Gaussian 16 GINC-CABRERA LAMSABHI Optimization 15-agua/ CONF173 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:.5084,4.1072,-.1923;-1.627,2.1672,1.7116;3.0597,2.842,-2.0776;.7968,-.6052,.4966;.2369,-.7144,1.2958;-1.7348,2.6523,-.0958;-.9384,3.2378,-.1813;.1973,-.1876,-.1621;-2.4774,3.163,-.4338;-1.339,1.946,2.616;-.431,2.3046,2.6528;2.3264,2.4764,-1.5736;1.987,1.7138,-2.0999;1.2895,.3482,-2.8909;.4224,.3584,-2.4329;1.7358,-.4219,-2.5232;-2.1277,-2.822,1.2281;-1.7673,-2.0827,1.7488;-1.3676,-3.431,1.0972;2.7097,1.2855,.9388;2.7098,1.7316,.0707;2.0533,.5638,.822;-2.5014,-1.8028,-1.1816;-2.3947,-2.1872,-.2686;-3.4442,-1.818,-1.3734;-.7066,-3.1296,-2.7773;-1.4047,-2.6836,-2.2548;-.8768,-4.0683,-2.6512;-.9479,.4051,-1.3638;-1.6179,-.3085,-1.3006;-1.3202,1.2155,-.9513;1.2165,3.0189,2.3127;1.753,3.4617,2.9772;1.8134,2.3607,1.871;.0171,-4.4869,.8041;.5208,-4.445,1.6221;.5451,-3.9545,.1637;1.3668,-2.8961,-.9414;.6834,-2.9159,-1.6422;1.1861,-2.0794,-.4337;-.9214,-.6889,2.6287;-.4633,-.8795,3.4532;.7935,3.8942,.7158;-1.1179,.2843,2.6473;1.1138,3.5892,-.756; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6372131/Gau-180096.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6372131/" chk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF173/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/ CONF173 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 2 2 3 4 4 4 4 5 6 6 6 8 10 10 11 12 12 12 13 14 14 15 17 17 17 18 19 20 20 20 23 23 23 23 26 26 26 29 29 32 32 32 35 35 37 38 38 41 41 7 43 45 6 10 12 5 8 22 40 41 7 9 31 29 11 44 32 13 21 45 14 15 16 29 18 19 24 41 35 21 22 34 24 25 27 30 27 28 39 30 31 33 34 43 36 37 38 39 40 42 44 1.6879 0.9754 0.976 1.8745 0.9746 0.962 0.982 0.9837 1.7468 1.786 1.7661 0.9922 0.9625 1.7228 1.7626 0.9769 1.6766 1.8277 0.9868 1.8455 1.8377 1.7254 0.9806 0.963 1.7387 0.9735 0.9828 1.6475 1.8526 1.7658 0.976 0.9825 1.6818 0.9963 0.9623 1.7693 1.74 0.9794 0.9624 1.8074 0.9808 0.9827 0.962 0.9922 1.8695 0.9616 0.986 1.7369 0.979 0.9785 0.9623 0.993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 43 5 5 5 8 8 22 2 2 2 7 7 9 2 2 11 3 3 3 13 13 21 13 13 15 18 18 19 21 21 22 24 24 24 25 25 27 27 27 28 8 8 8 15 15 30 11 11 11 33 33 34 19 19 36 37 37 39 5 5 5 18 18 42 1 1 1 1 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 12 12 12 12 12 12 14 14 14 17 17 17 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 38 38 38 41 41 41 41 41 41 43 43 45 45 8 22 40 22 40 40 7 9 31 9 31 31 11 44 44 13 21 45 21 45 45 15 16 16 19 24 24 22 34 34 25 27 30 27 30 30 28 39 39 15 30 31 30 31 31 33 34 43 34 43 43 36 37 37 39 40 40 18 42 44 42 44 44 32 97.5839 105.1893 103.9238 104.1597 109.4441 117.1602 106.2004 97.7292 119.5162 100.9309 121.3479 104.4272 106.0192 104.8441 116.985 103.0784 106.338 103.9222 106.0524 117.5055 120.3949 103.5762 118.5738 89.1422 97.7599 105.6966 103.8775 104.8065 104.6745 104.0739 103.3 101.5825 100.3352 106.3446 107.3027 109.8556 118.5941 119.8283 94.0906 104.3726 99.1622 99.7293 84.1523 98.9349 103.7301 123.9523 125.3704 108.3067 123.6439 111.4594 97.9288 106.1073 120.044 93.8115 104.0961 101.8214 104.3867 96.4823 95.2303 105.0302 85.9943 109.364 99.0925 118.3793 130.9861 105.7973 164.5001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 6 4 1 4 10 12 14 17 17 12 4 17 23 23 6 20 35 26 4 10 1 6 4 1 4 10 12 14 17 17 12 4 17 23 23 6 20 35 26 4 10 1 2 5 7 8 11 13 15 18 19 21 22 24 27 30 31 34 37 39 40 44 45 2 5 7 8 11 13 15 18 19 21 22 24 27 30 31 34 37 39 40 44 45 10 41 6 29 32 14 29 41 35 20 20 23 26 29 29 32 38 38 38 41 12 10 41 6 29 32 14 29 41 35 20 20 23 26 29 29 32 38 38 38 41 12 4 1 4 2 4 2 1 14 3 2 1 1 3 5 3 1 2 1 14 3 5 4 1 4 2 4 2 1 14 3 2 1 1 3 5 3 1 2 1 14 3 5 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 172.1206 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 171.9968 174.0547 182.6293 174.3062 174.5398 174.5271 175.0013 178.0116 169.0413 174.2768 178.602 174.6545 172.938 173.5898 172.9013 174.8931 184.4632 180.5268 175.7986 173.2875 168.4809 174.8917 176.2406 185.0778 168.272 181.3251 188.9097 183.4186 181.2322 174.271 182.3034 177.0138 175.1753 169.386 173.5124 177.4263 181.8091 172.5426 181.9535 178.6744 186.1262 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 43 43 43 45 45 45 7 7 7 43 43 43 7 45 5 5 8 8 40 40 5 5 5 22 22 22 40 40 40 5 5 8 8 22 22 8 8 8 22 22 22 40 40 40 7 7 9 9 31 31 2 2 2 7 7 7 9 9 9 2 2 2 44 44 44 2 2 2 11 11 11 3 3 21 21 45 45 3 3 13 13 45 45 13 13 13 16 16 16 18 18 18 19 19 19 18 18 24 24 19 19 19 24 24 24 21 21 21 22 22 22 24 24 25 25 30 30 24 24 24 25 25 25 27 27 27 27 27 28 28 11 33 34 19 19 36 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 32 32 32 35 35 35 35 6 6 6 6 6 6 12 12 12 12 12 12 43 43 20 20 20 20 20 20 29 29 29 29 29 29 29 29 29 38 38 38 38 38 38 41 41 41 41 41 41 41 41 41 10 10 10 10 10 10 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 41 41 41 41 41 41 14 14 14 14 14 14 20 20 20 20 20 20 29 29 29 29 29 29 23 23 23 23 23 23 35 35 35 35 41 41 41 41 41 41 32 32 32 32 32 32 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 38 38 38 38 43 43 43 38 38 38 38 2 9 31 2 9 31 3 13 21 3 13 21 32 32 21 34 21 34 21 34 15 30 31 15 30 31 15 30 31 37 39 37 39 37 39 18 42 44 18 42 44 18 42 44 11 44 11 44 11 44 8 15 30 8 15 30 8 15 30 33 34 43 33 34 43 5 18 42 5 18 42 15 16 15 16 15 16 22 34 22 34 22 34 8 30 31 8 30 31 25 27 30 25 27 30 36 37 36 37 5 42 44 5 42 44 11 33 43 11 33 43 28 39 28 39 28 39 8 15 31 8 15 31 8 15 31 37 40 37 40 1 1 1 39 40 39 40 5.5958 132.9134 -101.2157 111.5 -121.1824 4.6885 150.871 14.3865 -88.952 -108.9579 114.5577 11.2191 47.2044 -60.5737 -140.6784 -37.0978 -29.5593 74.0212 78.2578 -178.1616 -178.8175 -55.2054 55.9645 64.5567 -171.8312 -60.6613 -59.3328 64.2793 175.4492 -3.0388 94.789 -113.0088 -15.181 133.3196 -128.8526 74.2541 -166.4636 -56.6187 -175.1545 -55.8722 53.9727 -30.3213 88.961 -161.1941 -12.1265 -118.0116 -127.1984 126.9165 94.9618 -10.9232 -32.3511 -120.8939 70.9959 72.0962 -16.4466 175.4432 -170.7845 100.6727 -67.4375 145.7381 -83.0503 12.4076 -105.8971 25.3145 120.7724 55.9838 -34.4803 168.2889 -51.7528 -142.217 60.5522 -159.9325 93.8916 75.2458 -30.93 -19.3787 -125.5546 -142.0475 116.3941 -24.9466 -126.505 93.6188 -7.9396 -72.297 -166.745 28.119 34.3688 -60.0792 134.7848 -116.03 115.7885 15.7144 134.6862 6.5046 -93.5695 37.1943 -70.987 146.3146 38.1333 52.3048 -56.4876 149.1191 -55.4011 -164.1935 41.4131 108.1523 -112.0943 9.8884 2.8735 142.627 -95.3904 53.032 -48.5157 -68.0356 -169.5833 164.5158 62.9681 27.5048 112.4879 -79.2231 153.2399 -121.777 46.5119 -80.9494 4.0338 172.3227 66.072 -29.6354 -39.6555 -135.3628 -58.6261 164.7591 53.6748 -64.0155 41.5103 -171.1599 -65.6341 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1446.8027341379 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 8.93D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Berny optimization. local minimum Step number 28 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00160 0.00200 0.00261 0.00276 0.00293 0.00336 0.00361 0.00386 0.00430 0.00477 0.00496 0.00515 0.00617 0.00704 0.00729 0.00765 0.00882 0.01001 0.01066 0.01203 0.01210 0.01493 0.01634 0.01722 0.01948 0.02170 0.02374 0.02471 0.02592 0.02801 0.02943 0.03055 0.03259 0.03295 0.03358 0.03508 0.03563 0.03729 0.03871 0.03936 0.04024 0.04140 0.04262 0.04284 0.04361 0.04372 0.04458 0.04562 0.04634 0.04729 0.04872 0.04918 0.05052 0.05101 0.05154 0.05238 0.05384 0.05419 0.05461 0.05586 0.05667 0.05732 0.05747 0.05873 0.05913 0.06024 0.06148 0.06200 0.06260 0.06301 0.06398 0.06505 0.06542 0.06670 0.06704 0.06820 0.06868 0.06916 0.06924 0.07048 0.07080 0.07319 0.07437 0.07540 0.07575 0.07720 0.07973 0.08007 0.08165 0.08288 0.08633 0.08870 0.09284 0.09573 0.10095 0.10338 0.10450 0.11741 0.37191 0.39691 0.41371 0.41746 0.43635 0.44574 0.45978 0.46542 0.46864 0.47586 0.48378 0.48666 0.48881 0.49027 0.49467 0.49877 0.50337 0.50448 0.50808 0.51151 0.51579 0.53176 0.54919 0.54952 0.54982 0.54999 0.55040 0.55049 0.55157 0.63812 -1.27700003e-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 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 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 3.27468 1.84873 1.85036 3.50494 1.84854 1.82349 1.85302 1.86062 3.34549 3.39378 3.42306 1.87158 1.82348 3.33319 3.36972 1.85193 3.26188 3.43324 1.86479 3.49603 3.46405 3.33146 1.85663 1.82677 3.33018 1.84772 1.85676 3.22299 3.45274 3.40420 1.84902 1.86051 3.26934 1.87552 1.82297 3.37651 3.36821 1.85558 1.82366 3.43430 1.85288 1.85585 1.82317 1.87211 3.50675 1.82390 1.86375 3.36394 1.85459 1.85497 1.82345 1.87213 1.73797 1.88427 1.81992 1.81945 1.90175 2.05880 1.87037 1.67542 2.09039 1.72947 2.17289 1.73166 1.85917 1.81680 2.09525 1.80947 1.94093 1.84241 1.85376 2.12714 2.10344 1.77027 2.07188 1.50607 1.72706 1.93788 1.81625 1.83787 1.88261 1.82607 1.80403 1.78715 1.76842 1.86376 1.93982 1.86637 2.11485 2.15270 1.49809 1.83327 1.76221 1.88928 1.39731 1.78569 1.85490 2.14823 2.20685 1.87959 2.18266 1.93067 1.62092 1.86006 2.16364 1.62719 1.91781 1.77296 1.83462 1.72362 1.66893 1.83102 1.46474 2.05693 1.68593 2.07910 2.23851 1.85357 2.90698 3.03362 2.96320 2.99494 3.22596 3.06228 3.02206 3.05412 3.10127 3.11459 2.95023 3.06401 3.08824 3.00829 2.99415 3.01851 2.97619 3.04316 3.17874 3.14503 3.05823 3.06493 2.93918 3.01359 3.05660 3.19843 3.01650 3.15731 3.26459 3.17462 3.21252 3.01480 3.17374 3.06131 3.07918 2.97840 3.01993 3.05379 3.21453 3.05168 3.19877 3.14129 3.21370 0.00548 2.27372 -1.74455 1.87594 -2.13901 0.12591 2.47976 0.10652 -1.63660 -1.99167 1.91828 0.17516 1.00748 -0.93761 -2.52032 -0.68927 -0.57061 1.26044 1.29070 3.12175 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0.00053 -0.00030 0.00045 0.00046 -0.00029 0.00026 0.00013 -0.00047 0.00008 -0.00005 0.00018 -0.00008 -0.00017 -0.00024 -0.00026 -0.00033 0.00018 0.00011 -0.00007 -0.00026 0.00008 -0.00004 -0.00023 0.00011 -0.00016 -0.00035 -0.00001 0.00057 0.00067 0.00053 0.00063 0.00031 0.00041 0.00003 0.00006 -0.00008 -0.00005 -0.00003 -0.00017 -0.00003 -0.00001 -0.00015 0.00027 -0.00008 0.00017 -0.00018 0.00026 -0.00009 0.00009 -0.00050 0.00041 -0.00022 -0.00081 0.00009 -0.00018 -0.00077 0.00014 -0.00014 -0.00020 -0.00021 0.00023 0.00016 0.00015 0.00039 0.00027 0.00026 0.00015 0.00002 0.00002 0.00014 0.00019 -0.00045 -0.00040 -0.00049 -0.00044 -0.00005 -0.00016 0.00023 0.00012 0.00004 -0.00007 0.00005 -0.00013 0.00091 -0.00025 -0.00043 0.00061 0.00010 -0.00018 -0.00018 0.00001 -0.00027 -0.00027 -0.00006 -0.00003 0.00009 0.00013 -0.00001 -0.00000 -0.00017 -0.00024 -0.00023 -0.00040 -0.00022 -0.00020 -0.00006 -0.00023 -0.00021 -0.00008 -0.00026 0.00037 -0.00054 0.00010 -0.00041 0.00023 0.00024 0.00054 -0.00051 0.00014 0.00043 -0.00061 0.00024 0.00053 -0.00052 -0.00056 -0.00072 -0.00038 -0.00054 0.00013 0.00020 0.00010 -0.00002 -0.00003 -0.00002 -0.00002 3.27495 1.84873 1.85036 3.50477 1.84856 1.82350 1.85301 1.86060 3.34541 3.39354 3.42325 1.87157 1.82349 3.33315 3.36964 1.85194 3.26220 3.43306 1.86478 3.49594 3.46430 3.33174 1.85666 1.82678 3.33001 1.84771 1.85678 3.22341 3.45290 3.40409 1.84904 1.86053 3.26936 1.87547 1.82297 3.37643 3.36842 1.85559 1.82367 3.43479 1.85287 1.85586 1.82318 1.87213 3.50686 1.82391 1.86382 3.36351 1.85458 1.85501 1.82347 1.87210 1.73781 1.88459 1.81985 1.81939 1.90173 2.05859 1.87040 1.67576 2.09039 1.72932 2.17354 1.73096 1.85914 1.81689 2.09531 1.80948 1.94122 1.84259 1.85375 2.12753 2.10318 1.77038 2.07168 1.50616 1.72718 1.93754 1.81627 1.83787 1.88272 1.82627 1.80405 1.78709 1.76848 1.86382 1.93982 1.86623 2.11494 2.15257 1.49818 1.83332 1.76201 1.88869 1.39754 1.78568 1.85548 2.14804 2.20666 1.87968 2.18265 1.93064 1.62078 1.86009 2.16376 1.62721 1.91784 1.77277 1.83466 1.72369 1.66905 1.83097 1.46494 2.05684 1.68571 2.07904 2.23860 1.85359 2.90732 3.03391 2.96301 2.99474 3.22604 3.06213 3.02166 3.05440 3.10118 3.11446 2.95050 3.06388 3.08798 3.00813 2.99431 3.01840 2.97610 3.04339 3.17870 3.14483 3.05833 3.06475 2.93919 3.01304 3.05687 3.19818 3.01663 3.15728 3.26469 3.17463 3.21278 3.01492 3.17366 3.06130 3.07945 2.97825 3.01988 3.05379 3.21424 3.05182 3.19888 3.14152 3.21391 0.00526 2.27424 -1.74402 1.87564 -2.13856 0.12637 2.47947 0.10678 -1.63647 -1.99215 1.91835 0.17510 1.00766 -0.93769 -2.52049 -0.68951 -0.57087 1.26011 1.29088 3.12186 -3.08222 -0.95347 1.01773 1.15614 -2.99829 -1.02709 -0.99072 1.13803 3.10923 -0.03815 1.70975 -1.94094 -0.19303 2.35964 -2.17564 1.27029 -2.90412 -0.96674 -3.07891 -0.97014 0.96724 -0.50476 1.60402 -2.74179 -0.13542 -2.04274 -2.14738 2.22848 1.69895 -0.20837 -0.54751 -2.03202 1.34048 1.21308 -0.27142 3.10108 -2.99681 1.80187 -1.10881 2.51266 -1.48270 0.14952 -1.76164 0.52618 2.15840 1.00140 -0.48353 3.10819 -0.93368 -2.41862 1.17310 -2.69025 1.71077 1.33909 -0.54306 -0.23333 -2.11549 -2.49577 1.99550 -0.44460 -2.23652 1.61931 -0.17261 -1.30528 -2.98723 0.46092 0.66345 -1.01851 2.42965 -2.04336 1.88429 0.30455 2.30533 -0.05021 -1.62995 0.77745 -1.16074 2.75012 0.81193 0.89023 -1.17022 2.51005 -1.03726 -3.09771 0.58256 1.82847 -1.98026 0.21931 -0.01160 2.46286 -1.62076 1.31285 -0.64219 -0.92655 -2.88159 -3.12671 1.20144 0.44468 1.87248 -1.48999 2.63647 -2.21891 0.70180 -1.47662 -0.04881 2.87190 1.00243 -0.69488 -0.90333 -2.60063 -1.09952 2.79862 0.83521 -1.15899 0.68452 3.13928 -1.30040 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000005 0.001425 0.000347 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.316408e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 2 2 3 4 4 4 4 5 6 6 6 8 10 10 11 12 12 12 13 14 14 15 17 17 17 18 19 20 20 20 23 23 23 23 26 26 26 29 29 32 32 32 35 35 37 38 38 41 41 7 43 45 6 10 12 5 8 22 40 41 7 9 31 29 11 44 32 13 21 45 14 15 16 29 18 19 24 41 35 21 22 34 24 25 27 30 27 28 39 30 31 33 34 43 36 37 38 39 40 42 44 1.7329 0.9783 0.9792 1.8547 0.9782 0.9649 0.9806 0.9846 1.7704 1.7959 1.8114 0.9904 0.9649 1.7638 1.7832 0.98 1.7261 1.8168 0.9868 1.85 1.8331 1.7629 0.9825 0.9667 1.7623 0.9778 0.9826 1.7055 1.8271 1.8014 0.9785 0.9845 1.7301 0.9925 0.9647 1.7868 1.7824 0.9819 0.965 1.8174 0.9805 0.9821 0.9648 0.9907 1.8557 0.9652 0.9863 1.7801 0.9814 0.9816 0.9649 0.9907 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 43 5 5 5 8 8 22 2 2 2 7 7 9 2 2 11 3 3 3 13 13 21 13 13 15 18 18 19 21 21 22 24 24 24 25 25 27 27 27 28 8 8 8 15 15 30 11 11 11 33 33 34 19 19 36 37 37 39 5 5 5 18 18 42 1 1 1 1 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 12 12 12 12 12 12 14 14 14 17 17 17 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 38 38 38 41 41 41 41 41 41 43 43 45 45 8 22 40 22 40 40 7 9 31 9 31 31 11 44 44 13 21 45 21 45 45 15 16 16 19 24 24 22 34 34 25 27 30 27 30 30 28 39 39 15 30 31 30 31 31 33 34 43 34 43 43 36 37 37 39 40 40 18 42 44 42 44 44 32 99.5784 107.961 104.2735 104.2468 108.9622 117.9605 107.1641 95.9946 119.7708 99.0913 124.4972 99.2169 106.5227 104.0951 120.0488 103.6751 111.2069 105.5625 106.2128 121.876 120.518 101.4289 118.7099 86.2913 98.953 111.0322 104.0633 105.3023 107.8657 104.6262 103.3633 102.3961 101.3228 106.7856 111.1437 106.9352 121.172 123.3404 85.8341 105.0385 100.9671 108.248 80.0599 102.3125 106.278 123.0844 126.443 107.6924 125.0574 110.6193 92.8717 106.5736 123.9675 93.2309 109.8827 101.5834 105.1158 98.7563 95.6228 104.9099 83.9236 117.8534 96.5964 119.1235 128.257 106.202 166.5576 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 4 1 4 10 12 14 17 17 12 4 17 23 23 6 20 35 26 4 10 1 6 4 1 4 10 12 14 17 17 12 4 17 23 23 6 20 35 26 4 10 2 5 7 8 11 13 15 18 19 21 22 24 27 30 31 34 37 39 40 44 45 2 5 7 8 11 13 15 18 19 21 22 24 27 30 31 34 37 39 40 44 10 41 6 29 32 14 29 41 35 20 20 23 26 29 29 32 38 38 38 41 12 10 41 6 29 32 14 29 41 35 20 20 23 26 29 29 32 38 38 38 41 4 1 4 2 4 2 1 14 3 2 1 1 3 5 3 1 2 1 14 3 5 4 1 4 2 4 2 1 14 3 2 1 1 3 5 3 1 2 1 14 3 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 173.8137 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 169.7791 171.5974 184.8337 175.4558 173.1512 174.9881 177.6899 178.453 169.036 175.5547 176.9434 172.3625 171.5523 172.9479 170.523 174.3599 182.1286 180.197 175.2235 175.6073 168.4028 172.666 175.1301 183.2568 172.8326 180.9006 187.0472 181.8922 184.0636 172.7355 181.842 175.4002 176.4239 170.6495 173.0291 174.9691 184.1787 174.8483 183.2763 179.9828 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 43 43 43 45 45 45 7 7 7 43 43 43 7 45 5 5 8 8 40 40 5 5 5 22 22 22 40 40 40 5 5 8 8 22 22 8 8 8 22 22 22 40 40 40 7 7 9 9 31 31 2 2 2 7 7 7 9 9 9 2 2 2 44 44 44 2 2 2 11 11 11 3 3 21 21 45 45 3 3 13 13 45 45 13 13 13 16 16 16 18 18 18 19 19 19 18 18 24 24 19 19 19 24 24 24 21 21 21 22 22 22 24 24 25 25 30 30 24 24 24 25 25 25 27 27 27 27 27 28 28 11 33 34 19 19 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 32 32 32 35 35 35 6 6 6 6 6 6 12 12 12 12 12 12 43 43 20 20 20 20 20 20 29 29 29 29 29 29 29 29 29 38 38 38 38 38 38 41 41 41 41 41 41 41 41 41 10 10 10 10 10 10 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 41 41 41 41 41 41 14 14 14 14 14 14 20 20 20 20 20 20 29 29 29 29 29 29 23 23 23 23 23 23 35 35 35 35 41 41 41 41 41 41 32 32 32 32 32 32 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 38 38 38 38 43 43 43 38 38 38 2 9 31 2 9 31 3 13 21 3 13 21 32 32 21 34 21 34 21 34 15 30 31 15 30 31 15 30 31 37 39 37 39 37 39 18 42 44 18 42 44 18 42 44 11 44 11 44 11 44 8 15 30 8 15 30 8 15 30 33 34 43 33 34 43 5 18 42 5 18 42 15 16 15 16 15 16 22 34 22 34 22 34 8 30 31 8 30 31 25 27 30 25 27 30 36 37 36 37 5 42 44 5 42 44 11 33 43 11 33 43 28 39 28 39 28 39 8 15 31 8 15 31 8 15 31 37 40 37 40 1 1 1 39 40 39 0.3141 130.2746 -99.9554 107.4835 -122.556 7.214 142.0796 6.1032 -93.7702 -114.1145 109.9091 10.0356 57.7245 -53.7213 -144.4036 -39.492 -32.6936 72.218 73.9518 178.8634 -176.5939 -54.6151 58.3071 66.2447 -171.7765 -58.8543 -56.7548 65.2241 178.1462 -2.2185 97.9234 -111.2379 -11.0961 135.1796 -124.6786 72.7803 -166.3972 -55.3859 -176.4057 -55.5832 55.4281 -28.9184 91.9041 -157.0847 -7.7747 -117.0361 -123.0458 127.6928 97.3277 -11.9337 -31.3752 -116.3972 76.7806 69.5173 -15.5047 177.6731 -171.6942 103.2837 -63.5384 143.9728 -84.9408 8.5793 -100.948 30.1383 123.6584 57.3536 -27.7197 178.0709 -53.5044 -138.5777 67.2129 -154.148 98.009 76.7504 -31.0926 -13.3408 -121.1838 -142.9938 114.3428 -25.4869 -128.1502 92.7773 -9.8861 -74.7899 -171.1486 26.3565 38.0269 -58.3317 139.1734 -117.0812 107.9719 17.4598 132.0852 -2.8616 -93.3737 44.5479 -66.504 157.5646 46.5127 51.007 -67.0488 143.8249 -59.4169 -177.4727 33.401 104.7761 -113.4494 12.5688 -0.6511 141.1235 -92.8584 75.2358 -36.8162 -53.0566 -165.1087 -179.1236 68.8244 25.4642 107.2546 -85.3411 151.0505 -127.1591 40.2452 -84.6173 -2.8269 164.5774 57.4666 -39.7723 -51.7351 -148.974 -63.0058 160.3381 47.8485 -66.4041 39.2217 179.8682 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0488900680 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 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AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.9505,.613,.8697;1.9537,-2.0877,1.3293;3.0698,3.4664,-.79;-.2801,-.1008,-1.1224;-.3911,-1.0744,-1.0858;2.0857,-.598,2.4263;2.8061,-.1149,1.9482;-.1704,.1661,-.181;2.3434,-.6249,3.3558;1.9839,-2.7404,.6013;2.5929,-2.3333,-.0497;2.6347,2.6334,-.5712;1.7044,2.8623,-.3347;.0182,3.0661,.1378;-.0805,2.2672,.7009;-.5735,2.9019,-.6088;-2.955,-2.2316,.322;-2.0668,-2.4714,-.0092;-3.3895,-1.7575,-.4208;2.1098,.5135,-2.3423;2.376,1.3054,-1.833;1.2382,.2744,-1.952;-2.6132,-.3009,2.1712;-2.7595,-1.0471,1.5334;-2.9158,-.6085,3.034;-3.3797,2.095,1.0311;-3.1826,1.2499,1.4905;-4.3429,2.1545,1.0186;-.1415,.7069,1.5179;-.9696,.3214,1.8742;.6115,.2408,1.9424;3.6664,-1.3464,-1.1334;4.3437,-1.7058,-1.7188;3.1288,-.716,-1.6766;-4.204,-.7826,-1.698;-4.0746,-1.1971,-2.5599;-3.6432,.0285,-1.7158;-2.5561,1.4291,-1.5563;-2.8113,1.7141,-.6526;-1.7374,.9018,-1.433;-.4075,-2.8396,-.6796;-.3234,-3.47,-1.4052;4.0001,-.0871,.1882;.4589,-2.8538,-.1992;3.5066,1.3593,.4171; 0.3632279 0.2153332 0.1899322 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 524 524 524 524 524 MxSgAt= 45 MxSgA2= 45. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 1.02D-04 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 524 524 524 524 524 MxSgAt= 45 MxSgA2= 45. 1 1.24316473e+00 -1.13072010e+00 3.80491668e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 1 1 -0.001158756 0.002262433 -0.000814031 -0.001129675 0.001192826 -0.003533468 0.002183798 0.001368596 -0.001547816 0.001849447 -0.001060216 -0.000401520 -0.000697523 -0.000079381 0.000656526 -0.000322429 -0.001027583 0.001782217 0.000028420 0.000500115 -0.000123302 -0.000612961 0.000448014 -0.001178694 -0.002335243 0.001136134 -0.000832283 -0.001772928 -0.000412248 0.002143942 0.002839741 0.001580336 -0.000211271 -0.001179495 0.000948871 0.002542253 -0.000102166 -0.000698490 -0.000810722 0.000798856 0.001272805 -0.002633017 -0.002706466 0.000000180 0.001879776 0.001827063 -0.003026469 0.000627144 -0.002026616 -0.001017472 0.000341021 0.001382504 0.002781942 0.002130113 0.001050808 -0.001379388 -0.000139284 0.002572715 0.000021423 0.001889725 -0.000035632 0.001538912 -0.002690157 -0.001759379 -0.002242881 -0.000491266 0.001008758 0.000225787 -0.000879651 -0.000603762 -0.000122579 0.000056856 -0.002628411 0.000014579 -0.000975792 0.002512160 0.000960256 -0.001973207 -0.002328263 0.001908794 0.001754140 -0.000496966 -0.003207760 -0.000597028 0.001654706 0.000199426 -0.001430929 -0.000958211 -0.000854577 -0.000236133 -0.000803992 0.000485145 0.000552941 -0.002694353 0.000616724 -0.000568893 0.001320312 0.001375980 0.002116883 0.000906744 -0.000100250 -0.000083516 -0.002508069 -0.001580229 -0.001142896 0.001857115 -0.000791017 0.003567622 0.001195730 0.000654426 -0.001025159 0.002480956 -0.002135758 -0.000596819 -0.001183029 0.000153119 -0.001864735 -0.000247728 0.003224175 0.001571792 -0.001297345 -0.001870403 -0.001568241 0.000907783 -0.001037285 0.002785022 0.000714146 -0.000880574 0.003185191 0.000088528 0.000198930 0.000384466 0.002409108 -0.001545370 -0.001617797 0.003567622 0.001564199 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1147.22751456902 -1147.22751504751 -0.000000478487 -1147.22751504414 0.000000003371 -1147.22751505506 -0.000000010921 -1147.22751505514 -0.000000000083 -1147.22751506 5 1.143313602259e+03 -5.595488967819e+03 1.863257049555e+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) PT35866.700S Thu Jul 18 18:08:03 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 -0.726804 0.351535 0.347903 -0.830234 0.451730 -0.779700 0.425271 0.428387 0.342120 -0.699096 0.362987 -0.792701 0.423995 -0.650691 0.373780 0.285897 -0.771872 0.398221 0.408891 -0.777752 0.385477 0.407104 -0.783288 0.417076 0.345025 -0.735308 0.427899 0.312015 -0.890290 0.447137 0.442622 -0.779657 0.341828 0.416232 -0.746377 0.308114 0.420615 -0.801597 0.400832 0.380371 -0.818002 0.324668 0.364684 0.453435 0.387516 -0.00000 -19.12868 -19.12835 -19.12829 -19.12714 -19.12674 -19.12297 -19.12257 -19.12169 -19.11779 -19.11768 -19.11567 -19.11488 -19.11355 -19.11154 -19.11075 -1.02926 -1.02371 -1.02083 -1.01933 -1.01691 -1.01323 -1.01254 -1.00977 -1.00768 -1.00044 -0.99723 -0.99581 -0.99245 -0.99160 -0.98755 -0.54728 -0.54050 -0.53984 -0.53869 -0.53819 -0.53346 -0.53160 -0.52963 -0.52803 -0.52714 -0.52514 -0.52316 -0.52218 -0.52043 -0.51895 -0.44325 -0.43851 -0.43525 -0.42316 -0.42103 -0.41372 -0.40481 -0.39923 -0.39526 -0.39083 -0.38825 -0.38259 -0.37736 -0.37517 -0.36204 -0.32999 -0.32950 -0.32844 -0.32704 -0.32595 -0.32429 -0.32188 -0.32124 -0.32080 -0.31985 -0.31881 -0.31614 -0.31550 -0.31336 -0.31095 -0.00155 0.02337 0.03375 0.04089 0.05502 0.05913 0.06266 0.07551 0.08573 0.09137 0.10045 0.10459 0.10657 0.11264 0.11457 0.12146 0.12824 0.13179 0.13672 0.13928 0.14306 0.14651 0.15235 0.15496 0.15938 0.16413 0.16619 0.17323 0.17759 0.18204 0.18410 0.18729 0.19127 0.19794 0.20346 0.20771 0.20867 0.21402 0.21604 0.22158 0.22366 0.22390 0.22970 0.23674 0.23828 0.24093 0.24648 0.25037 0.25274 0.25548 0.25999 0.26510 0.26959 0.27391 0.27586 0.27870 0.28128 0.28600 0.28951 0.29171 0.29317 0.29535 0.29940 0.30048 0.30412 0.30688 0.31219 0.31512 0.32043 0.32384 0.33043 0.34342 0.35271 0.35404 0.36917 0.39657 0.40712 0.41101 0.42472 0.42604 0.44653 0.45216 0.45714 0.46472 0.47585 0.48824 0.49344 0.50301 0.50765 0.51057 0.52689 0.53392 0.53886 0.54178 0.54947 0.55149 0.56322 0.56712 0.57311 0.58179 0.59205 0.59478 0.60112 0.60268 0.60648 0.61894 0.62294 0.63730 0.64727 0.65404 0.65788 0.66303 0.66985 0.67674 0.68508 0.69230 0.69768 0.71221 0.73356 0.73724 0.93307 0.94349 0.95385 0.96741 0.97504 0.98023 0.98789 0.99381 0.99731 1.00389 1.00692 1.01623 1.01802 1.02496 1.03294 1.03771 1.04520 1.05084 1.06000 1.06485 1.06673 1.07024 1.07495 1.07809 1.08398 1.08641 1.09182 1.09685 1.10225 1.10401 1.10813 1.10966 1.11442 1.11963 1.12213 1.13096 1.13277 1.14139 1.14634 1.16248 1.16648 1.17121 1.18705 1.21255 1.22643 1.24434 1.25793 1.26331 1.27250 1.28393 1.29161 1.29696 1.30693 1.30857 1.31217 1.31451 1.32242 1.32486 1.34262 1.34303 1.34868 1.35269 1.35504 1.36420 1.37378 1.38188 1.38932 1.39935 1.40732 1.41610 1.41941 1.43698 1.43776 1.44029 1.44935 1.46562 1.46722 1.47629 1.48923 1.49400 1.51353 1.51740 1.52974 1.53723 1.54779 1.56040 1.56482 1.56724 1.56874 1.58936 1.59233 1.60229 1.61690 1.62509 1.63181 1.64514 1.65767 1.66008 1.67313 1.67995 1.69656 1.70258 1.70574 1.71305 1.71941 1.73001 1.74652 1.76027 1.76372 1.77237 1.77244 1.78005 1.79211 1.80522 1.81292 1.82086 1.82469 1.85045 1.86583 1.89297 2.03312 2.03804 2.04168 2.04700 2.04976 2.05278 2.06113 2.09252 2.19995 2.21864 2.23155 2.23657 2.24390 2.28744 2.29069 2.30823 2.32807 2.34414 2.34712 2.35497 2.36582 2.38134 2.39239 2.40747 2.42321 2.43924 2.45415 2.46510 2.47231 2.52205 2.54843 2.56573 2.56917 2.58012 2.59061 2.59783 2.61202 2.64956 2.67251 2.68658 2.69513 2.71088 2.71978 2.73802 2.74230 2.75456 2.76027 2.76300 2.77247 2.78912 2.79711 2.81161 2.82317 2.82724 2.84499 2.85933 2.86889 2.89838 2.91023 2.91962 3.07322 3.07642 3.07867 3.08246 3.08977 3.09232 3.09485 3.09960 3.10372 3.10692 3.11049 3.11564 3.12076 3.12439 3.12819 3.13408 3.14283 3.14440 3.14638 3.15085 3.16218 3.16429 3.17104 3.17511 3.17733 3.18372 3.18694 3.19279 3.19927 3.20712 3.29018 3.30613 3.31002 3.31223 3.31608 3.32033 3.32304 3.32660 3.34524 3.34856 3.35829 3.36239 3.37027 3.38412 3.39043 3.67947 3.69561 3.70267 3.71129 3.71282 3.71659 3.73640 3.73987 3.74455 3.75212 3.75895 3.76541 3.76733 3.77383 3.79809 3.90370 3.91642 3.92243 3.92457 3.92707 3.93168 3.93383 3.93636 3.94335 3.94963 3.95485 3.96094 3.98009 3.99790 4.01353 5.00534 5.01158 5.01449 5.02355 5.02499 5.02989 5.03238 5.03468 5.04526 5.04901 5.05961 5.06470 5.07903 5.10674 5.23897 5.37012 5.40089 5.40765 5.41534 5.43733 5.44143 5.45008 5.45698 5.46969 5.47799 5.47863 5.48550 5.50318 5.52858 5.55115 5.64870 5.66257 5.66844 5.67074 5.67637 5.68189 5.68506 5.69108 5.70122 5.72433 5.74070 5.76339 5.76740 5.77275 5.80526 49.87902 49.88590 49.90111 49.90415 49.91553 49.92211 49.92561 49.93391 49.93477 49.94185 49.94987 49.96040 49.97329 49.98035 49.99362 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 -0.736585 0.362907 0.351511 -0.784837 0.423830 -0.773968 0.414458 0.401760 0.348085 -0.718605 0.368484 -0.780477 0.412879 -0.649185 0.369133 0.283719 -0.767659 0.404429 0.395758 -0.777391 0.381530 0.404279 -0.774557 0.407900 0.349747 -0.737580 0.410276 0.323594 -0.876224 0.436195 0.445876 -0.770258 0.351439 0.404185 -0.747605 0.317301 0.409190 -0.777067 0.398156 0.368900 -0.795753 0.333568 0.364470 0.432836 0.391356 -0.00000 9.80773611e-01 -1.03840523e+00 5.37267992e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4929 -2.6394 1.3656 3.8789 -105.1154 -112.1825 -87.9246 2.3899 -11.6440 7.8767 -3.3746 -10.4417 13.8162 2.3899 -11.6440 7.8767 34.7160 8.9298 86.8848 54.7458 26.3531 -2.1447 -16.8728 -58.6973 -68.8557 -13.1078 -4326.4533 -2123.2922 -1078.4607 -303.3397 -452.3516 191.3210 56.2505 83.9433 39.8826 -995.3380 -719.4931 -519.9695 96.8775 -57.2642 44.4564 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1147.2275151 7.727E-9 1.258E-5 4.7330907,-6.0484868,1.315396,4.5130861,12.0726125,-1.3996116 C01 [X(H30O15)] -0.7067339 1.0577566 0.8429338 0.000005016 -0.000011493 -0.000009840 0.000018562 -0.000003088 0.000009695 -0.000017153 0.000009347 -0.000003792 -0.000000751 0.000011957 0.000007300 0.000010350 0.000006843 -0.000002966 -0.000022377 0.000009843 0.000010660 -0.000010524 0.000002280 0.000016605 0.000005742 -0.000008365 -0.000007290 0.000003688 -0.000001355 -0.000001594 0.000014951 0.000003225 -0.000006339 -0.000003555 0.000000138 0.000003181 0.000010165 -0.000024885 -0.000034913 -0.000011158 0.000025907 0.000006644 -0.000011844 -0.000022738 -0.000005174 -0.000011862 0.000007263 0.000004458 -0.000008197 0.000012396 -0.000013987 0.000008889 -0.000000349 0.000005215 -0.000002944 -0.000015571 -0.000000969 0.000013590 -0.000001741 0.000013077 -0.000005416 0.000002761 -0.000021550 0.000004286 -0.000001847 0.000014201 0.000001566 0.000002610 -0.000007725 -0.000011405 -0.000007435 0.000013311 0.000003112 0.000006780 -0.000006869 0.000001060 0.000000170 0.000012550 -0.000059770 -0.000000930 -0.000015313 0.000018499 -0.000003966 0.000009938 0.000014530 0.000007433 0.000005140 0.000009643 0.000013166 0.000008749 -0.000008175 0.000003385 0.000010737 -0.000009359 -0.000013937 0.000001185 -0.000001532 0.000011614 0.000010585 0.000010575 -0.000003862 -0.000006483 0.000011842 -0.000000392 -0.000019538 0.000006770 -0.000003976 0.000012719 0.000005073 -0.000001271 -0.000008916 0.000005515 0.000013906 -0.000007518 -0.000004350 -0.000019097 -0.000009952 0.000003714 -0.000000022 0.000010142 -0.000010111 0.000002006 0.000000900 0.000007896 0.000021783 0.000029974 0.000015441 -0.000013652 -0.000009544 -0.000000441 -0.000012466 -0.000010743 0.000018002 -0.000027532 -0.000012907 -0.000017552 0.000025159 0.000006954 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:.5236,4.0479,-.2331;-1.6379,2.1814,1.5935;3.0656,2.8178,-2.1557;.8297,-.6068,.5518;.3091,-.7372,1.3724;-1.8248,2.6878,-.1809;-1.0145,3.2505,-.2692;.188,-.2125,-.0822;-2.5598,3.2091,-.526;-1.3254,1.9699,2.496;-.4325,2.3721,2.5322;2.3782,2.4374,-1.5954;2.0588,1.6286,-2.0618;1.3428,.1678,-2.7411;.463,.2121,-2.3059;1.7504,-.6248,-2.3667;-2.0595,-2.8066,1.3231;-1.6756,-2.0664,1.8339;-1.3131,-3.4248,1.1617;2.7388,1.3328,.965;2.75,1.767,.0883;2.0816,.6086,.8519;-2.621,-1.8603,-1.1372;-2.4724,-2.2167,-.223;-3.5704,-1.9035,-1.3022;-.7072,-2.8436,-2.8689;-1.4486,-2.5496,-2.2961;-.9047,-3.764,-3.0814;-.9836,.3402,-1.3077;-1.6711,-.3579,-1.2695;-1.379,1.1679,-.957;1.2155,3.1098,2.3308;1.7057,3.5688,3.0235;1.8422,2.4583,1.9255;.0295,-4.5464,.7319;.5927,-4.6944,1.5016;.5675,-3.9872,.1232;1.3649,-2.8516,-.9919;.674,-2.8159,-1.6881;1.2111,-2.053,-.4423;-.8769,-.6962,2.741;-.5427,-.8547,3.6322;.7789,3.8671,.6939;-1.077,.2727,2.6891;1.1516,3.5169,-.7645; Gaussian 16 GINC-CABRERA LAMSABHI Optimization 15-agua/ CONF173 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:.5236,4.0479,-.2331;-1.6379,2.1814,1.5935;3.0656,2.8178,-2.1557;.8297,-.6068,.5518;.3091,-.7372,1.3724;-1.8248,2.6878,-.1809;-1.0145,3.2505,-.2692;.188,-.2125,-.0822;-2.5598,3.2091,-.526;-1.3254,1.9699,2.496;-.4325,2.3721,2.5322;2.3782,2.4374,-1.5954;2.0588,1.6286,-2.0618;1.3428,.1678,-2.7411;.463,.2121,-2.3059;1.7504,-.6248,-2.3667;-2.0595,-2.8066,1.3231;-1.6756,-2.0664,1.8339;-1.3131,-3.4248,1.1617;2.7388,1.3328,.965;2.75,1.767,.0883;2.0816,.6086,.8519;-2.621,-1.8603,-1.1372;-2.4724,-2.2167,-.223;-3.5704,-1.9035,-1.3022;-.7072,-2.8436,-2.8689;-1.4486,-2.5496,-2.2961;-.9047,-3.764,-3.0814;-.9836,.3402,-1.3077;-1.6711,-.3579,-1.2695;-1.379,1.1679,-.957;1.2155,3.1098,2.3308;1.7057,3.5688,3.0235;1.8422,2.4583,1.9255;.0295,-4.5464,.7319;.5927,-4.6944,1.5016;.5675,-3.9872,.1232;1.3649,-2.8516,-.9919;.674,-2.8159,-1.6881;1.2111,-2.053,-.4423;-.8769,-.6962,2.741;-.5427,-.8547,3.6322;.7789,3.8671,.6939;-1.077,.2727,2.6891;1.1516,3.5169,-.7645; Optimization 15-agua/ CONF173 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/CONF173/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 2 2 3 4 4 4 4 5 6 6 6 8 10 10 11 12 12 12 13 14 14 15 17 17 17 18 19 20 20 20 23 23 23 23 26 26 26 29 29 32 32 32 35 35 37 38 38 41 41 7 43 45 6 10 12 5 8 22 40 41 7 9 31 29 11 44 32 13 21 45 14 15 16 29 18 19 24 41 35 21 22 34 24 25 27 30 27 28 39 30 31 33 34 43 36 37 38 39 40 42 44 1.7329 0.9783 0.9792 1.8547 0.9782 0.9649 0.9806 0.9846 1.7704 1.7959 1.8114 0.9904 0.9649 1.7638 1.7832 0.98 1.7261 1.8168 0.9868 1.85 1.8331 1.7629 0.9825 0.9667 1.7623 0.9778 0.9826 1.7055 1.8271 1.8014 0.9785 0.9845 1.7301 0.9925 0.9647 1.7868 1.7824 0.9819 0.965 1.8174 0.9805 0.9821 0.9648 0.9907 1.8557 0.9652 0.9863 1.7801 0.9814 0.9816 0.9649 0.9907 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 7 43 5 5 5 8 8 22 2 2 2 7 7 9 2 2 11 3 3 3 13 13 21 13 13 15 18 18 19 21 21 22 24 24 24 25 25 27 27 27 28 8 8 8 15 15 30 11 11 11 33 33 34 19 19 36 37 37 39 5 5 5 18 18 42 1 1 1 1 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 12 12 12 12 12 12 14 14 14 17 17 17 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 38 38 38 41 41 41 41 41 41 43 43 45 45 8 22 40 22 40 40 7 9 31 9 31 31 11 44 44 13 21 45 21 45 45 15 16 16 19 24 24 22 34 34 25 27 30 27 30 30 28 39 39 15 30 31 30 31 31 33 34 43 34 43 43 36 37 37 39 40 40 18 42 44 42 44 44 32 99.5784 107.961 104.2735 104.2468 108.9622 117.9605 107.1641 95.9946 119.7708 99.0913 124.4972 99.2169 106.5227 104.0951 120.0488 103.6751 111.2069 105.5625 106.2128 121.876 120.518 101.4289 118.7099 86.2913 98.953 111.0322 104.0633 105.3023 107.8657 104.6262 103.3633 102.3961 101.3228 106.7856 111.1437 106.9352 121.172 123.3404 85.8341 105.0385 100.9671 108.248 80.0599 102.3125 106.278 123.0844 126.443 107.6924 125.0574 110.6193 92.8717 106.5736 123.9675 93.2309 109.8827 101.5834 105.1158 98.7563 95.6228 104.9099 83.9236 117.8534 96.5964 119.1235 128.257 106.202 166.5576 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 6 4 1 4 10 12 14 17 17 12 4 17 23 23 6 20 35 26 4 10 1 6 4 1 4 10 12 14 17 17 12 4 17 23 23 6 20 35 26 4 10 1 2 5 7 8 11 13 15 18 19 21 22 24 27 30 31 34 37 39 40 44 45 2 5 7 8 11 13 15 18 19 21 22 24 27 30 31 34 37 39 40 44 45 10 41 6 29 32 14 29 41 35 20 20 23 26 29 29 32 38 38 38 41 12 10 41 6 29 32 14 29 41 35 20 20 23 26 29 29 32 38 38 38 41 12 4 1 4 2 4 2 1 14 3 2 1 1 3 5 3 1 2 1 14 3 5 4 1 4 2 4 2 1 14 3 2 1 1 3 5 3 1 2 1 14 3 5 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 173.8137 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 169.7791 171.5974 184.8337 175.4558 173.1512 174.9881 177.6899 178.453 169.036 175.5547 176.9434 172.3625 171.5523 172.9479 170.523 174.3599 182.1286 180.197 175.2235 175.6073 168.4028 172.666 175.1301 183.2568 172.8326 180.9006 187.0472 181.8922 184.0636 172.7355 181.842 175.4002 176.4239 170.6495 173.0291 174.9691 184.1787 174.8483 183.2763 179.9828 184.1313 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 43 43 43 45 45 45 7 7 7 43 43 43 7 45 5 5 8 8 40 40 5 5 5 22 22 22 40 40 40 5 5 8 8 22 22 8 8 8 22 22 22 40 40 40 7 7 9 9 31 31 2 2 2 7 7 7 9 9 9 2 2 2 44 44 44 2 2 2 11 11 11 3 3 21 21 45 45 3 3 13 13 45 45 13 13 13 16 16 16 18 18 18 19 19 19 18 18 24 24 19 19 19 24 24 24 21 21 21 22 22 22 24 24 25 25 30 30 24 24 24 25 25 25 27 27 27 27 27 28 28 11 33 34 19 19 36 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 32 32 32 35 35 35 35 6 6 6 6 6 6 12 12 12 12 12 12 43 43 20 20 20 20 20 20 29 29 29 29 29 29 29 29 29 38 38 38 38 38 38 41 41 41 41 41 41 41 41 41 10 10 10 10 10 10 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 41 41 41 41 41 41 14 14 14 14 14 14 20 20 20 20 20 20 29 29 29 29 29 29 23 23 23 23 23 23 35 35 35 35 41 41 41 41 41 41 32 32 32 32 32 32 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 38 38 38 38 43 43 43 38 38 38 38 2 9 31 2 9 31 3 13 21 3 13 21 32 32 21 34 21 34 21 34 15 30 31 15 30 31 15 30 31 37 39 37 39 37 39 18 42 44 18 42 44 18 42 44 11 44 11 44 11 44 8 15 30 8 15 30 8 15 30 33 34 43 33 34 43 5 18 42 5 18 42 15 16 15 16 15 16 22 34 22 34 22 34 8 30 31 8 30 31 25 27 30 25 27 30 36 37 36 37 5 42 44 5 42 44 11 33 43 11 33 43 28 39 28 39 28 39 8 15 31 8 15 31 8 15 31 37 40 37 40 1 1 1 39 40 39 40 0.3141 130.2746 -99.9554 107.4835 -122.556 7.214 142.0796 6.1032 -93.7702 -114.1145 109.9091 10.0356 57.7245 -53.7213 -144.4036 -39.492 -32.6936 72.218 73.9518 178.8634 -176.5939 -54.6151 58.3071 66.2447 -171.7765 -58.8543 -56.7548 65.2241 178.1462 -2.2185 97.9234 -111.2379 -11.0961 135.1796 -124.6786 72.7803 -166.3972 -55.3859 -176.4057 -55.5832 55.4281 -28.9184 91.9041 -157.0847 -7.7747 -117.0361 -123.0458 127.6928 97.3277 -11.9337 -31.3752 -116.3972 76.7806 69.5173 -15.5047 177.6731 -171.6942 103.2837 -63.5384 143.9728 -84.9408 8.5793 -100.948 30.1383 123.6584 57.3536 -27.7197 178.0709 -53.5044 -138.5777 67.2129 -154.148 98.009 76.7504 -31.0926 -13.3408 -121.1838 -142.9938 114.3428 -25.4869 -128.1502 92.7773 -9.8861 -74.7899 -171.1486 26.3565 38.0269 -58.3317 139.1734 -117.0812 107.9719 17.4598 132.0852 -2.8616 -93.3737 44.5479 -66.504 157.5646 46.5127 51.007 -67.0488 143.8249 -59.4169 -177.4727 33.401 104.7761 -113.4494 12.5688 -0.6511 141.1235 -92.8584 75.2358 -36.8162 -53.0566 -165.1087 -179.1236 68.8244 25.4642 107.2546 -85.3411 151.0505 -127.1591 40.2452 -84.6173 -2.8269 164.5774 57.4666 -39.7723 -51.7351 -148.974 -63.0058 160.3381 47.8485 -66.4041 39.2217 179.8682 -74.5061 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00027 0.00043 0.00072 0.00085 0.00093 0.00096 0.00108 0.00121 0.00124 0.00134 0.00144 0.00161 0.00203 0.00225 0.00229 0.00270 0.00279 0.00290 0.00319 0.00347 0.00360 0.00373 0.00394 0.00422 0.00463 0.00466 0.00481 0.00509 0.00524 0.00537 0.00556 0.00590 0.00621 0.00653 0.00680 0.00719 0.00740 0.00748 0.00773 0.00810 0.00831 0.00853 0.00884 0.00890 0.00926 0.00946 0.00981 0.00985 0.01026 0.01046 0.01066 0.01076 0.01098 0.01108 0.01119 0.01179 0.01201 0.01228 0.01263 0.01283 0.01312 0.01318 0.01336 0.01366 0.01375 0.01414 0.01434 0.01497 0.01523 0.01572 0.01613 0.01639 0.01686 0.01739 0.01767 0.01835 0.01850 0.01929 0.01970 0.01987 0.02004 0.02069 0.02184 0.02538 0.03668 0.03806 0.03849 0.03957 0.04026 0.04137 0.04439 0.04682 0.04729 0.04856 0.05092 0.05314 0.05473 0.06252 0.06526 0.31077 0.33446 0.35488 0.36213 0.38325 0.39408 0.40662 0.41728 0.41974 0.42741 0.43311 0.43747 0.44294 0.44367 0.44839 0.45019 0.45401 0.45787 0.45944 0.46430 0.47138 0.47223 0.52044 0.52641 0.52691 0.52734 0.52755 0.52795 0.52846 0.52848 Angle between quadratic step and forces= 65.88 degrees. 1 2 3 0.00161139 0.00000245 0.00000000 0.00000174 0.00000107 0.00000107 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 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 3.27468 1.84873 1.85036 3.50494 1.84854 1.82349 1.85302 1.86062 3.34549 3.39378 3.42306 1.87158 1.82348 3.33319 3.36972 1.85193 3.26188 3.43324 1.86479 3.49603 3.46405 3.33146 1.85663 1.82677 3.33018 1.84772 1.85676 3.22299 3.45274 3.40420 1.84902 1.86051 3.26934 1.87552 1.82297 3.37651 3.36821 1.85558 1.82366 3.43430 1.85288 1.85585 1.82317 1.87211 3.50675 1.82390 1.86375 3.36394 1.85459 1.85497 1.82345 1.87213 1.73797 1.88427 1.81992 1.81945 1.90175 2.05880 1.87037 1.67542 2.09039 1.72947 2.17289 1.73166 1.85917 1.81680 2.09525 1.80947 1.94093 1.84241 1.85376 2.12714 2.10344 1.77027 2.07188 1.50607 1.72706 1.93788 1.81625 1.83787 1.88261 1.82607 1.80403 1.78715 1.76842 1.86376 1.93982 1.86637 2.11485 2.15270 1.49809 1.83327 1.76221 1.88928 1.39731 1.78569 1.85490 2.14823 2.20685 1.87959 2.18266 1.93067 1.62092 1.86006 2.16364 1.62719 1.91781 1.77296 1.83462 1.72362 1.66893 1.83102 1.46474 2.05693 1.68593 2.07910 2.23851 1.85357 2.90698 3.03362 2.96320 2.99494 3.22596 3.06228 3.02206 3.05412 3.10127 3.11459 2.95023 3.06401 3.08824 3.00829 2.99415 3.01851 2.97619 3.04316 3.17874 3.14503 3.05823 3.06493 2.93918 3.01359 3.05660 3.19843 3.01650 3.15731 3.26459 3.17462 3.21252 3.01480 3.17374 3.06131 3.07918 2.97840 3.01993 3.05379 3.21453 3.05168 3.19877 3.14129 3.21370 0.00548 2.27372 -1.74455 1.87594 -2.13901 0.12591 2.47976 0.10652 -1.63660 -1.99167 1.91828 0.17516 1.00748 -0.93761 -2.52032 -0.68927 -0.57061 1.26044 1.29070 3.12175 -3.08215 -0.95321 1.01765 1.15619 -2.99807 -1.02720 -0.99056 1.13837 3.10924 -0.03872 1.70909 -1.94147 -0.19366 2.35933 -2.17605 1.27026 -2.90418 -0.96667 -3.07886 -0.97011 0.96740 -0.50472 1.60403 -2.74164 -0.13569 -2.04267 -2.14755 2.22866 1.69869 -0.20828 -0.54760 -2.03151 1.34008 1.21331 -0.27061 3.10098 -2.99663 1.80264 -1.10895 2.51280 -1.48250 0.14974 -1.76188 0.52601 2.15825 1.00101 -0.48380 3.10792 -0.93383 -2.41864 1.17309 -2.69039 1.71058 1.33955 -0.54267 -0.23284 -2.11506 -2.49571 1.99566 -0.44483 -2.23664 1.61927 -0.17254 -1.30533 -2.98711 0.46001 0.66369 -1.01808 2.42903 -2.04345 1.88447 0.30473 2.30532 -0.04995 -1.62968 0.77751 -1.16071 2.75002 0.81180 0.89024 -1.17022 2.51022 -1.03702 -3.09748 0.58296 1.82869 -1.98006 0.21937 -0.01136 2.46307 -1.62068 1.31311 -0.64256 -0.92601 -2.88169 -3.12630 1.20121 0.44443 1.87195 -1.48948 2.63633 -2.21934 0.70241 -1.47685 -0.04934 2.87242 1.00298 -0.69416 -0.90295 -2.60009 -1.09966 2.79843 0.83511 -1.15897 0.68455 3.13929 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1.99556 -0.44337 -2.23520 1.61956 -0.17226 -1.30544 -2.98875 0.46366 0.66353 -1.01978 2.43263 -2.04263 1.88455 0.30421 2.30614 -0.04986 -1.63021 0.77666 -1.16128 2.74881 0.81087 0.89064 -1.17093 2.51042 -1.03690 -3.09847 0.58288 1.82843 -1.98072 0.21939 -0.01178 2.46225 -1.62082 1.31013 -0.64200 -0.92991 -2.88204 -3.12944 1.20161 0.44530 1.87360 -1.49248 2.63624 -2.21864 0.69846 -1.47644 -0.04814 2.86896 1.00181 -0.69692 -0.90282 -2.60155 -1.09856 2.79897 0.83559 -1.15841 0.68553 3.13958 -1.29966 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000005 0.008249 0.001612 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.693393e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 510 A 510 780 525 75 75 1441.7239708021 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) -0.0483633168 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.390033 0.000000 3.416402 6.048539 0.000000 4.730319 3.866305 4.904832 0.000000 5.051833 3.515365 5.717016 0.980574 0.000000 2.714265 1.854735 5.275644 4.293931 4.324015 0.000000 1.732886 2.236387 4.515890 4.353584 4.510926 0.990398 0.000000 4.276219 3.445645 4.665005 0.984595 1.551179 3.531641 3.670511 0.000000 3.208816 2.529511 5.869791 5.216520 5.235284 0.964943 1.567030 4.410731 0.000000 3.896770 0.978205 6.452820 3.881254 3.355983 2.816168 3.063196 3.701441 3.491682 0.000000 3.371823 1.539662 5.866203 3.793309 3.400448 3.065820 2.993060 3.728345 3.818190 0.979999 0.000000 2.808778 5.134582 0.964950 4.034303 4.813300 4.441654 3.732298 3.756148 5.111063 5.538537 4.994181 0.000000 3.399194 5.228077 1.560973 3.652183 4.522449 4.443196 3.910129 3.287559 5.117491 5.687141 5.278712 0.986804 0.000000 4.692164 5.632729 3.214508 3.421467 4.336895 4.789380 4.601023 2.923619 5.420934 6.147702 5.984853 2.745144 1.762935 0.000000 4.360433 4.847386 3.685803 2.995240 3.801954 3.984793 3.944926 2.280436 4.613874 5.417257 5.373525 3.020668 2.147629 0.982484 0.000000 5.281255 5.919347 3.691267 3.060379 4.008925 5.341612 5.202069 2.798219 6.055174 6.311864 6.143809 3.219664 2.294705 0.966685 1.536659 0.000000 7.488518 5.013028 8.366743 3.712389 3.145608 5.701375 6.349430 3.708871 6.313350 4.972860 5.561285 7.463962 6.934613 6.077854 5.352148 5.735038 0.000000 6.818651 4.254774 7.889982 3.170374 2.432867 5.165727 5.755832 3.252984 5.846583 4.105261 4.661955 6.962655 6.540310 5.918873 5.186853 5.609039 0.977771 0.000000 7.820489 5.632168 8.315512 3.592354 3.146280 6.279216 6.833427 3.757623 6.957850 5.557317 6.021494 7.456070 6.877285 5.932271 5.329692 5.447440 0.982554 1.558375 0.000000 3.703327 4.502338 3.471454 2.752700 3.217879 4.896512 4.391853 3.160943 5.815445 4.389561 3.686977 2.811804 3.116353 4.128139 4.139308 3.988724 6.347193 5.638918 6.252349 0.000000 3.203548 4.657414 2.497829 3.088278 3.725417 4.674308 4.062026 3.242177 5.536369 4.737923 4.058033 1.850022 2.262710 3.541654 3.657872 3.570342 6.750900 6.109779 6.679573 0.978459 0.000000 3.928547 4.105885 3.859344 1.770358 2.285580 4.544168 4.221623 2.265479 5.495801 4.020471 3.500616 3.069534 3.087145 3.694522 3.570448 3.462713 5.388306 4.715573 5.280907 0.984542 1.540132 0.000000 6.753692 4.975791 7.433597 4.041241 4.018069 4.715273 5.427140 3.423221 5.106527 5.435947 6.013956 6.608457 5.909917 4.732497 3.895080 4.706024 2.695212 3.124713 3.072957 6.583528 6.595990 5.671476 0.000000 6.944152 4.831055 7.729861 3.754502 3.531391 4.947284 5.658397 3.333817 5.435016 5.122131 5.727963 6.860955 6.220870 5.155795 4.342176 4.996172 1.705531 2.210899 2.172684 6.416173 6.575784 5.465896 0.992483 0.000000 7.302277 5.367140 8.188758 4.947790 4.854339 5.038349 5.844925 4.298092 5.269078 5.871124 6.544507 7.369919 6.688863 5.522695 4.663923 5.574885 3.160845 3.667705 3.671580 7.444534 7.440084 6.549491 0.964673 1.571180 0.000000 7.480324 6.784523 6.840582 4.366563 4.843404 6.250668 6.632509 3.935687 6.749614 7.234264 7.513414 6.247443 5.319998 3.645164 3.320230 3.348870 4.404917 4.863965 4.117058 6.634490 6.477300 5.791271 2.761885 3.241893 3.396530 0.000000 7.188358 6.127565 7.014699 4.132309 4.453338 5.660924 6.159316 3.611321 6.126283 6.588295 6.969108 6.324987 5.460188 3.920952 3.358795 3.734056 3.679424 4.164359 3.569358 6.575899 6.476655 5.687329 1.786773 2.336000 2.430537 0.981931 0.000000 8.436753 7.598668 7.742080 5.116304 5.520072 7.133388 7.557963 4.775166 7.608832 8.010136 8.329923 7.172393 6.237125 4.541593 4.275720 4.173114 4.652957 5.256996 4.276103 7.458305 7.348229 6.596042 3.217029 3.608638 3.705798 0.965041 1.545069 0.000000 4.144122 3.497886 4.822210 2.764567 3.164635 2.736542 3.090165 1.783178 3.365494 4.152260 4.379225 3.972774 3.388949 2.737939 1.762257 3.086645 4.240381 4.017496 4.514561 4.472948 4.233779 3.759141 2.748084 3.151306 3.424289 3.556702 3.089315 4.471732 0.000000 5.030114 3.827036 5.771159 3.103756 3.323364 3.238104 3.801592 2.210606 3.750577 4.440466 4.841545 4.931185 4.299510 3.394846 2.439951 3.602954 3.587290 3.542635 3.929942 5.224848 5.089722 4.417771 1.782382 2.278701 2.448979 3.108950 2.430378 3.933371 0.980501 0.000000 3.526796 2.756665 4.890144 3.210070 3.450392 1.763848 2.223265 2.264048 2.397248 3.545330 3.810588 4.016931 3.640250 3.404583 2.475102 3.872222 4.632321 4.282274 5.058241 4.547298 4.301221 3.944660 3.277933 3.631778 3.788808 4.494313 3.951938 5.390885 0.982073 1.584654 0.000000 2.816391 3.089906 4.861752 4.138386 4.066863 3.966098 3.428229 4.232694 4.735380 2.789813 1.816791 4.149553 4.711667 5.864723 5.519135 6.024910 6.836979 5.949691 7.103634 2.709866 3.030904 3.032024 7.172667 6.963734 7.825400 8.134858 7.780342 9.001969 5.073980 5.772294 4.616453 0.000000 3.497424 3.892199 5.407187 4.930689 4.818514 4.848532 4.282829 5.123159 5.560770 3.467302 2.499027 4.802768 5.454299 6.702878 6.419749 6.829536 7.596901 6.678626 7.841547 3.210033 3.598941 3.690535 8.093589 7.840121 8.746137 9.036631 8.699528 9.892077 6.034509 6.726909 5.578843 0.964779 0.000000 2.987483 3.506847 4.275777 3.508056 3.587112 4.235120 3.688503 3.728292 5.094214 3.255437 2.355808 3.561539 4.078460 5.222304 4.985122 5.285528 6.580618 5.732047 6.719366 1.730061 2.162701 2.152041 6.924584 6.714666 7.664175 7.589146 7.330043 8.445749 4.787998 5.521045 4.511063 0.990677 1.567644 0.000000 8.662395 6.984649 8.472725 4.024096 3.872760 7.523642 7.929869 4.412582 8.272535 6.885502 7.163828 7.727004 7.074808 6.000823 5.662094 5.286018 2.782151 3.204991 1.801427 6.477650 6.904724 5.549695 4.211115 3.549421 4.907309 4.050646 3.916688 4.003218 5.391161 4.943740 6.122827 7.910749 8.597506 7.333193 0.000000 8.912974 7.229089 8.713409 4.203166 3.969401 7.948054 8.296926 4.770728 8.747264 7.005757 7.214461 7.977607 7.404514 6.496439 6.211857 5.732874 3.260313 3.487352 2.315020 6.420340 6.957128 5.546180 5.032178 4.302024 5.742967 4.920988 4.815513 4.910328 5.976896 5.622117 6.655683 7.872745 8.475531 7.273311 0.965166 0.000000 8.043085 6.713910 7.598753 3.417523 3.491352 7.097253 7.418890 3.799302 7.873278 6.685830 6.873425 6.892586 6.207629 5.105783 4.852355 4.347949 3.120079 3.412826 2.220660 5.807357 6.154319 4.893273 4.034686 3.534876 4.847279 3.447508 3.461833 3.533643 4.814489 4.485784 5.615190 7.460548 8.173089 6.812965 0.986257 1.549420 0.000000 6.991944 6.405662 6.032316 2.776500 3.343027 6.443377 6.589321 3.029503 7.235555 6.530779 6.552715 5.418964 4.658136 3.489547 3.453434 2.645278 4.133774 4.224533 3.483979 4.819447 4.941438 3.985771 4.109825 3.964721 5.035119 2.795779 3.115683 3.217000 3.975250 3.938580 4.866888 6.826501 7.580346 6.077353 2.761726 3.195275 1.780119 0.000000 7.017982 6.409911 6.138162 3.149890 3.717666 6.229509 6.454865 3.097263 6.936115 6.664001 6.778744 5.523654 4.670220 3.234009 3.097632 2.533838 4.066892 4.299637 3.527073 5.339908 5.335653 4.489979 3.474682 3.522129 4.358514 1.817353 2.223950 2.309205 3.585160 3.422904 4.540951 7.180419 8.001742 6.499207 3.044024 3.702583 2.159603 0.981407 0.000000 6.143117 5.494662 5.486338 1.795909 2.416230 5.635625 5.754132 2.136364 6.474331 5.590311 5.579522 4.780822 4.110439 3.199060 3.027108 2.456486 3.792245 3.676162 3.290250 3.972225 4.152473 3.084931 3.899284 3.693592 4.860502 3.192662 3.279761 3.790605 3.360493 3.444454 4.165053 5.860411 6.622768 5.133852 2.998601 3.337318 2.115369 0.981608 1.556425 0.000000 5.771701 3.189981 7.202013 2.777256 1.811407 4.570256 4.965492 3.055911 5.362502 2.714614 3.107329 6.262560 6.090133 5.977163 5.300104 5.744271 2.804019 1.827110 3.182768 4.510498 5.124373 3.744838 4.408780 3.693562 5.005995 6.009234 5.397596 6.581196 4.180562 4.102332 4.171524 4.362554 4.993947 4.243714 4.436462 4.436371 4.446323 4.858652 5.149305 4.041525 0.000000 6.333458 3.817544 7.746376 3.381328 2.417756 5.360330 5.682969 3.839676 6.154192 3.143600 3.410958 6.833544 6.734658 6.724472 6.116342 6.426320 3.382601 2.446535 3.647222 4.761003 5.502242 4.093626 5.298828 4.521138 5.883481 6.800455 6.231960 7.325728 5.101407 5.054359 5.084351 4.527940 4.999309 4.424501 4.729383 4.535514 4.832925 5.385959 5.799255 4.594822 0.964931 0.000000 0.978305 3.080927 3.801332 4.476418 4.677700 2.989168 2.127007 4.194554 3.614964 3.357892 2.661226 3.137257 3.773971 5.079513 4.738870 5.521589 7.279455 6.521603 7.600477 3.215188 2.943161 3.512808 6.907605 6.958751 7.496734 7.741779 7.421286 8.678747 4.421758 5.263849 3.829825 1.855690 2.524872 2.152266 8.446877 8.601494 7.877798 6.951728 7.095601 6.043630 5.268386 5.716282 0.000000 5.035200 2.271109 6.863774 2.996240 2.162163 3.824797 4.197952 3.084835 4.599796 1.726115 2.201714 5.914561 5.851781 5.945899 5.227383 5.861883 3.509016 2.561517 4.007574 4.319408 4.862510 3.669485 4.644843 4.077320 5.184966 6.382781 5.740734 7.044402 3.998493 4.052354 3.766517 3.665129 4.326584 3.725811 5.317793 5.373085 5.237852 5.410626 5.636126 4.522195 0.990686 1.563974 4.510572 0.000000 0.979169 3.889073 2.467357 4.340593 4.834609 3.144283 2.237887 3.911762 3.731753 4.377156 3.832489 1.833097 2.464129 3.893568 3.710984 4.480984 7.392914 6.776282 7.613907 3.206350 2.518751 3.454801 6.579130 6.804439 7.208827 6.952653 6.775607 7.912502 3.865960 4.820429 3.458126 3.122526 3.828598 2.972101 8.277341 8.536503 7.578901 6.376136 6.417611 5.579539 5.844029 6.427416 1.545383 5.236280 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:3.9505,.613,.8697;1.9537,-2.0877,1.3293;3.0698,3.4664,-.79;-.2801,-.1008,-1.1224;-.3911,-1.0744,-1.0858;2.0857,-.598,2.4263;2.8061,-.1149,1.9482;-.1704,.1661,-.181;2.3434,-.6249,3.3558;1.9839,-2.7404,.6013;2.5929,-2.3333,-.0497;2.6347,2.6334,-.5712;1.7044,2.8623,-.3347;.0182,3.0661,.1378;-.0805,2.2672,.7009;-.5735,2.9019,-.6088;-2.955,-2.2316,.322;-2.0668,-2.4714,-.0092;-3.3895,-1.7575,-.4208;2.1098,.5135,-2.3423;2.376,1.3054,-1.833;1.2382,.2744,-1.952;-2.6132,-.3009,2.1712;-2.7595,-1.0471,1.5334;-2.9158,-.6085,3.034;-3.3797,2.095,1.0311;-3.1826,1.2499,1.4905;-4.3429,2.1545,1.0186;-.1415,.7069,1.5179;-.9696,.3214,1.8742;.6115,.2408,1.9424;3.6664,-1.3464,-1.1334;4.3437,-1.7058,-1.7188;3.1288,-.716,-1.6766;-4.204,-.7826,-1.698;-4.0746,-1.1971,-2.5599;-3.6432,.0285,-1.7158;-2.5561,1.4291,-1.5563;-2.8113,1.7141,-.6526;-1.7374,.9018,-1.433;-.4075,-2.8396,-.6796;-.3234,-3.47,-1.4052;4.0001,-.0871,.1882;.4589,-2.8538,-.1992;3.5066,1.3593,.4171; 0.3632279 0.2153332 0.1899322 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= 1.02D-04 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 524 524 524 524 524 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22751505519 -1147.22751506 1 1.143313587659e+03 -5.595488974867e+03 1.863257071202e+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. 13775 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 15099494400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 135 IRICut= 337 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 3.26D-14 1.00D-09 XBig12= 6.56D+01 1.55D+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= 1.87D+00 1.50D-01. 135 vectors produced by pass 2 Test12= 3.26D-14 1.00D-09 XBig12= 1.98D-02 1.37D-02. 135 vectors produced by pass 3 Test12= 3.26D-14 1.00D-09 XBig12= 5.69D-05 6.60D-04. 135 vectors produced by pass 4 Test12= 3.26D-14 1.00D-09 XBig12= 9.00D-08 2.08D-05. 75 vectors produced by pass 5 Test12= 3.26D-14 1.00D-09 XBig12= 9.87D-11 6.80D-07. 4 vectors produced by pass 6 Test12= 3.26D-14 1.00D-09 XBig12= 7.90D-14 1.99D-08. 3 vectors produced by pass 7 Test12= 3.26D-14 1.00D-09 XBig12= 9.71D-16 2.39D-09. 3 vectors produced by pass 8 Test12= 3.26D-14 1.00D-09 XBig12= 1.31D-15 4.47D-09. 2 vectors produced by pass 9 Test12= 3.26D-14 1.00D-09 XBig12= 2.94D-16 1.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 762 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.064 -1.186 169.859 -0.084 0.279 165.848 157.418 -0.989 156.726 -0.454 0.625 155.176 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT17019.500S Thu Jul 18 18:26:12 2024 -19.12868 -19.12835 -19.12829 -19.12714 -19.12674 -19.12297 -19.12257 -19.12169 -19.11779 -19.11768 -19.11567 -19.11488 -19.11355 -19.11154 -19.11074 -1.02926 -1.02371 -1.02083 -1.01933 -1.01691 -1.01323 -1.01254 -1.00977 -1.00768 -1.00044 -0.99723 -0.99581 -0.99245 -0.99160 -0.98755 -0.54728 -0.54050 -0.53984 -0.53869 -0.53819 -0.53346 -0.53160 -0.52963 -0.52803 -0.52714 -0.52514 -0.52316 -0.52218 -0.52043 -0.51895 -0.44325 -0.43851 -0.43525 -0.42316 -0.42103 -0.41372 -0.40481 -0.39923 -0.39526 -0.39083 -0.38825 -0.38259 -0.37736 -0.37517 -0.36204 -0.32999 -0.32950 -0.32844 -0.32704 -0.32595 -0.32429 -0.32188 -0.32124 -0.32080 -0.31985 -0.31881 -0.31614 -0.31550 -0.31336 -0.31095 -0.00155 0.02337 0.03375 0.04089 0.05502 0.05913 0.06266 0.07551 0.08573 0.09137 0.10045 0.10459 0.10657 0.11264 0.11457 0.12146 0.12824 0.13179 0.13672 0.13928 0.14306 0.14651 0.15235 0.15496 0.15938 0.16413 0.16619 0.17323 0.17759 0.18204 0.18410 0.18729 0.19127 0.19794 0.20346 0.20771 0.20867 0.21402 0.21604 0.22158 0.22366 0.22390 0.22970 0.23674 0.23828 0.24093 0.24648 0.25037 0.25274 0.25548 0.25999 0.26510 0.26959 0.27391 0.27586 0.27870 0.28128 0.28600 0.28951 0.29171 0.29317 0.29535 0.29940 0.30048 0.30412 0.30688 0.31219 0.31512 0.32043 0.32384 0.33043 0.34342 0.35271 0.35404 0.36917 0.39657 0.40712 0.41101 0.42472 0.42604 0.44653 0.45216 0.45714 0.46472 0.47585 0.48824 0.49344 0.50301 0.50765 0.51057 0.52689 0.53392 0.53886 0.54178 0.54947 0.55149 0.56322 0.56712 0.57311 0.58179 0.59205 0.59478 0.60112 0.60268 0.60648 0.61894 0.62294 0.63730 0.64727 0.65404 0.65788 0.66303 0.66985 0.67674 0.68508 0.69230 0.69768 0.71221 0.73356 0.73724 0.93307 0.94349 0.95385 0.96741 0.97504 0.98023 0.98789 0.99381 0.99731 1.00389 1.00692 1.01623 1.01802 1.02496 1.03294 1.03771 1.04520 1.05084 1.06000 1.06485 1.06673 1.07024 1.07495 1.07809 1.08398 1.08641 1.09182 1.09685 1.10225 1.10401 1.10813 1.10966 1.11442 1.11963 1.12213 1.13096 1.13277 1.14139 1.14634 1.16248 1.16648 1.17121 1.18705 1.21255 1.22643 1.24434 1.25793 1.26331 1.27250 1.28393 1.29161 1.29696 1.30693 1.30857 1.31217 1.31451 1.32242 1.32486 1.34262 1.34303 1.34868 1.35269 1.35504 1.36420 1.37378 1.38188 1.38932 1.39935 1.40732 1.41610 1.41941 1.43698 1.43776 1.44029 1.44935 1.46562 1.46722 1.47629 1.48923 1.49400 1.51353 1.51740 1.52974 1.53723 1.54779 1.56040 1.56482 1.56724 1.56874 1.58936 1.59233 1.60229 1.61690 1.62509 1.63181 1.64514 1.65767 1.66008 1.67313 1.67995 1.69656 1.70258 1.70574 1.71305 1.71941 1.73001 1.74652 1.76027 1.76372 1.77237 1.77244 1.78005 1.79211 1.80522 1.81292 1.82086 1.82469 1.85045 1.86583 1.89297 2.03312 2.03804 2.04168 2.04700 2.04976 2.05278 2.06113 2.09252 2.19995 2.21864 2.23155 2.23657 2.24390 2.28744 2.29069 2.30823 2.32807 2.34414 2.34712 2.35497 2.36582 2.38134 2.39239 2.40747 2.42321 2.43924 2.45415 2.46510 2.47231 2.52205 2.54843 2.56573 2.56917 2.58012 2.59061 2.59783 2.61202 2.64956 2.67251 2.68658 2.69513 2.71088 2.71978 2.73802 2.74230 2.75456 2.76027 2.76300 2.77247 2.78912 2.79711 2.81161 2.82317 2.82724 2.84499 2.85933 2.86889 2.89838 2.91023 2.91962 3.07322 3.07642 3.07867 3.08246 3.08977 3.09232 3.09485 3.09960 3.10372 3.10692 3.11049 3.11564 3.12076 3.12439 3.12819 3.13408 3.14283 3.14440 3.14638 3.15085 3.16218 3.16429 3.17104 3.17511 3.17733 3.18372 3.18694 3.19279 3.19927 3.20712 3.29018 3.30613 3.31002 3.31223 3.31608 3.32033 3.32304 3.32660 3.34524 3.34856 3.35829 3.36239 3.37027 3.38412 3.39043 3.67947 3.69561 3.70267 3.71129 3.71282 3.71659 3.73640 3.73987 3.74455 3.75212 3.75895 3.76541 3.76733 3.77383 3.79809 3.90370 3.91642 3.92243 3.92457 3.92707 3.93168 3.93383 3.93636 3.94335 3.94963 3.95485 3.96094 3.98009 3.99790 4.01353 5.00534 5.01158 5.01449 5.02355 5.02499 5.02989 5.03238 5.03468 5.04526 5.04901 5.05961 5.06470 5.07903 5.10674 5.23897 5.37012 5.40089 5.40765 5.41534 5.43733 5.44143 5.45008 5.45698 5.46969 5.47799 5.47863 5.48550 5.50318 5.52858 5.55115 5.64870 5.66257 5.66844 5.67074 5.67637 5.68189 5.68506 5.69108 5.70122 5.72433 5.74070 5.76339 5.76741 5.77275 5.80526 49.87902 49.88590 49.90111 49.90415 49.91553 49.92211 49.92561 49.93391 49.93477 49.94185 49.94987 49.96041 49.97329 49.98035 49.99362 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 -0.736586 0.362907 0.351510 -0.784837 0.423830 -0.773969 0.414458 0.401761 0.348085 -0.718605 0.368484 -0.780476 0.412878 -0.649185 0.369133 0.283718 -0.767658 0.404429 0.395757 -0.777392 0.381530 0.404280 -0.774557 0.407900 0.349747 -0.737580 0.410276 0.323594 -0.876225 0.436195 0.445876 -0.770258 0.351438 0.404185 -0.747605 0.317301 0.409189 -0.777065 0.398155 0.368899 -0.795753 0.333568 0.364471 0.432836 0.391356 -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 0.019241 0.040754 -0.011426 0.012786 -0.016087 0.003667 0.032529 0.008418 -0.016909 -0.003710 0.005846 -0.014635 -0.021114 -0.010011 -0.029349 -0.00000 9.80773141e-01 -1.03840540e+00 5.37267518e-01 1.71063796e+02 -1.18562041e+00 1.69859354e+02 -8.35863886e-02 2.79461812e-01 1.65848363e+02 -3.2164 -0.0009 -0.0005 0.0009 6.7629 12.8349 28.7486 33.6033 43.5762 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 28.5269 33.5153 43.3925 46.2140 48.8204 54.6579 57.1992 57.9472 60.8669 65.4180 67.7278 72.5418 78.3324 79.3307 81.4414 87.4477 103.9462 148.3287 152.0855 157.4138 173.7651 176.3254 181.0875 191.7715 193.6768 200.4086 204.1521 208.6162 209.7597 219.2402 233.4440 235.1554 236.6925 238.8481 244.4745 246.8234 250.9398 254.3833 261.6187 263.5949 269.7363 278.1467 279.7370 283.7183 294.2178 298.5876 346.3919 398.7606 418.4277 441.4202 452.6421 457.1329 461.3800 465.7273 473.4486 543.6796 552.7480 564.5205 567.7869 577.5233 597.2932 623.0879 634.1982 635.6453 643.9202 651.3321 658.5134 662.8873 687.9063 697.6804 702.8834 715.0264 718.6335 738.5835 746.6638 753.2606 760.7155 798.5987 826.5155 852.9070 856.9428 876.3050 882.7355 909.2087 1597.7096 1600.6661 1602.8209 1609.2746 1614.1236 1616.9603 1626.1385 1630.8587 1635.5614 1646.5593 1647.7546 1653.1317 1660.1370 1674.4351 1675.1170 3218.9508 3252.8619 3265.4961 3269.5589 3340.5088 3342.7911 3365.3722 3408.7691 3420.7087 3436.4146 3448.7293 3458.7804 3478.6107 3487.5278 3501.6149 3506.3527 3512.8104 3515.6184 3545.8412 3550.2615 3556.6849 3559.0352 3805.6395 3827.3413 3830.0113 3831.9606 3832.7239 3833.7228 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Gaussian 16 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(H30O15)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 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oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF173/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/ CONF173 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 1441.7239708021 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) -0.0483633168 PCM SMD-Coulomb. 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3.422904 4.540951 7.180419 8.001742 6.499207 3.044024 3.702583 2.159603 0.981407 0.000000 6.143117 5.494662 5.486338 1.795909 2.416230 5.635625 5.754132 2.136364 6.474331 5.590311 5.579522 4.780822 4.110439 3.199060 3.027108 2.456486 3.792245 3.676162 3.290250 3.972225 4.152473 3.084931 3.899284 3.693592 4.860502 3.192662 3.279761 3.790605 3.360493 3.444454 4.165053 5.860411 6.622768 5.133852 2.998601 3.337318 2.115369 0.981608 1.556425 0.000000 5.771701 3.189981 7.202013 2.777256 1.811407 4.570256 4.965492 3.055911 5.362502 2.714614 3.107329 6.262560 6.090133 5.977163 5.300104 5.744271 2.804019 1.827110 3.182768 4.510498 5.124373 3.744838 4.408780 3.693562 5.005995 6.009234 5.397596 6.581196 4.180562 4.102332 4.171524 4.362554 4.993947 4.243714 4.436462 4.436371 4.446323 4.858652 5.149305 4.041525 0.000000 6.333458 3.817544 7.746376 3.381328 2.417756 5.360330 5.682969 3.839676 6.154192 3.143600 3.410958 6.833544 6.734658 6.724472 6.116342 6.426320 3.382601 2.446535 3.647222 4.761003 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2.467357 4.340593 4.834609 3.144283 2.237887 3.911762 3.731753 4.377156 3.832489 1.833097 2.464129 3.893568 3.710984 4.480984 7.392914 6.776282 7.613907 3.206350 2.518751 3.454801 6.579130 6.804439 7.208827 6.952653 6.775607 7.912502 3.865960 4.820429 3.458126 3.122526 3.828598 2.972101 8.277341 8.536503 7.578901 6.376136 6.417611 5.579539 5.844029 6.427416 1.545383 5.236280 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:3.9505,.613,.8697;1.9537,-2.0877,1.3293;3.0698,3.4664,-.79;-.2801,-.1008,-1.1224;-.3911,-1.0744,-1.0858;2.0857,-.598,2.4263;2.8061,-.1149,1.9482;-.1704,.1661,-.181;2.3434,-.6249,3.3558;1.9839,-2.7404,.6013;2.5929,-2.3333,-.0497;2.6347,2.6334,-.5712;1.7044,2.8623,-.3347;.0182,3.0661,.1378;-.0805,2.2672,.7009;-.5735,2.9019,-.6088;-2.955,-2.2316,.322;-2.0668,-2.4714,-.0092;-3.3895,-1.7575,-.4208;2.1098,.5135,-2.3423;2.376,1.3054,-1.833;1.2382,.2744,-1.952;-2.6132,-.3009,2.1712;-2.7595,-1.0471,1.5334;-2.9158,-.6085,3.034;-3.3797,2.095,1.0311;-3.1826,1.2499,1.4905;-4.3429,2.1545,1.0186;-.1415,.7069,1.5179;-.9696,.3214,1.8742;.6115,.2408,1.9424;3.6664,-1.3464,-1.1334;4.3437,-1.7058,-1.7188;3.1288,-.716,-1.6766;-4.204,-.7826,-1.698;-4.0746,-1.1971,-2.5599;-3.6432,.0285,-1.7158;-2.5561,1.4291,-1.5563;-2.8113,1.7141,-.6526;-1.7374,.9018,-1.433;-.4075,-2.8396,-.6796;-.3234,-3.47,-1.4052;4.0001,-.0871,.1882;.4589,-2.8538,-.1992;3.5066,1.3593,.4171; 0.3632279 0.2153332 0.1899322 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= 1.02D-04 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 524 524 524 524 524 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22751505520 -1147.22751506 1 1.143313610008e+03 -5.595488982557e+03 1.863257056544e+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. PT222.100S Thu Jul 18 18:26:28 2024 -19.12868 -19.12835 -19.12829 -19.12714 -19.12674 -19.12297 -19.12257 -19.12169 -19.11779 -19.11768 -19.11567 -19.11488 -19.11355 -19.11154 -19.11075 -1.02926 -1.02371 -1.02083 -1.01933 -1.01691 -1.01323 -1.01254 -1.00977 -1.00768 -1.00044 -0.99723 -0.99581 -0.99245 -0.99160 -0.98755 -0.54728 -0.54050 -0.53984 -0.53869 -0.53819 -0.53346 -0.53160 -0.52963 -0.52803 -0.52714 -0.52514 -0.52316 -0.52218 -0.52043 -0.51895 -0.44325 -0.43851 -0.43525 -0.42316 -0.42103 -0.41372 -0.40481 -0.39923 -0.39526 -0.39083 -0.38825 -0.38259 -0.37736 -0.37517 -0.36204 -0.32999 -0.32950 -0.32844 -0.32704 -0.32595 -0.32429 -0.32188 -0.32124 -0.32080 -0.31985 -0.31881 -0.31614 -0.31550 -0.31336 -0.31095 -0.00155 0.02337 0.03375 0.04089 0.05502 0.05913 0.06266 0.07551 0.08573 0.09137 0.10045 0.10459 0.10657 0.11264 0.11457 0.12146 0.12824 0.13179 0.13672 0.13928 0.14306 0.14651 0.15235 0.15496 0.15938 0.16413 0.16619 0.17323 0.17759 0.18204 0.18410 0.18729 0.19127 0.19794 0.20346 0.20771 0.20867 0.21402 0.21604 0.22158 0.22366 0.22390 0.22970 0.23674 0.23828 0.24093 0.24648 0.25037 0.25274 0.25548 0.25999 0.26510 0.26959 0.27391 0.27586 0.27870 0.28128 0.28600 0.28951 0.29171 0.29317 0.29535 0.29940 0.30048 0.30412 0.30688 0.31219 0.31512 0.32043 0.32384 0.33043 0.34342 0.35271 0.35404 0.36917 0.39657 0.40712 0.41101 0.42472 0.42604 0.44653 0.45216 0.45714 0.46472 0.47585 0.48824 0.49344 0.50301 0.50765 0.51057 0.52689 0.53392 0.53886 0.54178 0.54947 0.55149 0.56322 0.56712 0.57311 0.58179 0.59205 0.59478 0.60112 0.60268 0.60648 0.61894 0.62294 0.63730 0.64727 0.65404 0.65788 0.66303 0.66985 0.67674 0.68508 0.69230 0.69768 0.71221 0.73356 0.73724 0.93307 0.94349 0.95385 0.96741 0.97504 0.98023 0.98789 0.99381 0.99731 1.00389 1.00692 1.01623 1.01802 1.02496 1.03294 1.03771 1.04520 1.05084 1.06000 1.06485 1.06673 1.07024 1.07495 1.07809 1.08398 1.08641 1.09182 1.09685 1.10225 1.10401 1.10813 1.10966 1.11442 1.11963 1.12213 1.13096 1.13277 1.14139 1.14634 1.16248 1.16648 1.17121 1.18705 1.21255 1.22643 1.24434 1.25793 1.26331 1.27250 1.28393 1.29161 1.29696 1.30693 1.30857 1.31217 1.31451 1.32242 1.32486 1.34262 1.34303 1.34868 1.35269 1.35504 1.36420 1.37378 1.38188 1.38932 1.39935 1.40732 1.41610 1.41941 1.43698 1.43776 1.44029 1.44935 1.46562 1.46722 1.47629 1.48923 1.49400 1.51353 1.51740 1.52974 1.53723 1.54779 1.56040 1.56482 1.56724 1.56874 1.58936 1.59233 1.60229 1.61690 1.62509 1.63181 1.64514 1.65767 1.66008 1.67313 1.67995 1.69656 1.70258 1.70574 1.71305 1.71941 1.73001 1.74652 1.76027 1.76372 1.77237 1.77244 1.78005 1.79211 1.80522 1.81292 1.82086 1.82469 1.85045 1.86583 1.89297 2.03312 2.03804 2.04168 2.04700 2.04976 2.05278 2.06113 2.09252 2.19995 2.21864 2.23155 2.23657 2.24390 2.28744 2.29069 2.30823 2.32807 2.34414 2.34712 2.35497 2.36582 2.38134 2.39239 2.40747 2.42321 2.43924 2.45415 2.46510 2.47231 2.52205 2.54843 2.56573 2.56917 2.58012 2.59061 2.59783 2.61202 2.64956 2.67251 2.68658 2.69513 2.71088 2.71978 2.73802 2.74230 2.75456 2.76027 2.76300 2.77247 2.78912 2.79711 2.81161 2.82317 2.82724 2.84499 2.85933 2.86889 2.89838 2.91023 2.91962 3.07322 3.07642 3.07867 3.08246 3.08977 3.09232 3.09485 3.09960 3.10372 3.10692 3.11049 3.11564 3.12076 3.12439 3.12819 3.13408 3.14283 3.14440 3.14638 3.15085 3.16218 3.16429 3.17104 3.17511 3.17733 3.18372 3.18694 3.19279 3.19927 3.20712 3.29018 3.30613 3.31002 3.31223 3.31608 3.32033 3.32304 3.32660 3.34524 3.34856 3.35829 3.36239 3.37027 3.38412 3.39043 3.67947 3.69561 3.70267 3.71129 3.71282 3.71659 3.73640 3.73987 3.74455 3.75212 3.75895 3.76541 3.76733 3.77383 3.79809 3.90370 3.91642 3.92243 3.92457 3.92707 3.93168 3.93383 3.93636 3.94335 3.94963 3.95485 3.96094 3.98009 3.99790 4.01353 5.00534 5.01158 5.01449 5.02355 5.02499 5.02989 5.03238 5.03468 5.04526 5.04901 5.05961 5.06470 5.07903 5.10674 5.23897 5.37012 5.40089 5.40765 5.41534 5.43733 5.44143 5.45008 5.45698 5.46969 5.47799 5.47863 5.48550 5.50318 5.52858 5.55115 5.64870 5.66257 5.66844 5.67074 5.67637 5.68189 5.68506 5.69108 5.70122 5.72433 5.74070 5.76339 5.76740 5.77275 5.80526 49.87902 49.88590 49.90111 49.90415 49.91553 49.92211 49.92561 49.93391 49.93477 49.94185 49.94986 49.96040 49.97329 49.98035 49.99362 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 -0.736585 0.362907 0.351511 -0.784836 0.423830 -0.773968 0.414458 0.401760 0.348085 -0.718605 0.368484 -0.780478 0.412879 -0.649185 0.369133 0.283718 -0.767659 0.404430 0.395758 -0.777391 0.381530 0.404279 -0.774556 0.407900 0.349747 -0.737581 0.410276 0.323594 -0.876224 0.436195 0.445875 -0.770259 0.351439 0.404185 -0.747605 0.317301 0.409190 -0.777068 0.398156 0.368900 -0.795753 0.333568 0.364470 0.432836 0.391356 -0.00000 2.4929 -2.6394 1.3656 3.8789 -105.1154 -112.1825 -87.9246 2.3899 -11.6440 7.8767 -3.3746 -10.4417 13.8162 2.3899 -11.6440 7.8767 34.7160 8.9299 86.8847 54.7458 26.3532 -2.1447 -16.8728 -58.6973 -68.8558 -13.1078 -4326.4528 -2123.2917 -1078.4608 -303.3396 -452.3516 191.3211 56.2505 83.9432 39.8826 -995.3379 -719.4930 -519.9694 96.8775 -57.2642 44.4564 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CABRERA LAMSABHI 18-Jul-2024 0 Wavefunction 15-agua/ CONF173 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2275151 RMSD=8.327e-09 Dipole=-0.7067336,1.0577567,0.8429334 Quadrupole=4.7330912,-6.0484933,1.3154021,4.5130894,12.0726148,-1.3996129 PG=C01 [X(H30O15)] 0 0.5235672992 4.0479030626 -0.2330654047 0 -1.6379138293 2.1813765201 1.5935173225 0 3.0655948222 2.817757196 -2.1557298404 0 0.8297498722 -0.606783954 0.5518314 0 0.3090693624 -0.7372143353 1.3724441943 0 -1.8247713343 2.6878221619 -0.1809234322 0 -1.0145019814 3.2504524885 -0.2692393121 0 0.1879694157 -0.2124579592 -0.0822450018 0 -2.559807021 3.209147388 -0.5259695179 0 -1.3254393866 1.9699162879 2.4960302584 0 -0.4325140769 2.3721253345 2.5322313266 0 2.3781751137 2.4374308176 -1.5954315798 0 2.0588112451 1.6285543485 -2.0618081254 0 1.3427588691 0.1678021856 -2.7410812587 0 0.4630476803 0.2121186457 -2.3058584031 0 1.7503715658 -0.6247881003 -2.366739079 0 -2.0595135672 -2.8065697127 1.3231484031 0 -1.675638997 -2.0664337831 1.8339071384 0 -1.313113886 -3.4248086688 1.161651735 0 2.7388402012 1.3328037606 0.96502937 0 2.7500361607 1.7670491513 0.0882812089 0 2.0815681596 0.6085708844 0.8518806708 0 -2.6209578521 -1.8602929784 -1.1372391181 0 -2.4723891672 -2.2167110642 -0.2229550984 0 -3.5704366248 -1.9035084682 -1.3022146529 0 -0.7071914198 -2.8436079434 -2.8688857888 0 -1.4485779665 -2.5496016193 -2.2960904099 0 -0.9047118438 -3.7640106891 -3.0813666181 0 -0.9836122839 0.3401641068 -1.3076947873 0 -1.6710586099 -0.3579358344 -1.2695229706 0 -1.3790013236 1.1678902779 -0.9569753784 0 1.2155160807 3.1097796623 2.3307574642 0 1.7056630103 3.5687915624 3.023478548 0 1.8421882727 2.458261504 1.9254838464 0 0.0294632962 -4.5463859686 0.7318944712 0 0.5926602587 -4.6943648227 1.5016066357 0 0.5675112435 -3.9871670211 0.1232231686 0 1.3648669575 -2.8516323489 -0.9919488475 0 0.6739972351 -2.8159440487 -1.6880702421 0 1.2110509156 -2.0530377899 -0.4422751999 0 -0.8769436959 -0.6961639682 2.7409770542 0 -0.5426580895 -0.8547422683 3.6321545513 0 0.7789201173 3.8670916218 0.693855891 0 -1.0770414609 0.2727182307 2.6891372567 0 1.1515817223 3.5168739718 -0.7644578686 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:.5236,4.0479,-.2331;-1.6379,2.1814,1.5935;3.0656,2.8178,-2.1557;.8297,-.6068,.5518;.3091,-.7372,1.3724;-1.8248,2.6878,-.1809;-1.0145,3.2505,-.2692;.188,-.2125,-.0822;-2.5598,3.2091,-.526;-1.3254,1.9699,2.496;-.4325,2.3721,2.5322;2.3782,2.4374,-1.5954;2.0588,1.6286,-2.0618;1.3428,.1678,-2.7411;.463,.2121,-2.3059;1.7504,-.6248,-2.3667;-2.0595,-2.8066,1.3231;-1.6756,-2.0664,1.8339;-1.3131,-3.4248,1.1617;2.7388,1.3328,.965;2.75,1.767,.0883;2.0816,.6086,.8519;-2.621,-1.8603,-1.1372;-2.4724,-2.2167,-.223;-3.5704,-1.9035,-1.3022;-.7072,-2.8436,-2.8689;-1.4486,-2.5496,-2.2961;-.9047,-3.764,-3.0814;-.9836,.3402,-1.3077;-1.6711,-.3579,-1.2695;-1.379,1.1679,-.957;1.2155,3.1098,2.3308;1.7057,3.5688,3.0235;1.8422,2.4583,1.9255;.0295,-4.5464,.7319;.5927,-4.6944,1.5016;.5675,-3.9872,.1232;1.3649,-2.8516,-.9919;.674,-2.8159,-1.6881;1.2111,-2.053,-.4423;-.8769,-.6962,2.741;-.5427,-.8547,3.6322;.7789,3.8671,.6939;-1.077,.2727,2.6891;1.1516,3.5169,-.7645; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF173/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/ CONF173 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 1441.7239708021 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) -0.0483633168 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.390033 0.000000 3.416402 6.048539 0.000000 4.730319 3.866305 4.904832 0.000000 5.051833 3.515365 5.717016 0.980574 0.000000 2.714265 1.854735 5.275644 4.293931 4.324015 0.000000 1.732886 2.236387 4.515890 4.353584 4.510926 0.990398 0.000000 4.276219 3.445645 4.665005 0.984595 1.551179 3.531641 3.670511 0.000000 3.208816 2.529511 5.869791 5.216520 5.235284 0.964943 1.567030 4.410731 0.000000 3.896770 0.978205 6.452820 3.881254 3.355983 2.816168 3.063196 3.701441 3.491682 0.000000 3.371823 1.539662 5.866203 3.793309 3.400448 3.065820 2.993060 3.728345 3.818190 0.979999 0.000000 2.808778 5.134582 0.964950 4.034303 4.813300 4.441654 3.732298 3.756148 5.111063 5.538537 4.994181 0.000000 3.399194 5.228077 1.560973 3.652183 4.522449 4.443196 3.910129 3.287559 5.117491 5.687141 5.278712 0.986804 0.000000 4.692164 5.632729 3.214508 3.421467 4.336895 4.789380 4.601023 2.923619 5.420934 6.147702 5.984853 2.745144 1.762935 0.000000 4.360433 4.847386 3.685803 2.995240 3.801954 3.984793 3.944926 2.280436 4.613874 5.417257 5.373525 3.020668 2.147629 0.982484 0.000000 5.281255 5.919347 3.691267 3.060379 4.008925 5.341612 5.202069 2.798219 6.055174 6.311864 6.143809 3.219664 2.294705 0.966685 1.536659 0.000000 7.488518 5.013028 8.366743 3.712389 3.145608 5.701375 6.349430 3.708871 6.313350 4.972860 5.561285 7.463962 6.934613 6.077854 5.352148 5.735038 0.000000 6.818651 4.254774 7.889982 3.170374 2.432867 5.165727 5.755832 3.252984 5.846583 4.105261 4.661955 6.962655 6.540310 5.918873 5.186853 5.609039 0.977771 0.000000 7.820489 5.632168 8.315512 3.592354 3.146280 6.279216 6.833427 3.757623 6.957850 5.557317 6.021494 7.456070 6.877285 5.932271 5.329692 5.447440 0.982554 1.558375 0.000000 3.703327 4.502338 3.471454 2.752700 3.217879 4.896512 4.391853 3.160943 5.815445 4.389561 3.686977 2.811804 3.116353 4.128139 4.139308 3.988724 6.347193 5.638918 6.252349 0.000000 3.203548 4.657414 2.497829 3.088278 3.725417 4.674308 4.062026 3.242177 5.536369 4.737923 4.058033 1.850022 2.262710 3.541654 3.657872 3.570342 6.750900 6.109779 6.679573 0.978459 0.000000 3.928547 4.105885 3.859344 1.770358 2.285580 4.544168 4.221623 2.265479 5.495801 4.020471 3.500616 3.069534 3.087145 3.694522 3.570448 3.462713 5.388306 4.715573 5.280907 0.984542 1.540132 0.000000 6.753692 4.975791 7.433597 4.041241 4.018069 4.715273 5.427140 3.423221 5.106527 5.435947 6.013956 6.608457 5.909917 4.732497 3.895080 4.706024 2.695212 3.124713 3.072957 6.583528 6.595990 5.671476 0.000000 6.944152 4.831055 7.729861 3.754502 3.531391 4.947284 5.658397 3.333817 5.435016 5.122131 5.727963 6.860955 6.220870 5.155795 4.342176 4.996172 1.705531 2.210899 2.172684 6.416173 6.575784 5.465896 0.992483 0.000000 7.302277 5.367140 8.188758 4.947790 4.854339 5.038349 5.844925 4.298092 5.269078 5.871124 6.544507 7.369919 6.688863 5.522695 4.663923 5.574885 3.160845 3.667705 3.671580 7.444534 7.440084 6.549491 0.964673 1.571180 0.000000 7.480324 6.784523 6.840582 4.366563 4.843404 6.250668 6.632509 3.935687 6.749614 7.234264 7.513414 6.247443 5.319998 3.645164 3.320230 3.348870 4.404917 4.863965 4.117058 6.634490 6.477300 5.791271 2.761885 3.241893 3.396530 0.000000 7.188358 6.127565 7.014699 4.132309 4.453338 5.660924 6.159316 3.611321 6.126283 6.588295 6.969108 6.324987 5.460188 3.920952 3.358795 3.734056 3.679424 4.164359 3.569358 6.575899 6.476655 5.687329 1.786773 2.336000 2.430537 0.981931 0.000000 8.436753 7.598668 7.742080 5.116304 5.520072 7.133388 7.557963 4.775166 7.608832 8.010136 8.329923 7.172393 6.237125 4.541593 4.275720 4.173114 4.652957 5.256996 4.276103 7.458305 7.348229 6.596042 3.217029 3.608638 3.705798 0.965041 1.545069 0.000000 4.144122 3.497886 4.822210 2.764567 3.164635 2.736542 3.090165 1.783178 3.365494 4.152260 4.379225 3.972774 3.388949 2.737939 1.762257 3.086645 4.240381 4.017496 4.514561 4.472948 4.233779 3.759141 2.748084 3.151306 3.424289 3.556702 3.089315 4.471732 0.000000 5.030114 3.827036 5.771159 3.103756 3.323364 3.238104 3.801592 2.210606 3.750577 4.440466 4.841545 4.931185 4.299510 3.394846 2.439951 3.602954 3.587290 3.542635 3.929942 5.224848 5.089722 4.417771 1.782382 2.278701 2.448979 3.108950 2.430378 3.933371 0.980501 0.000000 3.526796 2.756665 4.890144 3.210070 3.450392 1.763848 2.223265 2.264048 2.397248 3.545330 3.810588 4.016931 3.640250 3.404583 2.475102 3.872222 4.632321 4.282274 5.058241 4.547298 4.301221 3.944660 3.277933 3.631778 3.788808 4.494313 3.951938 5.390885 0.982073 1.584654 0.000000 2.816391 3.089906 4.861752 4.138386 4.066863 3.966098 3.428229 4.232694 4.735380 2.789813 1.816791 4.149553 4.711667 5.864723 5.519135 6.024910 6.836979 5.949691 7.103634 2.709866 3.030904 3.032024 7.172667 6.963734 7.825400 8.134858 7.780342 9.001969 5.073980 5.772294 4.616453 0.000000 3.497424 3.892199 5.407187 4.930689 4.818514 4.848532 4.282829 5.123159 5.560770 3.467302 2.499027 4.802768 5.454299 6.702878 6.419749 6.829536 7.596901 6.678626 7.841547 3.210033 3.598941 3.690535 8.093589 7.840121 8.746137 9.036631 8.699528 9.892077 6.034509 6.726909 5.578843 0.964779 0.000000 2.987483 3.506847 4.275777 3.508056 3.587112 4.235120 3.688503 3.728292 5.094214 3.255437 2.355808 3.561539 4.078460 5.222304 4.985122 5.285528 6.580618 5.732047 6.719366 1.730061 2.162701 2.152041 6.924584 6.714666 7.664175 7.589146 7.330043 8.445749 4.787998 5.521045 4.511063 0.990677 1.567644 0.000000 8.662395 6.984649 8.472725 4.024096 3.872760 7.523642 7.929869 4.412582 8.272535 6.885502 7.163828 7.727004 7.074808 6.000823 5.662094 5.286018 2.782151 3.204991 1.801427 6.477650 6.904724 5.549695 4.211115 3.549421 4.907309 4.050646 3.916688 4.003218 5.391161 4.943740 6.122827 7.910749 8.597506 7.333193 0.000000 8.912974 7.229089 8.713409 4.203166 3.969401 7.948054 8.296926 4.770728 8.747264 7.005757 7.214461 7.977607 7.404514 6.496439 6.211857 5.732874 3.260313 3.487352 2.315020 6.420340 6.957128 5.546180 5.032178 4.302024 5.742967 4.920988 4.815513 4.910328 5.976896 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2.467357 4.340593 4.834609 3.144283 2.237887 3.911762 3.731753 4.377156 3.832489 1.833097 2.464129 3.893568 3.710984 4.480984 7.392914 6.776282 7.613907 3.206350 2.518751 3.454801 6.579130 6.804439 7.208827 6.952653 6.775607 7.912502 3.865960 4.820429 3.458126 3.122526 3.828598 2.972101 8.277341 8.536503 7.578901 6.376136 6.417611 5.579539 5.844029 6.427416 1.545383 5.236280 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:3.9505,.613,.8697;1.9537,-2.0877,1.3293;3.0698,3.4664,-.79;-.2801,-.1008,-1.1224;-.3911,-1.0744,-1.0858;2.0857,-.598,2.4263;2.8061,-.1149,1.9482;-.1704,.1661,-.181;2.3434,-.6249,3.3558;1.9839,-2.7404,.6013;2.5929,-2.3333,-.0497;2.6347,2.6334,-.5712;1.7044,2.8623,-.3347;.0182,3.0661,.1378;-.0805,2.2672,.7009;-.5735,2.9019,-.6088;-2.955,-2.2316,.322;-2.0668,-2.4714,-.0092;-3.3895,-1.7575,-.4208;2.1098,.5135,-2.3423;2.376,1.3054,-1.833;1.2382,.2744,-1.952;-2.6132,-.3009,2.1712;-2.7595,-1.0471,1.5334;-2.9158,-.6085,3.034;-3.3797,2.095,1.0311;-3.1826,1.2499,1.4905;-4.3429,2.1545,1.0186;-.1415,.7069,1.5179;-.9696,.3214,1.8742;.6115,.2408,1.9424;3.6664,-1.3464,-1.1334;4.3437,-1.7058,-1.7188;3.1288,-.716,-1.6766;-4.204,-.7826,-1.698;-4.0746,-1.1971,-2.5599;-3.6432,.0285,-1.7158;-2.5561,1.4291,-1.5563;-2.8113,1.7141,-.6526;-1.7374,.9018,-1.433;-.4075,-2.8396,-.6796;-.3234,-3.47,-1.4052;4.0001,-.0871,.1882;.4589,-2.8538,-.1992;3.5066,1.3593,.4171; 0.3632279 0.2153332 0.1899322 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= 1.02D-04 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 524 524 524 524 524 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22751505520 -1147.22751506 1 1.143313610008e+03 -5.595488982557e+03 1.863257056544e+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. PT17738.500S Thu Jul 18 18:46:19 2024 -19.12868 -19.12835 -19.12829 -19.12714 -19.12674 -19.12297 -19.12257 -19.12169 -19.11779 -19.11768 -19.11567 -19.11488 -19.11355 -19.11154 -19.11075 -1.02926 -1.02371 -1.02083 -1.01933 -1.01691 -1.01323 -1.01254 -1.00977 -1.00768 -1.00044 -0.99723 -0.99581 -0.99245 -0.99160 -0.98755 -0.54728 -0.54050 -0.53984 -0.53869 -0.53819 -0.53346 -0.53160 -0.52963 -0.52803 -0.52714 -0.52514 -0.52316 -0.52218 -0.52043 -0.51895 -0.44325 -0.43851 -0.43525 -0.42316 -0.42103 -0.41372 -0.40481 -0.39923 -0.39526 -0.39083 -0.38825 -0.38259 -0.37736 -0.37517 -0.36204 -0.32999 -0.32950 -0.32844 -0.32704 -0.32595 -0.32429 -0.32188 -0.32124 -0.32080 -0.31985 -0.31881 -0.31614 -0.31550 -0.31336 -0.31095 -0.00155 0.02337 0.03375 0.04089 0.05502 0.05913 0.06266 0.07551 0.08573 0.09137 0.10045 0.10459 0.10657 0.11264 0.11457 0.12146 0.12824 0.13179 0.13672 0.13928 0.14306 0.14651 0.15235 0.15496 0.15938 0.16413 0.16619 0.17323 0.17759 0.18204 0.18410 0.18729 0.19127 0.19794 0.20346 0.20771 0.20867 0.21402 0.21604 0.22158 0.22366 0.22390 0.22970 0.23674 0.23828 0.24093 0.24648 0.25037 0.25274 0.25548 0.25999 0.26510 0.26959 0.27391 0.27586 0.27870 0.28128 0.28600 0.28951 0.29171 0.29317 0.29535 0.29940 0.30048 0.30412 0.30688 0.31219 0.31512 0.32043 0.32384 0.33043 0.34342 0.35271 0.35404 0.36917 0.39657 0.40712 0.41101 0.42472 0.42604 0.44653 0.45216 0.45714 0.46472 0.47585 0.48824 0.49344 0.50301 0.50765 0.51057 0.52689 0.53392 0.53886 0.54178 0.54947 0.55149 0.56322 0.56712 0.57311 0.58179 0.59205 0.59478 0.60112 0.60268 0.60648 0.61894 0.62294 0.63730 0.64727 0.65404 0.65788 0.66303 0.66985 0.67674 0.68508 0.69230 0.69768 0.71221 0.73356 0.73724 0.93307 0.94349 0.95385 0.96741 0.97504 0.98023 0.98789 0.99381 0.99731 1.00389 1.00692 1.01623 1.01802 1.02496 1.03294 1.03771 1.04520 1.05084 1.06000 1.06485 1.06673 1.07024 1.07495 1.07809 1.08398 1.08641 1.09182 1.09685 1.10225 1.10401 1.10813 1.10966 1.11442 1.11963 1.12213 1.13096 1.13277 1.14139 1.14634 1.16248 1.16648 1.17121 1.18705 1.21255 1.22643 1.24434 1.25793 1.26331 1.27250 1.28393 1.29161 1.29696 1.30693 1.30857 1.31217 1.31451 1.32242 1.32486 1.34262 1.34303 1.34868 1.35269 1.35504 1.36420 1.37378 1.38188 1.38932 1.39935 1.40732 1.41610 1.41941 1.43698 1.43776 1.44029 1.44935 1.46562 1.46722 1.47629 1.48923 1.49400 1.51353 1.51740 1.52974 1.53723 1.54779 1.56040 1.56482 1.56724 1.56874 1.58936 1.59233 1.60229 1.61690 1.62509 1.63181 1.64514 1.65767 1.66008 1.67313 1.67995 1.69656 1.70258 1.70574 1.71305 1.71941 1.73001 1.74652 1.76027 1.76372 1.77237 1.77244 1.78005 1.79211 1.80522 1.81292 1.82086 1.82469 1.85045 1.86583 1.89297 2.03312 2.03804 2.04168 2.04700 2.04976 2.05278 2.06113 2.09252 2.19995 2.21864 2.23155 2.23657 2.24390 2.28744 2.29069 2.30823 2.32807 2.34414 2.34712 2.35497 2.36582 2.38134 2.39239 2.40747 2.42321 2.43924 2.45415 2.46510 2.47231 2.52205 2.54843 2.56573 2.56917 2.58012 2.59061 2.59783 2.61202 2.64956 2.67251 2.68658 2.69513 2.71088 2.71978 2.73802 2.74230 2.75456 2.76027 2.76300 2.77247 2.78912 2.79711 2.81161 2.82317 2.82724 2.84499 2.85933 2.86889 2.89838 2.91023 2.91962 3.07322 3.07642 3.07867 3.08246 3.08977 3.09232 3.09485 3.09960 3.10372 3.10692 3.11049 3.11564 3.12076 3.12439 3.12819 3.13408 3.14283 3.14440 3.14638 3.15085 3.16218 3.16429 3.17104 3.17511 3.17733 3.18372 3.18694 3.19279 3.19927 3.20712 3.29018 3.30613 3.31002 3.31223 3.31608 3.32033 3.32304 3.32660 3.34524 3.34856 3.35829 3.36239 3.37027 3.38412 3.39043 3.67947 3.69561 3.70267 3.71129 3.71282 3.71659 3.73640 3.73987 3.74455 3.75212 3.75895 3.76541 3.76733 3.77383 3.79809 3.90370 3.91642 3.92243 3.92457 3.92707 3.93168 3.93383 3.93636 3.94335 3.94963 3.95485 3.96094 3.98009 3.99790 4.01353 5.00534 5.01158 5.01449 5.02355 5.02499 5.02989 5.03238 5.03468 5.04526 5.04901 5.05961 5.06470 5.07903 5.10674 5.23897 5.37012 5.40089 5.40765 5.41534 5.43733 5.44143 5.45008 5.45698 5.46969 5.47799 5.47863 5.48550 5.50318 5.52858 5.55115 5.64870 5.66257 5.66844 5.67074 5.67637 5.68189 5.68506 5.69108 5.70122 5.72433 5.74070 5.76339 5.76740 5.77275 5.80526 49.87902 49.88590 49.90111 49.90415 49.91553 49.92211 49.92561 49.93391 49.93477 49.94185 49.94986 49.96040 49.97329 49.98035 49.99362 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 -0.736585 0.362907 0.351511 -0.784836 0.423830 -0.773968 0.414458 0.401760 0.348085 -0.718605 0.368484 -0.780478 0.412879 -0.649185 0.369133 0.283718 -0.767659 0.404430 0.395758 -0.777391 0.381530 0.404279 -0.774556 0.407900 0.349747 -0.737581 0.410276 0.323594 -0.876224 0.436195 0.445875 -0.770259 0.351439 0.404185 -0.747605 0.317301 0.409190 -0.777068 0.398156 0.368900 -0.795753 0.333568 0.364470 0.432836 0.391356 -0.00000 2.4929 -2.6394 1.3656 3.8789 -105.1154 -112.1825 -87.9246 2.3899 -11.6440 7.8767 -3.3746 -10.4417 13.8162 2.3899 -11.6440 7.8767 34.7160 8.9299 86.8847 54.7458 26.3532 -2.1447 -16.8728 -58.6973 -68.8558 -13.1078 -4326.4528 -2123.2917 -1078.4608 -303.3396 -452.3516 191.3211 56.2505 83.9432 39.8826 -995.3379 -719.4930 -519.9694 96.8775 -57.2642 44.4564 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CABRERA LAMSABHI 18-Jul-2024 0 Wavefunction 15-agua/ CONF173water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2275151 RMSD=8.327e-09 Dipole=-0.7067336,1.0577567,0.8429334 Quadrupole=4.7330912,-6.0484933,1.3154021,4.5130894,12.0726148,-1.3996129 PG=C01 [X(H30O15)] 0 0.5235672992 4.0479030626 -0.2330654047 0 -1.6379138293 2.1813765201 1.5935173225 0 3.0655948222 2.817757196 -2.1557298404 0 0.8297498722 -0.606783954 0.5518314 0 0.3090693624 -0.7372143353 1.3724441943 0 -1.8247713343 2.6878221619 -0.1809234322 0 -1.0145019814 3.2504524885 -0.2692393121 0 0.1879694157 -0.2124579592 -0.0822450018 0 -2.559807021 3.209147388 -0.5259695179 0 -1.3254393866 1.9699162879 2.4960302584 0 -0.4325140769 2.3721253345 2.5322313266 0 2.3781751137 2.4374308176 -1.5954315798 0 2.0588112451 1.6285543485 -2.0618081254 0 1.3427588691 0.1678021856 -2.7410812587 0 0.4630476803 0.2121186457 -2.3058584031 0 1.7503715658 -0.6247881003 -2.366739079 0 -2.0595135672 -2.8065697127 1.3231484031 0 -1.675638997 -2.0664337831 1.8339071384 0 -1.313113886 -3.4248086688 1.161651735 0 2.7388402012 1.3328037606 0.96502937 0 2.7500361607 1.7670491513 0.0882812089 0 2.0815681596 0.6085708844 0.8518806708 0 -2.6209578521 -1.8602929784 -1.1372391181 0 -2.4723891672 -2.2167110642 -0.2229550984 0 -3.5704366248 -1.9035084682 -1.3022146529 0 -0.7071914198 -2.8436079434 -2.8688857888 0 -1.4485779665 -2.5496016193 -2.2960904099 0 -0.9047118438 -3.7640106891 -3.0813666181 0 -0.9836122839 0.3401641068 -1.3076947873 0 -1.6710586099 -0.3579358344 -1.2695229706 0 -1.3790013236 1.1678902779 -0.9569753784 0 1.2155160807 3.1097796623 2.3307574642 0 1.7056630103 3.5687915624 3.023478548 0 1.8421882727 2.458261504 1.9254838464 0 0.0294632962 -4.5463859686 0.7318944712 0 0.5926602587 -4.6943648227 1.5016066357 0 0.5675112435 -3.9871670211 0.1232231686 0 1.3648669575 -2.8516323489 -0.9919488475 0 0.6739972351 -2.8159440487 -1.6880702421 0 1.2110509156 -2.0530377899 -0.4422751999 0 -0.8769436959 -0.6961639682 2.7409770542 0 -0.5426580895 -0.8547422683 3.6321545513 0 0.7789201173 3.8670916218 0.693855891 0 -1.0770414609 0.2727182307 2.6891372567 0 1.1515817223 3.5168739718 -0.7644578686 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:.5236,4.0479,-.2331;-1.6379,2.1814,1.5935;3.0656,2.8178,-2.1557;.8297,-.6068,.5518;.3091,-.7372,1.3724;-1.8248,2.6878,-.1809;-1.0145,3.2505,-.2692;.188,-.2125,-.0822;-2.5598,3.2091,-.526;-1.3254,1.9699,2.496;-.4325,2.3721,2.5322;2.3782,2.4374,-1.5954;2.0588,1.6286,-2.0618;1.3428,.1678,-2.7411;.463,.2121,-2.3059;1.7504,-.6248,-2.3667;-2.0595,-2.8066,1.3231;-1.6756,-2.0664,1.8339;-1.3131,-3.4248,1.1617;2.7388,1.3328,.965;2.75,1.767,.0883;2.0816,.6086,.8519;-2.621,-1.8603,-1.1372;-2.4724,-2.2167,-.223;-3.5704,-1.9035,-1.3022;-.7072,-2.8436,-2.8689;-1.4486,-2.5496,-2.2961;-.9047,-3.764,-3.0814;-.9836,.3402,-1.3077;-1.6711,-.3579,-1.2695;-1.379,1.1679,-.957;1.2155,3.1098,2.3308;1.7057,3.5688,3.0235;1.8422,2.4583,1.9255;.0295,-4.5464,.7319;.5927,-4.6944,1.5016;.5675,-3.9872,.1232;1.3649,-2.8516,-.9919;.674,-2.8159,-1.6881;1.2111,-2.053,-.4423;-.8769,-.6962,2.741;-.5427,-.8547,3.6322;.7789,3.8671,.6939;-1.077,.2727,2.6891;1.1516,3.5169,-.7645; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF173/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/ CONF173 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 1441.7239708021 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) -0.0483633168 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.390033 0.000000 3.416402 6.048539 0.000000 4.730319 3.866305 4.904832 0.000000 5.051833 3.515365 5.717016 0.980574 0.000000 2.714265 1.854735 5.275644 4.293931 4.324015 0.000000 1.732886 2.236387 4.515890 4.353584 4.510926 0.990398 0.000000 4.276219 3.445645 4.665005 0.984595 1.551179 3.531641 3.670511 0.000000 3.208816 2.529511 5.869791 5.216520 5.235284 0.964943 1.567030 4.410731 0.000000 3.896770 0.978205 6.452820 3.881254 3.355983 2.816168 3.063196 3.701441 3.491682 0.000000 3.371823 1.539662 5.866203 3.793309 3.400448 3.065820 2.993060 3.728345 3.818190 0.979999 0.000000 2.808778 5.134582 0.964950 4.034303 4.813300 4.441654 3.732298 3.756148 5.111063 5.538537 4.994181 0.000000 3.399194 5.228077 1.560973 3.652183 4.522449 4.443196 3.910129 3.287559 5.117491 5.687141 5.278712 0.986804 0.000000 4.692164 5.632729 3.214508 3.421467 4.336895 4.789380 4.601023 2.923619 5.420934 6.147702 5.984853 2.745144 1.762935 0.000000 4.360433 4.847386 3.685803 2.995240 3.801954 3.984793 3.944926 2.280436 4.613874 5.417257 5.373525 3.020668 2.147629 0.982484 0.000000 5.281255 5.919347 3.691267 3.060379 4.008925 5.341612 5.202069 2.798219 6.055174 6.311864 6.143809 3.219664 2.294705 0.966685 1.536659 0.000000 7.488518 5.013028 8.366743 3.712389 3.145608 5.701375 6.349430 3.708871 6.313350 4.972860 5.561285 7.463962 6.934613 6.077854 5.352148 5.735038 0.000000 6.818651 4.254774 7.889982 3.170374 2.432867 5.165727 5.755832 3.252984 5.846583 4.105261 4.661955 6.962655 6.540310 5.918873 5.186853 5.609039 0.977771 0.000000 7.820489 5.632168 8.315512 3.592354 3.146280 6.279216 6.833427 3.757623 6.957850 5.557317 6.021494 7.456070 6.877285 5.932271 5.329692 5.447440 0.982554 1.558375 0.000000 3.703327 4.502338 3.471454 2.752700 3.217879 4.896512 4.391853 3.160943 5.815445 4.389561 3.686977 2.811804 3.116353 4.128139 4.139308 3.988724 6.347193 5.638918 6.252349 0.000000 3.203548 4.657414 2.497829 3.088278 3.725417 4.674308 4.062026 3.242177 5.536369 4.737923 4.058033 1.850022 2.262710 3.541654 3.657872 3.570342 6.750900 6.109779 6.679573 0.978459 0.000000 3.928547 4.105885 3.859344 1.770358 2.285580 4.544168 4.221623 2.265479 5.495801 4.020471 3.500616 3.069534 3.087145 3.694522 3.570448 3.462713 5.388306 4.715573 5.280907 0.984542 1.540132 0.000000 6.753692 4.975791 7.433597 4.041241 4.018069 4.715273 5.427140 3.423221 5.106527 5.435947 6.013956 6.608457 5.909917 4.732497 3.895080 4.706024 2.695212 3.124713 3.072957 6.583528 6.595990 5.671476 0.000000 6.944152 4.831055 7.729861 3.754502 3.531391 4.947284 5.658397 3.333817 5.435016 5.122131 5.727963 6.860955 6.220870 5.155795 4.342176 4.996172 1.705531 2.210899 2.172684 6.416173 6.575784 5.465896 0.992483 0.000000 7.302277 5.367140 8.188758 4.947790 4.854339 5.038349 5.844925 4.298092 5.269078 5.871124 6.544507 7.369919 6.688863 5.522695 4.663923 5.574885 3.160845 3.667705 3.671580 7.444534 7.440084 6.549491 0.964673 1.571180 0.000000 7.480324 6.784523 6.840582 4.366563 4.843404 6.250668 6.632509 3.935687 6.749614 7.234264 7.513414 6.247443 5.319998 3.645164 3.320230 3.348870 4.404917 4.863965 4.117058 6.634490 6.477300 5.791271 2.761885 3.241893 3.396530 0.000000 7.188358 6.127565 7.014699 4.132309 4.453338 5.660924 6.159316 3.611321 6.126283 6.588295 6.969108 6.324987 5.460188 3.920952 3.358795 3.734056 3.679424 4.164359 3.569358 6.575899 6.476655 5.687329 1.786773 2.336000 2.430537 0.981931 0.000000 8.436753 7.598668 7.742080 5.116304 5.520072 7.133388 7.557963 4.775166 7.608832 8.010136 8.329923 7.172393 6.237125 4.541593 4.275720 4.173114 4.652957 5.256996 4.276103 7.458305 7.348229 6.596042 3.217029 3.608638 3.705798 0.965041 1.545069 0.000000 4.144122 3.497886 4.822210 2.764567 3.164635 2.736542 3.090165 1.783178 3.365494 4.152260 4.379225 3.972774 3.388949 2.737939 1.762257 3.086645 4.240381 4.017496 4.514561 4.472948 4.233779 3.759141 2.748084 3.151306 3.424289 3.556702 3.089315 4.471732 0.000000 5.030114 3.827036 5.771159 3.103756 3.323364 3.238104 3.801592 2.210606 3.750577 4.440466 4.841545 4.931185 4.299510 3.394846 2.439951 3.602954 3.587290 3.542635 3.929942 5.224848 5.089722 4.417771 1.782382 2.278701 2.448979 3.108950 2.430378 3.933371 0.980501 0.000000 3.526796 2.756665 4.890144 3.210070 3.450392 1.763848 2.223265 2.264048 2.397248 3.545330 3.810588 4.016931 3.640250 3.404583 2.475102 3.872222 4.632321 4.282274 5.058241 4.547298 4.301221 3.944660 3.277933 3.631778 3.788808 4.494313 3.951938 5.390885 0.982073 1.584654 0.000000 2.816391 3.089906 4.861752 4.138386 4.066863 3.966098 3.428229 4.232694 4.735380 2.789813 1.816791 4.149553 4.711667 5.864723 5.519135 6.024910 6.836979 5.949691 7.103634 2.709866 3.030904 3.032024 7.172667 6.963734 7.825400 8.134858 7.780342 9.001969 5.073980 5.772294 4.616453 0.000000 3.497424 3.892199 5.407187 4.930689 4.818514 4.848532 4.282829 5.123159 5.560770 3.467302 2.499027 4.802768 5.454299 6.702878 6.419749 6.829536 7.596901 6.678626 7.841547 3.210033 3.598941 3.690535 8.093589 7.840121 8.746137 9.036631 8.699528 9.892077 6.034509 6.726909 5.578843 0.964779 0.000000 2.987483 3.506847 4.275777 3.508056 3.587112 4.235120 3.688503 3.728292 5.094214 3.255437 2.355808 3.561539 4.078460 5.222304 4.985122 5.285528 6.580618 5.732047 6.719366 1.730061 2.162701 2.152041 6.924584 6.714666 7.664175 7.589146 7.330043 8.445749 4.787998 5.521045 4.511063 0.990677 1.567644 0.000000 8.662395 6.984649 8.472725 4.024096 3.872760 7.523642 7.929869 4.412582 8.272535 6.885502 7.163828 7.727004 7.074808 6.000823 5.662094 5.286018 2.782151 3.204991 1.801427 6.477650 6.904724 5.549695 4.211115 3.549421 4.907309 4.050646 3.916688 4.003218 5.391161 4.943740 6.122827 7.910749 8.597506 7.333193 0.000000 8.912974 7.229089 8.713409 4.203166 3.969401 7.948054 8.296926 4.770728 8.747264 7.005757 7.214461 7.977607 7.404514 6.496439 6.211857 5.732874 3.260313 3.487352 2.315020 6.420340 6.957128 5.546180 5.032178 4.302024 5.742967 4.920988 4.815513 4.910328 5.976896 5.622117 6.655683 7.872745 8.475531 7.273311 0.965166 0.000000 8.043085 6.713910 7.598753 3.417523 3.491352 7.097253 7.418890 3.799302 7.873278 6.685830 6.873425 6.892586 6.207629 5.105783 4.852355 4.347949 3.120079 3.412826 2.220660 5.807357 6.154319 4.893273 4.034686 3.534876 4.847279 3.447508 3.461833 3.533643 4.814489 4.485784 5.615190 7.460548 8.173089 6.812965 0.986257 1.549420 0.000000 6.991944 6.405662 6.032316 2.776500 3.343027 6.443377 6.589321 3.029503 7.235555 6.530779 6.552715 5.418964 4.658136 3.489547 3.453434 2.645278 4.133774 4.224533 3.483979 4.819447 4.941438 3.985771 4.109825 3.964721 5.035119 2.795779 3.115683 3.217000 3.975250 3.938580 4.866888 6.826501 7.580346 6.077353 2.761726 3.195275 1.780119 0.000000 7.017982 6.409911 6.138162 3.149890 3.717666 6.229509 6.454865 3.097263 6.936115 6.664001 6.778744 5.523654 4.670220 3.234009 3.097632 2.533838 4.066892 4.299637 3.527073 5.339908 5.335653 4.489979 3.474682 3.522129 4.358514 1.817353 2.223950 2.309205 3.585160 3.422904 4.540951 7.180419 8.001742 6.499207 3.044024 3.702583 2.159603 0.981407 0.000000 6.143117 5.494662 5.486338 1.795909 2.416230 5.635625 5.754132 2.136364 6.474331 5.590311 5.579522 4.780822 4.110439 3.199060 3.027108 2.456486 3.792245 3.676162 3.290250 3.972225 4.152473 3.084931 3.899284 3.693592 4.860502 3.192662 3.279761 3.790605 3.360493 3.444454 4.165053 5.860411 6.622768 5.133852 2.998601 3.337318 2.115369 0.981608 1.556425 0.000000 5.771701 3.189981 7.202013 2.777256 1.811407 4.570256 4.965492 3.055911 5.362502 2.714614 3.107329 6.262560 6.090133 5.977163 5.300104 5.744271 2.804019 1.827110 3.182768 4.510498 5.124373 3.744838 4.408780 3.693562 5.005995 6.009234 5.397596 6.581196 4.180562 4.102332 4.171524 4.362554 4.993947 4.243714 4.436462 4.436371 4.446323 4.858652 5.149305 4.041525 0.000000 6.333458 3.817544 7.746376 3.381328 2.417756 5.360330 5.682969 3.839676 6.154192 3.143600 3.410958 6.833544 6.734658 6.724472 6.116342 6.426320 3.382601 2.446535 3.647222 4.761003 5.502242 4.093626 5.298828 4.521138 5.883481 6.800455 6.231960 7.325728 5.101407 5.054359 5.084351 4.527940 4.999309 4.424501 4.729383 4.535514 4.832925 5.385959 5.799255 4.594822 0.964931 0.000000 0.978305 3.080927 3.801332 4.476418 4.677700 2.989168 2.127007 4.194554 3.614964 3.357892 2.661226 3.137257 3.773971 5.079513 4.738870 5.521589 7.279455 6.521603 7.600477 3.215188 2.943161 3.512808 6.907605 6.958751 7.496734 7.741779 7.421286 8.678747 4.421758 5.263849 3.829825 1.855690 2.524872 2.152266 8.446877 8.601494 7.877798 6.951728 7.095601 6.043630 5.268386 5.716282 0.000000 5.035200 2.271109 6.863774 2.996240 2.162163 3.824797 4.197952 3.084835 4.599796 1.726115 2.201714 5.914561 5.851781 5.945899 5.227383 5.861883 3.509016 2.561517 4.007574 4.319408 4.862510 3.669485 4.644843 4.077320 5.184966 6.382781 5.740734 7.044402 3.998493 4.052354 3.766517 3.665129 4.326584 3.725811 5.317793 5.373085 5.237852 5.410626 5.636126 4.522195 0.990686 1.563974 4.510572 0.000000 0.979169 3.889073 2.467357 4.340593 4.834609 3.144283 2.237887 3.911762 3.731753 4.377156 3.832489 1.833097 2.464129 3.893568 3.710984 4.480984 7.392914 6.776282 7.613907 3.206350 2.518751 3.454801 6.579130 6.804439 7.208827 6.952653 6.775607 7.912502 3.865960 4.820429 3.458126 3.122526 3.828598 2.972101 8.277341 8.536503 7.578901 6.376136 6.417611 5.579539 5.844029 6.427416 1.545383 5.236280 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:3.9505,.613,.8697;1.9537,-2.0877,1.3293;3.0698,3.4664,-.79;-.2801,-.1008,-1.1224;-.3911,-1.0744,-1.0858;2.0857,-.598,2.4263;2.8061,-.1149,1.9482;-.1704,.1661,-.181;2.3434,-.6249,3.3558;1.9839,-2.7404,.6013;2.5929,-2.3333,-.0497;2.6347,2.6334,-.5712;1.7044,2.8623,-.3347;.0182,3.0661,.1378;-.0805,2.2672,.7009;-.5735,2.9019,-.6088;-2.955,-2.2316,.322;-2.0668,-2.4714,-.0092;-3.3895,-1.7575,-.4208;2.1098,.5135,-2.3423;2.376,1.3054,-1.833;1.2382,.2744,-1.952;-2.6132,-.3009,2.1712;-2.7595,-1.0471,1.5334;-2.9158,-.6085,3.034;-3.3797,2.095,1.0311;-3.1826,1.2499,1.4905;-4.3429,2.1545,1.0186;-.1415,.7069,1.5179;-.9696,.3214,1.8742;.6115,.2408,1.9424;3.6664,-1.3464,-1.1334;4.3437,-1.7058,-1.7188;3.1288,-.716,-1.6766;-4.204,-.7826,-1.698;-4.0746,-1.1971,-2.5599;-3.6432,.0285,-1.7158;-2.5561,1.4291,-1.5563;-2.8113,1.7141,-.6526;-1.7374,.9018,-1.433;-.4075,-2.8396,-.6796;-.3234,-3.47,-1.4052;4.0001,-.0871,.1882;.4589,-2.8538,-.1992;3.5066,1.3593,.4171; 0.3632279 0.2153332 0.1899322 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 855 RedAO= T EigKep= 5.74D-05 NBF= 855 NBsUse= 855 1.00D-06 EigRej= -1.00D+00 NBFU= 855 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 938 938 938 938 938 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.23930976525 -1147.26684354054 -0.027533775285 -1147.26694975228 -0.000106211745 -1147.26696887013 -0.000019117843 -1147.26697916442 -0.000010294297 -1147.26697924703 -0.000000082602 -1147.26697926437 -0.000000017345 -1147.26697926481 -0.000000000440 -1147.26697926 8 1.143214769899e+03 -5.595830282259e+03 1.863657732146e+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. PT3640.300S Thu Jul 18 18:50:10 2024 -19.12841 -19.12810 -19.12802 -19.12688 -19.12641 -19.12286 -19.12235 -19.12138 -19.11760 -19.11734 -19.11564 -19.11487 -19.11341 -19.11150 -19.11055 -1.02842 -1.02285 -1.01999 -1.01848 -1.01602 -1.01217 -1.01164 -1.00876 -1.00673 -0.99952 -0.99629 -0.99492 -0.99148 -0.99057 -0.98649 -0.54636 -0.53948 -0.53884 -0.53767 -0.53719 -0.53251 -0.53062 -0.52851 -0.52701 -0.52616 -0.52417 -0.52215 -0.52127 -0.51941 -0.51792 -0.44330 -0.43849 -0.43516 -0.42319 -0.42113 -0.41372 -0.40494 -0.39939 -0.39538 -0.39093 -0.38828 -0.38277 -0.37744 -0.37533 -0.36219 -0.33029 -0.32977 -0.32872 -0.32723 -0.32619 -0.32454 -0.32208 -0.32142 -0.32100 -0.32013 -0.31912 -0.31634 -0.31574 -0.31355 -0.31111 -0.00246 0.02212 0.03238 0.03913 0.05317 0.05758 0.06123 0.07381 0.08453 0.09020 0.09912 0.10329 0.10538 0.11143 0.11346 0.12026 0.12695 0.13062 0.13510 0.13732 0.14191 0.14481 0.15040 0.15305 0.15788 0.16248 0.16441 0.17136 0.17534 0.17980 0.18120 0.18468 0.18795 0.19484 0.20025 0.20378 0.20539 0.21025 0.21208 0.21679 0.22063 0.22124 0.22488 0.23181 0.23451 0.23570 0.24246 0.24715 0.24840 0.25180 0.25571 0.26123 0.26492 0.26948 0.27163 0.27505 0.27791 0.28212 0.28454 0.28670 0.28942 0.29273 0.29555 0.29646 0.29905 0.30373 0.30516 0.30981 0.31256 0.31416 0.32050 0.32935 0.34225 0.34418 0.36072 0.38124 0.38771 0.39795 0.40856 0.41170 0.42675 0.43550 0.43912 0.44469 0.44877 0.46095 0.47472 0.47805 0.48086 0.48560 0.49790 0.49885 0.50600 0.50990 0.51349 0.51451 0.52319 0.52804 0.53166 0.53964 0.54303 0.55087 0.55267 0.55559 0.56068 0.56775 0.57534 0.57731 0.57798 0.58504 0.58667 0.60260 0.60848 0.61707 0.62549 0.63075 0.63571 0.63897 0.64081 0.64662 0.64929 0.65839 0.66530 0.66890 0.67727 0.68475 0.69505 0.69888 0.70076 0.70845 0.72034 0.72522 0.73007 0.73291 0.74163 0.74470 0.75165 0.76188 0.76877 0.77641 0.78729 0.79459 0.79557 0.79878 0.80935 0.81929 0.82254 0.83515 0.83788 0.84756 0.85050 0.85190 0.85295 0.85614 0.86657 0.87045 0.87435 0.87934 0.88293 0.89152 0.89396 0.89617 0.90010 0.90466 0.91143 0.91543 0.91769 0.92148 0.92537 0.92920 0.93112 0.93692 0.94255 0.95122 0.95334 0.96232 0.96768 0.96994 0.97564 0.97757 0.98040 0.99043 0.99371 0.99978 1.00603 1.00948 1.01806 1.01988 1.02335 1.02888 1.03300 1.03465 1.03825 1.04453 1.04936 1.05272 1.05518 1.05850 1.06572 1.07094 1.07353 1.08194 1.08504 1.08740 1.09226 1.09477 1.09600 1.10035 1.10393 1.10541 1.11031 1.11686 1.12439 1.12980 1.13307 1.14222 1.14537 1.14924 1.15682 1.15702 1.16501 1.17351 1.17478 1.17684 1.18713 1.18831 1.20047 1.20963 1.21366 1.22004 1.22564 1.22777 1.23392 1.24635 1.24927 1.25618 1.26253 1.27434 1.28049 1.28429 1.28740 1.29268 1.30610 1.30979 1.31711 1.32514 1.33007 1.33980 1.35146 1.35244 1.35922 1.36445 1.37844 1.38367 1.38566 1.39110 1.39667 1.40685 1.41358 1.41839 1.42755 1.43881 1.44224 1.45073 1.46018 1.47143 1.47313 1.47593 1.48120 1.48567 1.49395 1.51438 1.51731 1.52494 1.53708 1.54031 1.54440 1.55351 1.55746 1.56255 1.56772 1.56908 1.57267 1.58353 1.58654 1.59480 1.61029 1.61073 1.62935 1.63705 1.63935 1.64514 1.65780 1.66903 1.67880 1.69349 1.71011 1.71428 1.74176 1.74331 1.76756 1.77097 1.78040 1.78934 1.79911 1.83014 1.83330 1.84302 1.85433 1.87738 1.88279 1.89301 1.90246 1.91946 1.93398 1.95984 1.98228 2.02736 2.03584 2.06391 2.07568 2.10236 2.10505 2.12440 2.14238 2.14823 2.17363 2.18480 2.19806 2.22311 2.22668 2.23415 2.25962 2.26392 2.28107 2.29911 2.30732 2.32886 2.33748 2.35588 2.36527 2.37653 2.38876 2.42411 2.45417 2.71123 2.72696 2.73409 2.73719 2.74895 2.75080 2.75427 2.76016 2.77869 2.78788 2.79486 2.80044 2.80796 2.82214 2.83332 2.84599 2.86622 2.87876 2.88870 2.89529 2.90297 2.92103 2.92749 2.94684 2.96291 2.98053 2.99432 3.03838 3.05777 3.09399 3.11736 3.12684 3.13909 3.15045 3.16078 3.18389 3.19063 3.19456 3.19482 3.20686 3.21707 3.22669 3.23872 3.25535 3.26294 3.26818 3.28029 3.29057 3.29556 3.30032 3.31007 3.31523 3.32583 3.33473 3.33941 3.34938 3.35620 3.36125 3.37200 3.37439 3.37894 3.38857 3.39086 3.39582 3.40480 3.40859 3.41587 3.42353 3.42605 3.43226 3.43832 3.44385 3.45327 3.46365 3.46541 3.46970 3.47873 3.48037 3.48589 3.48958 3.49618 3.50016 3.50771 3.51499 3.51971 3.52768 3.53573 3.54019 3.54910 3.55571 3.56090 3.56819 3.57088 3.57923 3.58388 3.59968 3.61749 3.61858 3.62693 3.63455 3.64214 3.66624 3.67594 3.69990 3.74039 3.80681 3.82187 3.82999 3.83600 3.84417 3.85049 3.85530 3.89819 3.93091 3.96066 3.97257 3.97514 3.98241 4.01126 4.01527 4.02864 4.04098 4.04667 4.05776 4.06433 4.06996 4.08547 4.09199 4.10563 4.10961 4.13204 4.14019 4.15330 4.15380 4.15849 4.16431 4.17896 4.18686 4.19667 4.19770 4.21084 4.21822 4.22985 4.24410 4.25138 4.26551 4.28630 4.29574 4.31280 4.32138 4.32516 4.33959 4.34790 4.35674 4.35752 4.36651 4.37164 4.38184 4.39244 4.40807 4.41302 4.43408 4.43994 4.45416 4.50790 4.64283 4.64571 4.64699 4.64948 4.65329 4.65584 4.66400 4.69271 4.73112 4.74292 4.74820 4.75182 4.77449 4.81201 4.82566 4.83136 4.84563 4.85563 4.86303 4.87004 4.88128 4.88792 4.89305 4.89696 4.90868 4.92230 4.92519 4.93477 4.94927 4.96754 5.02758 5.03631 5.04951 5.05156 5.05267 5.05728 5.07938 5.08685 5.15250 5.15641 5.16445 5.17045 5.17700 5.18202 5.18748 5.19613 5.20562 5.20823 5.21499 5.22443 5.22615 5.23073 5.24576 5.25124 5.25911 5.26966 5.27832 5.28290 5.28595 5.29172 5.30116 5.30458 5.30852 5.31607 5.32824 5.33501 5.33836 5.34256 5.34414 5.35032 5.36194 5.36594 5.37033 5.37724 5.38442 5.39287 5.39528 5.39957 5.40462 5.41234 5.41842 5.42623 5.42883 5.43228 5.43623 5.44820 5.45358 5.45948 5.46240 5.46930 5.47022 5.47407 5.47879 5.48176 5.49074 5.49911 5.50848 5.53204 5.54012 5.55419 5.56465 5.56677 5.56809 5.57337 5.57659 5.57808 5.58295 5.58548 5.58720 5.59168 5.59458 5.59838 5.59928 5.60414 5.61150 5.61333 5.62016 5.62385 5.63628 5.64254 5.65228 5.65566 5.65712 5.68412 5.69959 5.70860 5.71563 5.72306 5.72918 5.74032 5.75030 5.75833 5.76486 5.78151 5.78872 5.80938 5.82582 5.83002 5.86002 5.88234 5.90416 5.90854 5.93312 5.93723 5.95306 5.96449 5.96968 6.00586 6.01166 6.05054 6.94261 6.94367 6.94895 6.95429 6.96131 6.97244 6.97371 6.99438 6.99899 7.00421 7.01067 7.01339 7.01625 7.01927 7.02734 7.03191 7.03571 7.03948 7.05069 7.06396 7.07025 7.08015 7.08871 7.10155 7.10804 7.12653 7.13725 7.14942 7.16186 7.19518 14.37666 14.37792 14.38123 14.38279 14.38529 14.38730 14.38908 14.38993 14.39281 14.39407 14.39772 14.40370 14.40496 14.40646 14.41021 14.41085 14.41156 14.41357 14.41838 14.42401 14.42892 14.43053 14.43557 14.44132 14.44309 14.44617 14.44779 14.44815 14.46189 14.46451 14.46553 14.46676 14.47194 14.47580 14.48116 14.48529 14.49088 14.49969 14.50425 14.51092 14.51822 14.53957 14.54606 14.57820 14.63458 14.66733 14.67041 14.67418 14.67753 14.68198 14.68284 14.68645 14.68845 14.69232 14.69768 14.69884 14.70217 14.73628 14.74353 14.75706 15.05290 15.05567 15.06064 15.06295 15.06496 15.06653 15.07346 15.07575 15.07921 15.08043 15.08218 15.08444 15.08714 15.08966 15.09387 50.01342 50.01591 50.02587 50.02969 50.03133 50.03958 50.04744 50.05145 50.06213 50.07458 50.08166 50.08886 50.10476 50.12006 50.15851 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 -0.838036 0.396557 0.304981 -0.882728 0.433200 -0.792893 0.482913 0.500121 0.313793 -0.817180 0.408923 -0.770194 0.475171 -0.731309 0.433804 0.280693 -0.865002 0.435996 0.452974 -0.893445 0.405441 0.479981 -0.792770 0.482618 0.304853 -0.779431 0.474544 0.295803 -0.925283 0.447375 0.472684 -0.763173 0.310781 0.464301 -0.806360 0.296299 0.499270 -0.897788 0.441563 0.451126 -0.803721 0.282145 0.403621 0.500768 0.427013 -0.00000 2.4362 -2.5555 1.4162 3.8040 -103.7563 -110.3648 -87.1571 2.3566 -11.2737 7.5367 -3.3302 -9.9387 13.2689 2.3566 -11.2737 7.5367 33.4615 9.6392 84.7054 53.1606 25.1265 -1.8459 -15.8814 -57.5430 -66.8285 -12.1710 -4276.6233 -2094.7745 -1070.1071 -291.6270 -437.2434 185.5909 54.3499 81.0754 36.8366 -983.0928 -716.3323 -516.7833 94.0216 -56.2487 43.6570 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CABRERA LAMSABHI 18-Jul-2024 0 Single Point 15-agua/ CONF173 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2669793 RMSD=7.066e-09 Dipole=-0.7133358,1.0435815,0.8012319 Quadrupole=4.611946,-5.9048944,1.2929484,4.3882597,11.56387,-1.3641904 PG=C01 [X(H30O15)] 0 0.5235672992 4.0479030626 -0.2330654047 0 -1.6379138293 2.1813765201 1.5935173225 0 3.0655948222 2.817757196 -2.1557298404 0 0.8297498722 -0.606783954 0.5518314 0 0.3090693624 -0.7372143353 1.3724441943 0 -1.8247713343 2.6878221619 -0.1809234322 0 -1.0145019814 3.2504524885 -0.2692393121 0 0.1879694157 -0.2124579592 -0.0822450018 0 -2.559807021 3.209147388 -0.5259695179 0 -1.3254393866 1.9699162879 2.4960302584 0 -0.4325140769 2.3721253345 2.5322313266 0 2.3781751137 2.4374308176 -1.5954315798 0 2.0588112451 1.6285543485 -2.0618081254 0 1.3427588691 0.1678021856 -2.7410812587 0 0.4630476803 0.2121186457 -2.3058584031 0 1.7503715658 -0.6247881003 -2.366739079 0 -2.0595135672 -2.8065697127 1.3231484031 0 -1.675638997 -2.0664337831 1.8339071384 0 -1.313113886 -3.4248086688 1.161651735 0 2.7388402012 1.3328037606 0.96502937 0 2.7500361607 1.7670491513 0.0882812089 0 2.0815681596 0.6085708844 0.8518806708 0 -2.6209578521 -1.8602929784 -1.1372391181 0 -2.4723891672 -2.2167110642 -0.2229550984 0 -3.5704366248 -1.9035084682 -1.3022146529 0 -0.7071914198 -2.8436079434 -2.8688857888 0 -1.4485779665 -2.5496016193 -2.2960904099 0 -0.9047118438 -3.7640106891 -3.0813666181 0 -0.9836122839 0.3401641068 -1.3076947873 0 -1.6710586099 -0.3579358344 -1.2695229706 0 -1.3790013236 1.1678902779 -0.9569753784 0 1.2155160807 3.1097796623 2.3307574642 0 1.7056630103 3.5687915624 3.023478548 0 1.8421882727 2.458261504 1.9254838464 0 0.0294632962 -4.5463859686 0.7318944712 0 0.5926602587 -4.6943648227 1.5016066357 0 0.5675112435 -3.9871670211 0.1232231686 0 1.3648669575 -2.8516323489 -0.9919488475 0 0.6739972351 -2.8159440487 -1.6880702421 0 1.2110509156 -2.0530377899 -0.4422751999 0 -0.8769436959 -0.6961639682 2.7409770542 0 -0.5426580895 -0.8547422683 3.6321545513 0 0.7789201173 3.8670916218 0.693855891 0 -1.0770414609 0.2727182307 2.6891372567 0 1.1515817223 3.5168739718 -0.7644578686