889 3.215933 3.217002 3.222658 3.737332 4.633713 4.112742 4.087329 4.861312 4.413108 5.601880 1.814481 2.313295 2.332222 6.392853 6.722448 6.326958 6.380011 5.479510 6.378739 3.745425 3.492006 3.980258 7.517789 7.150673 7.237681 4.029063 3.611357 4.925090 0.981690 0.000000 6.234333 2.537430 2.131669 3.313359 4.166426 5.412530 6.145576 3.345574 4.620246 1.840591 2.193456 2.982316 3.666038 3.436122 3.148147 2.743023 5.628611 5.011505 6.215815 3.195829 3.824001 3.448306 5.743234 6.251494 5.537626 6.620982 5.834697 6.388813 4.393170 3.809390 4.738103 7.320954 6.926415 7.235255 4.121347 3.627815 4.827463 0.978216 1.556019 0.000000 4.589163 7.627729 7.091149 4.450466 4.226137 6.183167 6.997178 4.225849 6.563126 7.137346 6.167581 6.963121 7.639665 7.439047 7.209414 7.341764 2.809493 3.166685 1.841922 6.388727 6.424880 5.497092 4.448014 3.691341 5.024210 2.744161 3.006686 3.123161 3.924402 3.975064 3.355293 2.791549 3.220225 1.815240 4.258091 5.229778 4.233315 7.483288 6.975670 7.333182 0.000000 5.316082 8.563423 7.990682 5.401201 5.157141 7.036985 7.814151 5.188291 7.465308 8.091053 7.118293 7.849513 8.487425 8.383654 8.144571 8.303228 3.437369 3.930273 2.475663 7.130124 7.107377 6.236983 5.255792 4.451292 5.860456 3.230710 3.618748 3.715451 4.661261 4.826301 4.078448 3.353331 3.861501 2.409817 5.136044 6.103336 5.080403 8.382086 7.836400 8.262126 0.965261 0.000000 0.985950 5.913275 5.101283 3.945011 3.555314 1.754670 2.358798 3.377815 2.260372 5.243652 4.682793 4.464905 5.112034 3.631896 3.661332 4.132826 5.235085 4.411952 5.066031 7.260704 7.475298 6.774012 3.204879 2.989396 2.516460 6.209940 6.139238 5.748275 6.062559 5.304559 5.745667 3.131196 2.295703 3.725659 3.046987 3.371261 2.176539 6.257696 6.473705 5.902563 5.148794 5.934695 0.000000 5.060127 7.167144 7.110404 4.097920 3.864226 6.252869 7.083084 4.087335 6.598612 6.776283 5.792168 7.101771 7.847222 7.421509 7.262592 7.199615 3.074778 3.459931 2.225015 6.065402 6.218800 5.119272 4.182684 3.565416 4.892972 1.766213 2.143949 2.224225 3.398284 3.467954 3.044821 3.129229 3.672284 2.247891 4.507093 5.450248 4.597073 7.285075 6.736011 7.062093 0.986458 1.559596 5.469813 0.000000 0.965076 7.290532 5.688093 5.098177 4.818856 3.238468 3.646989 4.354551 3.639429 6.537717 5.976909 4.903073 5.328162 4.751241 4.543481 5.372543 5.288373 4.511906 5.114953 7.906051 7.938022 7.448550 4.535281 4.073257 3.983303 6.946867 6.889775 6.648574 6.775486 6.172189 6.252460 3.485877 2.521628 3.963592 3.397575 3.724933 2.426870 7.062890 7.229383 6.892376 5.284326 5.926679 1.561902 5.853622 0.000000 H30O15 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0387,2.6634,-1.6189;2.8117,.0589,2.9563;3.2462,-.347,-1.2657;.1902,-.2391,1.1325;-.4465,.4266,1.4837;.3966,3.4663,.556;.534,4.4011,.7527;.2409,-.0435,.1669;1.2989,3.0691,.4547;2.717,.1262,1.9986;1.7577,-.0128,1.7981;2.9477,.4183,-1.8182;3.4825,.4059,-2.621;2.8369,2.3145,.2739;2.8903,1.7841,-.5458;2.8756,1.6399,.9824;-1.4973,-1.9665,-1.9101;-.8785,-1.2072,-1.8929;-2.3491,-1.5957,-1.6032;1.8848,-3.7342,-.1215;1.7897,-4.0344,-1.034;.9823,-3.4503,.1451;-1.4564,1.8236,1.9097;-2.1736,1.7811,1.2395;-.8245,2.4699,1.5353;-3.1082,-1.9322,1.7191;-2.269,-2.3398,1.4181;-2.8313,-1.1627,2.2337;-.6463,-2.798,.6149;-.3253,-1.9138,.907;-.9632,-2.6244,-.301;-3.2968,1.8061,-.1944;-2.5944,2.0954,-.8096;-3.4943,.8776,-.4352;.2204,.2023,-1.5893;1.1734,.3043,-1.7995;-.1903,1.0849,-1.7089;3.622,-1.5443,-.0623;2.9984,-2.302,-.0911;3.3803,-1.0457,.7438;-3.8033,-.888,-.7216;-4.7001,-1.1371,-.9775;-.5191,3.0739,-.8884;-3.6546,-1.2811,.1708;-.9973,3.2788,-2.3611; 0.3125581 0.2611497 0.1926053 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 8.80D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 525 525 525 525 525 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22813123816 -1147.22813124 1 1.143312341093e+03 -5.617124222953e+03 1.873673226360e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098928284 LenY= 15098652134 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 13754 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 15099494400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 135 IRICut= 337 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 3.26D-14 1.00D-09 XBig12= 6.59D+01 1.33D+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= 2.01D+00 1.29D-01. 135 vectors produced by pass 2 Test12= 3.26D-14 1.00D-09 XBig12= 2.04D-02 1.40D-02. 135 vectors produced by pass 3 Test12= 3.26D-14 1.00D-09 XBig12= 5.92D-05 5.09D-04. 135 vectors produced by pass 4 Test12= 3.26D-14 1.00D-09 XBig12= 1.05D-07 1.80D-05. 74 vectors produced by pass 5 Test12= 3.26D-14 1.00D-09 XBig12= 1.11D-10 5.44D-07. 5 vectors produced by pass 6 Test12= 3.26D-14 1.00D-09 XBig12= 7.41D-14 2.10D-08. 3 vectors produced by pass 7 Test12= 3.26D-14 1.00D-09 XBig12= 9.94D-16 2.74D-09. 3 vectors produced by pass 8 Test12= 3.26D-14 1.00D-09 XBig12= 1.53D-15 4.27D-09. 3 vectors produced by pass 9 Test12= 3.26D-14 1.00D-09 XBig12= 3.13D-16 1.73D-09. 3 vectors produced by pass 10 Test12= 3.26D-14 1.00D-09 XBig12= 5.26D-15 6.90D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 766 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.705 -1.300 168.269 0.531 0.791 166.889 158.183 -0.299 155.350 0.109 1.303 156.029 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT17419.300S Thu Jul 18 18:15:17 2024 -19.13039 -19.12972 -19.12906 -19.12805 -19.12801 -19.12673 -19.12319 -19.11799 -19.11793 -19.11729 -19.11632 -19.11316 -19.11266 -19.11154 -19.11134 -1.03043 -1.02592 -1.02327 -1.01798 -1.01687 -1.01481 -1.01181 -1.01053 -1.00691 -1.00071 -0.99906 -0.99680 -0.99226 -0.99086 -0.98611 -0.54787 -0.54373 -0.54125 -0.54070 -0.53657 -0.53315 -0.53196 -0.52939 -0.52719 -0.52562 -0.52285 -0.52178 -0.52075 -0.51916 -0.51812 -0.43918 -0.43681 -0.43570 -0.42354 -0.41987 -0.41034 -0.40644 -0.40530 -0.39602 -0.39376 -0.39241 -0.38726 -0.37790 -0.37420 -0.36303 -0.33122 -0.32908 -0.32837 -0.32784 -0.32671 -0.32587 -0.32386 -0.32309 -0.32017 -0.31766 -0.31734 -0.31587 -0.31503 -0.31185 -0.31130 -0.00202 0.02523 0.02896 0.04105 0.05460 0.06063 0.06832 0.07347 0.08082 0.09808 0.10227 0.10376 0.10624 0.11334 0.11637 0.12056 0.12787 0.13003 0.13470 0.13660 0.14783 0.15169 0.15422 0.15688 0.16055 0.16340 0.16743 0.17405 0.18014 0.18447 0.18837 0.19402 0.19566 0.19814 0.20312 0.20933 0.20970 0.21110 0.21605 0.22024 0.22428 0.22703 0.23459 0.23699 0.24318 0.24817 0.24966 0.25263 0.25411 0.25906 0.26003 0.26676 0.26925 0.27210 0.27517 0.27744 0.28026 0.28141 0.28508 0.28697 0.28869 0.29288 0.29544 0.29675 0.29899 0.30241 0.30535 0.30546 0.31204 0.31425 0.32490 0.33644 0.34899 0.35848 0.37609 0.39476 0.41616 0.42194 0.43879 0.44491 0.45980 0.46816 0.47164 0.47958 0.48377 0.48751 0.49986 0.50599 0.51361 0.52133 0.53085 0.54113 0.54222 0.55306 0.55990 0.56505 0.56731 0.57394 0.57605 0.58613 0.59543 0.60255 0.60679 0.61003 0.61545 0.62185 0.63750 0.63982 0.65094 0.66216 0.66336 0.66470 0.66948 0.68407 0.69324 0.69925 0.70705 0.71340 0.73242 0.75279 0.93139 0.94253 0.96420 0.96663 0.97253 0.97816 0.98719 0.98845 0.99736 1.00155 1.00413 1.01589 1.02408 1.02608 1.02977 1.03952 1.04435 1.05238 1.05347 1.05990 1.06196 1.06295 1.07547 1.07721 1.08001 1.08361 1.09157 1.09826 1.10022 1.10462 1.10741 1.10852 1.11712 1.12164 1.12930 1.13370 1.13459 1.13992 1.14864 1.15073 1.15667 1.17349 1.18397 1.20290 1.22701 1.24228 1.25638 1.26431 1.26873 1.27882 1.27963 1.29025 1.29604 1.30080 1.30446 1.31970 1.32137 1.33053 1.33407 1.33968 1.34247 1.35361 1.36012 1.37899 1.38439 1.38993 1.39842 1.40355 1.41139 1.41260 1.41817 1.44261 1.45364 1.45570 1.45980 1.46602 1.47007 1.48390 1.48822 1.49404 1.50765 1.51644 1.52297 1.53446 1.54409 1.54768 1.55211 1.56354 1.57666 1.58512 1.59849 1.60453 1.61641 1.62635 1.63248 1.64252 1.65243 1.65855 1.66136 1.67361 1.68532 1.69108 1.69662 1.70498 1.71775 1.72280 1.74062 1.74523 1.75895 1.77267 1.78304 1.79292 1.79399 1.80897 1.81809 1.82390 1.83699 1.84642 1.86330 1.89220 2.02765 2.04107 2.04463 2.04842 2.06005 2.06656 2.06926 2.19405 2.22529 2.24004 2.26743 2.28180 2.28546 2.29849 2.31453 2.31929 2.33136 2.33996 2.35140 2.35670 2.36792 2.38769 2.40421 2.40649 2.42508 2.43948 2.45764 2.47632 2.48880 2.49987 2.54691 2.55793 2.57252 2.57846 2.58678 2.59108 2.64367 2.67018 2.68072 2.69529 2.70259 2.71179 2.72008 2.72800 2.73869 2.75334 2.75876 2.76274 2.76883 2.77955 2.78483 2.79158 2.81168 2.82653 2.84404 2.85401 2.86614 2.87333 2.93025 2.95208 3.06690 3.07588 3.07641 3.08384 3.08585 3.09028 3.09206 3.10225 3.10785 3.11032 3.11733 3.12218 3.12674 3.12813 3.13509 3.13766 3.14157 3.14630 3.15631 3.16021 3.16303 3.17029 3.17912 3.18328 3.19388 3.19582 3.20120 3.20664 3.21058 3.21492 3.29207 3.30051 3.30882 3.31354 3.31790 3.31898 3.32539 3.33405 3.33788 3.34886 3.35433 3.36584 3.38607 3.39462 3.41466 3.68482 3.69529 3.70033 3.70808 3.71490 3.72744 3.72967 3.73858 3.74237 3.74886 3.75327 3.76100 3.77887 3.79481 3.83106 3.90940 3.91884 3.92116 3.92717 3.93226 3.93343 3.93803 3.94477 3.94860 3.95486 3.95760 3.96587 3.97193 3.98073 3.99727 5.01072 5.01551 5.01832 5.02442 5.03394 5.03616 5.04185 5.04539 5.04979 5.05689 5.06490 5.06968 5.12384 5.20973 5.22689 5.36040 5.38263 5.39349 5.41644 5.42239 5.43306 5.44599 5.45968 5.46039 5.47897 5.49034 5.50814 5.51338 5.52824 5.57211 5.66547 5.66699 5.66999 5.67446 5.68078 5.68464 5.69274 5.70245 5.71442 5.72845 5.74016 5.74948 5.75392 5.77506 5.79270 49.88841 49.89278 49.90933 49.91278 49.91592 49.92375 49.93042 49.93203 49.93957 49.94638 49.95030 49.95937 49.96827 49.97776 49.99989 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 -0.742680 0.355663 0.400233 -0.825146 0.443966 -0.759029 0.350622 0.414177 0.404871 -0.762496 0.404461 -0.767370 0.357550 -0.718327 0.365441 0.363421 -0.769121 0.385124 0.379877 -0.747276 0.309243 0.438075 -0.789464 0.382603 0.385963 -0.706450 0.395598 0.310653 -0.827210 0.392833 0.396894 -0.771936 0.361668 0.404585 -0.834358 0.425309 0.417614 -0.757836 0.412496 0.353679 -0.766487 0.344309 0.403054 0.433489 0.351713 -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 0.012088 0.032998 -0.003536 -0.002372 -0.009587 0.010535 -0.004120 0.000043 -0.020898 -0.000199 -0.037483 -0.005683 0.008565 0.008338 0.011311 -0.00000 3.35390564e-01 2.63583778e+00 -1.48260073e+00 1.71705459e+02 -1.30035483e+00 1.68269188e+02 5.31218926e-01 7.91093329e-01 1.66888895e+02 -6.3858 -0.0009 0.0005 0.0011 7.8195 13.6148 30.6794 34.8232 37.9164 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 30.3241 34.7854 37.8660 44.1449 48.4068 50.6769 51.5626 57.1281 61.9439 67.6368 68.3663 71.1592 77.9121 82.3564 85.8909 91.4237 143.8709 152.8549 162.4927 164.3658 173.1513 179.0642 185.9363 189.2452 194.8906 198.4346 203.8072 206.8100 216.4430 221.5334 224.9904 229.4861 232.7970 239.8440 253.6265 257.6302 260.6329 262.9081 272.5469 277.9896 281.1548 284.6726 286.9160 291.4536 296.3568 301.9953 399.2370 419.4627 426.0227 447.3644 465.4820 483.6629 490.2407 518.4341 534.5458 543.3863 549.8581 571.3390 578.9357 589.6112 593.8904 607.4913 617.7956 635.5842 653.5153 662.0068 665.5734 670.7761 688.1143 699.1354 708.3290 718.2303 730.1070 752.2533 773.7194 792.0904 803.3457 813.6061 826.6673 853.3954 858.1564 877.3737 892.7983 918.1010 1595.0883 1601.7680 1604.3039 1610.6842 1615.6426 1619.0840 1628.2620 1629.5652 1631.1757 1645.5656 1646.6034 1655.7080 1660.9757 1663.6677 1687.6096 3250.5368 3268.9763 3282.5359 3336.5288 3350.6720 3357.3947 3376.2229 3384.4243 3420.3719 3432.7037 3445.3978 3455.8406 3471.9243 3489.9321 3504.7029 3512.9003 3517.9242 3525.6238 3546.5111 3547.4863 3548.9923 3563.4178 3564.7443 3817.7647 3826.1487 3828.0476 3829.8556 3832.1634 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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/CONF41/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/ CONF41 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 1452.9447636616 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) -0.0491662484 PCM SMD-Coulomb. 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5.688093 5.098177 4.818856 3.238468 3.646989 4.354551 3.639429 6.537717 5.976909 4.903073 5.328162 4.751241 4.543481 5.372543 5.288373 4.511906 5.114953 7.906051 7.938022 7.448550 4.535281 4.073257 3.983303 6.946867 6.889775 6.648574 6.775486 6.172189 6.252460 3.485877 2.521628 3.963592 3.397575 3.724933 2.426870 7.062890 7.229383 6.892376 5.284326 5.926679 1.561902 5.853622 0.000000 H30O15 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0387,2.6634,-1.6189;2.8117,.0589,2.9563;3.2462,-.347,-1.2657;.1902,-.2391,1.1325;-.4465,.4266,1.4837;.3966,3.4663,.556;.534,4.4011,.7527;.2409,-.0435,.1669;1.2989,3.0691,.4547;2.717,.1262,1.9986;1.7577,-.0128,1.7981;2.9477,.4183,-1.8182;3.4825,.4059,-2.621;2.8369,2.3145,.2739;2.8903,1.7841,-.5458;2.8756,1.6399,.9824;-1.4973,-1.9665,-1.9101;-.8785,-1.2072,-1.8929;-2.3491,-1.5957,-1.6032;1.8848,-3.7342,-.1215;1.7897,-4.0344,-1.034;.9823,-3.4503,.1451;-1.4564,1.8236,1.9097;-2.1736,1.7811,1.2395;-.8245,2.4699,1.5353;-3.1082,-1.9322,1.7191;-2.269,-2.3398,1.4181;-2.8313,-1.1627,2.2337;-.6463,-2.798,.6149;-.3253,-1.9138,.907;-.9632,-2.6244,-.301;-3.2968,1.8061,-.1944;-2.5944,2.0954,-.8096;-3.4943,.8776,-.4352;.2204,.2023,-1.5893;1.1734,.3043,-1.7995;-.1903,1.0849,-1.7089;3.622,-1.5443,-.0623;2.9984,-2.302,-.0911;3.3803,-1.0457,.7438;-3.8033,-.888,-.7216;-4.7001,-1.1371,-.9775;-.5191,3.0739,-.8884;-3.6546,-1.2811,.1708;-.9973,3.2788,-2.3611; 0.3125581 0.2611497 0.1926053 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 8.80D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 525 525 525 525 525 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22813123808 -1147.22813124 1 1.143312299923e+03 -5.617124214472e+03 1.873673259049e+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. PT237.200S Thu Jul 18 18:15:34 2024 -19.13039 -19.12972 -19.12906 -19.12804 -19.12801 -19.12673 -19.12319 -19.11799 -19.11793 -19.11729 -19.11632 -19.11316 -19.11266 -19.11154 -19.11134 -1.03043 -1.02592 -1.02327 -1.01798 -1.01687 -1.01481 -1.01181 -1.01053 -1.00691 -1.00071 -0.99906 -0.99680 -0.99226 -0.99086 -0.98611 -0.54787 -0.54373 -0.54125 -0.54070 -0.53657 -0.53315 -0.53196 -0.52939 -0.52719 -0.52562 -0.52285 -0.52178 -0.52074 -0.51916 -0.51812 -0.43918 -0.43681 -0.43570 -0.42354 -0.41987 -0.41034 -0.40644 -0.40530 -0.39602 -0.39376 -0.39241 -0.38726 -0.37790 -0.37420 -0.36303 -0.33122 -0.32907 -0.32837 -0.32784 -0.32671 -0.32587 -0.32386 -0.32308 -0.32017 -0.31766 -0.31734 -0.31587 -0.31503 -0.31185 -0.31130 -0.00202 0.02523 0.02896 0.04105 0.05460 0.06063 0.06832 0.07347 0.08082 0.09808 0.10227 0.10376 0.10624 0.11334 0.11637 0.12056 0.12787 0.13003 0.13470 0.13660 0.14783 0.15169 0.15422 0.15688 0.16055 0.16340 0.16743 0.17405 0.18014 0.18447 0.18837 0.19402 0.19566 0.19814 0.20312 0.20933 0.20970 0.21110 0.21605 0.22024 0.22428 0.22703 0.23459 0.23699 0.24318 0.24817 0.24966 0.25263 0.25411 0.25906 0.26003 0.26676 0.26925 0.27210 0.27517 0.27744 0.28026 0.28141 0.28508 0.28697 0.28869 0.29288 0.29544 0.29675 0.29899 0.30241 0.30535 0.30546 0.31204 0.31425 0.32490 0.33644 0.34899 0.35848 0.37609 0.39476 0.41616 0.42194 0.43879 0.44491 0.45980 0.46816 0.47164 0.47959 0.48377 0.48751 0.49986 0.50599 0.51361 0.52133 0.53085 0.54113 0.54222 0.55306 0.55990 0.56505 0.56731 0.57394 0.57605 0.58613 0.59543 0.60255 0.60679 0.61003 0.61545 0.62185 0.63750 0.63982 0.65094 0.66216 0.66336 0.66470 0.66948 0.68407 0.69324 0.69925 0.70705 0.71340 0.73242 0.75279 0.93139 0.94253 0.96420 0.96663 0.97253 0.97816 0.98719 0.98845 0.99736 1.00155 1.00413 1.01589 1.02408 1.02608 1.02977 1.03952 1.04435 1.05238 1.05347 1.05990 1.06196 1.06295 1.07547 1.07721 1.08001 1.08361 1.09157 1.09826 1.10022 1.10462 1.10741 1.10852 1.11712 1.12164 1.12930 1.13370 1.13459 1.13992 1.14864 1.15073 1.15667 1.17349 1.18397 1.20290 1.22701 1.24228 1.25638 1.26431 1.26873 1.27882 1.27963 1.29025 1.29604 1.30080 1.30446 1.31970 1.32137 1.33053 1.33407 1.33968 1.34247 1.35361 1.36012 1.37899 1.38439 1.38993 1.39842 1.40355 1.41139 1.41260 1.41817 1.44261 1.45364 1.45570 1.45980 1.46602 1.47007 1.48390 1.48822 1.49404 1.50765 1.51644 1.52297 1.53446 1.54409 1.54768 1.55211 1.56354 1.57666 1.58512 1.59849 1.60453 1.61641 1.62635 1.63248 1.64252 1.65243 1.65855 1.66136 1.67361 1.68532 1.69108 1.69662 1.70498 1.71775 1.72280 1.74062 1.74523 1.75895 1.77267 1.78304 1.79292 1.79399 1.80897 1.81809 1.82390 1.83699 1.84642 1.86330 1.89220 2.02765 2.04107 2.04463 2.04842 2.06005 2.06656 2.06926 2.19405 2.22529 2.24004 2.26743 2.28180 2.28546 2.29849 2.31453 2.31929 2.33136 2.33996 2.35140 2.35670 2.36792 2.38769 2.40421 2.40649 2.42508 2.43948 2.45764 2.47632 2.48880 2.49987 2.54691 2.55793 2.57252 2.57846 2.58678 2.59108 2.64367 2.67018 2.68072 2.69529 2.70259 2.71179 2.72008 2.72800 2.73869 2.75334 2.75876 2.76274 2.76883 2.77955 2.78483 2.79158 2.81168 2.82653 2.84404 2.85401 2.86614 2.87333 2.93025 2.95208 3.06690 3.07588 3.07641 3.08384 3.08585 3.09028 3.09206 3.10225 3.10785 3.11032 3.11733 3.12218 3.12674 3.12813 3.13509 3.13766 3.14157 3.14630 3.15631 3.16021 3.16303 3.17029 3.17912 3.18328 3.19388 3.19582 3.20120 3.20664 3.21058 3.21492 3.29207 3.30051 3.30883 3.31354 3.31790 3.31898 3.32539 3.33405 3.33788 3.34886 3.35433 3.36584 3.38607 3.39462 3.41466 3.68482 3.69529 3.70033 3.70808 3.71490 3.72744 3.72967 3.73858 3.74237 3.74886 3.75327 3.76100 3.77887 3.79481 3.83106 3.90940 3.91884 3.92116 3.92717 3.93226 3.93343 3.93803 3.94477 3.94860 3.95486 3.95760 3.96587 3.97193 3.98073 3.99727 5.01072 5.01551 5.01832 5.02442 5.03394 5.03616 5.04185 5.04539 5.04979 5.05689 5.06490 5.06968 5.12384 5.20973 5.22689 5.36040 5.38263 5.39349 5.41644 5.42239 5.43306 5.44599 5.45968 5.46039 5.47897 5.49034 5.50814 5.51338 5.52824 5.57211 5.66547 5.66699 5.67000 5.67446 5.68078 5.68464 5.69274 5.70245 5.71442 5.72845 5.74016 5.74948 5.75392 5.77506 5.79270 49.88842 49.89278 49.90933 49.91278 49.91592 49.92375 49.93042 49.93203 49.93957 49.94638 49.95030 49.95937 49.96827 49.97776 49.99989 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 -0.742679 0.355661 0.400232 -0.825147 0.443967 -0.759029 0.350622 0.414178 0.404871 -0.762493 0.404460 -0.767369 0.357550 -0.718327 0.365441 0.363421 -0.769122 0.385124 0.379877 -0.747277 0.309243 0.438076 -0.789464 0.382603 0.385963 -0.706451 0.395599 0.310653 -0.827209 0.392833 0.396894 -0.771937 0.361669 0.404585 -0.834356 0.425309 0.417613 -0.757836 0.412496 0.353679 -0.766485 0.344308 0.403054 0.433489 0.351713 -0.00000 0.8525 6.6996 -3.7684 7.7339 -120.4700 -107.3143 -92.9125 10.0224 2.4939 -4.9959 -13.5711 -0.4153 13.9864 10.0224 2.4939 -4.9959 -86.8463 167.5144 -4.9558 2.9875 -24.4869 -59.3299 74.3169 31.3603 -61.4718 13.9956 -3588.8027 -2445.7057 -1022.1648 297.8553 76.1754 32.0856 90.4894 31.1283 -132.5267 -1354.1922 -615.5411 -622.7210 56.6212 15.5195 -46.3923 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF41 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2281312 RMSD=8.503e-09 Dipole=1.7680789,2.469797,0.1795578 Quadrupole=-11.9058565,4.9144085,6.991448,7.1764481,0.761875,4.2778363 PG=C01 [X(H30O15)] 0 2.7102011061 1.6755099362 0.7992482689 0 -1.8820942307 0.2809629312 -3.6175470835 0 -2.3960177929 2.5492859751 -0.0441312729 0 -0.3228238234 -0.6077533541 -0.9592716879 0 0.5911540065 -0.827230226 -1.2565109237 0 2.3114436314 1.9026314291 -1.8885779705 0 2.9127538163 2.4108991308 -2.4466601847 0 -0.1930050197 0.0413675177 -0.2278361657 0 1.4158188518 2.3114398799 -2.0023746921 0 -1.7510161752 0.7609238918 -2.7909738377 0 -1.2113970017 0.1737566585 -2.204617346 0 -1.6164285907 3.0768724302 0.2626307677 0 -1.9672821098 3.8341892821 0.7464691616 0 -0.1683456608 2.9691894083 -2.1613632025 0 -0.5839986812 3.1368061767 -1.2923917352 0 -0.7099267145 2.2440585884 -2.5347304877 0 -0.4288507603 -1.058494376 2.8974721186 0 -0.2757713936 -0.2457970846 2.3722383052 0 0.409608523 -1.5577340466 2.8266952389 0 -4.0337876694 -0.8209732727 0.7270798039 0 -4.1771692141 -0.570812714 1.6483377213 0 -3.22547742 -1.380234283 0.7413144124 0 2.2974100015 -0.915590532 -1.7398098941 0 2.7562547239 -1.0469254973 -0.8809545615 0 2.3647441382 0.0478725811 -1.8959410732 0 0.6033299586 -3.9773640348 0.4111536308 0 -0.2542462458 -3.5099146016 0.4950136694 0 0.9826048241 -3.6392443186 -0.4107084411 0 -1.6624864868 -2.3049950532 0.7259608025 0 -1.2230104707 -1.7575759243 0.0351332849 0 -1.3049198442 -1.929832198 1.5631492218 0 3.5502425547 -0.9995112284 0.757891975 0 3.3089355978 -0.0643871105 0.9089051357 0 2.9944794866 -1.5196236837 1.3740125299 0 0.0363748784 1.0882212469 1.1851419878 0 -0.5190071035 1.8663506822 0.9640121788 0 0.9700823425 1.382310472 1.1239460868 0 -3.5609504357 1.4874887048 -0.7776950316 0 -3.7093746388 0.678738095 -0.2414043335 0 -3.0432009452 1.188528932 -1.5519463811 0 1.8899987666 -2.5560623877 2.3745187834 0 2.3069090377 -3.1357788063 3.0240142121 0 2.6562163811 1.8546758547 -0.1687818148 0 1.4814754299 -3.1496599748 1.7008342438 0 3.1549472369 2.4365425201 1.1921872953 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:2.7102,1.6755,.7992;-1.8821,.281,-3.6175;-2.396,2.5493,-.0441;-.3228,-.6078,-.9593;.5912,-.8272,-1.2565;2.3114,1.9026,-1.8886;2.9128,2.4109,-2.4467;-.193,.0414,-.2278;1.4158,2.3114,-2.0024;-1.751,.7609,-2.791;-1.2114,.1738,-2.2046;-1.6164,3.0769,.2626;-1.9673,3.8342,.7465;-.1683,2.9692,-2.1614;-.584,3.1368,-1.2924;-.7099,2.2441,-2.5347;-.4289,-1.0585,2.8975;-.2758,-.2458,2.3722;.4096,-1.5577,2.8267;-4.0338,-.821,.7271;-4.1772,-.5708,1.6483;-3.2255,-1.3802,.7413;2.2974,-.9156,-1.7398;2.7563,-1.0469,-.881;2.3647,.0479,-1.8959;.6033,-3.9774,.4112;-.2542,-3.5099,.495;.9826,-3.6392,-.4107;-1.6625,-2.305,.726;-1.223,-1.7576,.0351;-1.3049,-1.9298,1.5631;3.5502,-.9995,.7579;3.3089,-.0644,.9089;2.9945,-1.5196,1.374;.0364,1.0882,1.1851;-.519,1.8664,.964;.9701,1.3823,1.1239;-3.561,1.4875,-.7777;-3.7094,.6787,-.2414;-3.0432,1.1885,-1.5519;1.89,-2.5561,2.3745;2.3069,-3.1358,3.024;2.6562,1.8547,-.1688;1.4815,-3.1497,1.7008;3.1549,2.4365,1.1922; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF41/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/ CONF41 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 1452.9447636616 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) -0.0491662484 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.522424 0.000000 5.248642 4.263650 0.000000 4.183889 3.207424 3.886195 0.000000 3.870428 3.594376 4.668396 0.985838 0.000000 2.726720 4.817147 5.097091 3.755663 3.288016 0.000000 3.334329 5.375702 5.828752 4.668356 4.158337 0.965073 0.000000 3.486249 3.794808 3.343152 0.986513 1.558056 3.534774 4.492616 0.000000 3.151019 4.196171 4.292014 3.554241 3.329810 0.991069 1.564639 3.300080 0.000000 5.799019 0.964763 3.340570 2.695949 3.219095 4.315251 4.959004 3.084613 3.613147 0.000000 5.163081 1.567705 3.422596 1.717907 2.269377 3.936914 4.698086 2.227625 3.393060 0.989832 0.000000 4.579465 4.789934 0.990055 4.091812 4.735317 4.629765 5.319518 3.388360 3.861433 3.834871 3.831376 0.000000 5.151847 5.628260 1.568388 5.034347 5.682108 5.383482 6.003048 4.299166 4.617389 4.690974 4.762252 0.964742 0.000000 4.327223 3.504849 3.101856 3.776693 3.975978 2.713174 3.144242 3.508743 1.722640 2.788851 2.984003 2.825648 3.527022 0.000000 4.166785 3.904771 2.277443 3.768409 4.134714 3.203469 3.753206 3.296649 2.276966 3.041791 3.163139 1.867511 2.560619 0.977739 0.000000 4.809983 2.529864 3.023103 3.280968 3.572040 3.108499 3.627590 3.231225 2.192427 1.830086 2.155597 3.056232 3.856907 0.979044 1.535012 0.000000 4.661649 6.808196 5.053598 3.884441 4.283628 6.259693 7.194634 3.321577 6.226376 6.116929 5.306801 5.045195 5.561649 6.471624 5.931237 6.363543 0.000000 3.883523 6.223767 4.259903 3.351445 3.775903 5.428074 6.359757 2.617193 5.342114 5.463387 4.690312 4.157877 4.706445 5.558887 4.996651 5.519621 0.979684 0.000000 4.456134 7.082441 5.742891 3.971456 4.152008 6.150196 7.058616 3.500062 6.269201 6.450014 5.562358 5.670876 6.248983 6.760754 6.323989 6.667224 0.978398 1.548372 0.000000 7.191594 4.971904 3.825664 4.081727 5.032371 7.383878 8.292892 4.050569 6.852747 4.482203 4.189299 4.610048 5.093266 6.135966 5.625240 5.575112 4.214569 4.142470 4.969403 0.000000 7.294024 5.807102 3.971394 4.653705 5.589347 7.792932 8.713588 4.446162 7.274379 5.231370 4.918887 4.667246 5.010091 6.566285 5.941818 6.119096 3.980962 3.981278 4.837465 0.965326 0.000000 6.676317 4.854269 4.092195 3.451683 4.343247 6.953491 7.887570 3.486559 6.534364 4.385847 3.892290 4.762770 5.364074 6.057151 5.614003 5.495085 3.545935 3.556350 4.194540 0.983026 1.543882 0.000000 3.651166 4.735598 6.075274 2.751296 1.775583 2.822181 3.455983 3.066594 3.355573 4.506151 3.703303 5.938658 6.850518 4.620517 4.992456 4.433887 5.381199 4.896818 4.982882 6.795481 7.315640 6.072409 0.000000 3.199509 5.546756 6.338685 3.111227 2.208386 3.148499 3.799010 3.210775 3.785891 5.218427 4.357110 6.118321 6.984668 5.130489 5.369375 5.057664 4.941815 4.518656 4.417504 6.981512 7.395699 6.206768 0.982558 0.000000 3.167426 4.588452 5.687805 2.920653 2.078533 1.855539 2.487469 3.053637 2.456730 4.271886 3.591645 5.448303 6.331270 3.875704 4.312872 3.832086 5.657299 5.027516 5.357595 6.969673 7.466011 6.343909 0.978352 1.543393 0.000000 6.045205 6.367190 7.197259 3.753679 3.564351 6.540701 7.369562 4.146403 6.784859 6.184492 5.231376 7.396732 8.230483 7.447680 7.411021 7.007780 3.970765 4.306189 3.424468 5.618316 5.999032 4.638303 4.107433 3.859028 4.962640 0.000000 5.980730 5.825272 6.449168 3.246874 3.313508 6.446699 7.330714 3.624620 6.550896 5.592682 4.666217 6.730179 7.545435 7.003035 6.890751 6.518834 3.436823 3.765488 3.112628 4.644265 5.035653 3.663935 4.270352 4.125860 5.023308 0.980295 0.000000 5.717971 5.818792 7.060267 3.345893 2.962438 5.887470 6.668944 3.868127 6.175089 5.700862 4.750866 7.232882 8.117457 6.932595 7.010454 6.479922 4.426797 4.565500 3.891246 5.865271 6.346512 4.913068 3.303561 3.176017 4.208451 0.966246 1.538460 0.000000 5.913560 5.059789 4.969422 2.741411 3.345576 6.350752 7.296438 2.928228 6.183142 4.666533 3.864710 5.401971 6.146780 6.195653 5.903396 5.677444 2.791251 2.978843 3.043856 2.797390 3.190893 1.816138 4.867366 4.867257 5.350602 2.833698 1.867701 3.173129 0.000000 5.276372 4.234632 4.464447 1.766711 2.413520 5.439683 6.374953 2.089560 5.260394 3.822108 2.957476 4.855762 5.685752 5.317821 5.111324 4.783360 3.051621 2.940204 3.240093 3.042447 3.569018 2.156607 4.031467 4.144731 4.456532 2.899029 2.054431 2.933290 0.984911 0.000000 5.450067 5.662187 4.882248 3.012476 3.572298 6.299229 7.260116 2.886107 6.172825 5.137855 4.316236 5.182227 5.859150 6.258131 5.860432 5.879456 1.818556 2.133013 2.162085 3.061911 3.178680 2.160095 4.991493 4.821442 5.416923 3.026698 2.177496 3.471451 0.984625 1.539875 0.000000 2.804125 7.091852 6.971027 4.254735 3.583811 4.118356 4.722970 4.008365 4.810118 6.617924 5.729418 6.599748 7.335385 6.172563 6.197155 6.285790 4.518237 4.220495 3.801992 7.586194 7.790351 6.786428 2.795558 1.821670 3.089539 4.203823 4.565672 3.863493 5.373812 4.886818 5.008646 0.000000 1.843298 6.896001 6.347130 4.120074 3.557709 3.562312 4.188534 3.683334 4.207612 6.322448 5.494010 5.877448 6.562298 5.542618 5.499844 5.773976 4.348988 3.876129 3.783398 7.383838 7.539562 6.667690 2.960308 2.115286 2.961632 4.783246 4.973855 4.464616 5.456082 4.916188 5.019520 0.977492 0.000000 3.258841 7.206854 6.901059 4.156949 3.629743 4.777328 5.482083 3.893927 5.345017 6.713251 5.776117 6.604803 7.326404 6.530834 6.449617 6.570099 3.775283 3.648785 2.965349 7.092473 7.239340 6.253607 3.247561 2.316262 3.680517 3.561626 3.910002 3.424275 4.766981 4.431302 4.323064 0.979282 1.559782 0.000000 2.764628 5.234311 3.092306 2.757510 3.152523 3.909854 4.817989 1.773422 3.682308 4.371657 3.726077 2.745454 3.427450 3.844353 3.274101 3.966154 2.785121 1.812798 3.136093 4.518968 4.552021 4.114600 4.205102 4.028071 3.999588 5.155643 4.658711 5.078486 3.822420 3.317700 3.324245 4.109554 3.480584 3.948026 0.000000 3.239036 5.036084 2.237392 3.139857 3.663135 4.018711 4.868902 2.203938 3.569469 4.103625 3.658482 1.778098 2.453001 3.332745 2.590297 3.524247 3.507294 2.550183 4.007028 4.430748 4.448620 4.232598 4.793960 4.755883 4.449968 5.976144 5.403174 5.869946 4.331782 3.806741 3.922707 4.981410 4.287649 4.896684 0.981241 0.000000 1.794271 5.641776 3.749249 3.157809 3.269898 3.338456 4.192994 2.231191 3.291784 4.808024 4.159181 3.209898 3.844777 3.821971 3.366320 4.117154 3.325648 2.400233 3.443450 5.481850 5.530269 5.037934 3.904260 3.620943 3.584065 5.419289 5.082165 5.250841 4.548080 3.981715 4.042131 3.530481 2.758516 3.547103 0.980838 1.573932 0.000000 6.469115 3.512694 1.738562 3.861149 4.777778 5.990945 6.748850 3.706301 5.191047 2.803043 3.046703 2.718379 3.220227 3.952182 3.442006 3.433352 5.458840 4.870191 6.166875 2.795875 3.240674 3.262479 6.404752 6.807422 6.199744 6.972748 6.126020 6.860172 4.499787 4.081311 4.716705 7.688450 7.242118 7.526369 4.117389 3.525691 4.915034 0.000000 6.579321 3.859471 2.294073 3.693118 4.668290 6.360924 7.191392 3.573693 5.659889 3.215933 3.217002 3.222658 3.737332 4.633713 4.112742 4.087329 4.861312 4.413108 5.601880 1.814481 2.313295 2.332222 6.392853 6.722448 6.326958 6.380011 5.479510 6.378739 3.745425 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7.107377 6.236983 5.255792 4.451292 5.860456 3.230710 3.618748 3.715451 4.661261 4.826301 4.078448 3.353331 3.861501 2.409817 5.136044 6.103336 5.080403 8.382086 7.836400 8.262126 0.965261 0.000000 0.985950 5.913275 5.101283 3.945011 3.555314 1.754670 2.358798 3.377815 2.260372 5.243652 4.682793 4.464905 5.112034 3.631896 3.661332 4.132826 5.235085 4.411952 5.066031 7.260704 7.475298 6.774012 3.204879 2.989396 2.516460 6.209940 6.139238 5.748275 6.062559 5.304559 5.745667 3.131196 2.295703 3.725659 3.046987 3.371261 2.176539 6.257696 6.473705 5.902563 5.148794 5.934695 0.000000 5.060127 7.167144 7.110404 4.097920 3.864226 6.252869 7.083084 4.087335 6.598612 6.776283 5.792168 7.101771 7.847222 7.421509 7.262592 7.199615 3.074778 3.459931 2.225015 6.065402 6.218800 5.119272 4.182684 3.565416 4.892972 1.766213 2.143949 2.224225 3.398284 3.467954 3.044821 3.129229 3.672284 2.247891 4.507093 5.450248 4.597073 7.285075 6.736011 7.062093 0.986458 1.559596 5.469813 0.000000 0.965076 7.290532 5.688093 5.098177 4.818856 3.238468 3.646989 4.354551 3.639429 6.537717 5.976909 4.903073 5.328162 4.751241 4.543481 5.372543 5.288373 4.511906 5.114953 7.906051 7.938022 7.448550 4.535281 4.073257 3.983303 6.946867 6.889775 6.648574 6.775486 6.172189 6.252460 3.485877 2.521628 3.963592 3.397575 3.724933 2.426870 7.062890 7.229383 6.892376 5.284326 5.926679 1.561902 5.853622 0.000000 H30O15 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0387,2.6634,-1.6189;2.8117,.0589,2.9563;3.2462,-.347,-1.2657;.1902,-.2391,1.1325;-.4465,.4266,1.4837;.3966,3.4663,.556;.534,4.4011,.7527;.2409,-.0435,.1669;1.2989,3.0691,.4547;2.717,.1262,1.9986;1.7577,-.0128,1.7981;2.9477,.4183,-1.8182;3.4825,.4059,-2.621;2.8369,2.3145,.2739;2.8903,1.7841,-.5458;2.8756,1.6399,.9824;-1.4973,-1.9665,-1.9101;-.8785,-1.2072,-1.8929;-2.3491,-1.5957,-1.6032;1.8848,-3.7342,-.1215;1.7897,-4.0344,-1.034;.9823,-3.4503,.1451;-1.4564,1.8236,1.9097;-2.1736,1.7811,1.2395;-.8245,2.4699,1.5353;-3.1082,-1.9322,1.7191;-2.269,-2.3398,1.4181;-2.8313,-1.1627,2.2337;-.6463,-2.798,.6149;-.3253,-1.9138,.907;-.9632,-2.6244,-.301;-3.2968,1.8061,-.1944;-2.5944,2.0954,-.8096;-3.4943,.8776,-.4352;.2204,.2023,-1.5893;1.1734,.3043,-1.7995;-.1903,1.0849,-1.7089;3.622,-1.5443,-.0623;2.9984,-2.302,-.0911;3.3803,-1.0457,.7438;-3.8033,-.888,-.7216;-4.7001,-1.1371,-.9775;-.5191,3.0739,-.8884;-3.6546,-1.2811,.1708;-.9973,3.2788,-2.3611; 0.3125581 0.2611497 0.1926053 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 8.80D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 525 525 525 525 525 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22813123808 -1147.22813124 1 1.143312299923e+03 -5.617124214472e+03 1.873673259049e+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. PT16681.700S Thu Jul 18 18:34:10 2024 -19.13039 -19.12972 -19.12906 -19.12804 -19.12801 -19.12673 -19.12319 -19.11799 -19.11793 -19.11729 -19.11632 -19.11316 -19.11266 -19.11154 -19.11134 -1.03043 -1.02592 -1.02327 -1.01798 -1.01687 -1.01481 -1.01181 -1.01053 -1.00691 -1.00071 -0.99906 -0.99680 -0.99226 -0.99086 -0.98611 -0.54787 -0.54373 -0.54125 -0.54070 -0.53657 -0.53315 -0.53196 -0.52939 -0.52719 -0.52562 -0.52285 -0.52178 -0.52074 -0.51916 -0.51812 -0.43918 -0.43681 -0.43570 -0.42354 -0.41987 -0.41034 -0.40644 -0.40530 -0.39602 -0.39376 -0.39241 -0.38726 -0.37790 -0.37420 -0.36303 -0.33122 -0.32907 -0.32837 -0.32784 -0.32671 -0.32587 -0.32386 -0.32308 -0.32017 -0.31766 -0.31734 -0.31587 -0.31503 -0.31185 -0.31130 -0.00202 0.02523 0.02896 0.04105 0.05460 0.06063 0.06832 0.07347 0.08082 0.09808 0.10227 0.10376 0.10624 0.11334 0.11637 0.12056 0.12787 0.13003 0.13470 0.13660 0.14783 0.15169 0.15422 0.15688 0.16055 0.16340 0.16743 0.17405 0.18014 0.18447 0.18837 0.19402 0.19566 0.19814 0.20312 0.20933 0.20970 0.21110 0.21605 0.22024 0.22428 0.22703 0.23459 0.23699 0.24318 0.24817 0.24966 0.25263 0.25411 0.25906 0.26003 0.26676 0.26925 0.27210 0.27517 0.27744 0.28026 0.28141 0.28508 0.28697 0.28869 0.29288 0.29544 0.29675 0.29899 0.30241 0.30535 0.30546 0.31204 0.31425 0.32490 0.33644 0.34899 0.35848 0.37609 0.39476 0.41616 0.42194 0.43879 0.44491 0.45980 0.46816 0.47164 0.47959 0.48377 0.48751 0.49986 0.50599 0.51361 0.52133 0.53085 0.54113 0.54222 0.55306 0.55990 0.56505 0.56731 0.57394 0.57605 0.58613 0.59543 0.60255 0.60679 0.61003 0.61545 0.62185 0.63750 0.63982 0.65094 0.66216 0.66336 0.66470 0.66948 0.68407 0.69324 0.69925 0.70705 0.71340 0.73242 0.75279 0.93139 0.94253 0.96420 0.96663 0.97253 0.97816 0.98719 0.98845 0.99736 1.00155 1.00413 1.01589 1.02408 1.02608 1.02977 1.03952 1.04435 1.05238 1.05347 1.05990 1.06196 1.06295 1.07547 1.07721 1.08001 1.08361 1.09157 1.09826 1.10022 1.10462 1.10741 1.10852 1.11712 1.12164 1.12930 1.13370 1.13459 1.13992 1.14864 1.15073 1.15667 1.17349 1.18397 1.20290 1.22701 1.24228 1.25638 1.26431 1.26873 1.27882 1.27963 1.29025 1.29604 1.30080 1.30446 1.31970 1.32137 1.33053 1.33407 1.33968 1.34247 1.35361 1.36012 1.37899 1.38439 1.38993 1.39842 1.40355 1.41139 1.41260 1.41817 1.44261 1.45364 1.45570 1.45980 1.46602 1.47007 1.48390 1.48822 1.49404 1.50765 1.51644 1.52297 1.53446 1.54409 1.54768 1.55211 1.56354 1.57666 1.58512 1.59849 1.60453 1.61641 1.62635 1.63248 1.64252 1.65243 1.65855 1.66136 1.67361 1.68532 1.69108 1.69662 1.70498 1.71775 1.72280 1.74062 1.74523 1.75895 1.77267 1.78304 1.79292 1.79399 1.80897 1.81809 1.82390 1.83699 1.84642 1.86330 1.89220 2.02765 2.04107 2.04463 2.04842 2.06005 2.06656 2.06926 2.19405 2.22529 2.24004 2.26743 2.28180 2.28546 2.29849 2.31453 2.31929 2.33136 2.33996 2.35140 2.35670 2.36792 2.38769 2.40421 2.40649 2.42508 2.43948 2.45764 2.47632 2.48880 2.49987 2.54691 2.55793 2.57252 2.57846 2.58678 2.59108 2.64367 2.67018 2.68072 2.69529 2.70259 2.71179 2.72008 2.72800 2.73869 2.75334 2.75876 2.76274 2.76883 2.77955 2.78483 2.79158 2.81168 2.82653 2.84404 2.85401 2.86614 2.87333 2.93025 2.95208 3.06690 3.07588 3.07641 3.08384 3.08585 3.09028 3.09206 3.10225 3.10785 3.11032 3.11733 3.12218 3.12674 3.12813 3.13509 3.13766 3.14157 3.14630 3.15631 3.16021 3.16303 3.17029 3.17912 3.18328 3.19388 3.19582 3.20120 3.20664 3.21058 3.21492 3.29207 3.30051 3.30883 3.31354 3.31790 3.31898 3.32539 3.33405 3.33788 3.34886 3.35433 3.36584 3.38607 3.39462 3.41466 3.68482 3.69529 3.70033 3.70808 3.71490 3.72744 3.72967 3.73858 3.74237 3.74886 3.75327 3.76100 3.77887 3.79481 3.83106 3.90940 3.91884 3.92116 3.92717 3.93226 3.93343 3.93803 3.94477 3.94860 3.95486 3.95760 3.96587 3.97193 3.98073 3.99727 5.01072 5.01551 5.01832 5.02442 5.03394 5.03616 5.04185 5.04539 5.04979 5.05689 5.06490 5.06968 5.12384 5.20973 5.22689 5.36040 5.38263 5.39349 5.41644 5.42239 5.43306 5.44599 5.45968 5.46039 5.47897 5.49034 5.50814 5.51338 5.52824 5.57211 5.66547 5.66699 5.67000 5.67446 5.68078 5.68464 5.69274 5.70245 5.71442 5.72845 5.74016 5.74948 5.75392 5.77506 5.79270 49.88842 49.89278 49.90933 49.91278 49.91592 49.92375 49.93042 49.93203 49.93957 49.94638 49.95030 49.95937 49.96827 49.97776 49.99989 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 -0.742679 0.355661 0.400232 -0.825147 0.443967 -0.759029 0.350622 0.414178 0.404871 -0.762493 0.404460 -0.767369 0.357550 -0.718327 0.365441 0.363421 -0.769122 0.385124 0.379877 -0.747277 0.309243 0.438076 -0.789464 0.382603 0.385963 -0.706451 0.395599 0.310653 -0.827209 0.392833 0.396894 -0.771937 0.361669 0.404585 -0.834356 0.425309 0.417613 -0.757836 0.412496 0.353679 -0.766485 0.344308 0.403054 0.433489 0.351713 -0.00000 0.8525 6.6996 -3.7684 7.7339 -120.4700 -107.3143 -92.9125 10.0224 2.4939 -4.9959 -13.5711 -0.4153 13.9864 10.0224 2.4939 -4.9959 -86.8463 167.5144 -4.9558 2.9875 -24.4869 -59.3299 74.3169 31.3603 -61.4718 13.9956 -3588.8027 -2445.7057 -1022.1648 297.8553 76.1754 32.0856 90.4894 31.1283 -132.5267 -1354.1922 -615.5411 -622.7210 56.6212 15.5195 -46.3923 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF41 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2281312 RMSD=8.503e-09 Dipole=1.7680789,2.469797,0.1795578 Quadrupole=-11.9058565,4.9144085,6.991448,7.1764481,0.761875,4.2778363 PG=C01 [X(H30O15)] 0 2.7102011061 1.6755099362 0.7992482689 0 -1.8820942307 0.2809629312 -3.6175470835 0 -2.3960177929 2.5492859751 -0.0441312729 0 -0.3228238234 -0.6077533541 -0.9592716879 0 0.5911540065 -0.827230226 -1.2565109237 0 2.3114436314 1.9026314291 -1.8885779705 0 2.9127538163 2.4108991308 -2.4466601847 0 -0.1930050197 0.0413675177 -0.2278361657 0 1.4158188518 2.3114398799 -2.0023746921 0 -1.7510161752 0.7609238918 -2.7909738377 0 -1.2113970017 0.1737566585 -2.204617346 0 -1.6164285907 3.0768724302 0.2626307677 0 -1.9672821098 3.8341892821 0.7464691616 0 -0.1683456608 2.9691894083 -2.1613632025 0 -0.5839986812 3.1368061767 -1.2923917352 0 -0.7099267145 2.2440585884 -2.5347304877 0 -0.4288507603 -1.058494376 2.8974721186 0 -0.2757713936 -0.2457970846 2.3722383052 0 0.409608523 -1.5577340466 2.8266952389 0 -4.0337876694 -0.8209732727 0.7270798039 0 -4.1771692141 -0.570812714 1.6483377213 0 -3.22547742 -1.380234283 0.7413144124 0 2.2974100015 -0.915590532 -1.7398098941 0 2.7562547239 -1.0469254973 -0.8809545615 0 2.3647441382 0.0478725811 -1.8959410732 0 0.6033299586 -3.9773640348 0.4111536308 0 -0.2542462458 -3.5099146016 0.4950136694 0 0.9826048241 -3.6392443186 -0.4107084411 0 -1.6624864868 -2.3049950532 0.7259608025 0 -1.2230104707 -1.7575759243 0.0351332849 0 -1.3049198442 -1.929832198 1.5631492218 0 3.5502425547 -0.9995112284 0.757891975 0 3.3089355978 -0.0643871105 0.9089051357 0 2.9944794866 -1.5196236837 1.3740125299 0 0.0363748784 1.0882212469 1.1851419878 0 -0.5190071035 1.8663506822 0.9640121788 0 0.9700823425 1.382310472 1.1239460868 0 -3.5609504357 1.4874887048 -0.7776950316 0 -3.7093746388 0.678738095 -0.2414043335 0 -3.0432009452 1.188528932 -1.5519463811 0 1.8899987666 -2.5560623877 2.3745187834 0 2.3069090377 -3.1357788063 3.0240142121 0 2.6562163811 1.8546758547 -0.1687818148 0 1.4814754299 -3.1496599748 1.7008342438 0 3.1549472369 2.4365425201 1.1921872953 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:2.7102,1.6755,.7992;-1.8821,.281,-3.6175;-2.396,2.5493,-.0441;-.3228,-.6078,-.9593;.5912,-.8272,-1.2565;2.3114,1.9026,-1.8886;2.9128,2.4109,-2.4467;-.193,.0414,-.2278;1.4158,2.3114,-2.0024;-1.751,.7609,-2.791;-1.2114,.1738,-2.2046;-1.6164,3.0769,.2626;-1.9673,3.8342,.7465;-.1683,2.9692,-2.1614;-.584,3.1368,-1.2924;-.7099,2.2441,-2.5347;-.4289,-1.0585,2.8975;-.2758,-.2458,2.3722;.4096,-1.5577,2.8267;-4.0338,-.821,.7271;-4.1772,-.5708,1.6483;-3.2255,-1.3802,.7413;2.2974,-.9156,-1.7398;2.7563,-1.0469,-.881;2.3647,.0479,-1.8959;.6033,-3.9774,.4112;-.2542,-3.5099,.495;.9826,-3.6392,-.4107;-1.6625,-2.305,.726;-1.223,-1.7576,.0351;-1.3049,-1.9298,1.5631;3.5502,-.9995,.7579;3.3089,-.0644,.9089;2.9945,-1.5196,1.374;.0364,1.0882,1.1851;-.519,1.8664,.964;.9701,1.3823,1.1239;-3.561,1.4875,-.7777;-3.7094,.6787,-.2414;-3.0432,1.1885,-1.5519;1.89,-2.5561,2.3745;2.3069,-3.1358,3.024;2.6562,1.8547,-.1688;1.4815,-3.1497,1.7008;3.1549,2.4365,1.1922; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF41/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/ CONF41 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 1452.9447636616 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) -0.0491662484 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.522424 0.000000 5.248642 4.263650 0.000000 4.183889 3.207424 3.886195 0.000000 3.870428 3.594376 4.668396 0.985838 0.000000 2.726720 4.817147 5.097091 3.755663 3.288016 0.000000 3.334329 5.375702 5.828752 4.668356 4.158337 0.965073 0.000000 3.486249 3.794808 3.343152 0.986513 1.558056 3.534774 4.492616 0.000000 3.151019 4.196171 4.292014 3.554241 3.329810 0.991069 1.564639 3.300080 0.000000 5.799019 0.964763 3.340570 2.695949 3.219095 4.315251 4.959004 3.084613 3.613147 0.000000 5.163081 1.567705 3.422596 1.717907 2.269377 3.936914 4.698086 2.227625 3.393060 0.989832 0.000000 4.579465 4.789934 0.990055 4.091812 4.735317 4.629765 5.319518 3.388360 3.861433 3.834871 3.831376 0.000000 5.151847 5.628260 1.568388 5.034347 5.682108 5.383482 6.003048 4.299166 4.617389 4.690974 4.762252 0.964742 0.000000 4.327223 3.504849 3.101856 3.776693 3.975978 2.713174 3.144242 3.508743 1.722640 2.788851 2.984003 2.825648 3.527022 0.000000 4.166785 3.904771 2.277443 3.768409 4.134714 3.203469 3.753206 3.296649 2.276966 3.041791 3.163139 1.867511 2.560619 0.977739 0.000000 4.809983 2.529864 3.023103 3.280968 3.572040 3.108499 3.627590 3.231225 2.192427 1.830086 2.155597 3.056232 3.856907 0.979044 1.535012 0.000000 4.661649 6.808196 5.053598 3.884441 4.283628 6.259693 7.194634 3.321577 6.226376 6.116929 5.306801 5.045195 5.561649 6.471624 5.931237 6.363543 0.000000 3.883523 6.223767 4.259903 3.351445 3.775903 5.428074 6.359757 2.617193 5.342114 5.463387 4.690312 4.157877 4.706445 5.558887 4.996651 5.519621 0.979684 0.000000 4.456134 7.082441 5.742891 3.971456 4.152008 6.150196 7.058616 3.500062 6.269201 6.450014 5.562358 5.670876 6.248983 6.760754 6.323989 6.667224 0.978398 1.548372 0.000000 7.191594 4.971904 3.825664 4.081727 5.032371 7.383878 8.292892 4.050569 6.852747 4.482203 4.189299 4.610048 5.093266 6.135966 5.625240 5.575112 4.214569 4.142470 4.969403 0.000000 7.294024 5.807102 3.971394 4.653705 5.589347 7.792932 8.713588 4.446162 7.274379 5.231370 4.918887 4.667246 5.010091 6.566285 5.941818 6.119096 3.980962 3.981278 4.837465 0.965326 0.000000 6.676317 4.854269 4.092195 3.451683 4.343247 6.953491 7.887570 3.486559 6.534364 4.385847 3.892290 4.762770 5.364074 6.057151 5.614003 5.495085 3.545935 3.556350 4.194540 0.983026 1.543882 0.000000 3.651166 4.735598 6.075274 2.751296 1.775583 2.822181 3.455983 3.066594 3.355573 4.506151 3.703303 5.938658 6.850518 4.620517 4.992456 4.433887 5.381199 4.896818 4.982882 6.795481 7.315640 6.072409 0.000000 3.199509 5.546756 6.338685 3.111227 2.208386 3.148499 3.799010 3.210775 3.785891 5.218427 4.357110 6.118321 6.984668 5.130489 5.369375 5.057664 4.941815 4.518656 4.417504 6.981512 7.395699 6.206768 0.982558 0.000000 3.167426 4.588452 5.687805 2.920653 2.078533 1.855539 2.487469 3.053637 2.456730 4.271886 3.591645 5.448303 6.331270 3.875704 4.312872 3.832086 5.657299 5.027516 5.357595 6.969673 7.466011 6.343909 0.978352 1.543393 0.000000 6.045205 6.367190 7.197259 3.753679 3.564351 6.540701 7.369562 4.146403 6.784859 6.184492 5.231376 7.396732 8.230483 7.447680 7.411021 7.007780 3.970765 4.306189 3.424468 5.618316 5.999032 4.638303 4.107433 3.859028 4.962640 0.000000 5.980730 5.825272 6.449168 3.246874 3.313508 6.446699 7.330714 3.624620 6.550896 5.592682 4.666217 6.730179 7.545435 7.003035 6.890751 6.518834 3.436823 3.765488 3.112628 4.644265 5.035653 3.663935 4.270352 4.125860 5.023308 0.980295 0.000000 5.717971 5.818792 7.060267 3.345893 2.962438 5.887470 6.668944 3.868127 6.175089 5.700862 4.750866 7.232882 8.117457 6.932595 7.010454 6.479922 4.426797 4.565500 3.891246 5.865271 6.346512 4.913068 3.303561 3.176017 4.208451 0.966246 1.538460 0.000000 5.913560 5.059789 4.969422 2.741411 3.345576 6.350752 7.296438 2.928228 6.183142 4.666533 3.864710 5.401971 6.146780 6.195653 5.903396 5.677444 2.791251 2.978843 3.043856 2.797390 3.190893 1.816138 4.867366 4.867257 5.350602 2.833698 1.867701 3.173129 0.000000 5.276372 4.234632 4.464447 1.766711 2.413520 5.439683 6.374953 2.089560 5.260394 3.822108 2.957476 4.855762 5.685752 5.317821 5.111324 4.783360 3.051621 2.940204 3.240093 3.042447 3.569018 2.156607 4.031467 4.144731 4.456532 2.899029 2.054431 2.933290 0.984911 0.000000 5.450067 5.662187 4.882248 3.012476 3.572298 6.299229 7.260116 2.886107 6.172825 5.137855 4.316236 5.182227 5.859150 6.258131 5.860432 5.879456 1.818556 2.133013 2.162085 3.061911 3.178680 2.160095 4.991493 4.821442 5.416923 3.026698 2.177496 3.471451 0.984625 1.539875 0.000000 2.804125 7.091852 6.971027 4.254735 3.583811 4.118356 4.722970 4.008365 4.810118 6.617924 5.729418 6.599748 7.335385 6.172563 6.197155 6.285790 4.518237 4.220495 3.801992 7.586194 7.790351 6.786428 2.795558 1.821670 3.089539 4.203823 4.565672 3.863493 5.373812 4.886818 5.008646 0.000000 1.843298 6.896001 6.347130 4.120074 3.557709 3.562312 4.188534 3.683334 4.207612 6.322448 5.494010 5.877448 6.562298 5.542618 5.499844 5.773976 4.348988 3.876129 3.783398 7.383838 7.539562 6.667690 2.960308 2.115286 2.961632 4.783246 4.973855 4.464616 5.456082 4.916188 5.019520 0.977492 0.000000 3.258841 7.206854 6.901059 4.156949 3.629743 4.777328 5.482083 3.893927 5.345017 6.713251 5.776117 6.604803 7.326404 6.530834 6.449617 6.570099 3.775283 3.648785 2.965349 7.092473 7.239340 6.253607 3.247561 2.316262 3.680517 3.561626 3.910002 3.424275 4.766981 4.431302 4.323064 0.979282 1.559782 0.000000 2.764628 5.234311 3.092306 2.757510 3.152523 3.909854 4.817989 1.773422 3.682308 4.371657 3.726077 2.745454 3.427450 3.844353 3.274101 3.966154 2.785121 1.812798 3.136093 4.518968 4.552021 4.114600 4.205102 4.028071 3.999588 5.155643 4.658711 5.078486 3.822420 3.317700 3.324245 4.109554 3.480584 3.948026 0.000000 3.239036 5.036084 2.237392 3.139857 3.663135 4.018711 4.868902 2.203938 3.569469 4.103625 3.658482 1.778098 2.453001 3.332745 2.590297 3.524247 3.507294 2.550183 4.007028 4.430748 4.448620 4.232598 4.793960 4.755883 4.449968 5.976144 5.403174 5.869946 4.331782 3.806741 3.922707 4.981410 4.287649 4.896684 0.981241 0.000000 1.794271 5.641776 3.749249 3.157809 3.269898 3.338456 4.192994 2.231191 3.291784 4.808024 4.159181 3.209898 3.844777 3.821971 3.366320 4.117154 3.325648 2.400233 3.443450 5.481850 5.530269 5.037934 3.904260 3.620943 3.584065 5.419289 5.082165 5.250841 4.548080 3.981715 4.042131 3.530481 2.758516 3.547103 0.980838 1.573932 0.000000 6.469115 3.512694 1.738562 3.861149 4.777778 5.990945 6.748850 3.706301 5.191047 2.803043 3.046703 2.718379 3.220227 3.952182 3.442006 3.433352 5.458840 4.870191 6.166875 2.795875 3.240674 3.262479 6.404752 6.807422 6.199744 6.972748 6.126020 6.860172 4.499787 4.081311 4.716705 7.688450 7.242118 7.526369 4.117389 3.525691 4.915034 0.000000 6.579321 3.859471 2.294073 3.693118 4.668290 6.360924 7.191392 3.573693 5.659889 3.215933 3.217002 3.222658 3.737332 4.633713 4.112742 4.087329 4.861312 4.413108 5.601880 1.814481 2.313295 2.332222 6.392853 6.722448 6.326958 6.380011 5.479510 6.378739 3.745425 3.492006 3.980258 7.517789 7.150673 7.237681 4.029063 3.611357 4.925090 0.981690 0.000000 6.234333 2.537430 2.131669 3.313359 4.166426 5.412530 6.145576 3.345574 4.620246 1.840591 2.193456 2.982316 3.666038 3.436122 3.148147 2.743023 5.628611 5.011505 6.215815 3.195829 3.824001 3.448306 5.743234 6.251494 5.537626 6.620982 5.834697 6.388813 4.393170 3.809390 4.738103 7.320954 6.926415 7.235255 4.121347 3.627815 4.827463 0.978216 1.556019 0.000000 4.589163 7.627729 7.091149 4.450466 4.226137 6.183167 6.997178 4.225849 6.563126 7.137346 6.167581 6.963121 7.639665 7.439047 7.209414 7.341764 2.809493 3.166685 1.841922 6.388727 6.424880 5.497092 4.448014 3.691341 5.024210 2.744161 3.006686 3.123161 3.924402 3.975064 3.355293 2.791549 3.220225 1.815240 4.258091 5.229778 4.233315 7.483288 6.975670 7.333182 0.000000 5.316082 8.563423 7.990682 5.401201 5.157141 7.036985 7.814151 5.188291 7.465308 8.091053 7.118293 7.849513 8.487425 8.383654 8.144571 8.303228 3.437369 3.930273 2.475663 7.130124 7.107377 6.236983 5.255792 4.451292 5.860456 3.230710 3.618748 3.715451 4.661261 4.826301 4.078448 3.353331 3.861501 2.409817 5.136044 6.103336 5.080403 8.382086 7.836400 8.262126 0.965261 0.000000 0.985950 5.913275 5.101283 3.945011 3.555314 1.754670 2.358798 3.377815 2.260372 5.243652 4.682793 4.464905 5.112034 3.631896 3.661332 4.132826 5.235085 4.411952 5.066031 7.260704 7.475298 6.774012 3.204879 2.989396 2.516460 6.209940 6.139238 5.748275 6.062559 5.304559 5.745667 3.131196 2.295703 3.725659 3.046987 3.371261 2.176539 6.257696 6.473705 5.902563 5.148794 5.934695 0.000000 5.060127 7.167144 7.110404 4.097920 3.864226 6.252869 7.083084 4.087335 6.598612 6.776283 5.792168 7.101771 7.847222 7.421509 7.262592 7.199615 3.074778 3.459931 2.225015 6.065402 6.218800 5.119272 4.182684 3.565416 4.892972 1.766213 2.143949 2.224225 3.398284 3.467954 3.044821 3.129229 3.672284 2.247891 4.507093 5.450248 4.597073 7.285075 6.736011 7.062093 0.986458 1.559596 5.469813 0.000000 0.965076 7.290532 5.688093 5.098177 4.818856 3.238468 3.646989 4.354551 3.639429 6.537717 5.976909 4.903073 5.328162 4.751241 4.543481 5.372543 5.288373 4.511906 5.114953 7.906051 7.938022 7.448550 4.535281 4.073257 3.983303 6.946867 6.889775 6.648574 6.775486 6.172189 6.252460 3.485877 2.521628 3.963592 3.397575 3.724933 2.426870 7.062890 7.229383 6.892376 5.284326 5.926679 1.561902 5.853622 0.000000 H30O15 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0387,2.6634,-1.6189;2.8117,.0589,2.9563;3.2462,-.347,-1.2657;.1902,-.2391,1.1325;-.4465,.4266,1.4837;.3966,3.4663,.556;.534,4.4011,.7527;.2409,-.0435,.1669;1.2989,3.0691,.4547;2.717,.1262,1.9986;1.7577,-.0128,1.7981;2.9477,.4183,-1.8182;3.4825,.4059,-2.621;2.8369,2.3145,.2739;2.8903,1.7841,-.5458;2.8756,1.6399,.9824;-1.4973,-1.9665,-1.9101;-.8785,-1.2072,-1.8929;-2.3491,-1.5957,-1.6032;1.8848,-3.7342,-.1215;1.7897,-4.0344,-1.034;.9823,-3.4503,.1451;-1.4564,1.8236,1.9097;-2.1736,1.7811,1.2395;-.8245,2.4699,1.5353;-3.1082,-1.9322,1.7191;-2.269,-2.3398,1.4181;-2.8313,-1.1627,2.2337;-.6463,-2.798,.6149;-.3253,-1.9138,.907;-.9632,-2.6244,-.301;-3.2968,1.8061,-.1944;-2.5944,2.0954,-.8096;-3.4943,.8776,-.4352;.2204,.2023,-1.5893;1.1734,.3043,-1.7995;-.1903,1.0849,-1.7089;3.622,-1.5443,-.0623;2.9984,-2.302,-.0911;3.3803,-1.0457,.7438;-3.8033,-.888,-.7216;-4.7001,-1.1371,-.9775;-.5191,3.0739,-.8884;-3.6546,-1.2811,.1708;-.9973,3.2788,-2.3611; 0.3125581 0.2611497 0.1926053 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= 5.10D-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= 945 945 945 945 945 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.23990377855 -1147.26807534666 -0.028171568106 -1147.26819001762 -0.000114670966 -1147.26821114507 -0.000021127448 -1147.26822202993 -0.000010884862 -1147.26822211754 -0.000000087602 -1147.26822213482 -0.000000017279 -1147.26822213539 -0.000000000577 -1147.26822214 8 1.143209085406e+03 -5.617508837884e+03 1.874121006081e+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. PT3723.400S Thu Jul 18 18:38:07 2024 -19.13015 -19.12933 -19.12879 -19.12781 -19.12770 -19.12651 -19.12301 -19.11773 -19.11753 -19.11696 -19.11628 -19.11305 -19.11249 -19.11150 -19.11128 -1.02951 -1.02488 -1.02239 -1.01709 -1.01593 -1.01382 -1.01080 -1.00946 -1.00585 -0.99969 -0.99808 -0.99574 -0.99129 -0.98979 -0.98497 -0.54690 -0.54271 -0.54026 -0.53957 -0.53562 -0.53194 -0.53088 -0.52843 -0.52602 -0.52456 -0.52176 -0.52082 -0.51980 -0.51806 -0.51698 -0.43920 -0.43677 -0.43572 -0.42348 -0.41997 -0.41042 -0.40657 -0.40544 -0.39618 -0.39389 -0.39240 -0.38741 -0.37802 -0.37441 -0.36319 -0.33141 -0.32934 -0.32853 -0.32802 -0.32690 -0.32601 -0.32403 -0.32331 -0.32026 -0.31789 -0.31743 -0.31600 -0.31526 -0.31208 -0.31151 -0.00279 0.02418 0.02772 0.03927 0.05296 0.05891 0.06660 0.07238 0.07934 0.09696 0.10113 0.10257 0.10486 0.11239 0.11497 0.11887 0.12627 0.12799 0.13358 0.13530 0.14655 0.14912 0.15250 0.15511 0.15795 0.16118 0.16525 0.17210 0.17775 0.18191 0.18616 0.19074 0.19235 0.19549 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0.89222 0.89359 0.89899 0.90297 0.90418 0.90683 0.91733 0.92274 0.92459 0.92790 0.93311 0.93440 0.94087 0.94736 0.94903 0.95395 0.96168 0.96482 0.97192 0.97440 0.97811 0.98500 0.98979 0.99534 0.99713 1.00036 1.00858 1.01124 1.01907 1.02047 1.02751 1.03110 1.03541 1.03783 1.03953 1.03975 1.04888 1.05659 1.05749 1.06338 1.06573 1.07002 1.07603 1.07992 1.08729 1.09143 1.09403 1.09750 1.09928 1.10874 1.11232 1.11908 1.12246 1.12544 1.13141 1.13894 1.14203 1.14689 1.15244 1.15495 1.15858 1.16766 1.17461 1.18017 1.18250 1.18899 1.19467 1.19951 1.21219 1.21757 1.22526 1.23102 1.23644 1.24505 1.25193 1.26078 1.26660 1.27556 1.27805 1.27953 1.28442 1.29073 1.30174 1.30874 1.31079 1.32063 1.32713 1.33253 1.33995 1.34733 1.35677 1.36452 1.36815 1.37313 1.38168 1.39256 1.39771 1.40847 1.41484 1.42140 1.42959 1.43357 1.44528 1.44762 1.45347 1.46087 1.46830 1.47295 1.47849 1.48227 1.49258 1.51219 1.52111 1.52512 1.53034 1.53097 1.54746 1.55367 1.55646 1.56003 1.56857 1.57239 1.57317 1.58011 1.58908 1.59592 1.60277 1.61262 1.61516 1.62711 1.63485 1.65274 1.66909 1.67168 1.68349 1.70304 1.71042 1.71908 1.73364 1.73600 1.75893 1.76401 1.78454 1.79211 1.80297 1.81421 1.83570 1.84626 1.86789 1.87589 1.89883 1.91780 1.93531 1.95596 1.98417 2.00441 2.01309 2.02080 2.04758 2.07044 2.09213 2.10100 2.11036 2.12683 2.15051 2.16600 2.17525 2.19789 2.20358 2.21596 2.22893 2.23336 2.24783 2.25570 2.25705 2.27304 2.27764 2.29186 2.29913 2.31006 2.33552 2.34847 2.35615 2.38123 2.40083 2.42728 2.69764 2.72080 2.73470 2.74284 2.74505 2.75492 2.76171 2.77288 2.78475 2.78660 2.79652 2.80819 2.81183 2.82172 2.83489 2.84199 2.84966 2.86218 2.86974 2.88812 2.89921 2.91928 2.93491 2.96936 2.98265 3.00352 3.03134 3.04453 3.07297 3.11049 3.12583 3.13512 3.14216 3.14571 3.15755 3.16910 3.17716 3.18759 3.19417 3.21146 3.21772 3.22699 3.23829 3.24475 3.25274 3.26003 3.27499 3.28251 3.28784 3.29512 3.30485 3.31262 3.32239 3.32696 3.33123 3.34058 3.34903 3.35389 3.36860 3.37061 3.38100 3.38326 3.39083 3.40753 3.42308 3.42600 3.42744 3.43432 3.44485 3.44762 3.45107 3.45928 3.46187 3.46468 3.47087 3.47370 3.47870 3.47924 3.48717 3.49324 3.49681 3.50518 3.51547 3.52262 3.52522 3.52987 3.53243 3.54252 3.55125 3.55311 3.56445 3.56787 3.56958 3.57502 3.58423 3.59972 3.60571 3.61481 3.62332 3.62871 3.64239 3.65956 3.67794 3.72728 3.78765 3.81223 3.81920 3.83077 3.83752 3.85489 3.87583 3.88013 3.89116 3.91583 3.94584 3.97000 3.98992 3.99554 4.01093 4.02317 4.03609 4.04089 4.04598 4.04808 4.05677 4.06689 4.08109 4.11088 4.11638 4.13185 4.14800 4.15423 4.16437 4.16841 4.17312 4.18232 4.18862 4.20424 4.21260 4.22082 4.23146 4.23447 4.23863 4.24081 4.25152 4.27017 4.28446 4.30376 4.30997 4.33153 4.33304 4.34601 4.35306 4.35851 4.36106 4.37490 4.38236 4.38892 4.39970 4.40263 4.41741 4.43842 4.44152 4.46214 4.47018 4.64151 4.64243 4.64975 4.65605 4.65683 4.66618 4.68119 4.72686 4.74337 4.75320 4.75869 4.76991 4.77512 4.79644 4.82934 4.84909 4.85024 4.85958 4.86423 4.86879 4.87917 4.88417 4.89662 4.89895 4.90387 4.92037 4.92138 4.93339 4.94636 4.98033 5.02695 5.03342 5.05344 5.05774 5.06094 5.06775 5.07623 5.09343 5.14907 5.15591 5.16023 5.17229 5.17862 5.18502 5.19023 5.19684 5.20426 5.21671 5.22682 5.23160 5.24304 5.25504 5.25708 5.26307 5.26876 5.27196 5.27763 5.27909 5.28327 5.28772 5.29204 5.29492 5.30210 5.30424 5.30726 5.31481 5.32398 5.33626 5.34280 5.35286 5.36062 5.36879 5.37057 5.37713 5.37925 5.39080 5.39747 5.40075 5.40632 5.41275 5.41817 5.42259 5.42757 5.42974 5.43594 5.44313 5.44805 5.45331 5.45930 5.46686 5.47054 5.47356 5.47827 5.48247 5.49130 5.50343 5.51832 5.52595 5.53982 5.54868 5.55594 5.55769 5.56386 5.57350 5.57955 5.58230 5.58649 5.59002 5.59340 5.59651 5.60170 5.60319 5.60886 5.61027 5.61426 5.61682 5.61865 5.63571 5.64183 5.65219 5.65886 5.66602 5.68834 5.69730 5.70229 5.70998 5.71409 5.72665 5.73668 5.74381 5.75275 5.76136 5.76570 5.77913 5.78903 5.80855 5.83243 5.84189 5.87832 5.88983 5.90027 5.90395 5.91416 5.92926 5.93169 5.96191 5.97120 5.98424 6.00284 6.01219 6.94645 6.95020 6.95536 6.95920 6.96886 6.97659 6.98044 6.98390 6.99264 6.99909 7.00556 7.01268 7.01483 7.02078 7.02469 7.03616 7.04194 7.04467 7.05262 7.05880 7.06690 7.07469 7.08931 7.10222 7.10527 7.13509 7.14675 7.15576 7.16202 7.20633 14.36300 14.36724 14.37070 14.37597 14.38074 14.38407 14.38474 14.38960 14.39127 14.39224 14.39268 14.39743 14.39979 14.40205 14.40437 14.41045 14.41332 14.41821 14.42001 14.42266 14.42425 14.43011 14.43632 14.44000 14.44039 14.44952 14.45583 14.46022 14.46362 14.46555 14.47017 14.47495 14.48035 14.48154 14.48865 14.49403 14.49610 14.49778 14.50490 14.51565 14.52028 14.52762 14.54055 14.56972 14.57447 14.66357 14.66453 14.67623 14.67643 14.68152 14.68335 14.68665 14.68904 14.69984 14.70446 14.71309 14.71733 14.72278 14.74232 14.81326 15.05555 15.05675 15.05820 15.06109 15.06643 15.06911 15.07362 15.07617 15.07634 15.07834 15.07991 15.08661 15.08864 15.08986 15.09542 50.01347 50.02179 50.02980 50.03922 50.04148 50.04533 50.05943 50.06355 50.06925 50.07343 50.08482 50.09862 50.11318 50.11906 50.15980 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 -0.759755 0.316268 0.469044 -0.952013 0.470556 -0.770567 0.306588 0.507798 0.472671 -0.780313 0.484134 -0.771816 0.319992 -0.781956 0.382674 0.383039 -0.864005 0.434303 0.417191 -0.785354 0.287345 0.496683 -0.861050 0.426312 0.407299 -0.727968 0.426373 0.288852 -0.917840 0.484785 0.421257 -0.872611 0.413899 0.449821 -0.871300 0.433375 0.434043 -0.855051 0.461259 0.388849 -0.783285 0.307084 0.463665 0.489739 0.309984 -0.00000 0.8492 6.4615 -3.5976 7.4441 -118.1080 -105.7298 -92.0370 9.9031 2.2033 -4.8557 -12.8164 -0.4382 13.2546 9.9031 2.2033 -4.8557 -85.0940 161.9929 -4.4418 3.0440 -24.9246 -57.0546 72.2994 30.4678 -59.6059 13.6397 -3536.9770 -2423.3576 -1015.2429 290.6371 70.6033 32.7488 87.5304 28.7836 -127.9435 -1330.5333 -609.6714 -616.4665 55.1369 14.6073 -43.9435 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF41 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2682221 RMSD=6.447e-09 Dipole=1.6978795,2.3811857,0.1567831 Quadrupole=-11.586272,5.009796,6.576476,6.8002412,0.714706,3.9854017 PG=C01 [X(H30O15)] 0 2.7102011061 1.6755099362 0.7992482689 0 -1.8820942307 0.2809629312 -3.6175470835 0 -2.3960177929 2.5492859751 -0.0441312729 0 -0.3228238234 -0.6077533541 -0.9592716879 0 0.5911540065 -0.827230226 -1.2565109237 0 2.3114436314 1.9026314291 -1.8885779705 0 2.9127538163 2.4108991308 -2.4466601847 0 -0.1930050197 0.0413675177 -0.2278361657 0 1.4158188518 2.3114398799 -2.0023746921 0 -1.7510161752 0.7609238918 -2.7909738377 0 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1.3740125299 0 0.0363748784 1.0882212469 1.1851419878 0 -0.5190071035 1.8663506822 0.9640121788 0 0.9700823425 1.382310472 1.1239460868 0 -3.5609504357 1.4874887048 -0.7776950316 0 -3.7093746388 0.678738095 -0.2414043335 0 -3.0432009452 1.188528932 -1.5519463811 0 1.8899987666 -2.5560623877 2.3745187834 0 2.3069090377 -3.1357788063 3.0240142121 0 2.6562163811 1.8546758547 -0.1687818148 0 1.4814754299 -3.1496599748 1.7008342438 0 3.1549472369 2.4365425201 1.1921872953