Gaussian 16 GINC-GRINYON LAMSABHI Optimization 15-agua/ CONF5 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:2.8976,3.4807,-1.2645;-1.1856,2.9048,.7042;.4544,2.1556,-.3368;3.3176,-.426,.4016;4.278,-.459,.4606;2.6123,.775,-1.8921;2.7707,1.7254,-1.7194;3.1226,.0193,-.4615;1.659,.66,-1.7431;-2.1562,2.809,.7638;-2.499,3.6978,.9009;.6417,2.8638,.2996;1.1068,2.3795,1.0251;-2.6064,1.1668,-1.5144;-2.5665,1.8248,-.7974;-3.0432,.3931,-1.1059;-1.9334,-3.109,-.5369;-1.289,-2.8466,-1.2183;-1.3876,-3.1778,.2661;-2.8577,.4129,2.0967;-2.7131,1.2984,1.7178;-3.2231,-.1102,1.3578;-3.5929,-1.043,-.1656;-4.4846,-1.3729,-.3128;-2.9876,-1.8146,-.3056;2.1275,-2.9266,-.097;2.5733,-2.0832,.1159;1.5892,-2.7243,-.8863;-.0904,.2821,-1.0683;-.9909,.6062,-1.318;-.1617,.041,-.114;.0006,-3.0381,1.5251;.1661,-3.5608,2.316;.8355,-3.0611,.991;-.2961,-.3453,1.5954;-.2185,-1.3209,1.668;-1.2164,-.1119,1.8571;.268,-2.2057,-2.0612;.148,-1.2695,-1.7767;.4268,-2.1742,-3.0098;1.8474,1.2533,2.1418;2.485,.7707,1.5837;2.1223,3.4175,-.6744;1.0628,.6674,2.1195;2.564,3.9306,-2.0458; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6372098/Gau-12463.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6372098/" chk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF5/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/ CONF5 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 2 2 3 4 4 4 4 6 6 6 9 10 10 10 12 12 13 14 14 14 16 17 17 17 18 19 20 20 20 22 23 23 26 26 26 28 29 29 29 31 32 32 32 35 35 35 38 38 41 41 7 43 45 10 12 12 5 8 27 42 7 8 9 29 11 15 21 13 43 41 15 16 30 23 18 19 25 38 32 21 22 37 23 24 25 27 28 34 38 30 31 39 35 33 34 36 36 37 44 39 40 42 44 1.8177 0.9763 0.9612 0.9771 1.872 0.9704 0.9627 0.9906 1.8391 1.8769 0.9789 1.6965 0.9717 1.9127 0.9624 1.8906 1.8714 0.9885 1.8568 1.7504 0.974 0.9778 1.7212 1.8024 0.9739 0.9734 1.6853 1.883 1.8792 0.9739 0.9763 1.7397 1.8241 0.9621 0.9906 0.9774 0.9766 1.6945 1.8425 0.989 0.9869 1.7222 1.7577 0.9623 0.9914 1.737 0.9813 0.9849 1.7739 0.9858 0.9623 0.9751 0.9795 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 7 7 43 5 5 5 8 8 27 7 7 8 2 2 2 11 11 15 2 2 2 3 3 13 15 15 16 18 18 19 17 17 21 21 22 16 16 16 22 22 24 27 27 28 9 9 9 30 30 31 19 19 19 33 33 34 31 31 31 36 36 37 18 18 18 28 28 39 13 13 42 35 1 1 1 4 4 4 4 4 4 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 17 17 17 18 19 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 41 41 41 44 43 45 45 8 27 42 27 42 42 8 9 9 11 15 21 15 21 21 3 13 43 13 43 43 16 30 30 19 25 25 38 32 22 37 37 22 24 25 24 25 25 28 34 34 30 31 39 31 39 39 33 34 36 34 36 36 36 37 44 37 44 44 28 39 40 39 40 40 42 44 44 41 91.9074 102.9651 104.2449 105.3738 112.4828 115.198 100.9548 100.0708 119.5297 103.5964 104.2745 96.4991 105.7759 102.4859 113.9433 121.4048 124.5356 86.3401 88.2455 108.1443 152.2794 102.3964 91.5725 98.9666 104.1982 95.5994 96.5447 103.0179 107.6404 106.9674 162.1862 164.078 104.377 94.6261 95.0054 88.0783 118.4275 111.1334 119.4083 113.1075 106.1128 104.4072 106.0425 96.6079 132.7532 117.0955 84.6252 104.9769 108.5084 100.8163 129.5824 105.0375 92.029 106.5788 119.4156 99.9868 106.5195 106.1268 95.9303 106.8475 119.0193 120.1364 102.2194 95.3584 126.0733 99.8232 121.2961 105.8759 103.2983 91.8048 102.4029 164.1146 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 10 1 4 6 12 10 14 10 20 17 4 26 14 29 26 32 20 29 4 1 10 1 4 6 12 10 14 10 20 17 4 26 14 29 26 32 20 29 4 1 2 7 8 9 13 15 16 21 22 25 27 28 30 31 34 36 37 39 42 43 2 7 8 9 13 15 16 21 22 25 27 28 30 31 34 36 37 39 42 43 12 6 6 29 41 14 23 20 23 23 26 38 29 35 32 35 35 38 41 12 12 6 6 29 41 14 23 20 23 23 26 38 29 35 32 35 35 38 41 12 17 2 2 13 6 1 4 4 1 1 10 1 2 2 2 4 2 4 1 4 17 2 2 13 6 1 4 4 1 1 10 1 2 2 2 4 2 4 1 4 -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 -2 171.3339 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.3559 174.7664 173.1305 172.8147 173.1746 170.6278 168.9232 169.5851 178.9996 176.5116 178.3551 174.6687 178.5592 172.5452 174.4715 173.8306 177.3656 184.5113 168.8433 172.6845 181.362 183.4002 191.4208 188.0407 166.9255 176.2055 185.7589 176.6572 180.3658 175.9835 194.3873 173.7974 180.2328 173.943 172.3751 185.5444 172.5233 165.6419 188.7841 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 43 43 45 45 7 7 7 45 45 45 5 5 27 27 42 42 5 5 8 8 42 42 5 5 8 8 27 27 7 7 7 8 8 8 11 11 11 15 15 15 21 21 21 2 2 11 11 21 21 2 2 11 11 15 15 2 2 3 3 43 43 15 15 15 30 30 30 15 15 15 16 16 16 19 25 18 25 18 18 18 19 19 19 17 17 17 17 17 17 21 21 21 37 37 37 21 21 21 22 22 22 27 27 27 28 28 28 27 27 27 34 34 34 9 9 9 30 30 30 39 39 39 9 9 9 30 30 30 31 31 31 19 19 19 33 33 33 34 34 34 31 36 37 13 42 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 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 26 26 26 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 35 35 35 41 41 6 6 6 6 12 12 12 12 12 12 6 6 6 6 6 6 26 26 26 26 26 26 41 41 41 41 41 41 29 29 29 29 29 29 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 20 20 20 20 20 20 41 41 41 41 41 41 23 23 23 23 23 23 29 29 29 29 29 29 18 18 19 19 23 23 23 23 23 23 38 38 38 32 32 32 23 23 23 23 23 23 35 35 35 35 35 35 32 32 32 32 32 32 38 38 38 38 38 38 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 35 35 35 35 35 35 35 35 35 44 44 44 44 44 8 9 8 9 2 3 13 2 3 13 7 9 7 9 7 9 28 34 28 34 28 34 13 44 13 44 13 44 30 31 39 30 31 39 3 13 43 3 13 43 3 13 43 16 30 16 30 16 30 22 37 22 37 22 37 42 44 42 44 42 44 22 24 25 22 24 25 9 31 39 9 31 39 38 38 32 32 16 22 24 16 22 24 28 39 40 33 34 36 16 24 25 16 24 25 31 36 44 31 36 44 19 33 36 19 33 36 18 39 40 18 39 40 36 37 44 36 37 44 36 37 44 18 28 40 18 28 40 18 28 40 31 37 44 31 37 44 31 37 44 41 41 41 35 35 -72.2481 26.808 -176.799 -77.7429 -106.3167 -26.1961 75.9297 -4.8891 75.2316 177.3573 -76.1974 177.9483 165.8468 59.9925 44.0254 -61.8289 -126.0848 133.5968 -14.6458 -114.9642 92.5522 -7.7663 116.5528 -151.019 2.4401 94.8683 -104.4561 -12.0279 60.7373 -88.3293 172.1802 164.2914 15.2248 -84.2658 -142.0582 116.741 -59.0337 -15.6098 -116.8106 67.4146 72.5808 -28.62 155.6052 122.1503 26.0596 -120.1921 143.7172 8.8145 -87.2761 -109.7765 -15.1551 117.2417 -148.1369 -8.6997 85.9218 139.7699 37.3082 49.8635 -52.5982 -42.756 -145.2178 -12.7012 109.5949 -125.7468 83.2258 -154.478 -29.8198 -93.6866 55.6695 161.3567 161.7097 -48.9342 56.753 -17.1669 95.6523 16.2213 -97.0903 -6.1142 -102.9407 124.097 103.8159 6.9894 -125.9729 33.5906 -67.6916 178.2127 -161.1019 -33.8401 67.0661 11.435 -110.061 122.4867 -83.0475 155.4565 28.0041 -52.4729 -164.6427 51.2044 52.1057 -60.0641 155.783 121.7101 -97.0361 28.4579 15.7296 156.9834 -77.5226 -124.0782 -27.554 88.0536 -18.065 78.4592 -165.9332 -91.1119 155.1581 31.5953 111.7372 -1.9928 -125.5556 -1.1632 -114.8932 121.544 170.8514 68.2537 -58.9887 -54.9931 -157.5908 75.1667 54.0227 -48.575 -175.8175 -53.7824 57.9403 -156.8839 166.5644 -81.7129 63.4629 51.4662 163.1889 -51.6353 -7.3332 105.2818 -119.8657 50.0724 -53.9656 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1476.5164222814 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= 7.04D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Berny optimization. local minimum Step number 21 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00100 0.00219 0.00283 0.00315 0.00342 0.00365 0.00407 0.00427 0.00446 0.00450 0.00499 0.00581 0.00621 0.00646 0.00754 0.00806 0.00887 0.00991 0.01118 0.01311 0.01342 0.01480 0.01637 0.01778 0.02014 0.02148 0.02499 0.02531 0.02774 0.02912 0.02980 0.03073 0.03216 0.03402 0.03555 0.03629 0.03642 0.03734 0.03769 0.03889 0.04002 0.04054 0.04209 0.04236 0.04407 0.04506 0.04544 0.04586 0.04741 0.04780 0.04816 0.04936 0.04985 0.05010 0.05103 0.05223 0.05263 0.05305 0.05384 0.05454 0.05509 0.05540 0.05624 0.05644 0.05700 0.05798 0.05894 0.05917 0.05945 0.06043 0.06161 0.06200 0.06255 0.06300 0.06325 0.06438 0.06582 0.06640 0.06881 0.06941 0.07030 0.07085 0.07123 0.07264 0.07289 0.07460 0.07545 0.07832 0.08072 0.08157 0.08406 0.08790 0.09133 0.09526 0.10271 0.11497 0.11726 0.12458 0.13139 0.36381 0.39721 0.40618 0.41258 0.42420 0.43637 0.44892 0.45237 0.45790 0.46545 0.46905 0.47650 0.47905 0.48748 0.49028 0.49275 0.49822 0.50536 0.50671 0.50886 0.51188 0.51511 0.53073 0.54033 0.54927 0.54966 0.54980 0.55018 0.55115 0.61350 -2.94295534e-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 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 3.49739 1.85601 1.82365 1.85685 3.44726 1.84795 1.82419 1.86889 3.48508 3.52243 1.85124 3.30567 1.84535 3.51033 1.82325 3.52659 3.47753 1.86202 3.43870 3.43041 1.84710 1.85092 3.34088 3.43927 1.84849 1.84711 3.27699 3.49383 3.50545 1.84775 1.84948 3.36851 3.45563 1.82323 1.87044 1.85150 1.84991 3.29593 3.47874 1.86537 1.86668 3.33622 3.34436 1.82292 1.86949 3.37720 1.85216 1.85977 3.36898 1.86247 1.82356 1.84888 1.85516 1.58404 1.93542 1.83344 1.84868 1.98156 2.06397 1.73934 1.78125 1.99543 1.82411 1.81969 1.68478 1.85801 1.81740 1.99513 2.15992 2.17845 1.40660 1.57969 1.93202 2.52793 1.78435 1.66189 1.77881 1.83024 1.65706 1.68597 1.80466 1.89721 1.93194 2.89938 2.89590 1.83344 1.69038 1.64626 1.42408 2.11567 1.95523 2.12248 1.96751 1.85514 1.82957 1.91502 1.71768 2.33623 2.07168 1.42769 1.83343 1.85019 1.73336 2.29098 1.80275 1.51729 1.86626 2.16843 1.72077 1.92531 1.82397 1.63156 1.87321 2.06919 2.10240 1.70245 1.69903 2.22338 1.73310 2.14676 1.85609 1.79506 1.58460 1.79568 2.91892 2.91755 2.98358 3.01572 3.03460 2.97476 2.99306 2.98541 2.99854 2.99681 3.10199 3.09096 3.12600 3.03024 3.05818 2.97825 2.97847 2.98993 3.06133 3.17960 2.93967 3.03178 3.21316 3.25420 3.27658 3.33273 2.96487 3.10481 3.19579 3.03792 3.13920 3.09018 3.32928 3.04178 3.15614 2.99772 3.00494 3.24108 2.91906 2.90989 3.25713 -1.30728 0.41433 3.13903 -1.42255 -2.03868 -0.41557 1.37667 -0.12795 1.49516 -2.99578 -1.34225 3.09552 2.87118 1.02576 0.84775 -0.99767 -2.22548 2.24661 -0.27319 -2.08428 1.59976 -0.21133 2.04893 -2.63439 0.00274 1.60260 -1.82531 -0.22544 1.06940 -1.68659 2.90804 2.90416 0.14817 -1.54039 -2.57363 1.93982 -0.95570 -0.28802 -2.05775 1.32992 1.14173 -0.62800 2.75967 2.11453 0.43964 -2.06100 2.54729 0.14189 -1.53300 -1.89480 -0.23982 2.04432 -2.58389 -0.13130 1.52368 2.54220 0.75194 0.94304 -0.84722 -0.73443 -2.52469 -0.18458 1.93812 -2.11650 1.47945 -2.68103 -0.45246 -1.68221 1.05596 2.86631 2.76490 -0.78011 1.03024 -0.41429 1.63915 0.27311 -1.75589 -0.17168 -1.72752 2.17660 1.79113 0.23530 -2.14377 0.63474 -1.11849 3.12074 -2.74428 -0.52337 1.18900 0.13973 -1.98274 2.06123 -1.54576 2.61496 0.37573 -0.87222 -2.89507 0.85148 0.96615 -1.05670 2.68985 2.09226 -1.71306 0.56761 0.21858 2.69644 -1.30607 -2.18614 -0.47485 1.56427 -0.24892 1.46237 -2.78170 -1.54335 2.72508 0.59163 1.90612 -0.10863 -2.24208 -0.01757 -2.03232 2.11742 2.92123 1.21637 -1.04116 -1.01912 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0.00001 0.00010 0.00024 0.00028 0.00032 -0.00011 -0.00014 0.00043 -0.00006 -0.00003 0.00002 -0.00081 -0.00006 -0.00003 -0.00010 0.00007 0.00006 -0.00007 0.00044 -0.00002 -0.00022 -0.00003 -0.00011 -0.00011 -0.00002 0.00037 -0.00007 -0.00002 0.00001 -0.00028 -0.00043 -0.00003 -0.00004 -0.00093 -0.00005 0.00034 -0.00000 -0.00001 0.00020 -0.00023 -0.00003 0.00001 -0.00004 -0.00003 0.00000 0.00020 0.00004 0.00001 -0.00064 -0.00039 -0.00003 -0.00004 -0.00037 0.00000 -0.00004 -0.00015 0.00004 -0.00003 -0.00004 -0.00001 -0.00014 -0.00020 -0.00007 0.00008 -0.00078 0.00065 0.00061 0.00012 -0.00046 -0.00008 0.00004 0.00036 0.00007 0.00015 -0.00027 0.00095 -0.00091 0.00028 0.00002 0.00092 -0.00056 0.00002 -0.00000 -0.00038 -0.00003 0.00022 -0.00044 -0.00008 0.00069 -0.00026 0.00056 -0.00048 -0.00003 0.00023 -0.00045 0.00001 -0.00006 -0.00009 -0.00032 0.00026 0.00017 -0.00003 0.00014 -0.00001 -0.00068 0.00072 0.00007 -0.00004 -0.00033 0.00040 -0.00031 0.00031 -0.00006 0.00008 0.00020 -0.00021 -0.00012 0.00022 -0.00012 0.00011 -0.00032 0.00023 -0.00027 0.00013 -0.00011 -0.00057 0.00053 0.00009 -0.00030 0.00008 0.00007 0.00018 -0.00010 0.00004 -0.00041 -0.00024 0.00016 0.00016 0.00047 -0.00004 0.00041 -0.00052 -0.00000 -0.00004 -0.00040 0.00010 0.00020 0.00007 -0.00023 0.00062 0.00033 0.00027 0.00002 0.00013 0.00033 0.00062 0.00034 -0.00027 0.00008 0.00020 0.00032 -0.00001 -0.00027 -0.00010 0.00034 -0.00004 -0.00018 -0.00004 0.00019 -0.00030 0.00001 0.00024 0.00004 0.00040 0.00018 0.00055 0.00029 0.00020 0.00020 0.00006 -0.00003 -0.00003 -0.00093 -0.00102 -0.00040 -0.00049 -0.00000 -0.00009 0.00002 0.00001 0.00014 0.00013 0.00042 0.00042 0.00079 0.00086 0.00014 0.00021 -0.00049 -0.00042 0.00074 0.00064 0.00023 0.00066 0.00056 0.00014 -0.00102 -0.00104 -0.00105 0.00032 0.00030 0.00029 0.00065 0.00064 0.00062 -0.00044 -0.00005 0.00053 0.00093 -0.00016 0.00023 -0.00003 -0.00045 0.00136 0.00094 0.00023 -0.00019 0.00001 -0.00005 -0.00003 -0.00010 -0.00001 -0.00007 -0.00032 -0.00070 -0.00062 -0.00013 -0.00051 -0.00042 0.00027 0.00020 0.00065 0.00031 0.00024 0.00069 -0.00180 -0.00183 -0.00089 -0.00152 0.00049 0.00059 0.00050 0.00053 0.00063 0.00053 0.00166 0.00226 0.00207 0.00112 0.00135 0.00112 0.00027 0.00044 0.00017 0.00007 0.00023 -0.00003 0.00012 0.00016 0.00006 0.00006 0.00010 -0.00000 -0.00021 -0.00039 -0.00016 -0.00020 -0.00039 -0.00015 -0.00008 -0.00003 -0.00015 0.00008 0.00012 0.00001 -0.00047 -0.00065 -0.00092 -0.00031 -0.00050 -0.00076 -0.00007 -0.00025 -0.00052 0.00045 0.00074 0.00024 -0.00025 0.00004 -0.00046 -0.00026 0.00003 -0.00047 -0.00024 -0.00003 0.00007 0.00013 0.00034 0.00044 0.00008 0.00029 0.00039 0.00227 0.00195 0.00202 -0.00190 -0.00161 3.49782 1.85595 1.82362 1.85687 3.44645 1.84788 1.82416 1.86879 3.48515 3.52249 1.85117 3.30611 1.84534 3.51012 1.82322 3.52648 3.47742 1.86200 3.43907 3.43034 1.84708 1.85093 3.34060 3.43884 1.84846 1.84707 3.27607 3.49379 3.50579 1.84774 1.84947 3.36871 3.45540 1.82320 1.87045 1.85146 1.84988 3.29593 3.47894 1.86541 1.86669 3.33558 3.34396 1.82290 1.86945 3.37683 1.85216 1.85973 3.36883 1.86251 1.82353 1.84884 1.85515 1.58390 1.93523 1.83336 1.84876 1.98078 2.06462 1.73995 1.78137 1.99496 1.82403 1.81973 1.68514 1.85808 1.81755 1.99485 2.16087 2.17753 1.40689 1.57971 1.93295 2.52737 1.78437 1.66189 1.77843 1.83021 1.65728 1.68553 1.80458 1.89790 1.93168 2.89994 2.89542 1.83341 1.69061 1.64581 1.42410 2.11560 1.95514 2.12216 1.96776 1.85531 1.82954 1.91516 1.71767 2.33555 2.07239 1.42776 1.83339 1.84986 1.73376 2.29068 1.80306 1.51723 1.86634 2.16862 1.72057 1.92519 1.82419 1.63144 1.87332 2.06887 2.10263 1.70218 1.69916 2.22327 1.73253 2.14728 1.85618 1.79476 1.58468 1.79575 2.91910 2.91746 2.98362 3.01530 3.03436 2.97492 2.99322 2.98588 2.99850 2.99722 3.10147 3.09096 3.12596 3.02984 3.05828 2.97845 2.97854 2.98970 3.06194 3.17993 2.93994 3.03180 3.21329 3.25453 3.27720 3.33307 2.96460 3.10489 3.19599 3.03825 3.13919 3.08991 3.32918 3.04211 3.15610 2.99755 3.00490 3.24127 2.91876 2.90990 3.25737 -1.30725 0.41473 3.13921 -1.42200 -2.03839 -0.41537 1.37688 -0.12790 1.49513 -2.99581 -1.34318 3.09450 2.87078 1.02527 0.84775 -0.99776 -2.22547 2.24663 -0.27305 -2.08415 1.60018 -0.21091 2.04972 -2.63353 0.00288 1.60281 -1.82579 -0.22586 1.07014 -1.68594 2.90827 2.90481 0.14873 -1.54024 -2.57466 1.93878 -0.95675 -0.28770 -2.05744 1.33021 1.14239 -0.62736 2.76029 2.11409 0.43960 -2.06047 2.54822 0.14173 -1.53277 -1.89483 -0.24027 2.04567 -2.58295 -0.13107 1.52349 2.54221 0.75188 0.94301 -0.84732 -0.73444 -2.52477 -0.18491 1.93742 -2.11712 1.47933 -2.68154 -0.45288 -1.68194 1.05616 2.86696 2.76522 -0.77987 1.03093 -0.41609 1.63732 0.27222 -1.75741 -0.17119 -1.72693 2.17710 1.79166 0.23593 -2.14323 0.63640 -1.11624 3.12280 -2.74316 -0.52202 1.19012 0.14000 -1.98230 2.06140 -1.54570 2.61519 0.37570 -0.87210 -2.89491 0.85154 0.96621 -1.05660 2.68985 2.09205 -1.71345 0.56745 0.21837 2.69606 -1.30623 -2.18622 -0.47488 1.56413 -0.24884 1.46249 -2.78168 -1.54382 2.72443 0.59072 1.90581 -0.10913 -2.24284 -0.01763 -2.03257 2.11690 2.92168 1.21711 -1.04092 -1.01937 -2.72394 1.30122 0.85410 -0.85047 -3.10850 -0.93023 1.02963 -2.69152 2.88693 -1.43640 1.12564 0.86823 2.82809 -0.89306 -0.09529 1.91863 -1.99934 0.84035 -0.96359 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000006 0.001611 0.000420 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.254714e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 1 2 2 3 4 4 4 4 6 6 6 9 10 10 10 12 12 13 14 14 14 16 17 17 17 18 19 20 20 20 22 23 23 26 26 26 28 29 29 29 31 32 32 32 35 35 35 38 38 41 41 7 43 45 10 12 12 5 8 27 42 7 8 9 29 11 15 21 13 43 41 15 16 30 23 18 19 25 38 32 21 22 37 23 24 25 27 28 34 38 30 31 39 35 33 34 36 36 37 44 39 40 42 44 1.8507 0.9822 0.965 0.9826 1.8242 0.9779 0.9653 0.989 1.8442 1.864 0.9796 1.7493 0.9765 1.8576 0.9648 1.8662 1.8402 0.9853 1.8197 1.8153 0.9774 0.9795 1.7679 1.82 0.9782 0.9774 1.7341 1.8489 1.855 0.9778 0.9787 1.7825 1.8286 0.9648 0.9898 0.9798 0.9789 1.7441 1.8409 0.9871 0.9878 1.7655 1.7698 0.9647 0.9893 1.7871 0.9801 0.9841 1.7828 0.9856 0.965 0.9784 0.9817 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 7 7 43 5 5 5 8 8 27 7 7 8 2 2 2 11 11 15 2 2 2 3 3 13 15 15 16 18 18 19 17 17 21 21 22 16 16 16 22 22 24 27 27 28 9 9 9 30 30 31 19 19 19 33 33 34 31 31 31 36 36 37 18 18 18 28 28 39 13 13 42 35 1 1 1 4 4 4 4 4 4 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 17 17 17 18 19 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 41 41 41 44 43 45 45 8 27 42 27 42 42 8 9 9 11 15 21 15 21 21 3 13 43 13 43 43 16 30 30 19 25 25 38 32 22 37 37 22 24 25 24 25 25 28 34 34 30 31 39 31 39 39 33 34 36 34 36 36 36 37 44 37 44 44 28 39 40 39 40 40 42 44 44 41 90.7586 110.8916 105.0481 105.9214 113.5348 118.2565 99.6569 102.0584 114.3295 104.5141 104.2603 96.531 106.4563 104.1296 114.3123 123.7542 124.8158 80.5923 90.5094 110.6968 144.8397 102.2356 95.2191 101.9184 104.8652 94.9425 96.599 103.3996 108.7024 110.6919 166.1221 165.9228 105.0484 96.8518 94.3235 81.594 121.2188 112.0264 121.6092 112.7297 106.2916 104.8267 109.7225 98.4158 133.8563 118.6983 81.8007 105.0478 106.0083 99.3144 131.2637 103.29 86.9343 106.9286 124.2417 98.593 110.3121 104.5055 93.4815 107.3272 118.5559 120.4587 97.5431 97.3472 127.3901 99.2995 123.0 106.3458 102.8495 90.7911 102.8849 167.2419 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 10 1 4 6 12 10 14 10 20 17 4 26 14 29 26 32 20 29 4 1 10 1 4 6 12 10 14 10 20 17 4 26 14 29 26 32 20 29 4 2 7 8 9 13 15 16 21 22 25 27 28 30 31 34 36 37 39 42 43 2 7 8 9 13 15 16 21 22 25 27 28 30 31 34 36 37 39 42 12 6 6 29 41 14 23 20 23 23 26 38 29 35 32 35 35 38 41 12 12 6 6 29 41 14 23 20 23 23 26 38 29 35 32 35 35 38 41 17 2 2 13 6 1 4 4 1 1 10 1 2 2 2 4 2 4 1 4 17 2 2 13 6 1 4 4 1 1 10 1 2 2 2 4 2 4 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 -2 167.1633 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 170.9465 172.7879 173.8699 170.4411 171.4897 171.0514 171.8037 171.7045 177.7311 177.0992 179.1066 173.6198 175.2208 170.6411 170.654 171.3104 175.4011 182.1777 168.4307 173.7084 184.1004 186.4517 187.7341 190.9514 169.8745 177.8927 183.1055 174.0601 179.8629 177.0542 190.7537 174.281 180.8335 171.7568 172.1703 185.7001 167.2499 166.7243 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 43 43 45 45 7 7 7 45 45 45 5 5 27 27 42 42 5 5 8 8 42 42 5 5 8 8 27 27 7 7 7 8 8 8 11 11 11 15 15 15 21 21 21 2 2 11 11 21 21 2 2 11 11 15 15 2 2 3 3 43 43 15 15 15 30 30 30 15 15 15 16 16 16 19 25 18 25 18 18 18 19 19 19 17 17 17 17 17 17 21 21 21 37 37 37 21 21 21 22 22 22 27 27 27 28 28 28 27 27 27 34 34 34 9 9 9 30 30 30 39 39 39 9 9 9 30 30 30 31 31 31 19 19 19 33 33 33 34 34 34 31 36 37 13 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 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 26 26 26 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 35 35 35 41 6 6 6 6 12 12 12 12 12 12 6 6 6 6 6 6 26 26 26 26 26 26 41 41 41 41 41 41 29 29 29 29 29 29 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 20 20 20 20 20 20 41 41 41 41 41 41 23 23 23 23 23 23 29 29 29 29 29 29 18 18 19 19 23 23 23 23 23 23 38 38 38 32 32 32 23 23 23 23 23 23 35 35 35 35 35 35 32 32 32 32 32 32 38 38 38 38 38 38 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 35 35 35 35 35 35 35 35 35 44 44 44 44 8 9 8 9 2 3 13 2 3 13 7 9 7 9 7 9 28 34 28 34 28 34 13 44 13 44 13 44 30 31 39 30 31 39 3 13 43 3 13 43 3 13 43 16 30 16 30 16 30 22 37 22 37 22 37 42 44 42 44 42 44 22 24 25 22 24 25 9 31 39 9 31 39 38 38 32 32 16 22 24 16 22 24 28 39 40 33 34 36 16 24 25 16 24 25 31 36 44 31 36 44 19 33 36 19 33 36 18 39 40 18 39 40 36 37 44 36 37 44 36 37 44 18 28 40 18 28 40 18 28 40 31 37 44 31 37 44 31 37 44 41 41 41 35 -74.9017 23.7392 179.8532 -81.5059 -116.8079 -23.8103 78.8775 -7.3312 85.6665 -171.6457 -76.9052 177.36 164.5067 58.7718 48.5725 -57.1623 -127.5107 128.7215 -15.6526 -119.4204 91.6597 -12.1081 117.3952 -150.9394 0.1569 91.8222 -104.5823 -12.917 61.272 -96.6343 166.6184 166.396 8.4897 -88.2576 -147.4583 111.1436 -54.7575 -16.502 -117.9001 76.1988 65.4165 -35.9816 158.1173 121.1538 25.1895 -118.0867 145.9491 8.1297 -87.8346 -108.5638 -13.7406 117.1307 -148.0461 -7.5229 87.3003 145.6571 43.0827 54.032 -48.5423 -42.0798 -144.6542 -10.5759 111.046 -121.2664 84.7665 -153.6116 -25.9241 -96.3836 60.502 164.2275 158.4172 -44.6972 59.0283 -23.7372 93.9165 15.6479 -100.6051 -9.8368 -98.9794 124.7102 102.6243 13.4817 -122.8288 36.3681 -64.0849 178.8051 -157.2356 -29.9868 68.1244 8.006 -113.6024 118.0995 -88.5657 149.826 21.5279 -49.9747 -165.8752 48.7863 55.3561 -60.5445 154.1171 119.8776 -98.1512 32.5214 12.5236 154.4949 -74.8325 -125.2567 -27.207 89.6262 -14.2623 83.7874 -159.3794 -88.4276 156.1357 33.8981 109.2126 -6.2241 -128.4617 -1.0065 -116.4432 121.3191 167.3742 69.6929 -59.6539 -58.3911 -156.0723 74.5808 48.951 -48.7302 -178.0771 -53.2845 58.9951 -154.2166 165.4012 -82.3192 64.4691 49.7411 162.0206 -51.1911 -5.5895 109.8178 -114.6696 48.2572 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0517510729 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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6.302042 3.355765 3.487561 4.872365 5.786527 5.439729 5.699714 5.013143 4.638135 3.369789 4.239698 3.817725 3.521492 3.840671 3.541171 3.487430 3.797489 4.020485 3.400782 1.782537 2.132925 2.097220 3.264946 4.129790 3.226258 4.740051 4.613496 4.636148 3.137686 3.227776 2.230043 3.266638 3.887881 3.723064 0.984149 1.582322 0.000000 6.271873 6.020476 4.568724 4.374575 5.117558 3.740941 4.617065 4.017420 3.146161 6.280748 7.205268 5.506800 5.550591 4.500582 5.119491 4.357331 2.808302 1.848857 3.053896 5.823947 5.926595 5.323112 4.484618 5.154867 3.751947 2.808768 3.198999 1.840871 2.734688 3.170927 2.982098 3.834980 4.720696 3.359217 4.136118 3.930030 4.671686 0.000000 5.446223 5.076026 3.608569 4.021305 4.847085 3.127576 3.905181 3.566775 2.373191 5.374996 6.286824 4.560307 4.673751 3.728335 4.273887 3.717532 3.059885 2.203563 3.272625 5.205737 5.185203 4.776735 4.148974 4.924623 3.576860 3.094929 3.215224 2.224082 1.765452 2.247754 2.158029 3.956445 4.896597 3.552627 3.578003 3.596918 4.086671 0.985578 0.000000 6.419296 6.559317 5.030348 4.894999 5.553012 3.830549 4.714290 4.403673 3.353722 6.828263 7.714908 5.986906 6.131687 4.829978 5.537977 4.787790 3.529467 2.552694 3.908503 6.607217 6.639327 6.063361 5.083824 5.681090 4.404742 3.472615 3.831197 2.501003 3.258308 3.604134 3.717629 4.767918 5.629203 4.248700 5.032866 4.882206 5.546492 0.964986 1.561374 0.000000 4.316187 3.819700 2.993769 2.824939 3.443814 4.178173 4.106693 3.166957 3.928434 4.573113 5.216740 2.780388 1.815296 5.781489 5.354845 5.943446 6.228801 6.020592 5.685135 4.786480 4.589926 5.319546 6.372681 7.315474 6.203783 4.627349 3.872176 4.888043 3.827662 4.495164 3.242647 4.712915 5.157609 4.531282 2.748822 3.348268 3.378199 5.635511 4.963684 6.362153 0.000000 4.076099 4.411429 3.131405 1.863989 2.471838 3.536794 3.571596 2.285332 3.440180 5.201352 5.898906 3.108147 2.245550 6.016612 5.726627 6.196885 6.137944 5.810143 5.594960 5.411047 5.248400 5.816327 6.636358 7.589522 6.346353 3.967957 3.115782 4.276094 3.708327 4.526595 3.237082 4.576284 5.043281 4.194951 3.044805 3.476145 3.851793 5.187890 4.591806 5.861147 0.978385 0.000000 0.982156 3.473705 2.142721 4.201438 4.665173 2.945392 2.106657 3.575487 2.960271 4.408974 4.770281 1.819683 2.241141 5.196651 4.846306 5.904907 7.559408 7.017429 7.458750 6.306062 5.625084 6.590468 7.221489 8.132724 7.253080 6.303252 5.528676 6.080547 3.731254 4.118249 4.079795 7.238052 7.980630 6.872678 5.056918 5.851617 5.463664 6.000414 5.107872 6.262871 3.671733 3.611325 0.000000 4.835648 3.572751 2.894241 3.061159 3.836512 4.313462 4.401162 3.392505 3.868196 4.177911 4.926157 2.901271 2.075635 5.187315 4.805558 5.221181 5.354194 5.232222 4.798584 3.952728 3.879270 4.440638 5.481117 6.412083 5.294372 4.226325 3.630437 4.427150 3.349229 3.957580 2.587193 3.902339 4.394923 3.850789 1.782789 2.410288 2.434274 5.083146 4.436397 5.886295 0.981707 1.532759 4.116960 0.000000 0.965034 4.647515 3.379107 5.181118 5.501862 3.313668 2.372832 4.394111 3.560255 5.491514 5.743788 3.234200 3.778884 5.895596 5.673738 6.718086 8.518620 7.869007 8.532399 7.599834 6.872620 7.783282 8.201774 9.066356 8.239430 7.223079 6.477668 6.901737 4.651470 4.944956 5.225451 8.463874 9.248768 8.017217 6.437638 7.188762 6.842167 6.634707 5.793340 6.680639 5.162745 4.975955 1.545342 5.610975 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:-4.4033,-1.311,-.8664;-.6304,-3.1546,.561;-1.5065,-1.4378,-.2141;-2.5272,2.1868,.8348;-3.285,2.7564,1.0168;-2.7756,.8882,-1.5532;-3.4112,.1604,-1.3918;-2.7124,1.7593,-.0376;-1.8994,.4643,-1.4743;.228,-3.6275,.4896;.0352,-4.5644,.6155;-2.0224,-1.9853,.4107;-2.0753,-1.4031,1.2039;1.3267,-2.3712,-1.7924;1.0065,-2.9275,-1.0552;2.1682,-1.9872,-1.4703;3.1777,1.585,-.7971;2.4085,1.7596,-1.3756;2.8874,1.9215,.0735;2.3399,-2.1387,1.5954;1.6491,-2.7362,1.2463;2.8498,-1.8536,.8102;3.5638,-1.1091,-.6997;4.474,-1.2838,-.9679;3.4482,-.1267,-.7332;-.1677,3.5641,.1264;-.9937,3.1164,.4046;.0857,3.1246,-.7108;-.2426,-.2483,-1.0295;.3047,-.9852,-1.3925;.1171,-.0834,-.1244;1.9257,2.5468,1.5313;2.1959,3.0724,2.2937;1.1606,3.0157,1.1148;.7045,.0794,1.5371;1.2107,.9125,1.6389;1.3391,-.6646,1.6482;.7306,2.0802,-2.0828;.3219,1.2189,-1.833;.5038,2.2301,-3.0087;-1.8953,-.0658,2.4182;-2.2467,.7117,1.9393;-3.6284,-1.679,-.3881;-.9312,-.0153,2.2399;-4.548,-1.9111,-1.6082; 0.3135902 0.2716456 0.2026099 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= 523 520 520 520 523 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= 6.87D-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= 520 520 520 520 520 MxSgAt= 45 MxSgA2= 45. 1 4.58104764e-01 -7.33850715e-01 -1.19827518e+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 0.003262265 -0.001242682 0.000843964 0.003342832 0.000741548 -0.000269176 -0.001122511 -0.003096953 -0.002325528 -0.001680030 -0.000380044 0.001608158 0.002669597 -0.000437264 0.000649187 0.001590276 -0.001180546 -0.001746861 0.000739398 0.001891572 -0.000073756 0.000292504 0.000106088 -0.000530510 -0.004739989 -0.000910765 0.001037416 -0.001731125 -0.002791165 -0.000456474 -0.001249503 0.002356123 0.000495088 -0.000289457 0.001686668 0.000776761 0.000151254 0.000518072 0.000043904 -0.000658360 0.001353167 -0.002857011 0.000140234 0.002072670 0.002465655 -0.001259104 -0.002305283 0.001212044 -0.002529824 -0.001222532 -0.000539458 0.002824177 0.000548995 -0.002344077 0.002505464 -0.000347474 0.003157128 -0.000647664 0.000155105 0.002985658 0.000409132 0.002971912 -0.001339623 -0.001179484 -0.001672482 -0.002572351 0.000348607 0.002631247 0.000786188 -0.002654370 -0.000900692 -0.000393500 0.000197096 -0.001059781 -0.000145744 0.000886422 -0.002165454 0.000362570 0.001786512 0.002480374 0.000427608 -0.001863206 0.000503339 -0.002160622 0.002208547 0.001835713 -0.000623060 0.001310163 -0.000564422 0.000167262 0.000210647 0.000157869 0.000604085 -0.001969642 -0.000260619 -0.000885053 0.000182123 -0.001458980 0.002090064 0.000642145 -0.000504962 0.000097452 0.001100093 0.001464108 0.000198213 -0.000340458 -0.001128643 0.000305471 0.000022288 -0.000478326 0.000095180 -0.000329789 -0.003114196 0.001407796 -0.000250085 0.002907377 0.000333372 0.000423324 -0.000265406 -0.002736523 0.000710304 0.002149350 0.002442494 0.002294847 -0.001787327 -0.001575438 -0.002903682 -0.000366840 0.002824785 -0.002285812 -0.001588466 -0.000195276 -0.000566156 0.002700008 -0.003647460 0.004739989 0.001666124 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1147.23132065887 -1147.23132166341 -0.000001004539 -1147.23132165517 0.000000008239 -1147.23132168148 -0.000000026314 -1147.23132168166 -0.000000000177 -1147.23132168173 -0.000000000070 -1147.23132168 6 1.143318396388e+03 -5.656879093533e+03 1.893323594166e+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) PT29570.400S Thu Jul 18 10:25:59 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 -0.728460 0.386252 0.330067 -0.769403 0.342127 -0.768216 0.424273 0.429179 0.348572 -0.748841 0.355166 -0.722927 0.400085 -0.757335 0.370450 0.395525 -0.686718 0.350887 0.350123 -0.741717 0.378041 0.387441 -0.787467 0.352886 0.417634 -0.730643 0.377747 0.368643 -0.841640 0.440367 0.416192 -0.778937 0.357623 0.396072 -0.890941 0.452538 0.421390 -0.761632 0.420306 0.341375 -0.731363 0.356340 0.392049 0.369217 0.317673 -0.00000 -19.13092 -19.12926 -19.12805 -19.12753 -19.12741 -19.12353 -19.12345 -19.12267 -19.11726 -19.11641 -19.11618 -19.11500 -19.11435 -19.11350 -19.11052 -1.03154 -1.02422 -1.02214 -1.01890 -1.01712 -1.01503 -1.01361 -1.00887 -1.00684 -1.00220 -0.99853 -0.99503 -0.99340 -0.99260 -0.98793 -0.54644 -0.54448 -0.54297 -0.53802 -0.53725 -0.53265 -0.53068 -0.52961 -0.52890 -0.52589 -0.52314 -0.52236 -0.52133 -0.51956 -0.51648 -0.44710 -0.43706 -0.43496 -0.43068 -0.42071 -0.41130 -0.40193 -0.40004 -0.39466 -0.39312 -0.39275 -0.38522 -0.37927 -0.37341 -0.36180 -0.33144 -0.32995 -0.32933 -0.32705 -0.32636 -0.32603 -0.32420 -0.32232 -0.32033 -0.31886 -0.31813 -0.31667 -0.31604 -0.31371 -0.31183 -0.00026 0.02868 0.03002 0.04377 0.05694 0.05833 0.07315 0.07970 0.08094 0.09615 0.10222 0.10653 0.10950 0.11107 0.11785 0.12227 0.12471 0.13172 0.14007 0.14207 0.14784 0.15139 0.15798 0.16397 0.16551 0.16843 0.17066 0.17611 0.18095 0.18721 0.18934 0.19162 0.19238 0.19838 0.20194 0.21017 0.21038 0.21636 0.21901 0.22415 0.22776 0.23018 0.23237 0.23581 0.24103 0.24460 0.24834 0.25516 0.25670 0.25882 0.26448 0.26544 0.27008 0.27061 0.27259 0.27454 0.27844 0.27909 0.28099 0.28553 0.28938 0.29100 0.29401 0.29519 0.29735 0.30135 0.30601 0.31099 0.31848 0.33028 0.34403 0.34778 0.36931 0.37826 0.38215 0.38587 0.39674 0.42631 0.42857 0.44272 0.44886 0.46183 0.47179 0.48290 0.49353 0.49878 0.50556 0.51337 0.52190 0.52656 0.53290 0.53840 0.54582 0.54958 0.55301 0.55745 0.55839 0.56826 0.57365 0.59217 0.59507 0.60016 0.60521 0.60888 0.61424 0.62410 0.63364 0.64019 0.65000 0.65639 0.66347 0.66601 0.67861 0.68808 0.69384 0.70712 0.71246 0.72805 0.74551 0.78001 0.93319 0.94602 0.95697 0.95991 0.96802 0.97229 0.98419 0.99709 0.99957 1.01165 1.01355 1.01990 1.02169 1.03021 1.03541 1.04183 1.04706 1.04772 1.05154 1.06227 1.06454 1.06934 1.07508 1.07995 1.08259 1.08554 1.08888 1.09141 1.09638 1.10506 1.11054 1.11177 1.11801 1.12297 1.13357 1.13623 1.14471 1.15467 1.15706 1.16477 1.17912 1.18466 1.19528 1.22907 1.24343 1.24938 1.25948 1.26524 1.27844 1.28971 1.29273 1.30184 1.30553 1.30846 1.31300 1.32168 1.32803 1.33186 1.33484 1.34184 1.35722 1.36286 1.37057 1.37782 1.38879 1.39410 1.40300 1.41036 1.41561 1.42446 1.43071 1.43830 1.44970 1.45618 1.47136 1.47298 1.47510 1.48703 1.49786 1.50467 1.50977 1.52780 1.54156 1.54295 1.54831 1.56072 1.56081 1.57585 1.58450 1.58972 1.59900 1.60847 1.61502 1.62408 1.63084 1.63946 1.65206 1.65906 1.67595 1.68642 1.69407 1.70494 1.71967 1.72317 1.73330 1.74424 1.74998 1.76681 1.77145 1.78135 1.78579 1.78912 1.79966 1.80597 1.81883 1.82717 1.84361 1.84980 1.87064 1.91334 2.02953 2.04230 2.04451 2.05718 2.06494 2.06877 2.15161 2.18329 2.19746 2.23426 2.25473 2.27487 2.28848 2.29766 2.31033 2.33504 2.34066 2.35066 2.36323 2.36887 2.38202 2.38715 2.41927 2.42968 2.43789 2.44022 2.46177 2.48030 2.50770 2.51962 2.54172 2.55013 2.56664 2.57779 2.58431 2.60284 2.66620 2.67488 2.69277 2.69694 2.70672 2.71990 2.72390 2.72602 2.74144 2.75116 2.75438 2.76013 2.77092 2.78690 2.79735 2.81457 2.82236 2.82840 2.84297 2.86284 2.86606 2.87426 2.94262 2.95369 3.06483 3.07481 3.08457 3.08645 3.08805 3.09074 3.09542 3.10008 3.10507 3.10944 3.11461 3.11783 3.12279 3.13014 3.13205 3.14283 3.14694 3.15186 3.16040 3.16385 3.17054 3.17525 3.17799 3.18411 3.18516 3.19230 3.19809 3.20454 3.21490 3.22203 3.30164 3.30828 3.31212 3.31535 3.31789 3.32122 3.32570 3.33889 3.34897 3.35688 3.36547 3.37684 3.39521 3.39714 3.39869 3.68715 3.69847 3.70212 3.71028 3.72570 3.73026 3.73789 3.74101 3.74648 3.75784 3.76575 3.76727 3.77245 3.78364 3.86256 3.91272 3.91567 3.91840 3.92177 3.92677 3.93311 3.93711 3.94553 3.95363 3.95980 3.96442 3.97070 3.98772 3.99237 4.02672 4.99990 5.01108 5.01628 5.02038 5.03138 5.03758 5.04302 5.04946 5.05483 5.06202 5.07257 5.08356 5.14306 5.20925 5.24496 5.36528 5.39808 5.41098 5.41668 5.42426 5.43609 5.45032 5.45971 5.46262 5.47060 5.49405 5.52089 5.53417 5.55488 5.59007 5.66062 5.66546 5.66849 5.67078 5.67691 5.68171 5.68707 5.70505 5.71744 5.73546 5.75837 5.76722 5.78682 5.80406 5.82318 49.87123 49.88948 49.90748 49.91213 49.91456 49.92089 49.92569 49.92912 49.94429 49.94693 49.95641 49.96162 49.96724 49.97250 50.01231 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 -0.740286 0.387533 0.343711 -0.748169 0.343642 -0.757944 0.409919 0.408184 0.346227 -0.759756 0.362426 -0.721969 0.387055 -0.769029 0.377719 0.394377 -0.706959 0.360031 0.360722 -0.755933 0.387620 0.385868 -0.776376 0.356862 0.405023 -0.727699 0.371705 0.367463 -0.802994 0.434098 0.409589 -0.768119 0.363129 0.381756 -0.876258 0.440554 0.419205 -0.748527 0.397189 0.348567 -0.754765 0.363870 0.395798 0.383742 0.321197 -0.00000 4.62502865e-01 -6.25443455e-01 -1.12729983e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1756 -1.5897 -2.8653 3.4813 -108.6588 -94.4046 -111.7850 1.1730 4.8430 9.7780 -3.7093 10.5448 -6.8355 1.1730 4.8430 9.7780 70.3672 -110.9044 -48.9416 -39.5731 -2.5722 -24.1061 11.1831 58.8152 32.9666 -1.3725 -3231.0765 -2405.1230 -1257.8666 -229.3598 -17.5261 64.5247 25.2882 84.7715 -0.7036 -877.3376 -764.7541 -593.1130 270.6124 43.0133 144.5123 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1147.2313217 4.954E-9 1.57E-5 -0.1137094,5.1052527,-4.9915433,-5.5747011,0.4757899,-7.5645208 C01 [X(H30O15)] -0.8748041 0.2447657 -1.025037 0.000001817 0.000016686 0.000011909 0.000003487 0.000004733 -0.000020387 -0.000005355 0.000017486 0.000005751 -0.000015516 0.000016348 0.000024857 -0.000002459 -0.000011447 -0.000001549 -0.000003697 0.000005595 0.000004579 0.000004788 -0.000025485 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0.000005347 0.000010598 -0.000013995 0.000020463 -0.000000171 0.000006748 -0.000025794 0.000004248 0.000010911 0.000000572 -0.000005001 0.000007523 0.000006811 -0.000003291 0.000015816 0.000012940 0.000004901 -0.000004282 -0.000007873 0.000007084 -0.000024480 0.000024939 -0.000007848 -0.000004714 0.000003971 0.000002015 0.000000378 -0.000004811 0.000005339 0.000005928 -0.000051197 0.000009415 -0.000001032 -0.000010527 0.000002214 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:2.8,3.5112,-1.308;-1.1359,2.9893,.6689;.4277,2.0284,-.3046;3.4014,-.4085,.4014;4.3637,-.4611,.4572;2.5756,.7666,-1.9198;2.721,1.7272,-1.7943;3.2034,.0338,-.4607;1.6304,.6372,-1.7112;-2.1132,2.9077,.7292;-2.4527,3.7973,.8851;.6351,2.7812,.2841;1.1041,2.34,1.03;-2.6314,1.2116,-1.4726;-2.5753,1.8657,-.7484;-3.0715,.4326,-1.0741;-1.8508,-3.0894,-.4924;-1.1971,-2.8206,-1.1687;-1.3109,-3.1933,.3158;-2.8897,.5207,1.9935;-2.6949,1.3938,1.5988;-3.2577,-.0131,1.2604;-3.6375,-1.0559,-.193;-4.5197,-1.4182,-.3387;-3.0064,-1.8113,-.2971;2.1188,-2.873,-.0958;2.5907,-2.0385,.1062;1.5571,-2.6623,-.8694;-.0687,.3238,-1.0291;-.9734,.6287,-1.28;-.1547,.0044,-.0983;.0194,-3.156,1.6081;.1866,-3.7291,2.3658;.8529,-3.1317,1.0758;-.3293,-.4251,1.6096;-.2752,-1.3971,1.7233;-1.2469,-.1537,1.8395;.2691,-2.1738,-2.0905;.1658,-1.2256,-1.8423;.4158,-2.1904,-3.0442;1.8518,1.1486,2.1775;2.5056,.6861,1.6154;2.0221,3.3986,-.7191;1.0608,.5706,2.1142;2.491,4.0775,-2.0257; Gaussian 16 GINC-GRINYON LAMSABHI Optimization 15-agua/ CONF5 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:2.8,3.5112,-1.308;-1.1359,2.9893,.6689;.4277,2.0284,-.3046;3.4014,-.4085,.4014;4.3637,-.4611,.4572;2.5756,.7666,-1.9198;2.721,1.7272,-1.7943;3.2034,.0338,-.4607;1.6304,.6372,-1.7112;-2.1132,2.9077,.7292;-2.4527,3.7973,.8851;.6351,2.7812,.2841;1.1041,2.34,1.03;-2.6314,1.2116,-1.4726;-2.5753,1.8657,-.7484;-3.0715,.4326,-1.0741;-1.8508,-3.0894,-.4924;-1.1971,-2.8206,-1.1687;-1.3109,-3.1933,.3158;-2.8897,.5207,1.9935;-2.6949,1.3938,1.5988;-3.2577,-.0131,1.2604;-3.6375,-1.0559,-.193;-4.5197,-1.4182,-.3387;-3.0064,-1.8113,-.2971;2.1188,-2.873,-.0958;2.5907,-2.0385,.1062;1.5571,-2.6623,-.8694;-.0687,.3238,-1.0291;-.9734,.6287,-1.28;-.1547,.0044,-.0983;.0194,-3.156,1.6081;.1866,-3.7291,2.3658;.8529,-3.1317,1.0758;-.3293,-.4251,1.6097;-.2752,-1.3971,1.7233;-1.2469,-.1537,1.8395;.2691,-2.1738,-2.0905;.1658,-1.2256,-1.8423;.4158,-2.1904,-3.0442;1.8518,1.1486,2.1775;2.5056,.6861,1.6154;2.0221,3.3986,-.7191;1.0608,.5706,2.1142;2.491,4.0775,-2.0257; Optimization 15-agua/ CONF5 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/CONF5/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 1 2 2 3 4 4 4 4 6 6 6 9 10 10 10 12 12 13 14 14 14 16 17 17 17 18 19 20 20 20 22 23 23 26 26 26 28 29 29 29 31 32 32 32 35 35 35 38 38 41 41 7 43 45 10 12 12 5 8 27 42 7 8 9 29 11 15 21 13 43 41 15 16 30 23 18 19 25 38 32 21 22 37 23 24 25 27 28 34 38 30 31 39 35 33 34 36 36 37 44 39 40 42 44 1.8507 0.9822 0.965 0.9826 1.8242 0.9779 0.9653 0.989 1.8442 1.864 0.9796 1.7493 0.9765 1.8576 0.9648 1.8662 1.8402 0.9853 1.8197 1.8153 0.9774 0.9795 1.7679 1.82 0.9782 0.9774 1.7341 1.8489 1.855 0.9778 0.9787 1.7825 1.8286 0.9648 0.9898 0.9798 0.9789 1.7441 1.8409 0.9871 0.9878 1.7655 1.7698 0.9647 0.9893 1.7871 0.9801 0.9841 1.7828 0.9856 0.965 0.9784 0.9817 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 7 7 43 5 5 5 8 8 27 7 7 8 2 2 2 11 11 15 2 2 2 3 3 13 15 15 16 18 18 19 17 17 21 21 22 16 16 16 22 22 24 27 27 28 9 9 9 30 30 31 19 19 19 33 33 34 31 31 31 36 36 37 18 18 18 28 28 39 13 13 42 35 1 1 1 4 4 4 4 4 4 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 17 17 17 18 19 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 41 41 41 44 43 45 45 8 27 42 27 42 42 8 9 9 11 15 21 15 21 21 3 13 43 13 43 43 16 30 30 19 25 25 38 32 22 37 37 22 24 25 24 25 25 28 34 34 30 31 39 31 39 39 33 34 36 34 36 36 36 37 44 37 44 44 28 39 40 39 40 40 42 44 44 41 90.7586 110.8916 105.0481 105.9214 113.5348 118.2565 99.6569 102.0584 114.3295 104.5141 104.2603 96.531 106.4563 104.1296 114.3123 123.7542 124.8158 80.5923 90.5094 110.6968 144.8397 102.2356 95.2191 101.9184 104.8652 94.9425 96.599 103.3996 108.7024 110.6919 166.1221 165.9228 105.0484 96.8518 94.3235 81.594 121.2188 112.0264 121.6092 112.7297 106.2916 104.8267 109.7225 98.4158 133.8563 118.6983 81.8007 105.0478 106.0083 99.3144 131.2637 103.29 86.9343 106.9286 124.2417 98.593 110.3121 104.5055 93.4815 107.3272 118.5559 120.4587 97.5431 97.3472 127.3901 99.2995 123.0 106.3458 102.8495 90.7911 102.8849 167.2419 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 10 1 4 6 12 10 14 10 20 17 4 26 14 29 26 32 20 29 4 1 10 1 4 6 12 10 14 10 20 17 4 26 14 29 26 32 20 29 4 1 2 7 8 9 13 15 16 21 22 25 27 28 30 31 34 36 37 39 42 43 2 7 8 9 13 15 16 21 22 25 27 28 30 31 34 36 37 39 42 43 12 6 6 29 41 14 23 20 23 23 26 38 29 35 32 35 35 38 41 12 12 6 6 29 41 14 23 20 23 23 26 38 29 35 32 35 35 38 41 12 17 2 2 13 6 1 4 4 1 1 10 1 2 2 2 4 2 4 1 4 17 2 2 13 6 1 4 4 1 1 10 1 2 2 2 4 2 4 1 4 -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 -2 167.1633 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.9465 172.7879 173.8699 170.4411 171.4897 171.0514 171.8037 171.7045 177.7311 177.0992 179.1066 173.6198 175.2208 170.6411 170.654 171.3104 175.4011 182.1777 168.4307 173.7084 184.1004 186.4517 187.7341 190.9514 169.8745 177.8927 183.1055 174.0601 179.8629 177.0542 190.7537 174.281 180.8335 171.7568 172.1703 185.7001 167.2499 166.7243 186.6196 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 43 43 45 45 7 7 7 45 45 45 5 5 27 27 42 42 5 5 8 8 42 42 5 5 8 8 27 27 7 7 7 8 8 8 11 11 11 15 15 15 21 21 21 2 2 11 11 21 21 2 2 11 11 15 15 2 2 3 3 43 43 15 15 15 30 30 30 15 15 15 16 16 16 19 25 18 25 18 18 18 19 19 19 17 17 17 17 17 17 21 21 21 37 37 37 21 21 21 22 22 22 27 27 27 28 28 28 27 27 27 34 34 34 9 9 9 30 30 30 39 39 39 9 9 9 30 30 30 31 31 31 19 19 19 33 33 33 34 34 34 31 36 37 13 42 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 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 26 26 26 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 35 35 35 41 41 6 6 6 6 12 12 12 12 12 12 6 6 6 6 6 6 26 26 26 26 26 26 41 41 41 41 41 41 29 29 29 29 29 29 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 20 20 20 20 20 20 41 41 41 41 41 41 23 23 23 23 23 23 29 29 29 29 29 29 18 18 19 19 23 23 23 23 23 23 38 38 38 32 32 32 23 23 23 23 23 23 35 35 35 35 35 35 32 32 32 32 32 32 38 38 38 38 38 38 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 35 35 35 35 35 35 35 35 35 44 44 44 44 44 8 9 8 9 2 3 13 2 3 13 7 9 7 9 7 9 28 34 28 34 28 34 13 44 13 44 13 44 30 31 39 30 31 39 3 13 43 3 13 43 3 13 43 16 30 16 30 16 30 22 37 22 37 22 37 42 44 42 44 42 44 22 24 25 22 24 25 9 31 39 9 31 39 38 38 32 32 16 22 24 16 22 24 28 39 40 33 34 36 16 24 25 16 24 25 31 36 44 31 36 44 19 33 36 19 33 36 18 39 40 18 39 40 36 37 44 36 37 44 36 37 44 18 28 40 18 28 40 18 28 40 31 37 44 31 37 44 31 37 44 41 41 41 35 35 -74.9017 23.7392 179.8532 -81.5059 -116.8079 -23.8103 78.8775 -7.3312 85.6665 -171.6457 -76.9052 177.36 164.5067 58.7718 48.5725 -57.1623 -127.5107 128.7215 -15.6526 -119.4204 91.6597 -12.1081 117.3952 -150.9394 0.1569 91.8222 -104.5823 -12.917 61.272 -96.6343 166.6184 166.396 8.4897 -88.2576 -147.4583 111.1436 -54.7575 -16.502 -117.9001 76.1988 65.4165 -35.9816 158.1173 121.1538 25.1895 -118.0867 145.9491 8.1297 -87.8346 -108.5638 -13.7406 117.1307 -148.0461 -7.5229 87.3003 145.6571 43.0827 54.032 -48.5423 -42.0798 -144.6542 -10.5759 111.046 -121.2664 84.7665 -153.6116 -25.9241 -96.3836 60.502 164.2275 158.4172 -44.6972 59.0283 -23.7372 93.9165 15.6479 -100.6051 -9.8368 -98.9794 124.7102 102.6243 13.4817 -122.8288 36.3681 -64.0849 178.8051 -157.2356 -29.9868 68.1244 8.006 -113.6024 118.0995 -88.5657 149.826 21.5279 -49.9747 -165.8752 48.7863 55.3561 -60.5445 154.1171 119.8776 -98.1512 32.5214 12.5236 154.4949 -74.8325 -125.2567 -27.207 89.6262 -14.2623 83.7874 -159.3794 -88.4276 156.1357 33.8981 109.2126 -6.2241 -128.4617 -1.0065 -116.4432 121.3191 167.3742 69.6929 -59.6539 -58.3911 -156.0723 74.5808 48.951 -48.7302 -178.0771 -53.2845 58.9951 -154.2166 165.4012 -82.3192 64.4691 49.7411 162.0206 -51.1911 -5.5895 109.8178 -114.6696 48.2572 -55.1174 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00022 0.00023 0.00024 0.00050 0.00059 0.00077 0.00101 0.00127 0.00133 0.00144 0.00145 0.00161 0.00166 0.00202 0.00219 0.00241 0.00257 0.00283 0.00303 0.00316 0.00360 0.00373 0.00380 0.00417 0.00428 0.00459 0.00470 0.00488 0.00495 0.00528 0.00541 0.00569 0.00594 0.00629 0.00667 0.00670 0.00687 0.00728 0.00757 0.00770 0.00792 0.00811 0.00842 0.00849 0.00881 0.00907 0.00923 0.00937 0.00962 0.00982 0.00989 0.01015 0.01037 0.01058 0.01073 0.01099 0.01118 0.01134 0.01158 0.01205 0.01212 0.01242 0.01269 0.01281 0.01312 0.01344 0.01363 0.01398 0.01412 0.01436 0.01492 0.01505 0.01534 0.01630 0.01699 0.01750 0.01756 0.01826 0.01869 0.01909 0.02037 0.02110 0.02781 0.03393 0.03824 0.03858 0.03913 0.04097 0.04236 0.04294 0.04350 0.04413 0.04462 0.04554 0.04622 0.04748 0.04843 0.05218 0.06284 0.29735 0.33586 0.34920 0.35584 0.36572 0.38550 0.39697 0.40234 0.40656 0.41590 0.41851 0.42648 0.43306 0.43798 0.44422 0.44753 0.44993 0.45582 0.45809 0.46056 0.46297 0.46394 0.47122 0.47375 0.52592 0.52692 0.52738 0.52814 0.52825 0.52913 Angle between quadratic step and forces= 69.78 degrees. 1 2 3 0.00143327 0.00000698 0.00000000 0.00001131 0.00000449 0.00000449 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 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 3.49739 1.85601 1.82365 1.85685 3.44726 1.84795 1.82419 1.86889 3.48508 3.52243 1.85124 3.30567 1.84535 3.51033 1.82325 3.52659 3.47753 1.86202 3.43870 3.43041 1.84710 1.85092 3.34088 3.43927 1.84849 1.84711 3.27699 3.49383 3.50545 1.84775 1.84948 3.36851 3.45563 1.82323 1.87044 1.85150 1.84991 3.29593 3.47874 1.86537 1.86668 3.33622 3.34436 1.82292 1.86949 3.37720 1.85216 1.85977 3.36898 1.86247 1.82356 1.84888 1.85516 1.58404 1.93542 1.83344 1.84868 1.98156 2.06397 1.73934 1.78125 1.99543 1.82411 1.81969 1.68478 1.85801 1.81740 1.99513 2.15992 2.17845 1.40660 1.57969 1.93202 2.52793 1.78435 1.66189 1.77881 1.83024 1.65706 1.68597 1.80466 1.89721 1.93194 2.89938 2.89590 1.83344 1.69038 1.64626 1.42408 2.11567 1.95523 2.12248 1.96751 1.85514 1.82957 1.91502 1.71768 2.33623 2.07168 1.42769 1.83343 1.85019 1.73336 2.29098 1.80275 1.51729 1.86626 2.16843 1.72077 1.92531 1.82397 1.63156 1.87321 2.06919 2.10240 1.70245 1.69903 2.22338 1.73310 2.14676 1.85609 1.79506 1.58460 1.79568 2.91892 2.91755 2.98358 3.01572 3.03460 2.97476 2.99306 2.98541 2.99854 2.99681 3.10199 3.09096 3.12600 3.03024 3.05818 2.97825 2.97847 2.98993 3.06133 3.17960 2.93967 3.03178 3.21316 3.25420 3.27658 3.33273 2.96487 3.10481 3.19579 3.03792 3.13920 3.09018 3.32928 3.04178 3.15614 2.99772 3.00494 3.24108 2.91906 2.90989 3.25713 -1.30728 0.41433 3.13903 -1.42255 -2.03868 -0.41557 1.37667 -0.12795 1.49516 -2.99578 -1.34225 3.09552 2.87118 1.02576 0.84775 -0.99767 -2.22548 2.24661 -0.27319 -2.08428 1.59976 -0.21133 2.04893 -2.63439 0.00274 1.60260 -1.82531 -0.22544 1.06940 -1.68659 2.90804 2.90416 0.14817 -1.54039 -2.57363 1.93982 -0.95570 -0.28802 -2.05775 1.32992 1.14173 -0.62800 2.75967 2.11453 0.43964 -2.06100 2.54729 0.14189 -1.53300 -1.89480 -0.23982 2.04432 -2.58389 -0.13130 1.52368 2.54220 0.75194 0.94304 -0.84722 -0.73443 -2.52469 -0.18458 1.93812 -2.11650 1.47945 -2.68103 -0.45246 -1.68221 1.05596 2.86631 2.76490 -0.78011 1.03024 -0.41429 1.63915 0.27311 -1.75589 -0.17168 -1.72752 2.17660 1.79113 0.23530 -2.14377 0.63474 -1.11849 3.12074 -2.74428 -0.52337 1.18900 0.13973 -1.98274 2.06123 -1.54576 2.61496 0.37573 -0.87222 -2.89507 0.85148 0.96615 -1.05670 2.68985 2.09226 -1.71306 0.56761 0.21858 2.69644 -1.30607 -2.18614 -0.47485 1.56427 -0.24892 1.46237 -2.78170 -1.54335 2.72508 0.59163 1.90612 -0.10863 -2.24208 -0.01757 -2.03232 2.11742 2.92123 1.21637 -1.04116 -1.01912 -2.72398 1.30168 0.85436 -0.85050 -3.10803 -0.92999 1.02966 -2.69159 2.88680 -1.43674 1.12520 0.86815 2.82779 -0.89345 -0.09756 1.91668 -2.00136 0.84225 -0.96198 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00002 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 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-0.00007 0.00000 0.00001 -0.00043 -0.00056 -0.00007 0.00004 -0.00000 0.00011 -0.00002 0.00089 -0.00005 0.00007 -0.00033 -0.00129 -0.00017 0.00011 0.00055 -0.00163 0.00008 -0.00003 -0.00159 -0.00142 0.00096 0.00007 0.00001 0.00081 -0.00038 -0.00003 0.00007 0.00004 0.00002 0.00015 -0.00063 -0.00003 0.00000 -0.00091 -0.00041 -0.00001 0.00001 -0.00170 0.00013 -0.00007 -0.00108 0.00008 -0.00002 -0.00002 0.00008 -0.00033 -0.00325 -0.00019 -0.00005 -0.00292 0.00279 0.00008 0.00080 -0.00058 -0.00070 -0.00004 -0.00002 0.00011 0.00199 -0.00146 0.00882 -0.00656 -0.00098 -0.00037 0.00249 -0.00211 -0.00002 -0.00027 -0.00016 0.00008 0.00101 -0.00093 -0.00027 0.00225 -0.00141 0.00108 -0.00203 -0.00003 0.00032 -0.00054 -0.00072 -0.00082 0.00033 -0.00084 0.00167 0.00034 -0.00008 -0.00020 -0.00015 -0.00192 0.00149 -0.00011 0.00008 0.00009 0.00145 -0.00043 0.00111 0.00055 0.00009 -0.00149 0.00072 -0.00091 -0.00080 0.00007 0.00033 -0.00045 0.00130 -0.00023 0.00034 -0.00173 -0.00031 0.00177 0.00018 -0.00031 0.00124 0.00008 0.00004 -0.00047 -0.00050 -0.00019 0.00031 0.00083 -0.00164 0.00053 0.00090 0.00062 -0.00071 0.00037 -0.00022 0.00035 0.00086 0.00011 -0.00079 -0.00044 0.00036 -0.00007 0.00103 -0.00060 -0.00088 -0.00024 0.00094 0.00045 -0.00113 0.00062 -0.00084 0.00056 0.00074 -0.00044 0.00032 -0.00019 0.00042 -0.00038 0.00041 0.00077 -0.00016 -0.00086 0.00016 0.00109 0.00092 0.00174 0.00157 0.00034 -0.00084 -0.00087 -0.00303 -0.00421 -0.00425 -0.00332 -0.00316 -0.00011 0.00004 0.00030 0.00046 0.00173 0.00192 0.00061 0.00080 0.00141 0.00160 0.00130 0.00246 -0.00086 0.00030 -0.00100 0.00016 0.00123 0.00205 0.00071 0.00042 0.00124 -0.00010 -0.01108 -0.01082 -0.01244 0.00131 0.00157 -0.00005 0.00074 0.00100 -0.00063 -0.00226 -0.00123 0.00573 0.00677 -0.00048 0.00055 -0.00031 -0.00063 0.01055 0.01023 0.00174 0.00142 0.00069 0.00043 0.00089 0.00063 0.00109 0.00083 -0.00112 -0.00269 -0.00273 -0.00021 -0.00178 -0.00182 0.00047 0.00008 0.00168 0.00033 -0.00005 0.00155 -0.01103 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0.10000e-05 F 525 A 510 A 510 780 525 75 75 1473.0431864061 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) -0.0515007557 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 4.435246 0.000000 2.972074 2.077433 0.000000 4.318311 5.674805 3.908935 0.000000 4.619526 6.495750 4.719069 0.965318 0.000000 2.820881 5.041469 2.968897 2.729586 3.217830 0.000000 1.850741 4.747173 2.751220 3.137681 3.543429 0.979634 0.000000 3.601786 5.370312 3.421596 0.988975 1.560025 1.749283 2.208760 0.000000 3.128980 4.341642 2.315325 2.948393 3.657724 0.976519 1.544203 2.098134 0.000000 5.352921 0.982604 2.880628 6.443255 7.305651 5.795329 5.579524 6.159664 5.012533 0.000000 5.699272 1.559973 3.583384 7.224447 8.048545 6.506549 6.183121 6.925745 5.779136 0.964821 0.000000 2.784663 1.824209 0.977892 4.223782 4.944133 3.561050 3.127543 3.833937 3.093363 2.787005 3.305748 0.000000 3.116747 2.359907 1.528261 3.636931 4.335812 3.652676 3.311568 3.456594 3.269709 3.280782 3.846415 0.985339 0.000000 5.900399 3.159579 3.374809 6.521535 7.446610 5.244994 5.386772 6.037825 4.306899 2.827209 3.503756 4.027359 4.635678 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5.248400 5.816327 6.636358 7.589522 6.346353 3.967957 3.115782 4.276094 3.708327 4.526595 3.237082 4.576284 5.043281 4.194951 3.044805 3.476145 3.851793 5.187890 4.591806 5.861147 0.978385 0.000000 0.982156 3.473705 2.142721 4.201438 4.665173 2.945392 2.106657 3.575487 2.960271 4.408974 4.770281 1.819683 2.241141 5.196651 4.846306 5.904907 7.559408 7.017429 7.458750 6.306062 5.625084 6.590468 7.221489 8.132724 7.253080 6.303252 5.528676 6.080547 3.731254 4.118249 4.079795 7.238052 7.980630 6.872678 5.056918 5.851617 5.463664 6.000414 5.107872 6.262871 3.671733 3.611325 0.000000 4.835648 3.572751 2.894241 3.061159 3.836512 4.313462 4.401162 3.392505 3.868196 4.177911 4.926157 2.901271 2.075635 5.187315 4.805558 5.221181 5.354194 5.232222 4.798584 3.952728 3.879270 4.440638 5.481117 6.412083 5.294372 4.226325 3.630437 4.427150 3.349229 3.957580 2.587193 3.902339 4.394923 3.850789 1.782789 2.410288 2.434274 5.083146 4.436397 5.886295 0.981707 1.532759 4.116960 0.000000 0.965034 4.647515 3.379107 5.181118 5.501862 3.313668 2.372832 4.394111 3.560255 5.491514 5.743788 3.234200 3.778884 5.895596 5.673738 6.718086 8.518620 7.869007 8.532399 7.599834 6.872620 7.783282 8.201774 9.066356 8.239430 7.223079 6.477668 6.901737 4.651470 4.944956 5.225451 8.463874 9.248768 8.017217 6.437638 7.188762 6.842167 6.634707 5.793340 6.680639 5.162745 4.975955 1.545342 5.610975 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:-4.4033,-1.311,-.8664;-.6304,-3.1546,.561;-1.5065,-1.4378,-.2141;-2.5272,2.1868,.8348;-3.285,2.7564,1.0168;-2.7756,.8882,-1.5532;-3.4112,.1604,-1.3918;-2.7124,1.7593,-.0376;-1.8994,.4643,-1.4743;.228,-3.6275,.4896;.0352,-4.5644,.6155;-2.0224,-1.9853,.4107;-2.0753,-1.4031,1.2039;1.3267,-2.3712,-1.7924;1.0065,-2.9275,-1.0552;2.1682,-1.9872,-1.4703;3.1777,1.585,-.7971;2.4085,1.7596,-1.3756;2.8874,1.9215,.0735;2.3399,-2.1387,1.5954;1.6491,-2.7362,1.2463;2.8498,-1.8536,.8102;3.5638,-1.1091,-.6997;4.474,-1.2838,-.9679;3.4482,-.1267,-.7332;-.1677,3.5641,.1264;-.9937,3.1164,.4046;.0857,3.1246,-.7108;-.2426,-.2483,-1.0295;.3047,-.9852,-1.3925;.1171,-.0834,-.1244;1.9257,2.5468,1.5313;2.1959,3.0724,2.2937;1.1606,3.0157,1.1148;.7045,.0794,1.5371;1.2107,.9125,1.6389;1.3391,-.6646,1.6482;.7306,2.0802,-2.0828;.3219,1.2189,-1.833;.5038,2.2301,-3.0087;-1.8953,-.0658,2.4182;-2.2467,.7117,1.9393;-3.6284,-1.679,-.3881;-.9312,-.0153,2.2399;-4.548,-1.9111,-1.6082; 0.3135902 0.2716456 0.2026099 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 6.87D-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= 520 520 520 520 520 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.23132168173 -1147.23132168 1 1.143318407331e+03 -5.656879123707e+03 1.893323613396e+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= 790000000 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= 6.63D+01 1.24D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 3.26D-14 1.00D-09 XBig12= 1.90D+00 1.37D-01. 135 vectors produced by pass 2 Test12= 3.26D-14 1.00D-09 XBig12= 1.98D-02 1.25D-02. 135 vectors produced by pass 3 Test12= 3.26D-14 1.00D-09 XBig12= 6.69D-05 5.20D-04. 135 vectors produced by pass 4 Test12= 3.26D-14 1.00D-09 XBig12= 1.10D-07 2.07D-05. 81 vectors produced by pass 5 Test12= 3.26D-14 1.00D-09 XBig12= 1.21D-10 5.81D-07. 7 vectors produced by pass 6 Test12= 3.26D-14 1.00D-09 XBig12= 9.12D-14 2.70D-08. 3 vectors produced by pass 7 Test12= 3.26D-14 1.00D-09 XBig12= 4.29D-16 1.42D-09. 3 vectors produced by pass 8 Test12= 3.26D-14 1.00D-09 XBig12= 7.63D-16 2.92D-09. 1 vectors produced by pass 9 Test12= 3.26D-14 1.00D-09 XBig12= 2.78D-16 1.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 770 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.392 -0.254 172.195 0.080 0.673 164.756 159.828 -0.254 158.856 0.195 1.055 153.290 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT20236.700S Thu Jul 18 10:47:29 2024 -19.13092 -19.12926 -19.12805 -19.12753 -19.12741 -19.12353 -19.12345 -19.12267 -19.11726 -19.11641 -19.11618 -19.11500 -19.11435 -19.11350 -19.11052 -1.03154 -1.02422 -1.02214 -1.01890 -1.01712 -1.01503 -1.01361 -1.00887 -1.00684 -1.00220 -0.99853 -0.99503 -0.99340 -0.99260 -0.98793 -0.54644 -0.54448 -0.54297 -0.53802 -0.53725 -0.53265 -0.53068 -0.52961 -0.52890 -0.52589 -0.52314 -0.52236 -0.52133 -0.51956 -0.51648 -0.44710 -0.43706 -0.43496 -0.43068 -0.42071 -0.41130 -0.40193 -0.40004 -0.39466 -0.39312 -0.39275 -0.38522 -0.37927 -0.37341 -0.36180 -0.33144 -0.32995 -0.32933 -0.32705 -0.32636 -0.32603 -0.32420 -0.32232 -0.32033 -0.31886 -0.31813 -0.31667 -0.31604 -0.31371 -0.31183 -0.00026 0.02868 0.03002 0.04377 0.05694 0.05833 0.07315 0.07970 0.08094 0.09615 0.10222 0.10653 0.10950 0.11107 0.11785 0.12227 0.12471 0.13172 0.14007 0.14207 0.14784 0.15139 0.15798 0.16397 0.16551 0.16843 0.17066 0.17611 0.18095 0.18721 0.18934 0.19162 0.19238 0.19838 0.20194 0.21017 0.21038 0.21636 0.21901 0.22415 0.22776 0.23018 0.23237 0.23581 0.24103 0.24460 0.24834 0.25516 0.25670 0.25882 0.26448 0.26544 0.27008 0.27061 0.27259 0.27454 0.27844 0.27909 0.28098 0.28553 0.28938 0.29100 0.29401 0.29519 0.29735 0.30135 0.30601 0.31099 0.31848 0.33028 0.34403 0.34778 0.36931 0.37826 0.38215 0.38587 0.39674 0.42631 0.42857 0.44272 0.44886 0.46183 0.47179 0.48290 0.49353 0.49878 0.50556 0.51337 0.52190 0.52656 0.53290 0.53840 0.54582 0.54958 0.55301 0.55745 0.55839 0.56826 0.57365 0.59217 0.59507 0.60016 0.60521 0.60888 0.61424 0.62410 0.63364 0.64019 0.65000 0.65639 0.66347 0.66601 0.67861 0.68808 0.69384 0.70712 0.71246 0.72805 0.74551 0.78001 0.93319 0.94602 0.95697 0.95991 0.96802 0.97229 0.98419 0.99709 0.99957 1.01165 1.01355 1.01990 1.02169 1.03021 1.03541 1.04183 1.04706 1.04772 1.05154 1.06227 1.06454 1.06934 1.07508 1.07995 1.08259 1.08554 1.08888 1.09141 1.09638 1.10506 1.11054 1.11177 1.11801 1.12297 1.13357 1.13623 1.14471 1.15467 1.15706 1.16477 1.17912 1.18466 1.19528 1.22907 1.24343 1.24938 1.25948 1.26524 1.27844 1.28971 1.29273 1.30184 1.30553 1.30846 1.31300 1.32168 1.32803 1.33186 1.33484 1.34184 1.35722 1.36286 1.37057 1.37782 1.38879 1.39410 1.40300 1.41036 1.41561 1.42446 1.43071 1.43830 1.44970 1.45618 1.47136 1.47298 1.47510 1.48703 1.49786 1.50467 1.50977 1.52780 1.54156 1.54295 1.54831 1.56072 1.56081 1.57585 1.58450 1.58972 1.59900 1.60847 1.61502 1.62408 1.63084 1.63946 1.65206 1.65906 1.67595 1.68642 1.69407 1.70494 1.71967 1.72317 1.73330 1.74424 1.74998 1.76681 1.77145 1.78135 1.78579 1.78912 1.79966 1.80597 1.81883 1.82717 1.84361 1.84980 1.87064 1.91334 2.02953 2.04230 2.04451 2.05718 2.06494 2.06877 2.15161 2.18329 2.19746 2.23426 2.25473 2.27487 2.28848 2.29766 2.31033 2.33504 2.34066 2.35066 2.36323 2.36887 2.38202 2.38715 2.41927 2.42968 2.43789 2.44022 2.46177 2.48030 2.50770 2.51962 2.54172 2.55013 2.56664 2.57779 2.58431 2.60284 2.66620 2.67488 2.69277 2.69694 2.70672 2.71990 2.72390 2.72602 2.74144 2.75116 2.75438 2.76013 2.77092 2.78690 2.79735 2.81457 2.82236 2.82840 2.84297 2.86284 2.86606 2.87426 2.94262 2.95369 3.06483 3.07481 3.08457 3.08645 3.08805 3.09074 3.09542 3.10008 3.10507 3.10944 3.11461 3.11783 3.12279 3.13014 3.13205 3.14283 3.14694 3.15186 3.16040 3.16385 3.17054 3.17525 3.17799 3.18411 3.18516 3.19230 3.19809 3.20454 3.21490 3.22203 3.30164 3.30828 3.31212 3.31535 3.31789 3.32122 3.32570 3.33889 3.34897 3.35688 3.36547 3.37684 3.39521 3.39714 3.39869 3.68715 3.69847 3.70212 3.71028 3.72570 3.73026 3.73789 3.74101 3.74648 3.75784 3.76575 3.76727 3.77245 3.78364 3.86256 3.91272 3.91567 3.91840 3.92177 3.92677 3.93311 3.93711 3.94553 3.95363 3.95980 3.96442 3.97070 3.98772 3.99237 4.02672 4.99990 5.01108 5.01628 5.02038 5.03138 5.03758 5.04302 5.04946 5.05483 5.06202 5.07257 5.08356 5.14306 5.20925 5.24496 5.36528 5.39808 5.41098 5.41668 5.42426 5.43609 5.45032 5.45971 5.46262 5.47060 5.49405 5.52089 5.53417 5.55488 5.59007 5.66062 5.66546 5.66849 5.67078 5.67691 5.68171 5.68707 5.70505 5.71744 5.73546 5.75837 5.76722 5.78682 5.80406 5.82318 49.87123 49.88948 49.90748 49.91213 49.91456 49.92089 49.92569 49.92912 49.94429 49.94693 49.95641 49.96162 49.96724 49.97250 50.01231 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 -0.740286 0.387533 0.343711 -0.748169 0.343642 -0.757944 0.409919 0.408184 0.346227 -0.759756 0.362426 -0.721969 0.387055 -0.769030 0.377720 0.394378 -0.706959 0.360031 0.360722 -0.755933 0.387620 0.385868 -0.776376 0.356862 0.405023 -0.727699 0.371706 0.367463 -0.802994 0.434099 0.409589 -0.768119 0.363129 0.381756 -0.876258 0.440555 0.419205 -0.748528 0.397189 0.348568 -0.754765 0.363869 0.395798 0.383742 0.321197 -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 -0.023291 0.003657 -0.001798 -0.009797 0.008797 0.003068 0.013794 0.017556 -0.014491 0.011470 0.040694 -0.023234 -0.016499 -0.002771 -0.007153 0.00000 4.62503271e-01 -6.25443703e-01 -1.12729950e+00 1.72392092e+02 -2.53647599e-01 1.72194931e+02 8.01528036e-02 6.72822386e-01 1.64756017e+02 -6.7540 -0.0008 -0.0007 -0.0003 4.3132 10.8870 30.8571 43.6089 48.4871 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 30.6745 43.5966 48.4224 51.8100 53.9082 56.4834 58.9148 61.4722 66.2944 68.6032 78.1457 79.5616 86.0332 93.8251 103.6438 130.6385 142.9680 153.5471 157.6146 165.0840 168.7984 170.8833 177.2506 186.7546 191.7907 192.5610 196.4165 206.9782 211.5106 214.3679 216.9076 219.8521 226.7239 230.5670 239.3590 241.8891 246.6187 247.7446 254.0957 259.3529 273.2414 275.9847 285.8163 288.5194 298.4749 391.0722 418.0550 433.8392 444.6327 448.4843 481.2118 494.2489 510.8514 518.4221 522.9718 534.7033 559.7417 563.6585 582.1786 588.2606 595.0067 612.5474 621.8723 635.3945 649.9509 656.9485 664.6591 683.3324 690.0128 706.8429 710.2475 722.3541 743.1066 752.3201 765.8108 784.6827 816.8382 818.2634 836.7381 843.8876 848.7018 857.2935 903.0150 917.1983 1596.9764 1597.5940 1602.4869 1610.5922 1614.4293 1617.4373 1623.0518 1625.9985 1649.6328 1650.7211 1654.2866 1655.3060 1658.3660 1659.7255 1675.6926 3280.7153 3288.4914 3305.0922 3307.1232 3337.5675 3370.1691 3390.4163 3399.1300 3423.3816 3457.9697 3474.1209 3499.8587 3501.1676 3504.8740 3510.7232 3524.3100 3534.8261 3545.2539 3549.8709 3550.3583 3564.9690 3573.8289 3581.1863 3610.9973 3826.6298 3830.3828 3832.3693 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oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF5/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/ CONF5 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 1473.0431864061 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) -0.0515007557 PCM SMD-Coulomb. 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0.3135902 0.2716456 0.2026099 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 6.87D-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= 520 520 520 520 520 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.23132168172 -1147.23132168 1 1.143318391604e+03 -5.656879119231e+03 1.893323624648e+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. PT244.500S Thu Jul 18 10:47:46 2024 -19.13092 -19.12926 -19.12805 -19.12753 -19.12741 -19.12353 -19.12345 -19.12267 -19.11726 -19.11641 -19.11618 -19.11500 -19.11435 -19.11350 -19.11052 -1.03154 -1.02422 -1.02214 -1.01890 -1.01712 -1.01503 -1.01361 -1.00887 -1.00684 -1.00220 -0.99853 -0.99503 -0.99340 -0.99260 -0.98793 -0.54644 -0.54448 -0.54297 -0.53802 -0.53725 -0.53265 -0.53068 -0.52961 -0.52890 -0.52589 -0.52314 -0.52236 -0.52133 -0.51956 -0.51648 -0.44710 -0.43706 -0.43496 -0.43068 -0.42071 -0.41130 -0.40193 -0.40004 -0.39466 -0.39312 -0.39275 -0.38522 -0.37927 -0.37341 -0.36180 -0.33144 -0.32995 -0.32933 -0.32705 -0.32636 -0.32603 -0.32420 -0.32232 -0.32033 -0.31886 -0.31813 -0.31667 -0.31604 -0.31371 -0.31183 -0.00026 0.02868 0.03002 0.04377 0.05694 0.05833 0.07315 0.07970 0.08094 0.09615 0.10222 0.10653 0.10950 0.11107 0.11785 0.12227 0.12471 0.13172 0.14007 0.14207 0.14784 0.15139 0.15798 0.16397 0.16551 0.16843 0.17066 0.17611 0.18095 0.18721 0.18934 0.19162 0.19238 0.19838 0.20194 0.21017 0.21038 0.21636 0.21901 0.22415 0.22776 0.23018 0.23237 0.23581 0.24103 0.24460 0.24834 0.25516 0.25670 0.25882 0.26448 0.26544 0.27008 0.27061 0.27259 0.27454 0.27844 0.27909 0.28099 0.28553 0.28938 0.29100 0.29401 0.29519 0.29735 0.30135 0.30601 0.31099 0.31848 0.33028 0.34403 0.34778 0.36931 0.37826 0.38215 0.38587 0.39674 0.42631 0.42857 0.44272 0.44886 0.46183 0.47179 0.48290 0.49353 0.49878 0.50556 0.51337 0.52190 0.52656 0.53290 0.53840 0.54582 0.54958 0.55301 0.55745 0.55839 0.56826 0.57365 0.59217 0.59507 0.60016 0.60521 0.60888 0.61424 0.62410 0.63364 0.64019 0.65000 0.65639 0.66347 0.66601 0.67861 0.68808 0.69384 0.70712 0.71246 0.72805 0.74551 0.78001 0.93319 0.94602 0.95697 0.95991 0.96802 0.97229 0.98419 0.99709 0.99957 1.01165 1.01355 1.01990 1.02169 1.03021 1.03541 1.04183 1.04706 1.04772 1.05154 1.06227 1.06454 1.06934 1.07508 1.07995 1.08259 1.08554 1.08888 1.09141 1.09638 1.10506 1.11054 1.11177 1.11801 1.12297 1.13357 1.13623 1.14471 1.15467 1.15706 1.16477 1.17912 1.18466 1.19528 1.22907 1.24343 1.24938 1.25948 1.26524 1.27844 1.28971 1.29273 1.30184 1.30553 1.30846 1.31300 1.32168 1.32803 1.33186 1.33484 1.34184 1.35722 1.36286 1.37057 1.37782 1.38879 1.39410 1.40300 1.41036 1.41561 1.42446 1.43071 1.43830 1.44970 1.45618 1.47136 1.47298 1.47510 1.48703 1.49786 1.50467 1.50977 1.52780 1.54156 1.54295 1.54831 1.56072 1.56081 1.57585 1.58450 1.58972 1.59900 1.60847 1.61502 1.62408 1.63084 1.63946 1.65206 1.65906 1.67595 1.68642 1.69407 1.70494 1.71967 1.72317 1.73330 1.74424 1.74998 1.76681 1.77145 1.78135 1.78579 1.78912 1.79966 1.80597 1.81883 1.82717 1.84361 1.84980 1.87064 1.91334 2.02953 2.04230 2.04451 2.05718 2.06494 2.06877 2.15161 2.18329 2.19746 2.23426 2.25473 2.27487 2.28848 2.29766 2.31033 2.33504 2.34066 2.35066 2.36323 2.36887 2.38202 2.38715 2.41927 2.42968 2.43789 2.44022 2.46177 2.48030 2.50770 2.51962 2.54172 2.55013 2.56664 2.57779 2.58431 2.60284 2.66620 2.67488 2.69277 2.69694 2.70672 2.71990 2.72390 2.72602 2.74144 2.75116 2.75438 2.76013 2.77092 2.78690 2.79735 2.81457 2.82236 2.82840 2.84297 2.86284 2.86606 2.87426 2.94262 2.95369 3.06483 3.07481 3.08457 3.08645 3.08805 3.09074 3.09542 3.10008 3.10507 3.10944 3.11461 3.11783 3.12279 3.13014 3.13205 3.14283 3.14694 3.15186 3.16040 3.16385 3.17054 3.17525 3.17799 3.18411 3.18516 3.19230 3.19809 3.20454 3.21490 3.22203 3.30164 3.30828 3.31212 3.31535 3.31789 3.32122 3.32570 3.33889 3.34897 3.35688 3.36547 3.37684 3.39521 3.39714 3.39869 3.68715 3.69847 3.70212 3.71028 3.72570 3.73026 3.73789 3.74101 3.74648 3.75784 3.76575 3.76727 3.77245 3.78365 3.86256 3.91272 3.91567 3.91840 3.92177 3.92677 3.93311 3.93711 3.94553 3.95363 3.95980 3.96442 3.97070 3.98772 3.99237 4.02672 4.99990 5.01108 5.01628 5.02038 5.03138 5.03758 5.04302 5.04946 5.05483 5.06202 5.07257 5.08356 5.14306 5.20925 5.24496 5.36528 5.39808 5.41098 5.41668 5.42426 5.43609 5.45032 5.45971 5.46262 5.47060 5.49405 5.52089 5.53417 5.55488 5.59007 5.66062 5.66546 5.66849 5.67078 5.67691 5.68171 5.68707 5.70505 5.71744 5.73546 5.75837 5.76722 5.78682 5.80406 5.82318 49.87123 49.88948 49.90748 49.91213 49.91456 49.92089 49.92569 49.92912 49.94429 49.94693 49.95641 49.96162 49.96724 49.97250 50.01231 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 -0.740286 0.387533 0.343711 -0.748169 0.343642 -0.757944 0.409919 0.408184 0.346227 -0.759756 0.362426 -0.721969 0.387055 -0.769029 0.377719 0.394377 -0.706959 0.360031 0.360722 -0.755933 0.387620 0.385868 -0.776376 0.356862 0.405023 -0.727699 0.371705 0.367463 -0.802994 0.434098 0.409589 -0.768119 0.363129 0.381756 -0.876258 0.440554 0.419205 -0.748527 0.397189 0.348567 -0.754765 0.363870 0.395798 0.383742 0.321197 0.00000 1.1756 -1.5897 -2.8653 3.4813 -108.6588 -94.4046 -111.7850 1.1730 4.8430 9.7780 -3.7093 10.5448 -6.8355 1.1730 4.8430 9.7780 70.3672 -110.9044 -48.9416 -39.5731 -2.5722 -24.1061 11.1831 58.8152 32.9666 -1.3725 -3231.0765 -2405.1230 -1257.8666 -229.3598 -17.5261 64.5248 25.2882 84.7715 -0.7036 -877.3376 -764.7542 -593.1130 270.6124 43.0133 144.5123 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GRINYON LAMSABHI 18-Jul-2024 0 Wavefunction 15-agua/ CONF5 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2313217 RMSD=2.257e-09 Dipole=-0.8748038,0.2447657,-1.0250372 Quadrupole=-0.1137105,5.105254,-4.9915435,-5.5747033,0.4757911,-7.5645215 PG=C01 [X(H30O15)] 0 2.7999747558 3.5112109461 -1.3080264768 0 -1.1358527554 2.9893288343 0.6689178226 0 0.4277066142 2.0284277214 -0.3045711616 0 3.4014005606 -0.4084885572 0.4013737685 0 4.3636690399 -0.4610613198 0.457174627 0 2.5755662322 0.7666223963 -1.91977966 0 2.7210242163 1.7272319817 -1.7942644376 0 3.2034053572 0.0338277094 -0.4607313088 0 1.6303962177 0.637185981 -1.7112385949 0 -2.1132056131 2.9077130874 0.7291797023 0 -2.4526668772 3.7972902066 0.8850571371 0 0.6351226598 2.7812281726 0.2841073075 0 1.1040567929 2.3400245391 1.0299847707 0 -2.631351811 1.2115764631 -1.4725819265 0 -2.5753091003 1.8656669125 -0.7484112316 0 -3.071522955 0.4326012133 -1.0740858995 0 -1.8507645489 -3.0894043359 -0.4923642607 0 -1.1971375965 -2.8206241462 -1.1686527777 0 -1.3108564016 -3.1933149943 0.3157857441 0 -2.8897321674 0.520732377 1.9935235145 0 -2.6948777379 1.3938338818 1.598819963 0 -3.257669515 -0.0131451011 1.2604097721 0 -3.6374525643 -1.0559191966 -0.1929702064 0 -4.5197013358 -1.418204595 -0.3387424261 0 -3.0064061761 -1.8113248793 -0.2970663931 0 2.1187921603 -2.8729956183 -0.0957924615 0 2.5907230002 -2.0384625525 0.1061660215 0 1.5571329457 -2.6622683665 -0.8693802682 0 -0.0687491134 0.3237742146 -1.0290993105 0 -0.973426907 0.6287114851 -1.2800176844 0 -0.1547374306 0.0043768494 -0.0983210835 0 0.0193952572 -3.1559840968 1.6080984279 0 0.1865671949 -3.7291245748 2.3658013299 0 0.8529373065 -3.1317007693 1.0758237544 0 -0.3292662313 -0.4250609234 1.6096497607 0 -0.2751863079 -1.3970625336 1.7233243994 0 -1.2468994219 -0.1536752896 1.8395372222 0 0.2691377687 -2.1737627624 -2.0905424681 0 0.1658097051 -1.2255638303 -1.8423354571 0 0.4157898272 -2.1904391412 -3.0441737648 0 1.851819841 1.1486199978 2.1774628203 0 2.505554268 0.6860638845 1.6154036511 0 2.0220700933 3.3986145971 -0.7191154138 0 1.0608381283 0.5706086976 2.114217255 0 2.4909960731 4.07751595 -2.0257456114 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:2.8,3.5112,-1.308;-1.1359,2.9893,.6689;.4277,2.0284,-.3046;3.4014,-.4085,.4014;4.3637,-.4611,.4572;2.5756,.7666,-1.9198;2.721,1.7272,-1.7943;3.2034,.0338,-.4607;1.6304,.6372,-1.7112;-2.1132,2.9077,.7292;-2.4527,3.7973,.8851;.6351,2.7812,.2841;1.1041,2.34,1.03;-2.6314,1.2116,-1.4726;-2.5753,1.8657,-.7484;-3.0715,.4326,-1.0741;-1.8508,-3.0894,-.4924;-1.1971,-2.8206,-1.1687;-1.3109,-3.1933,.3158;-2.8897,.5207,1.9935;-2.6949,1.3938,1.5988;-3.2577,-.0131,1.2604;-3.6375,-1.0559,-.193;-4.5197,-1.4182,-.3387;-3.0064,-1.8113,-.2971;2.1188,-2.873,-.0958;2.5907,-2.0385,.1062;1.5571,-2.6623,-.8694;-.0687,.3238,-1.0291;-.9734,.6287,-1.28;-.1547,.0044,-.0983;.0194,-3.156,1.6081;.1866,-3.7291,2.3658;.8529,-3.1317,1.0758;-.3293,-.4251,1.6097;-.2752,-1.3971,1.7233;-1.2469,-.1537,1.8395;.2691,-2.1738,-2.0905;.1658,-1.2256,-1.8423;.4158,-2.1904,-3.0442;1.8518,1.1486,2.1775;2.5056,.6861,1.6154;2.0221,3.3986,-.7191;1.0608,.5706,2.1142;2.491,4.0775,-2.0257; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF5/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/ CONF5 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 1473.0431864061 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) -0.0515007557 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.435246 0.000000 2.972074 2.077433 0.000000 4.318311 5.674805 3.908935 0.000000 4.619526 6.495750 4.719069 0.965318 0.000000 2.820881 5.041469 2.968897 2.729586 3.217830 0.000000 1.850741 4.747173 2.751220 3.137681 3.543429 0.979634 0.000000 3.601786 5.370312 3.421596 0.988975 1.560025 1.749283 2.208760 0.000000 3.128980 4.341642 2.315325 2.948393 3.657724 0.976519 1.544203 2.098134 0.000000 5.352921 0.982604 2.880628 6.443255 7.305651 5.795329 5.579524 6.159664 5.012533 0.000000 5.699272 1.559973 3.583384 7.224447 8.048545 6.506549 6.183121 6.925745 5.779136 0.964821 0.000000 2.784663 1.824209 0.977892 4.223782 4.944133 3.561050 3.127543 3.833937 3.093363 2.787005 3.305748 0.000000 3.116747 2.359907 1.528261 3.636931 4.335812 3.652676 3.311568 3.456594 3.269709 3.280782 3.846415 0.985339 0.000000 5.900399 3.159579 3.374809 6.521535 7.446610 5.244994 5.386772 6.037825 4.306899 2.827209 3.503756 4.027359 4.635678 0.000000 5.649306 2.311595 3.039998 6.497295 7.417312 5.395509 5.400381 6.068932 4.485996 1.866193 2.532672 3.494455 4.114054 0.977445 0.000000 6.633781 3.649896 3.922171 6.692022 7.643656 5.719824 5.978991 6.317432 4.749301 3.208788 3.942380 4.593469 5.049836 0.979465 1.551119 0.000000 8.115590 6.229821 5.605257 5.964169 6.813883 6.041429 6.767288 5.941398 5.243244 6.125885 7.048839 6.422373 6.366099 4.479797 5.014305 3.772688 0.000000 7.489223 6.093929 5.186527 5.424936 6.255671 5.259831 6.035427 5.292809 4.499533 6.103671 7.042078 6.070292 6.063151 4.290453 4.902783 3.755761 0.978181 0.000000 8.030340 6.195193 5.538415 5.474299 6.299638 5.981901 6.702250 5.603212 5.237608 6.167431 7.106079 6.283550 6.079452 4.934069 5.322091 4.263679 0.977448 1.534727 0.000000 7.226061 3.305245 4.308107 6.555665 7.479045 6.726358 6.876305 6.586863 5.845544 2.810558 3.486482 4.522891 4.493170 3.543715 3.070166 3.074255 4.504684 4.901928 4.370561 0.000000 6.567073 2.416791 3.711622 6.468914 7.386953 6.368007 6.399701 6.393834 5.498818 1.840230 2.518874 3.839562 3.956103 3.077460 2.397169 2.865354 5.018466 5.259638 4.960204 0.977786 0.000000 7.464114 3.723818 4.494350 6.725879 7.676628 6.689416 6.935757 6.686555 5.757327 3.181732 3.912587 4.890350 4.961367 3.059650 2.833886 2.383948 3.809852 4.245948 3.846541 0.978703 1.552690 0.000000 7.971355 4.833724 5.104035 7.093509 8.049503 6.701129 7.123223 6.932285 5.737767 4.345581 5.110724 5.762482 5.959024 2.791269 3.157899 1.819982 2.723408 3.165640 3.200054 2.797440 3.178089 1.828641 0.000000 8.877855 5.647315 6.029700 8.019424 8.970166 7.590518 8.027479 7.859367 6.628128 5.064113 5.742099 6.677978 6.901040 3.430336 3.838268 2.462404 3.152734 3.700670 3.725065 3.443217 3.871910 2.474713 0.964812 0.000000 7.941378 5.241982 5.151397 6.596647 7.530611 6.359043 6.896843 6.480211 5.430932 4.911243 5.758525 5.889825 5.990882 3.265032 3.729588 2.375543 1.734110 2.247621 2.271646 3.270918 3.736908 2.392136 0.989795 1.564079 0.000000 6.533882 6.748655 5.189153 2.822420 3.341058 4.096632 4.940606 3.123970 3.894813 7.211586 8.145736 5.857973 5.428871 6.414292 6.701897 6.230843 3.995182 3.485565 3.469076 6.400621 6.651989 6.238940 6.037016 6.800370 5.237873 0.000000 5.730847 6.283529 4.624602 1.844224 2.398904 3.460229 4.220079 2.234086 3.374060 6.854177 7.752320 5.204369 4.715376 6.350218 6.531494 6.289688 4.603209 4.072447 4.074303 6.336165 6.476592 6.295862 6.312293 7.151279 5.616230 0.979771 0.000000 6.312600 6.446634 4.857699 3.177367 3.805484 3.727980 4.634411 3.185301 3.405949 6.859408 7.802720 5.640239 5.369898 5.737066 6.131387 5.571766 3.455192 2.775004 3.148332 6.172708 6.373662 5.893741 5.479198 6.225527 4.677343 0.978931 1.552138 0.000000 4.297340 3.335739 1.917616 3.824186 4.740391 2.825213 3.215277 3.333783 1.857589 3.734714 4.627350 2.873852 3.111361 2.748054 2.956190 3.005082 3.887602 3.343647 3.965030 4.139201 3.866205 3.940124 3.916415 4.829292 3.704639 3.984437 3.733870 3.403741 0.000000 4.748489 3.065493 2.207686 4.800206 5.717520 3.608832 3.888466 4.297795 2.639303 3.244968 4.112857 3.109220 3.546920 1.767916 2.092532 2.117280 3.900577 3.458376 4.155518 3.794728 3.440423 3.476135 3.334169 4.201420 3.324602 4.819353 4.662455 4.171679 0.987111 0.000000 4.742531 3.234375 2.116261 3.614730 4.576156 3.369464 3.756921 3.377770 2.487700 3.598571 4.542434 2.912221 2.883208 3.078887 3.121888 3.105339 3.550107 3.195753 3.425395 3.481757 3.356068 3.387424 3.641770 4.597222 3.386486 3.667181 3.428201 3.261293 0.987804 1.567308 0.000000 7.790179 6.323095 5.541042 4.521380 5.240224 5.862318 6.536105 4.959121 5.291641 6.487596 7.414978 6.114128 5.631769 5.965956 6.123937 5.442962 2.813161 3.050044 1.855003 4.704234 5.297944 4.553842 4.585483 5.235787 3.820109 2.718601 3.180626 2.957413 4.367070 4.863212 3.595841 0.000000 8.529324 7.054490 6.351255 5.022027 5.636601 6.654717 7.314468 5.590207 6.145858 7.212149 8.112033 6.849770 6.281780 6.861806 6.973376 6.306182 3.567783 3.902868 2.594597 5.259610 5.927536 5.185862 5.321322 5.899481 4.578635 3.244363 3.707324 3.671925 5.293064 5.798993 4.486359 0.964650 0.000000 7.321337 6.448865 5.358473 3.790176 4.454243 5.209416 5.944441 4.231580 4.751491 6.737409 7.679474 5.969672 5.477677 6.123618 6.328854 5.720817 3.125861 3.055692 2.294223 5.309427 5.774165 5.162998 5.107084 5.813976 4.303807 1.744133 2.270530 2.121338 4.149761 4.798572 3.497000 0.989292 1.570034 0.000000 5.813710 3.632302 3.202633 3.921490 4.832508 4.723879 5.052056 4.120294 3.999618 3.881372 4.781434 3.601027 3.167984 4.180710 3.981532 3.931665 3.719159 3.769733 3.209491 2.756423 2.984060 2.977783 3.819885 4.726766 3.567124 3.859263 3.659216 3.835256 2.755289 3.142540 1.769757 2.753091 3.428511 3.001412 0.000000 6.537343 4.592706 4.042326 4.030152 4.898797 5.106910 5.577806 4.349500 4.423306 4.785157 5.694332 4.511998 4.043371 4.750824 4.695258 4.358058 3.202459 3.352619 2.506053 3.253736 3.695878 3.320350 3.885022 4.718948 3.422449 3.349432 3.352616 3.417639 3.252650 3.689358 2.301507 1.787137 2.462622 2.168154 0.980119 0.000000 6.302042 3.355765 3.487561 4.872365 5.786527 5.439729 5.699714 5.013143 4.638135 3.369789 4.239698 3.817725 3.521492 3.840671 3.541171 3.487430 3.797489 4.020485 3.400782 1.782537 2.132925 2.097220 3.264946 4.129790 3.226258 4.740051 4.613496 4.636148 3.137686 3.227776 2.230043 3.266638 3.887881 3.723064 0.984149 1.582322 0.000000 6.271873 6.020476 4.568724 4.374575 5.117558 3.740941 4.617065 4.017420 3.146161 6.280748 7.205268 5.506800 5.550591 4.500582 5.119491 4.357331 2.808302 1.848857 3.053896 5.823947 5.926595 5.323112 4.484618 5.154867 3.751947 2.808768 3.198999 1.840871 2.734688 3.170927 2.982098 3.834980 4.720696 3.359217 4.136118 3.930030 4.671686 0.000000 5.446223 5.076026 3.608569 4.021305 4.847085 3.127576 3.905181 3.566775 2.373191 5.374996 6.286824 4.560307 4.673751 3.728335 4.273887 3.717532 3.059885 2.203563 3.272625 5.205737 5.185203 4.776735 4.148974 4.924623 3.576860 3.094929 3.215224 2.224082 1.765452 2.247754 2.158029 3.956445 4.896597 3.552627 3.578003 3.596918 4.086671 0.985578 0.000000 6.419296 6.559317 5.030348 4.894999 5.553012 3.830549 4.714290 4.403673 3.353722 6.828263 7.714908 5.986906 6.131687 4.829978 5.537977 4.787790 3.529467 2.552694 3.908503 6.607217 6.639327 6.063361 5.083824 5.681090 4.404742 3.472615 3.831197 2.501003 3.258308 3.604134 3.717629 4.767918 5.629203 4.248700 5.032866 4.882206 5.546492 0.964986 1.561374 0.000000 4.316187 3.819700 2.993769 2.824939 3.443814 4.178173 4.106693 3.166957 3.928434 4.573113 5.216740 2.780388 1.815296 5.781489 5.354845 5.943446 6.228801 6.020592 5.685135 4.786480 4.589926 5.319546 6.372681 7.315474 6.203783 4.627349 3.872176 4.888043 3.827662 4.495164 3.242647 4.712915 5.157609 4.531282 2.748822 3.348268 3.378199 5.635511 4.963684 6.362153 0.000000 4.076099 4.411429 3.131405 1.863989 2.471838 3.536794 3.571596 2.285332 3.440180 5.201352 5.898906 3.108147 2.245550 6.016612 5.726627 6.196885 6.137944 5.810143 5.594960 5.411047 5.248400 5.816327 6.636358 7.589522 6.346353 3.967957 3.115782 4.276094 3.708327 4.526595 3.237082 4.576284 5.043281 4.194951 3.044805 3.476145 3.851793 5.187890 4.591806 5.861147 0.978385 0.000000 0.982156 3.473705 2.142721 4.201438 4.665173 2.945392 2.106657 3.575487 2.960271 4.408974 4.770281 1.819683 2.241141 5.196651 4.846306 5.904907 7.559408 7.017429 7.458750 6.306062 5.625084 6.590468 7.221489 8.132724 7.253080 6.303252 5.528676 6.080547 3.731254 4.118249 4.079795 7.238052 7.980630 6.872678 5.056918 5.851617 5.463664 6.000414 5.107872 6.262871 3.671733 3.611325 0.000000 4.835648 3.572751 2.894241 3.061159 3.836512 4.313462 4.401162 3.392505 3.868196 4.177911 4.926157 2.901271 2.075635 5.187315 4.805558 5.221181 5.354194 5.232222 4.798584 3.952728 3.879270 4.440638 5.481117 6.412083 5.294372 4.226325 3.630437 4.427150 3.349229 3.957580 2.587193 3.902339 4.394923 3.850789 1.782789 2.410288 2.434274 5.083146 4.436397 5.886295 0.981707 1.532759 4.116960 0.000000 0.965034 4.647515 3.379107 5.181118 5.501862 3.313668 2.372832 4.394111 3.560255 5.491514 5.743788 3.234200 3.778884 5.895596 5.673738 6.718086 8.518620 7.869007 8.532399 7.599834 6.872620 7.783282 8.201774 9.066356 8.239430 7.223079 6.477668 6.901737 4.651470 4.944956 5.225451 8.463874 9.248768 8.017217 6.437638 7.188762 6.842167 6.634707 5.793340 6.680639 5.162745 4.975955 1.545342 5.610975 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:-4.4033,-1.311,-.8664;-.6304,-3.1546,.561;-1.5065,-1.4378,-.2141;-2.5272,2.1868,.8348;-3.285,2.7564,1.0168;-2.7756,.8882,-1.5532;-3.4112,.1604,-1.3918;-2.7124,1.7593,-.0376;-1.8994,.4643,-1.4743;.228,-3.6275,.4896;.0352,-4.5644,.6155;-2.0224,-1.9853,.4107;-2.0753,-1.4031,1.2039;1.3267,-2.3712,-1.7924;1.0065,-2.9275,-1.0552;2.1682,-1.9872,-1.4703;3.1777,1.585,-.7971;2.4085,1.7596,-1.3756;2.8874,1.9215,.0735;2.3399,-2.1387,1.5954;1.6491,-2.7362,1.2463;2.8498,-1.8536,.8102;3.5638,-1.1091,-.6997;4.474,-1.2838,-.9679;3.4482,-.1267,-.7332;-.1677,3.5641,.1264;-.9937,3.1164,.4046;.0857,3.1246,-.7108;-.2426,-.2483,-1.0295;.3047,-.9852,-1.3925;.1171,-.0834,-.1244;1.9257,2.5468,1.5313;2.1959,3.0724,2.2937;1.1606,3.0157,1.1148;.7045,.0794,1.5371;1.2107,.9125,1.6389;1.3391,-.6646,1.6482;.7306,2.0802,-2.0828;.3219,1.2189,-1.833;.5038,2.2301,-3.0087;-1.8953,-.0658,2.4182;-2.2467,.7117,1.9393;-3.6284,-1.679,-.3881;-.9312,-.0153,2.2399;-4.548,-1.9111,-1.6082; 0.3135902 0.2716456 0.2026099 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 6.87D-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= 520 520 520 520 520 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.23132168172 -1147.23132168 1 1.143318391604e+03 -5.656879119231e+03 1.893323624648e+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. PT17230.200S Thu Jul 18 11:07:00 2024 -19.13092 -19.12926 -19.12805 -19.12753 -19.12741 -19.12353 -19.12345 -19.12267 -19.11726 -19.11641 -19.11618 -19.11500 -19.11435 -19.11350 -19.11052 -1.03154 -1.02422 -1.02214 -1.01890 -1.01712 -1.01503 -1.01361 -1.00887 -1.00684 -1.00220 -0.99853 -0.99503 -0.99340 -0.99260 -0.98793 -0.54644 -0.54448 -0.54297 -0.53802 -0.53725 -0.53265 -0.53068 -0.52961 -0.52890 -0.52589 -0.52314 -0.52236 -0.52133 -0.51956 -0.51648 -0.44710 -0.43706 -0.43496 -0.43068 -0.42071 -0.41130 -0.40193 -0.40004 -0.39466 -0.39312 -0.39275 -0.38522 -0.37927 -0.37341 -0.36180 -0.33144 -0.32995 -0.32933 -0.32705 -0.32636 -0.32603 -0.32420 -0.32232 -0.32033 -0.31886 -0.31813 -0.31667 -0.31604 -0.31371 -0.31183 -0.00026 0.02868 0.03002 0.04377 0.05694 0.05833 0.07315 0.07970 0.08094 0.09615 0.10222 0.10653 0.10950 0.11107 0.11785 0.12227 0.12471 0.13172 0.14007 0.14207 0.14784 0.15139 0.15798 0.16397 0.16551 0.16843 0.17066 0.17611 0.18095 0.18721 0.18934 0.19162 0.19238 0.19838 0.20194 0.21017 0.21038 0.21636 0.21901 0.22415 0.22776 0.23018 0.23237 0.23581 0.24103 0.24460 0.24834 0.25516 0.25670 0.25882 0.26448 0.26544 0.27008 0.27061 0.27259 0.27454 0.27844 0.27909 0.28099 0.28553 0.28938 0.29100 0.29401 0.29519 0.29735 0.30135 0.30601 0.31099 0.31848 0.33028 0.34403 0.34778 0.36931 0.37826 0.38215 0.38587 0.39674 0.42631 0.42857 0.44272 0.44886 0.46183 0.47179 0.48290 0.49353 0.49878 0.50556 0.51337 0.52190 0.52656 0.53290 0.53840 0.54582 0.54958 0.55301 0.55745 0.55839 0.56826 0.57365 0.59217 0.59507 0.60016 0.60521 0.60888 0.61424 0.62410 0.63364 0.64019 0.65000 0.65639 0.66347 0.66601 0.67861 0.68808 0.69384 0.70712 0.71246 0.72805 0.74551 0.78001 0.93319 0.94602 0.95697 0.95991 0.96802 0.97229 0.98419 0.99709 0.99957 1.01165 1.01355 1.01990 1.02169 1.03021 1.03541 1.04183 1.04706 1.04772 1.05154 1.06227 1.06454 1.06934 1.07508 1.07995 1.08259 1.08554 1.08888 1.09141 1.09638 1.10506 1.11054 1.11177 1.11801 1.12297 1.13357 1.13623 1.14471 1.15467 1.15706 1.16477 1.17912 1.18466 1.19528 1.22907 1.24343 1.24938 1.25948 1.26524 1.27844 1.28971 1.29273 1.30184 1.30553 1.30846 1.31300 1.32168 1.32803 1.33186 1.33484 1.34184 1.35722 1.36286 1.37057 1.37782 1.38879 1.39410 1.40300 1.41036 1.41561 1.42446 1.43071 1.43830 1.44970 1.45618 1.47136 1.47298 1.47510 1.48703 1.49786 1.50467 1.50977 1.52780 1.54156 1.54295 1.54831 1.56072 1.56081 1.57585 1.58450 1.58972 1.59900 1.60847 1.61502 1.62408 1.63084 1.63946 1.65206 1.65906 1.67595 1.68642 1.69407 1.70494 1.71967 1.72317 1.73330 1.74424 1.74998 1.76681 1.77145 1.78135 1.78579 1.78912 1.79966 1.80597 1.81883 1.82717 1.84361 1.84980 1.87064 1.91334 2.02953 2.04230 2.04451 2.05718 2.06494 2.06877 2.15161 2.18329 2.19746 2.23426 2.25473 2.27487 2.28848 2.29766 2.31033 2.33504 2.34066 2.35066 2.36323 2.36887 2.38202 2.38715 2.41927 2.42968 2.43789 2.44022 2.46177 2.48030 2.50770 2.51962 2.54172 2.55013 2.56664 2.57779 2.58431 2.60284 2.66620 2.67488 2.69277 2.69694 2.70672 2.71990 2.72390 2.72602 2.74144 2.75116 2.75438 2.76013 2.77092 2.78690 2.79735 2.81457 2.82236 2.82840 2.84297 2.86284 2.86606 2.87426 2.94262 2.95369 3.06483 3.07481 3.08457 3.08645 3.08805 3.09074 3.09542 3.10008 3.10507 3.10944 3.11461 3.11783 3.12279 3.13014 3.13205 3.14283 3.14694 3.15186 3.16040 3.16385 3.17054 3.17525 3.17799 3.18411 3.18516 3.19230 3.19809 3.20454 3.21490 3.22203 3.30164 3.30828 3.31212 3.31535 3.31789 3.32122 3.32570 3.33889 3.34897 3.35688 3.36547 3.37684 3.39521 3.39714 3.39869 3.68715 3.69847 3.70212 3.71028 3.72570 3.73026 3.73789 3.74101 3.74648 3.75784 3.76575 3.76727 3.77245 3.78365 3.86256 3.91272 3.91567 3.91840 3.92177 3.92677 3.93311 3.93711 3.94553 3.95363 3.95980 3.96442 3.97070 3.98772 3.99237 4.02672 4.99990 5.01108 5.01628 5.02038 5.03138 5.03758 5.04302 5.04946 5.05483 5.06202 5.07257 5.08356 5.14306 5.20925 5.24496 5.36528 5.39808 5.41098 5.41668 5.42426 5.43609 5.45032 5.45971 5.46262 5.47060 5.49405 5.52089 5.53417 5.55488 5.59007 5.66062 5.66546 5.66849 5.67078 5.67691 5.68171 5.68707 5.70505 5.71744 5.73546 5.75837 5.76722 5.78682 5.80406 5.82318 49.87123 49.88948 49.90748 49.91213 49.91456 49.92089 49.92569 49.92912 49.94429 49.94693 49.95641 49.96162 49.96724 49.97250 50.01231 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 -0.740286 0.387533 0.343711 -0.748169 0.343642 -0.757944 0.409919 0.408184 0.346227 -0.759756 0.362426 -0.721969 0.387055 -0.769029 0.377719 0.394377 -0.706959 0.360031 0.360722 -0.755933 0.387620 0.385868 -0.776376 0.356862 0.405023 -0.727699 0.371705 0.367463 -0.802994 0.434098 0.409589 -0.768119 0.363129 0.381756 -0.876258 0.440554 0.419205 -0.748527 0.397189 0.348567 -0.754765 0.363870 0.395798 0.383742 0.321197 -0.00000 1.1756 -1.5897 -2.8653 3.4813 -108.6588 -94.4046 -111.7850 1.1730 4.8430 9.7780 -3.7093 10.5448 -6.8355 1.1730 4.8430 9.7780 70.3672 -110.9044 -48.9416 -39.5731 -2.5722 -24.1061 11.1831 58.8152 32.9666 -1.3725 -3231.0765 -2405.1230 -1257.8666 -229.3598 -17.5261 64.5248 25.2882 84.7715 -0.7036 -877.3376 -764.7542 -593.1130 270.6124 43.0133 144.5123 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GRINYON LAMSABHI 18-Jul-2024 0 Wavefunction 15-agua/ CONF5 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2313217 RMSD=2.257e-09 Dipole=-0.8748038,0.2447657,-1.0250372 Quadrupole=-0.1137105,5.105254,-4.9915435,-5.5747033,0.4757911,-7.5645215 PG=C01 [X(H30O15)] 0 2.7999747558 3.5112109461 -1.3080264768 0 -1.1358527554 2.9893288343 0.6689178226 0 0.4277066142 2.0284277214 -0.3045711616 0 3.4014005606 -0.4084885572 0.4013737685 0 4.3636690399 -0.4610613198 0.457174627 0 2.5755662322 0.7666223963 -1.91977966 0 2.7210242163 1.7272319817 -1.7942644376 0 3.2034053572 0.0338277094 -0.4607313088 0 1.6303962177 0.637185981 -1.7112385949 0 -2.1132056131 2.9077130874 0.7291797023 0 -2.4526668772 3.7972902066 0.8850571371 0 0.6351226598 2.7812281726 0.2841073075 0 1.1040567929 2.3400245391 1.0299847707 0 -2.631351811 1.2115764631 -1.4725819265 0 -2.5753091003 1.8656669125 -0.7484112316 0 -3.071522955 0.4326012133 -1.0740858995 0 -1.8507645489 -3.0894043359 -0.4923642607 0 -1.1971375965 -2.8206241462 -1.1686527777 0 -1.3108564016 -3.1933149943 0.3157857441 0 -2.8897321674 0.520732377 1.9935235145 0 -2.6948777379 1.3938338818 1.598819963 0 -3.257669515 -0.0131451011 1.2604097721 0 -3.6374525643 -1.0559191966 -0.1929702064 0 -4.5197013358 -1.418204595 -0.3387424261 0 -3.0064061761 -1.8113248793 -0.2970663931 0 2.1187921603 -2.8729956183 -0.0957924615 0 2.5907230002 -2.0384625525 0.1061660215 0 1.5571329457 -2.6622683665 -0.8693802682 0 -0.0687491134 0.3237742146 -1.0290993105 0 -0.973426907 0.6287114851 -1.2800176844 0 -0.1547374306 0.0043768494 -0.0983210835 0 0.0193952572 -3.1559840968 1.6080984279 0 0.1865671949 -3.7291245748 2.3658013299 0 0.8529373065 -3.1317007693 1.0758237544 0 -0.3292662313 -0.4250609234 1.6096497607 0 -0.2751863079 -1.3970625336 1.7233243994 0 -1.2468994219 -0.1536752896 1.8395372222 0 0.2691377687 -2.1737627624 -2.0905424681 0 0.1658097051 -1.2255638303 -1.8423354571 0 0.4157898272 -2.1904391412 -3.0441737648 0 1.851819841 1.1486199978 2.1774628203 0 2.505554268 0.6860638845 1.6154036511 0 2.0220700933 3.3986145971 -0.7191154138 0 1.0608381283 0.5706086976 2.114217255 0 2.4909960731 4.07751595 -2.0257456114 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:2.8,3.5112,-1.308;-1.1359,2.9893,.6689;.4277,2.0284,-.3046;3.4014,-.4085,.4014;4.3637,-.4611,.4572;2.5756,.7666,-1.9198;2.721,1.7272,-1.7943;3.2034,.0338,-.4607;1.6304,.6372,-1.7112;-2.1132,2.9077,.7292;-2.4527,3.7973,.8851;.6351,2.7812,.2841;1.1041,2.34,1.03;-2.6314,1.2116,-1.4726;-2.5753,1.8657,-.7484;-3.0715,.4326,-1.0741;-1.8508,-3.0894,-.4924;-1.1971,-2.8206,-1.1687;-1.3109,-3.1933,.3158;-2.8897,.5207,1.9935;-2.6949,1.3938,1.5988;-3.2577,-.0131,1.2604;-3.6375,-1.0559,-.193;-4.5197,-1.4182,-.3387;-3.0064,-1.8113,-.2971;2.1188,-2.873,-.0958;2.5907,-2.0385,.1062;1.5571,-2.6623,-.8694;-.0687,.3238,-1.0291;-.9734,.6287,-1.28;-.1547,.0044,-.0983;.0194,-3.156,1.6081;.1866,-3.7291,2.3658;.8529,-3.1317,1.0758;-.3293,-.4251,1.6097;-.2752,-1.3971,1.7233;-1.2469,-.1537,1.8395;.2691,-2.1738,-2.0905;.1658,-1.2256,-1.8423;.4158,-2.1904,-3.0442;1.8518,1.1486,2.1775;2.5056,.6861,1.6154;2.0221,3.3986,-.7191;1.0608,.5706,2.1142;2.491,4.0775,-2.0257; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF5/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/ CONF5 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 1473.0431864061 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) -0.0515007557 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.435246 0.000000 2.972074 2.077433 0.000000 4.318311 5.674805 3.908935 0.000000 4.619526 6.495750 4.719069 0.965318 0.000000 2.820881 5.041469 2.968897 2.729586 3.217830 0.000000 1.850741 4.747173 2.751220 3.137681 3.543429 0.979634 0.000000 3.601786 5.370312 3.421596 0.988975 1.560025 1.749283 2.208760 0.000000 3.128980 4.341642 2.315325 2.948393 3.657724 0.976519 1.544203 2.098134 0.000000 5.352921 0.982604 2.880628 6.443255 7.305651 5.795329 5.579524 6.159664 5.012533 0.000000 5.699272 1.559973 3.583384 7.224447 8.048545 6.506549 6.183121 6.925745 5.779136 0.964821 0.000000 2.784663 1.824209 0.977892 4.223782 4.944133 3.561050 3.127543 3.833937 3.093363 2.787005 3.305748 0.000000 3.116747 2.359907 1.528261 3.636931 4.335812 3.652676 3.311568 3.456594 3.269709 3.280782 3.846415 0.985339 0.000000 5.900399 3.159579 3.374809 6.521535 7.446610 5.244994 5.386772 6.037825 4.306899 2.827209 3.503756 4.027359 4.635678 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AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.4033,-1.311,-.8664;-.6304,-3.1546,.561;-1.5065,-1.4378,-.2141;-2.5272,2.1868,.8348;-3.285,2.7564,1.0168;-2.7756,.8882,-1.5532;-3.4112,.1604,-1.3918;-2.7124,1.7593,-.0376;-1.8994,.4643,-1.4743;.228,-3.6275,.4896;.0352,-4.5644,.6155;-2.0224,-1.9853,.4107;-2.0753,-1.4031,1.2039;1.3267,-2.3712,-1.7924;1.0065,-2.9275,-1.0552;2.1682,-1.9872,-1.4703;3.1777,1.585,-.7971;2.4085,1.7596,-1.3756;2.8874,1.9215,.0735;2.3399,-2.1387,1.5954;1.6491,-2.7362,1.2463;2.8498,-1.8536,.8102;3.5638,-1.1091,-.6997;4.474,-1.2838,-.9679;3.4482,-.1267,-.7332;-.1677,3.5641,.1264;-.9937,3.1164,.4046;.0857,3.1246,-.7108;-.2426,-.2483,-1.0295;.3047,-.9852,-1.3925;.1171,-.0834,-.1244;1.9257,2.5468,1.5313;2.1959,3.0724,2.2937;1.1606,3.0157,1.1148;.7045,.0794,1.5371;1.2107,.9125,1.6389;1.3391,-.6646,1.6482;.7306,2.0802,-2.0828;.3219,1.2189,-1.833;.5038,2.2301,-3.0087;-1.8953,-.0658,2.4182;-2.2467,.7117,1.9393;-3.6284,-1.679,-.3881;-.9312,-.0153,2.2399;-4.548,-1.9111,-1.6082; 0.3135902 0.2716456 0.2026099 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= 3.79D-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= 934 934 934 934 934 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.24303645469 -1147.27116630614 -0.028129851449 -1147.27127940575 -0.000113099616 -1147.27129958535 -0.000020179597 -1147.27131014704 -0.000010561686 -1147.27131023177 -0.000000084734 -1147.27131026013 -0.000000028364 -1147.27131026050 -0.000000000364 -1147.27131026 8 1.143213738359e+03 -5.657258768433e+03 1.893767938516e+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. 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0.88811 0.89396 0.89767 0.89939 0.90409 0.91375 0.91488 0.92278 0.92883 0.93044 0.93783 0.94579 0.94644 0.95054 0.95942 0.96529 0.96664 0.97356 0.98171 0.98242 0.98314 0.99002 0.99781 0.99874 1.00805 1.00839 1.01136 1.01467 1.02166 1.02752 1.03330 1.03464 1.03930 1.04094 1.04840 1.05064 1.05218 1.05658 1.06246 1.06547 1.07434 1.08022 1.08260 1.08567 1.08809 1.09543 1.10046 1.10887 1.11306 1.11433 1.11842 1.12147 1.12894 1.13810 1.13864 1.14486 1.15105 1.15520 1.15834 1.16403 1.17460 1.17714 1.18070 1.19112 1.19648 1.20354 1.20823 1.21552 1.21829 1.22068 1.23113 1.24043 1.24092 1.24878 1.25502 1.25985 1.26595 1.27483 1.28253 1.28552 1.29838 1.30521 1.31011 1.31459 1.31910 1.32347 1.33279 1.33907 1.34589 1.34710 1.35848 1.36226 1.36807 1.38798 1.39073 1.39736 1.41016 1.41265 1.42623 1.43144 1.44194 1.44484 1.45250 1.45530 1.46014 1.46542 1.47495 1.47905 1.48231 1.50300 1.51213 1.51740 1.52022 1.53363 1.53524 1.54500 1.55193 1.55395 1.55572 1.56565 1.57251 1.57828 1.58320 1.58935 1.59995 1.60614 1.61389 1.62167 1.64156 1.64665 1.65277 1.66495 1.66866 1.68169 1.68862 1.69677 1.71674 1.72669 1.74095 1.75985 1.77817 1.79795 1.80950 1.81451 1.82763 1.84575 1.85566 1.87300 1.89050 1.89874 1.91540 1.92264 1.94450 1.97398 1.98307 1.99943 2.01902 2.02134 2.04876 2.07166 2.09330 2.10916 2.12588 2.13941 2.15372 2.15575 2.17469 2.19831 2.21643 2.22147 2.22964 2.25095 2.25429 2.27158 2.28211 2.29172 2.29785 2.30288 2.31441 2.32583 2.35283 2.36200 2.36682 2.38757 2.41167 2.46527 2.71071 2.71925 2.72344 2.73381 2.73978 2.74832 2.76448 2.77728 2.78423 2.79213 2.79515 2.80413 2.80930 2.81552 2.83375 2.85597 2.87211 2.87604 2.89230 2.89867 2.90856 2.93227 2.94742 2.97454 2.99508 3.01482 3.06767 3.08293 3.11336 3.12018 3.14154 3.14527 3.15574 3.16669 3.17584 3.17768 3.19185 3.19976 3.20791 3.22655 3.23495 3.23868 3.24902 3.25791 3.26253 3.27705 3.28275 3.28978 3.30266 3.30522 3.31983 3.32544 3.33587 3.33989 3.34682 3.35459 3.35941 3.36017 3.37621 3.37672 3.38802 3.39703 3.40237 3.40699 3.41326 3.42471 3.42776 3.43537 3.44423 3.44959 3.45218 3.45976 3.46034 3.46436 3.47013 3.48299 3.49142 3.49210 3.49997 3.50335 3.50975 3.51129 3.52405 3.52789 3.53463 3.53767 3.54621 3.55378 3.56166 3.56838 3.56939 3.58142 3.58600 3.59583 3.60588 3.60959 3.61933 3.62612 3.63222 3.64255 3.64657 3.67515 3.68648 3.76270 3.80312 3.83064 3.83765 3.84206 3.85717 3.85991 3.90174 3.90422 3.92985 3.94456 3.96210 3.97094 3.98735 3.99832 4.01026 4.02002 4.02394 4.03088 4.04936 4.06197 4.08062 4.09781 4.10459 4.11995 4.13191 4.14586 4.15299 4.16485 4.16893 4.18492 4.18955 4.19833 4.20246 4.21104 4.21539 4.22968 4.23222 4.23761 4.24573 4.25022 4.25413 4.28894 4.29115 4.29963 4.31262 4.32040 4.33446 4.34461 4.36325 4.37119 4.37891 4.38132 4.39507 4.40753 4.41238 4.41842 4.42747 4.43967 4.45898 4.48880 4.50782 4.63395 4.64191 4.64925 4.65603 4.66088 4.66242 4.67421 4.73910 4.74890 4.77073 4.77596 4.79006 4.80045 4.80840 4.81822 4.83718 4.84836 4.86508 4.87348 4.87937 4.88882 4.89686 4.91022 4.91761 4.92328 4.93202 4.94153 4.94904 4.96116 5.02455 5.03558 5.04451 5.04944 5.05621 5.05988 5.06444 5.07664 5.10694 5.12842 5.13683 5.15280 5.16136 5.16760 5.16845 5.18312 5.20385 5.20748 5.21187 5.21912 5.22567 5.23381 5.24125 5.24871 5.26552 5.27133 5.27233 5.27829 5.28463 5.29090 5.29816 5.30165 5.30530 5.31076 5.31763 5.32039 5.32217 5.32760 5.33878 5.34077 5.34798 5.36082 5.36229 5.36502 5.38119 5.38699 5.39258 5.39588 5.40113 5.41004 5.41613 5.41828 5.42226 5.42629 5.43406 5.44268 5.44475 5.44928 5.45270 5.45827 5.46247 5.46649 5.47134 5.48799 5.49237 5.50397 5.51334 5.51735 5.53105 5.55190 5.56168 5.56448 5.56836 5.57343 5.57556 5.58070 5.58826 5.59158 5.59310 5.59490 5.59585 5.60624 5.60923 5.61532 5.61767 5.62428 5.63212 5.63520 5.64329 5.64353 5.64922 5.65693 5.67017 5.68736 5.69932 5.70712 5.71625 5.72031 5.73487 5.74954 5.75302 5.75689 5.75977 5.77156 5.78393 5.80301 5.81762 5.83839 5.84522 5.84756 5.87503 5.89906 5.91523 5.92729 5.93612 5.94049 5.96963 5.97909 5.98236 5.99997 6.05762 6.93620 6.94782 6.95333 6.96606 6.97512 6.97913 6.98761 6.99144 6.99709 7.00377 7.01219 7.01745 7.02473 7.02746 7.03200 7.03712 7.04246 7.05337 7.06292 7.07175 7.08004 7.09011 7.09648 7.10938 7.11598 7.13606 7.14288 7.15410 7.16160 7.20285 14.35265 14.36895 14.37165 14.37339 14.37544 14.37803 14.38162 14.38428 14.38754 14.39046 14.39536 14.39966 14.40155 14.40296 14.40583 14.40932 14.41283 14.41721 14.41929 14.42292 14.43383 14.43589 14.44059 14.44298 14.44980 14.45100 14.45484 14.45970 14.46210 14.46309 14.46759 14.47269 14.48059 14.48700 14.48928 14.49047 14.49883 14.50627 14.50651 14.51796 14.51978 14.52569 14.53601 14.56715 14.64984 14.66678 14.67902 14.68095 14.68370 14.68800 14.69077 14.69638 14.70197 14.70275 14.71493 14.72473 14.72749 14.73597 14.76604 14.81905 15.05339 15.06329 15.06569 15.06877 15.07061 15.07157 15.07505 15.07880 15.08062 15.08290 15.08708 15.08880 15.09105 15.09670 15.09878 50.00877 50.02653 50.02856 50.03577 50.04253 50.05758 50.05986 50.06196 50.06843 50.07411 50.08790 50.09755 50.11040 50.12227 50.16650 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 -0.775949 0.423121 0.391577 -0.767388 0.303305 -0.845302 0.424616 0.485067 0.397272 -0.727437 0.314753 -0.770448 0.378579 -0.869633 0.407692 0.424079 -0.771902 0.382138 0.372581 -0.855418 0.411823 0.422838 -0.766253 0.306714 0.464027 -0.836484 0.418767 0.412386 -0.897079 0.486579 0.492600 -0.759092 0.321785 0.445859 -0.880659 0.432675 0.451335 -0.749815 0.453390 0.312257 -0.854223 0.390296 0.464201 0.444501 0.290269 -0.00000 1.1498 -1.4455 -2.7322 3.2979 -106.8952 -93.4281 -110.2436 1.2101 4.6101 9.3570 -3.3729 10.0942 -6.7213 1.2101 4.6101 9.3570 67.0181 -106.7057 -47.6559 -38.4177 -1.3983 -22.9468 11.1247 57.0299 32.6314 -1.1842 -3180.7785 -2383.1146 -1242.6007 -224.5262 -17.0816 62.9955 24.9078 82.1047 -2.6411 -875.1021 -754.3114 -586.3156 262.8828 41.6675 140.2103 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GRINYON LAMSABHI 18-Jul-2024 0 Single Point 15-agua/ CONF5 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2713103 RMSD=6.930e-09 Dipole=-0.8283008,0.2040416,-0.9776412 Quadrupole=-0.0761275,4.9876025,-4.911475,-5.2496762,0.4465467,-7.2444688 PG=C01 [X(H30O15)] 0 2.7999747558 3.5112109461 -1.3080264768 0 -1.1358527554 2.9893288343 0.6689178226 0 0.4277066142 2.0284277214 -0.3045711616 0 3.4014005606 -0.4084885572 0.4013737685 0 4.3636690399 -0.4610613198 0.457174627 0 2.5755662322 0.7666223963 -1.91977966 0 2.7210242163 1.7272319817 -1.7942644376 0 3.2034053572 0.0338277094 -0.4607313088 0 1.6303962177 0.637185981 -1.7112385949 0 -2.1132056131 2.9077130874 0.7291797023 0 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