Gaussian 16 GINC-HORCAJUELO LAMSABHI Optimization 15-agua/ CONF52 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:-.1112,-2.2523,1.7397;-.5022,2.5389,-1.9209;-1.1481,-.0898,-.7901;2.2383,.2544,2.0084;2.7384,-.303,2.6125;.3537,3.6539,1.2882;.4312,4.4751,1.7835;2.0966,-.2855,1.2048;1.2798,3.3777,1.0633;.0726,2.0658,-2.5753;-.1764,2.396,-3.4439;-.616,-.4075,-1.5597;-.4069,.3991,-2.0717;-2.0003,.5813,.5169;-1.4123,.7287,1.2908;-2.697,-.0517,.8005;-2.1637,-3.3768,.4163;-1.385,-3.0324,.9168;-2.3586,-4.2368,.8027;-.3372,1.2665,2.5898;-.161,2.1611,2.24;.5139,.8082,2.4686;-3.8599,-1.321,1.1413;-3.3198,-2.1014,.898;-4.4923,-1.2353,.4209;1.7527,-3.5722,-1.4728;2.2139,-3.4566,-2.3094;.7993,-3.496,-1.7079;2.8025,2.735,.7552;2.7676,2.3913,-.1648;2.7484,1.9276,1.2958;2.6485,1.5462,-1.7133;2.5234,.6496,-1.3747;1.7675,1.7922,-2.0575;-1.49,3.1458,-.692;-.8434,3.4368,-.0178;-1.8467,2.3199,-.324;-.8816,-3.1494,-2.0806;-1.3631,-3.3663,-1.261;-.8307,-2.1765,-2.0537;1.691,-1.0857,-.3342;1.8575,-1.9816,-.7053;-.5421,-1.4596,2.0767;.8599,-.792,-.779;.4998,-1.9156,1.064; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6372132/Gau-186035.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6372132/" chk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF52/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/ CONF52 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 2 2 3 3 4 4 4 4 6 6 6 6 8 9 10 10 10 12 12 12 14 14 14 15 16 17 17 17 17 20 20 23 23 26 26 26 28 29 29 30 32 32 35 35 38 38 41 41 18 43 45 10 35 12 14 5 8 22 31 7 9 21 36 41 29 11 13 34 13 40 44 15 16 37 20 23 18 19 24 39 21 22 24 25 27 28 42 38 30 31 32 33 34 36 37 39 40 42 44 1.7053 0.9632 0.9712 0.9911 1.6895 0.9881 1.6985 0.9621 0.9784 1.8687 1.8888 0.9621 0.9922 1.8437 1.785 1.7814 1.6812 0.9621 1.8059 1.7932 0.978 1.8492 1.7134 0.983 0.9832 1.9374 1.7699 1.7548 0.9877 0.9628 1.7875 1.8586 0.9766 0.9742 0.9798 0.9624 0.9622 0.9849 1.7692 1.7563 0.9827 0.9732 1.7682 0.9666 0.9773 0.9784 0.9719 0.975 0.9746 0.9839 0.9873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 43 5 5 5 8 8 22 7 7 7 9 9 21 2 2 2 11 11 13 3 3 3 13 13 40 10 3 3 3 15 15 16 18 18 18 19 19 24 15 15 21 16 16 24 27 27 28 9 9 30 4 30 30 33 2 2 36 14 28 28 39 8 8 42 1 1 1 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 13 14 14 14 14 14 14 17 17 17 17 17 17 20 20 20 23 23 23 26 26 26 29 29 29 31 32 32 32 35 35 35 37 38 38 38 41 41 41 43 45 45 8 22 31 22 31 31 9 21 36 21 36 36 11 13 34 13 34 34 13 40 44 40 44 44 12 15 16 37 16 37 37 19 24 39 24 39 39 21 22 22 24 25 25 28 42 42 30 31 31 29 33 34 34 36 37 37 35 39 40 40 42 44 44 102.1911 107.0263 103.8651 105.7425 119.7832 127.5671 103.4198 102.5973 94.5636 106.2155 116.6016 122.3085 98.7532 115.2268 95.2777 106.3909 95.8785 115.49 119.9833 123.8985 91.6968 104.942 116.9385 100.4307 132.3727 103.8571 90.4028 164.5583 111.4026 108.8517 88.9024 107.0586 99.1882 139.394 105.527 97.1516 96.6497 113.4673 117.0332 121.1809 97.184 107.2462 103.2267 99.3537 103.0445 104.3165 104.3081 103.9343 95.2403 105.8426 99.497 103.1798 163.6432 98.3516 104.4078 103.8961 102.8075 100.6488 103.5494 162.9332 104.5023 98.1161 102.984 134.1322 116.5683 104.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 10 12 4 6 14 14 1 6 4 17 26 29 10 6 17 12 26 12 10 12 4 6 14 14 1 6 4 17 26 29 10 6 17 12 26 12 2 3 8 9 15 16 18 21 22 24 28 30 34 36 39 40 42 44 2 3 8 9 15 16 18 21 22 24 28 30 34 36 39 40 42 44 35 14 41 29 20 23 17 20 20 23 38 32 32 35 38 38 41 41 35 14 41 29 20 23 17 20 20 23 38 32 32 35 38 38 41 41 1 1 1 1 1 1 2 3 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 3 1 2 1 1 1 1 2 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 -2 172.3073 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 182.4288 180.8389 173.5772 188.2973 176.6607 174.0319 170.6473 188.7256 173.205 176.4932 172.0377 172.9082 169.6045 167.1281 165.6027 174.1737 177.8401 181.2434 175.8438 171.6767 181.7047 175.6283 186.7665 183.3907 171.7682 189.2456 182.8507 173.8441 182.4569 178.7888 179.8992 175.9491 181.1788 192.707 176.1328 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 43 43 43 45 45 45 5 5 8 8 31 31 5 5 22 22 31 31 7 7 9 9 36 36 7 7 21 21 36 36 7 7 9 9 21 21 2 2 11 11 13 13 11 11 13 13 34 34 13 13 13 40 40 40 44 44 44 5 8 22 2 11 34 3 40 44 3 3 13 13 44 44 3 3 13 13 40 40 3 3 16 16 37 37 3 3 15 15 37 37 3 15 16 18 18 19 19 39 39 18 18 19 19 24 24 27 27 42 42 27 27 28 28 9 9 31 31 9 30 2 36 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 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 4 4 4 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 26 26 26 26 26 26 26 26 29 29 29 29 29 29 35 35 17 17 17 17 17 17 20 20 20 20 20 20 41 41 41 41 41 41 20 20 20 20 20 20 29 29 29 29 29 29 35 35 35 35 35 35 32 32 32 32 32 32 35 35 35 35 35 35 14 14 14 14 14 14 14 14 14 31 31 31 13 13 13 13 13 13 38 38 38 38 38 38 41 41 41 41 41 41 20 20 20 20 20 20 23 23 23 23 23 23 37 37 37 23 23 23 23 23 23 38 38 38 38 38 38 38 38 38 38 41 41 41 41 32 32 32 32 31 31 37 37 19 24 39 19 24 39 15 21 15 21 15 21 42 44 42 44 42 44 15 22 15 22 15 22 30 31 30 31 30 31 2 37 2 37 2 37 30 33 30 33 30 33 36 37 36 37 36 37 15 16 37 15 16 37 15 16 37 29 29 29 12 12 12 10 10 10 28 39 28 39 28 39 8 42 8 42 8 42 21 22 21 22 21 22 24 25 24 25 24 25 35 35 35 16 25 16 25 16 25 28 40 28 40 28 40 39 40 39 40 8 44 8 44 33 34 33 34 4 4 14 14 -118.7031 -2.2947 119.6598 133.4698 -110.1218 11.8327 -123.3701 137.4751 -3.759 -102.9138 99.2974 0.1426 1.3459 151.181 -125.8864 23.9487 137.7663 -72.3987 139.2906 -112.7516 -108.1504 -0.1925 7.72 115.6778 -139.7522 114.3111 100.1029 -5.8338 2.0417 -103.895 130.6007 -126.887 -3.7133 98.799 -104.2412 -1.7289 -6.8543 94.3183 129.5642 -129.2632 -102.9976 -1.8251 -132.2315 121.8822 105.046 -0.8403 12.6372 -93.2491 -95.3613 146.072 3.4668 107.656 -10.9107 -153.5159 11.3273 -107.2394 110.1554 164.9024 43.3935 -61.4633 -48.7181 -161.4808 67.1224 44.0077 -164.5749 -60.993 -115.1931 -10.1673 91.9573 -163.0169 -15.1289 89.8969 -25.055 131.6814 83.8401 -119.4235 -142.2812 14.4552 88.173 -17.1691 -149.2543 105.4036 -1.9371 -107.2792 32.4995 -73.8891 -86.6047 167.0067 138.6161 32.2275 -65.5454 45.9626 176.1474 46.4706 151.4413 156.5313 -98.498 -54.2915 50.6792 33.7036 -65.7759 -76.9092 -176.3886 133.8148 34.3353 173.6495 -81.3214 -81.7277 23.3014 -128.3463 86.9639 126.6931 -17.9968 -98.8421 7.1164 3.5054 109.4639 61.2971 -47.5748 61.6499 -44.4511 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1455.0733182437 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= 1.18D-04 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Berny optimization. local minimum Step number 32 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00127 0.00235 0.00281 0.00315 0.00338 0.00376 0.00405 0.00423 0.00478 0.00508 0.00599 0.00680 0.00758 0.00818 0.00848 0.00923 0.00974 0.01052 0.01087 0.01217 0.01254 0.01325 0.01573 0.01730 0.01955 0.02214 0.02383 0.02476 0.02673 0.02805 0.02929 0.03066 0.03231 0.03436 0.03516 0.03656 0.03723 0.03850 0.03928 0.04072 0.04104 0.04295 0.04423 0.04521 0.04623 0.04785 0.04843 0.04960 0.05075 0.05152 0.05261 0.05328 0.05434 0.05485 0.05545 0.05600 0.05715 0.05813 0.05871 0.05983 0.06054 0.06099 0.06289 0.06326 0.06445 0.06520 0.06575 0.06628 0.06667 0.06779 0.06875 0.07001 0.07014 0.07118 0.07229 0.07442 0.07516 0.07679 0.07721 0.07946 0.08081 0.08541 0.08671 0.08871 0.09106 0.09443 0.09655 0.09888 0.10402 0.10909 0.11099 0.11679 0.13137 0.13851 0.15604 0.17144 0.22362 0.38522 0.39748 0.41125 0.43039 0.45613 0.46320 0.47055 0.47804 0.48159 0.49255 0.49697 0.49881 0.50140 0.50310 0.50533 0.50840 0.50952 0.51209 0.51518 0.51796 0.52776 0.53713 0.53992 0.54901 0.54977 0.55013 0.55031 0.55054 0.55484 0.64733 1.91970 -1.68777601e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 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 3.27938 1.82669 1.84727 1.87015 3.28765 1.86600 3.27967 1.82344 1.85417 3.48153 3.49946 1.82320 1.87085 3.51459 3.39983 3.38541 3.28261 1.82289 3.45872 3.43895 1.84913 3.45879 3.26913 1.85837 1.85631 3.54134 3.39820 3.39316 1.86817 1.82423 3.39568 3.47085 1.84893 1.84953 1.85642 1.82380 1.82359 1.86435 3.42697 3.36385 1.85809 1.84748 3.41899 1.84093 1.84963 1.85288 1.84557 1.85042 1.84876 1.85643 1.86944 1.87313 1.89146 1.81796 1.85182 2.09710 2.25121 1.78370 1.81512 1.60246 1.85951 2.12591 2.13998 1.69124 2.00642 1.59133 1.86464 1.64426 2.01711 2.16426 2.20546 1.48077 1.83699 2.02871 1.75988 2.34730 1.83941 1.48497 2.87529 1.91726 1.87682 1.49481 1.87749 1.74002 2.49241 1.85099 1.72024 1.70860 2.02270 2.05471 2.02396 1.71849 1.97156 1.80835 1.75378 1.89614 1.83703 1.83731 1.95149 1.62309 1.86645 1.75273 1.78977 2.84251 1.72551 1.82691 1.82572 1.82107 1.79516 1.81463 2.88471 1.83229 1.74823 1.80313 2.28426 2.12631 1.82759 2.96184 3.13024 3.09854 2.97678 3.30514 3.10291 3.02360 3.00439 3.24702 3.01324 3.00808 2.95728 3.06557 3.00891 2.95099 2.94062 2.98367 3.14160 3.15022 3.08764 2.95440 3.14456 3.00079 3.25428 3.16130 2.98346 3.27847 3.26846 3.06026 3.20025 3.16298 3.14914 3.06565 3.14411 3.37651 3.14111 -2.09569 0.00681 2.04836 2.25587 -1.92481 0.11674 -2.10845 2.38720 -0.04000 -1.82753 1.77541 -0.01212 -0.14168 2.61307 -2.34243 0.41232 2.31572 -1.21271 2.33776 -1.95037 -1.96793 0.02713 0.03984 2.03490 -2.43392 2.00935 1.66611 -0.17381 0.06380 -1.77611 2.19956 -2.23725 -0.13863 1.70774 -1.83197 0.01441 -0.30600 1.48075 2.12725 -2.36918 -1.90741 -0.12066 -2.22926 2.18575 1.84725 -0.02092 0.38603 -1.48214 -1.67206 2.57247 0.04922 1.78455 -0.25411 -2.77736 0.22489 -1.81377 1.94617 2.73744 0.56077 -1.23776 -0.76358 -2.74584 1.24942 0.69253 -2.87615 -1.15906 -2.04400 -0.18964 1.50160 -2.92722 -0.32415 1.53022 -0.50117 2.35440 1.40649 -2.02112 -2.52231 0.33327 1.55587 -0.30895 -2.62163 1.79674 0.05463 -1.81019 0.61545 -1.28984 -1.42728 2.95062 2.37259 0.46730 -1.22032 0.68942 3.08114 0.75940 2.70895 2.70249 -1.63114 -1.00848 0.94107 0.70290 -1.07932 -1.25370 -3.03593 2.47635 0.69413 2.86710 -1.56956 -1.45794 0.38859 -2.04607 1.57131 2.39134 -0.27447 -1.66262 0.19981 0.13091 1.99334 1.29808 -0.62436 1.18572 -0.70928 0.00001 -0.00002 -0.00003 -0.00003 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00002 -0.00000 0.00002 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00003 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00004 -0.00002 -0.00002 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0.00005 0.00010 -0.00021 0.00002 0.00030 -0.00006 -0.00001 -0.00015 0.00007 -0.00005 -0.00011 0.00021 -0.00010 0.00004 0.00012 -0.00042 0.00032 0.00012 -0.00011 -0.00007 0.00005 0.00025 -0.00011 0.00002 0.00004 -0.00016 0.00002 -0.00007 0.00056 0.00014 0.00010 0.00009 0.00009 -0.00024 0.00003 -0.00017 -0.00006 0.00002 -0.00017 -0.00001 -0.00006 -0.00025 -0.00010 0.00075 0.00086 0.00017 0.00028 0.00036 0.00047 -0.00098 -0.00121 0.00006 -0.00017 0.00012 -0.00011 -0.00019 -0.00033 -0.00022 -0.00036 -0.00002 -0.00016 0.00035 0.00050 -0.00006 0.00009 -0.00009 0.00006 -0.00024 -0.00022 -0.00001 0.00001 0.00016 0.00018 -0.00022 -0.00006 -0.00102 -0.00087 -0.00032 -0.00017 0.00075 0.00077 0.00018 0.00020 -0.00014 -0.00012 0.00019 0.00019 0.00019 -0.00036 -0.00037 -0.00037 -0.00018 -0.00018 -0.00018 0.00041 -0.00046 -0.00039 -0.00031 -0.00047 -0.00033 0.00010 0.00079 0.00016 0.00016 0.00040 -0.00051 -0.00027 0.00017 0.00040 0.00038 0.00010 0.00031 0.00003 0.00019 -0.00010 -0.00008 0.00001 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0.00010 0.00005 -0.00012 -0.00010 -0.00005 0.00004 -0.00004 -0.00003 0.00004 0.00001 -0.00001 0.00009 -0.00005 -0.00007 -0.00003 0.00008 -0.00002 -0.00001 0.00001 -0.00002 0.00009 -0.00001 -0.00001 0.00012 -0.00013 -0.00001 0.00005 -0.00000 -0.00011 0.00010 -0.00006 -0.00003 -0.00012 0.00006 0.00003 0.00005 0.00010 0.00010 0.00001 0.00002 0.00010 -0.00001 -0.00002 -0.00009 -0.00008 0.00005 0.00007 0.00009 -0.00013 0.00003 0.00011 -0.00018 0.00003 0.00007 0.00056 -0.00005 0.00010 -0.00003 -0.00009 -0.00010 0.00003 0.00004 -0.00016 0.00014 -0.00004 -0.00012 -0.00010 -0.00008 -0.00016 -0.00010 -0.00003 -0.00016 0.00006 0.00012 0.00017 0.00000 -0.00012 -0.00006 0.00007 0.00007 0.00015 0.00007 0.00007 0.00015 0.00006 0.00005 -0.00002 -0.00003 0.00001 0.00001 -0.00043 -0.00003 -0.00023 0.00016 -0.00025 0.00014 0.00002 0.00001 0.00004 0.00003 0.00011 0.00010 -0.00009 -0.00011 -0.00009 -0.00011 -0.00002 -0.00004 -0.00009 -0.00006 -0.00015 -0.00013 -0.00015 -0.00012 -0.00016 0.00003 -0.00019 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-0.00012 -0.00000 0.00022 -0.00031 -0.00021 3.27966 1.82668 1.84726 1.87011 3.28780 1.86601 3.27962 1.82343 1.85420 3.48179 3.49993 1.82320 1.87087 3.51475 3.39928 3.38477 3.28247 1.82288 3.45910 3.43859 1.84914 3.45881 3.26945 1.85839 1.85630 3.54147 3.39797 3.39305 1.86814 1.82423 3.39567 3.47089 1.84892 1.84951 1.85640 1.82379 1.82359 1.86436 3.42707 3.36362 1.85813 1.84746 3.41874 1.84096 1.84964 1.85291 1.84556 1.85042 1.84875 1.85642 1.86940 1.87337 1.89144 1.81799 1.85181 2.09614 2.25204 1.78359 1.81534 1.60240 1.85951 2.12631 2.13963 1.69108 2.00669 1.59126 1.86455 1.64417 2.01717 2.16489 2.20511 1.48081 1.83698 2.02889 1.75995 2.34737 1.83909 1.48469 2.87492 1.91737 1.87674 1.49472 1.87749 1.74005 2.49246 1.85096 1.72036 1.70876 2.02241 2.05465 2.02417 1.71839 1.97144 1.80833 1.75402 1.89625 1.83710 1.83731 1.95116 1.62262 1.86627 1.75274 1.78965 2.84209 1.72573 1.82697 1.82567 1.82096 1.79523 1.81463 2.88455 1.83258 1.74837 1.80310 2.28415 2.12642 1.82763 2.96192 3.12994 3.09849 2.97713 3.30515 3.10300 3.02331 3.00449 3.24708 3.01295 3.00831 2.95725 3.06617 3.00898 2.95067 2.94091 2.98371 3.14139 3.15017 3.08774 2.95449 3.14459 3.00077 3.25420 3.16104 2.98340 3.27824 3.26892 3.06037 3.20019 3.16312 3.14936 3.06558 3.14414 3.37621 3.14099 -2.09561 0.00672 2.04850 2.25587 -1.92499 0.11679 -2.10764 2.38812 -0.03985 -1.82728 1.77578 -0.01164 -0.14309 2.61183 -2.34261 0.41231 2.31559 -1.21268 2.33758 -1.95070 -1.96810 0.02680 0.03993 2.03484 -2.43365 2.00974 1.66596 -0.17383 0.06369 -1.77610 2.19924 -2.23753 -0.13879 1.70763 -1.83195 0.01447 -0.30638 1.48072 2.12604 -2.37005 -1.90780 -0.12071 -2.22826 2.18676 1.84758 -0.02059 0.38632 -1.48185 -1.67196 2.57261 0.04935 1.78399 -0.25462 -2.77788 0.22467 -1.81394 1.94599 2.73806 0.56041 -1.23801 -0.76422 -2.74655 1.24885 0.69296 -2.87499 -1.15859 -2.04395 -0.18922 1.50091 -2.92756 -0.32412 1.53060 -0.50088 2.35467 1.40671 -2.02091 -2.52214 0.33341 1.55573 -0.30898 -2.62179 1.79668 0.05457 -1.81014 0.61545 -1.29006 -1.42740 2.95028 2.37242 0.46692 -1.22031 0.68953 3.08139 0.75960 2.70935 2.70256 -1.63088 -1.00847 0.94128 0.70276 -1.07959 -1.25389 -3.03624 2.47641 0.69406 2.86736 -1.56920 -1.45815 0.38848 -2.04624 1.57083 2.39137 -0.27473 -1.66268 0.19976 0.13078 1.99322 1.29808 -0.62414 1.18541 -0.70949 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000009 0.001785 0.000347 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.183803e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 2 2 3 3 4 4 4 4 6 6 6 6 8 9 10 10 10 12 12 12 14 14 14 15 16 17 17 17 17 20 20 23 23 26 26 26 28 29 29 30 32 32 35 35 38 38 41 41 18 43 45 10 35 12 14 5 8 22 31 7 9 21 36 41 29 11 13 34 13 40 44 15 16 37 20 23 18 19 24 39 21 22 24 25 27 28 42 38 30 31 32 33 34 36 37 39 40 42 44 1.7354 0.9666 0.9775 0.9896 1.7397 0.9874 1.7355 0.9649 0.9812 1.8423 1.8518 0.9648 0.99 1.8598 1.7991 1.7915 1.7371 0.9646 1.8303 1.8198 0.9785 1.8303 1.7299 0.9834 0.9823 1.874 1.7983 1.7956 0.9886 0.9653 1.7969 1.8367 0.9784 0.9787 0.9824 0.9651 0.965 0.9866 1.8135 1.7801 0.9833 0.9776 1.8093 0.9742 0.9788 0.9805 0.9766 0.9792 0.9783 0.9824 0.9893 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 43 5 5 5 8 8 22 7 7 7 9 9 21 2 2 2 11 11 13 3 3 3 13 13 40 10 3 3 3 15 15 16 18 18 18 19 19 24 15 15 21 16 16 24 27 27 28 9 9 30 4 30 30 33 2 2 36 14 28 28 39 8 8 42 1 1 1 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 13 14 14 14 14 14 14 17 17 17 17 17 17 20 20 20 23 23 23 26 26 26 29 29 29 31 32 32 32 35 35 35 37 38 38 38 41 41 41 43 45 45 8 22 31 22 31 31 9 21 36 21 36 36 11 13 34 13 34 34 13 40 44 40 44 44 12 15 16 37 16 37 37 19 24 39 24 39 39 21 22 22 24 25 25 28 42 42 30 31 31 29 33 34 34 36 37 37 35 39 40 40 42 44 44 107.3227 108.3725 104.1615 106.1015 120.1548 128.9846 102.1982 103.9989 91.8141 106.5423 121.8059 122.6118 96.9008 114.9593 91.1762 106.8358 94.2089 115.5721 124.0032 126.3637 84.8421 105.2516 116.2364 100.8335 134.4901 105.3903 85.0826 164.7421 109.8511 107.5336 85.646 107.5721 99.696 142.8047 106.0539 98.5625 97.8955 115.8921 117.7263 115.9644 98.4622 112.9623 103.6108 100.4843 108.6409 105.2539 105.2699 111.8122 92.9962 106.9399 100.4242 102.5461 162.864 98.8646 104.6744 104.6062 104.3396 102.8549 103.9709 165.2814 104.9826 100.1659 103.3117 130.8784 121.8287 104.7132 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 12 4 6 14 14 1 6 4 17 26 29 10 6 17 12 26 12 10 12 4 6 14 14 1 6 4 17 26 29 10 6 17 12 26 2 3 8 9 15 16 18 21 22 24 28 30 34 36 39 40 42 44 2 3 8 9 15 16 18 21 22 24 28 30 34 36 39 40 42 35 14 41 29 20 23 17 20 20 23 38 32 32 35 38 38 41 41 35 14 41 29 20 23 17 20 20 23 38 32 32 35 38 38 41 1 1 1 1 1 1 2 3 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 3 1 2 1 1 1 1 2 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 169.7008 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.3493 177.5335 170.5571 189.3707 177.7836 173.2394 172.139 186.0403 172.6458 172.3503 169.4396 175.6444 172.3978 169.0792 168.4851 170.9516 180.0002 180.4943 176.909 169.2746 180.1701 171.9326 186.4564 181.1289 170.9394 187.8425 187.2687 175.3399 183.3611 181.2253 180.4325 175.6486 180.144 193.4595 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 43 43 43 45 45 45 5 5 8 8 31 31 5 5 22 22 31 31 7 7 9 9 36 36 7 7 21 21 36 36 7 7 9 9 21 21 2 2 11 11 13 13 11 11 13 13 34 34 13 13 13 40 40 40 44 44 44 5 8 22 2 11 34 3 40 44 3 3 13 13 44 44 3 3 13 13 40 40 3 3 16 16 37 37 3 3 15 15 37 37 3 15 16 18 18 19 19 39 39 18 18 19 19 24 24 27 27 42 42 27 27 28 28 9 9 31 31 9 30 2 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 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 4 4 4 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 26 26 26 26 26 26 26 26 29 29 29 29 29 29 35 17 17 17 17 17 17 20 20 20 20 20 20 41 41 41 41 41 41 20 20 20 20 20 20 29 29 29 29 29 29 35 35 35 35 35 35 32 32 32 32 32 32 35 35 35 35 35 35 14 14 14 14 14 14 14 14 14 31 31 31 13 13 13 13 13 13 38 38 38 38 38 38 41 41 41 41 41 41 20 20 20 20 20 20 23 23 23 23 23 23 37 37 37 23 23 23 23 23 23 38 38 38 38 38 38 38 38 38 38 41 41 41 41 32 32 32 32 31 31 37 19 24 39 19 24 39 15 21 15 21 15 21 42 44 42 44 42 44 15 22 15 22 15 22 30 31 30 31 30 31 2 37 2 37 2 37 30 33 30 33 30 33 36 37 36 37 36 37 15 16 37 15 16 37 15 16 37 29 29 29 12 12 12 10 10 10 28 39 28 39 28 39 8 42 8 42 8 42 21 22 21 22 21 22 24 25 24 25 24 25 35 35 35 16 25 16 25 16 25 28 40 28 40 28 40 39 40 39 40 8 44 8 44 33 34 33 34 4 4 14 -120.0744 0.3904 117.3625 129.2518 -110.2834 6.6887 -120.8055 136.7767 -2.2921 -104.7099 101.7235 -0.6943 -8.1179 149.7178 -134.2114 23.6243 132.681 -69.4833 133.9437 -111.7479 -112.7538 1.5545 2.2828 116.5912 -139.4531 115.1275 95.4609 -9.9585 3.6555 -101.7639 126.0257 -128.185 -7.9429 97.8464 -104.9639 0.8254 -17.5325 84.8408 121.8825 -135.7441 -109.2867 -6.9133 -127.7274 125.2342 105.8397 -1.1987 22.1181 -84.9203 -95.8017 147.3918 2.8204 102.2471 -14.5595 -159.1309 12.8852 -103.9214 111.5072 156.844 32.1296 -70.9185 -43.7497 -157.3253 71.5866 39.6791 -164.7915 -66.4091 -117.1128 -10.8654 86.0352 -167.7174 -18.5724 87.675 -28.7149 134.8974 80.586 -115.8016 -144.5175 19.0949 89.1446 -17.7015 -150.2084 102.9456 3.1299 -103.7162 35.2627 -73.9022 -81.7772 169.0579 135.9394 26.7745 -69.9192 39.5006 176.5363 43.5104 155.2116 154.8411 -93.4577 -57.7818 53.9193 40.2733 -61.8405 -71.8319 -173.9458 141.8845 39.7706 164.2725 -89.9291 -83.5338 22.2646 -117.2312 90.0292 137.0138 -15.7258 -95.261 11.4482 7.5007 114.2099 74.3746 -35.7734 67.9367 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0499009718 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 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:-.1112,-2.2523,1.7397;-.5022,2.5388,-1.9209;-1.1481,-.0899,-.7901;2.2383,.2544,2.0084;2.7384,-.303,2.6125;.3537,3.6539,1.2882;.4312,4.4751,1.7835;2.0966,-.2855,1.2048;1.2798,3.3776,1.0632;.0726,2.0658,-2.5753;-.1764,2.396,-3.4439;-.616,-.4075,-1.5597;-.4069,.3991,-2.0717;-2.0003,.5813,.5169;-1.4123,.7287,1.2908;-2.6971,-.0517,.8005;-2.1637,-3.3768,.4163;-1.385,-3.0324,.9168;-2.3586,-4.2368,.8027;-.3372,1.2665,2.5898;-.1611,2.1611,2.24;.5139,.8082,2.4686;-3.8599,-1.321,1.1413;-3.3198,-2.1014,.898;-4.4923,-1.2353,.4209;1.7527,-3.5722,-1.4728;2.2139,-3.4566,-2.3094;.7993,-3.496,-1.7079;2.8025,2.735,.7552;2.7676,2.3913,-.1647;2.7484,1.9276,1.2958;2.6485,1.5462,-1.7133;2.5234,.6496,-1.3747;1.7675,1.7922,-2.0575;-1.49,3.1458,-.692;-.8434,3.4368,-.0178;-1.8467,2.3199,-.324;-.8816,-3.1494,-2.0806;-1.3631,-3.3663,-1.261;-.8307,-2.1765,-2.0537;1.691,-1.0857,-.3342;1.8575,-1.9816,-.7053;-.5421,-1.4596,2.0767;.8599,-.792,-.779;.4998,-1.9156,1.064; 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0.3364014 0.2301006 0.2036478 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= 518 518 518 518 518 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= 1.22D-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= 518 516 517 518 518 MxSgAt= 45 MxSgA2= 45. 1 9.18912040e-01 3.20568136e-01 -1.66685827e-02 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 -0.000128440 -0.002453149 0.000883737 -0.000840346 0.000783033 -0.000048607 -0.000781109 0.000895562 0.000209199 -0.001319272 0.003768857 0.000741951 0.001499789 -0.001386230 0.001956886 -0.002156410 -0.001054341 -0.000573907 -0.000039568 0.002596044 0.001271434 -0.000169878 -0.002341696 -0.003161427 0.000775457 0.000389817 0.000212821 0.001800643 -0.000936054 0.000214306 -0.000361683 0.000921812 -0.002703367 -0.000092008 -0.002096227 -0.001430653 0.000378495 0.001219945 -0.000479701 -0.000693890 0.001872415 -0.001195486 0.000074559 0.000567063 0.001608493 0.000199203 -0.000195498 0.000229276 -0.000723133 0.000754363 -0.001862034 0.000960530 0.000257756 0.000627988 -0.000908290 -0.002625186 0.000676183 -0.002423152 -0.001467718 0.001082064 0.000308799 0.002568567 -0.001046283 0.003544272 -0.001504381 -0.000011767 -0.000480918 0.001080447 0.002123842 0.001486219 -0.002671154 -0.000686471 -0.002984824 0.000560052 -0.001765230 0.001197296 -0.001487787 0.002038898 0.002250923 -0.000463117 -0.002587543 -0.002073605 0.000048614 -0.000471792 0.001333630 0.002478507 0.000302434 0.000359510 -0.000432717 -0.001525464 -0.000292003 -0.003248609 0.002225844 0.002409116 0.001759124 -0.000741541 -0.000660056 -0.004902915 0.002129134 -0.002830499 0.000556322 -0.001585992 -0.001249986 0.001719508 -0.001607931 0.001769821 0.000780251 0.002224742 -0.001530942 -0.003709912 0.001505354 0.000569405 -0.002183650 -0.002294262 -0.002015244 -0.000750065 0.002662185 0.000376552 0.003858414 0.000425714 0.001202868 0.001072177 0.001828557 0.000252658 0.000507201 0.000571262 -0.001235809 0.003324879 0.001894610 -0.000498317 0.000144854 -0.000964480 0.003739636 0.001424823 -0.002902978 0.004902915 0.001694768 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1147.22711953553 -1147.22712173703 -0.000002201502 -1147.22712174221 -0.000000005183 -1147.22712176036 -0.000000018149 -1147.22712176129 -0.000000000927 -1147.22712176133 -0.000000000040 -1147.22712176 6 1.143306792215e+03 -5.620336888638e+03 1.875008693374e+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) PT48154.600S Thu Jul 18 19:04:18 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 -0.609089 0.418093 0.416610 -0.733578 0.345316 -0.795541 0.345720 0.384801 0.433844 -0.797429 0.353170 -0.838130 0.423228 -0.885086 0.400114 0.459845 -0.749383 0.400598 0.334807 -0.740358 0.380480 0.371644 -0.718266 0.414303 0.306890 -0.746365 0.310407 0.428852 -0.768815 0.398736 0.362940 -0.726290 0.338812 0.406892 -0.702232 0.380885 0.349542 -0.778662 0.394356 0.380743 -0.876911 0.443271 0.297327 0.432417 0.351493 -0.00000 -19.13052 -19.12985 -19.12938 -19.12792 -19.12735 -19.12423 -19.12205 -19.12110 -19.11745 -19.11637 -19.11603 -19.11536 -19.11416 -19.11336 -19.11304 -1.03082 -1.02528 -1.02206 -1.02022 -1.01558 -1.01480 -1.01249 -1.00867 -1.00623 -1.00243 -0.99992 -0.99934 -0.99441 -0.99007 -0.98748 -0.54564 -0.54270 -0.54157 -0.53829 -0.53662 -0.53552 -0.53237 -0.52923 -0.52918 -0.52787 -0.52431 -0.52353 -0.52044 -0.51898 -0.51650 -0.44665 -0.44359 -0.43303 -0.42287 -0.41741 -0.41170 -0.40396 -0.40373 -0.40219 -0.39233 -0.38591 -0.38188 -0.38096 -0.37481 -0.36113 -0.33404 -0.32933 -0.32818 -0.32722 -0.32674 -0.32471 -0.32375 -0.32127 -0.32078 -0.31930 -0.31823 -0.31626 -0.31539 -0.31404 -0.31331 -0.00238 0.02560 0.03588 0.03750 0.05663 0.06395 0.06658 0.07683 0.08506 0.09279 0.09884 0.10061 0.11057 0.11345 0.11657 0.12144 0.12623 0.13160 0.13509 0.14137 0.14460 0.15120 0.15229 0.15793 0.15995 0.16872 0.17239 0.17346 0.18054 0.18307 0.18784 0.18977 0.19356 0.19846 0.20301 0.20588 0.20636 0.20935 0.21772 0.22236 0.22437 0.22925 0.23194 0.23440 0.23681 0.24212 0.24994 0.25235 0.25371 0.25981 0.26325 0.26484 0.26740 0.26902 0.27343 0.27571 0.27821 0.28192 0.28553 0.28674 0.28970 0.29011 0.29178 0.29695 0.29799 0.30417 0.31083 0.31180 0.31452 0.32134 0.33055 0.34333 0.34915 0.36253 0.37285 0.39787 0.40167 0.41749 0.42721 0.43264 0.44144 0.45722 0.46279 0.47229 0.47350 0.49604 0.50454 0.51126 0.51935 0.52251 0.53006 0.54474 0.54623 0.54933 0.55186 0.56124 0.56608 0.57002 0.57946 0.58195 0.59041 0.59923 0.59936 0.62052 0.62268 0.62821 0.63147 0.64844 0.65326 0.65800 0.66076 0.66689 0.67652 0.68391 0.68776 0.69852 0.70838 0.71777 0.72889 0.74963 0.93092 0.93383 0.94767 0.96012 0.97122 0.97655 0.98229 0.98627 0.99341 0.99872 1.00418 1.01048 1.01908 1.02097 1.02400 1.03297 1.03760 1.04432 1.04671 1.05219 1.06279 1.06658 1.07264 1.07514 1.08070 1.08202 1.08876 1.09379 1.10072 1.10518 1.10969 1.12063 1.12525 1.12601 1.13179 1.13661 1.13922 1.14636 1.15669 1.16296 1.17050 1.18715 1.18907 1.20965 1.21566 1.23879 1.25733 1.25947 1.27384 1.29196 1.29848 1.30053 1.30657 1.31200 1.31614 1.31897 1.33074 1.33418 1.34893 1.36090 1.36666 1.37038 1.37220 1.37745 1.38438 1.39040 1.39564 1.39962 1.41332 1.41763 1.42164 1.42942 1.43452 1.44018 1.44888 1.45980 1.47182 1.47311 1.48051 1.49797 1.50721 1.51195 1.51379 1.52877 1.53166 1.54249 1.55499 1.55977 1.58181 1.58707 1.59738 1.61149 1.62107 1.62214 1.63222 1.64309 1.64825 1.66929 1.66938 1.67583 1.69352 1.70361 1.71344 1.72890 1.74003 1.74550 1.74680 1.76218 1.76499 1.77292 1.78340 1.80246 1.80526 1.81784 1.82142 1.82915 1.83610 1.86863 1.86986 1.89339 2.01849 2.03364 2.04131 2.04755 2.05176 2.06272 2.11124 2.18003 2.21010 2.22347 2.23252 2.24139 2.27021 2.28501 2.30454 2.32003 2.33608 2.34615 2.35289 2.36365 2.37139 2.39463 2.39734 2.41073 2.42084 2.43577 2.44238 2.45354 2.46648 2.49832 2.55040 2.55952 2.56246 2.58276 2.58784 2.60903 2.66778 2.67093 2.68152 2.69162 2.69427 2.71409 2.72544 2.73145 2.74316 2.74709 2.76362 2.77270 2.78095 2.78441 2.79625 2.81854 2.82220 2.82780 2.84464 2.84975 2.87390 2.89587 2.90686 2.93199 3.07003 3.07801 3.08039 3.08308 3.08768 3.08978 3.09388 3.10203 3.10469 3.10711 3.11063 3.11539 3.12142 3.12272 3.12616 3.13255 3.13724 3.14126 3.14894 3.15305 3.15586 3.15894 3.16881 3.17682 3.17732 3.18561 3.18992 3.19223 3.19992 3.20776 3.29218 3.30788 3.31009 3.31466 3.31615 3.32014 3.33088 3.34660 3.35368 3.35708 3.36726 3.37283 3.37905 3.39095 3.40518 3.68008 3.69037 3.69933 3.70509 3.71217 3.71873 3.72418 3.73525 3.75034 3.75230 3.75708 3.76498 3.77993 3.79711 3.83247 3.90694 3.90954 3.91296 3.92185 3.92483 3.93026 3.93425 3.94391 3.95292 3.95765 3.96180 3.97638 3.98515 3.98754 3.99698 5.00829 5.01246 5.01901 5.02463 5.02706 5.03383 5.03762 5.04237 5.05739 5.06184 5.06651 5.07486 5.11987 5.13222 5.17099 5.37724 5.38708 5.40770 5.42054 5.42938 5.43867 5.44644 5.46772 5.46932 5.47110 5.48115 5.51560 5.52135 5.55990 5.57415 5.65541 5.66191 5.66654 5.67130 5.67602 5.68189 5.70402 5.71394 5.72502 5.74697 5.75036 5.76319 5.77784 5.78155 5.79527 49.87965 49.88436 49.89611 49.91378 49.91710 49.92325 49.93040 49.93632 49.94250 49.94545 49.94693 49.95457 49.96109 49.97638 49.99529 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 -0.641068 0.406548 0.396691 -0.724976 0.348663 -0.789024 0.351676 0.374736 0.421624 -0.787087 0.361541 -0.822799 0.418669 -0.868343 0.392736 0.465966 -0.736168 0.398710 0.334060 -0.747677 0.381523 0.374306 -0.728497 0.409616 0.312114 -0.749849 0.318423 0.415585 -0.759770 0.385974 0.365896 -0.756735 0.361753 0.406528 -0.725251 0.386878 0.361537 -0.777638 0.396325 0.379859 -0.862202 0.446005 0.303456 0.435783 0.363900 -0.00000 9.41764686e-01 2.10796557e-01 -1.73001608e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3937 0.5358 -0.4397 2.4921 -106.3369 -116.9258 -95.8056 -2.4923 -1.9240 3.4124 0.0192 -10.5697 10.5505 -2.4923 -1.9240 3.4124 41.9237 -36.4304 24.1823 49.2982 114.2220 -30.0312 -30.8477 -29.6501 18.4530 15.8367 -3345.6292 -2177.1476 -1173.4378 -87.5510 -156.4068 -131.5096 40.2392 -98.9648 63.6182 -1051.3860 -908.0046 -622.8441 -74.6664 193.9796 89.8944 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1147.2271218 5.311E-9 1.551E-5 -5.281962,1.6804852,3.6014768,-0.7325981,6.1953669,-3.5764156 C01 [X(H30O15)] -0.4828603 -0.8404274 0.1476928 0.000004158 0.000026180 0.000004258 0.000006779 -0.000004287 -0.000043654 -0.000014606 0.000004162 0.000014706 0.000037284 0.000003718 -0.000015776 -0.000022117 0.000005642 -0.000004636 0.000021375 0.000000942 -0.000001063 -0.000011779 -0.000007895 -0.000015145 -0.000006767 0.000004749 -0.000003281 -0.000003160 0.000003504 -0.000001597 0.000006346 -0.000000054 0.000016873 -0.000014596 0.000015490 0.000017122 0.000014971 -0.000027339 -0.000012717 -0.000032789 0.000020255 -0.000012560 -0.000015083 -0.000002951 -0.000013495 0.000005446 -0.000010090 -0.000001284 0.000019544 0.000005518 0.000010538 0.000028739 0.000015872 0.000016603 -0.000017955 -0.000031192 -0.000012758 0.000005209 0.000009091 0.000004333 0.000018947 0.000011298 0.000002390 -0.000009032 -0.000013821 -0.000001626 -0.000025482 -0.000000436 0.000000146 0.000011800 -0.000021052 -0.000017485 -0.000028653 0.000015985 0.000024013 0.000012891 -0.000010985 0.000018705 0.000008079 -0.000006345 -0.000020519 -0.000007891 -0.000002515 0.000012280 0.000010096 0.000009419 0.000008461 -0.000029461 0.000001910 -0.000021377 -0.000000214 0.000012189 0.000012328 0.000017748 0.000008636 -0.000001686 -0.000011959 0.000014328 -0.000000321 -0.000003440 0.000003255 -0.000020408 -0.000002314 -0.000035621 0.000011192 -0.000003483 -0.000015132 0.000018045 -0.000021886 0.000003118 -0.000017823 0.000006094 0.000008515 0.000005614 0.000006769 0.000006485 0.000020347 0.000015864 -0.000003417 -0.000014425 -0.000006438 -0.000021876 0.000010026 -0.000017172 0.000008444 -0.000000827 -0.000011022 0.000020332 -0.000006802 0.000016320 -0.000009646 -0.000004249 0.000055380 -0.000009761 0.000016483 -0.000012542 -0.000004621 0.000021051 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:-.0926,-2.1194,1.7566;-.5025,2.5952,-1.9702;-1.1981,-.0141,-.8511;2.3148,.2454,1.9837;2.8039,-.3188,2.5949;.3595,3.717,1.3377;.4201,4.5581,1.8064;2.1627,-.2937,1.1781;1.2867,3.451,1.1149;.077,2.1436,-2.6332;-.1288,2.5295,-3.493;-.6592,-.3416,-1.6109;-.4218,.4585,-2.1219;-2.0696,.6072,.5152;-1.4615,.7079,1.2814;-2.7485,-.0589,.7609;-2.11,-3.4001,.4583;-1.3644,-2.9983,.9682;-2.2565,-4.2733,.8428;-.2647,1.2282,2.5187;-.1222,2.1439,2.205;.611,.8064,2.4039;-3.9219,-1.3888,1.0415;-3.3691,-2.1669,.809;-4.603,-1.3483,.359;1.7689,-3.6166,-1.4597;2.266,-3.6616,-2.2855;.8262,-3.5074,-1.7294;2.8219,2.7167,.7667;2.7629,2.3466,-.1423;2.7661,1.9165,1.3258;2.5779,1.3667,-1.6519;2.3813,.5027,-1.2469;1.7259,1.6594,-2.0347;-1.4923,3.1243,-.6409;-.8494,3.4153,.0398;-1.8472,2.2861,-.2871;-.8774,-3.0955,-2.0403;-1.3472,-3.3183,-1.2105;-.8263,-2.1189,-2.015;1.6236,-1.0868,-.3351;1.8465,-1.9646,-.7156;-.4817,-1.3111,2.1166;.7931,-.8154,-.7991;.531,-1.8014,1.0743; Gaussian 16 GINC-HORCAJUELO LAMSABHI Optimization 15-agua/ CONF52 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:-.0926,-2.1194,1.7566;-.5025,2.5952,-1.9702;-1.1982,-.0141,-.8511;2.3148,.2454,1.9837;2.8039,-.3188,2.5949;.3595,3.717,1.3377;.4201,4.5581,1.8064;2.1627,-.2937,1.1781;1.2867,3.451,1.1149;.077,2.1436,-2.6332;-.1288,2.5295,-3.493;-.6592,-.3416,-1.6109;-.4218,.4585,-2.1219;-2.0696,.6072,.5152;-1.4615,.7079,1.2814;-2.7485,-.0589,.7609;-2.11,-3.4001,.4583;-1.3644,-2.9983,.9682;-2.2565,-4.2733,.8428;-.2647,1.2282,2.5187;-.1222,2.1439,2.205;.611,.8064,2.4039;-3.9219,-1.3888,1.0415;-3.3691,-2.1669,.809;-4.603,-1.3483,.359;1.7689,-3.6166,-1.4597;2.266,-3.6616,-2.2855;.8262,-3.5074,-1.7294;2.8219,2.7167,.7667;2.7629,2.3466,-.1423;2.7661,1.9165,1.3258;2.5779,1.3667,-1.6519;2.3813,.5027,-1.2469;1.7259,1.6594,-2.0347;-1.4923,3.1243,-.6409;-.8494,3.4153,.0398;-1.8472,2.2861,-.2871;-.8774,-3.0955,-2.0403;-1.3472,-3.3183,-1.2105;-.8263,-2.1189,-2.015;1.6236,-1.0868,-.3351;1.8465,-1.9646,-.7156;-.4817,-1.3111,2.1166;.7931,-.8154,-.7991;.531,-1.8014,1.0743; Optimization 15-agua/ CONF52 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/CONF52/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 2 2 3 3 4 4 4 4 6 6 6 6 8 9 10 10 10 12 12 12 14 14 14 15 16 17 17 17 17 20 20 23 23 26 26 26 28 29 29 30 32 32 35 35 38 38 41 41 18 43 45 10 35 12 14 5 8 22 31 7 9 21 36 41 29 11 13 34 13 40 44 15 16 37 20 23 18 19 24 39 21 22 24 25 27 28 42 38 30 31 32 33 34 36 37 39 40 42 44 1.7354 0.9666 0.9775 0.9896 1.7397 0.9874 1.7355 0.9649 0.9812 1.8423 1.8518 0.9648 0.99 1.8598 1.7991 1.7915 1.7371 0.9646 1.8303 1.8198 0.9785 1.8303 1.7299 0.9834 0.9823 1.874 1.7983 1.7956 0.9886 0.9653 1.7969 1.8367 0.9784 0.9787 0.9824 0.9651 0.965 0.9866 1.8135 1.7801 0.9833 0.9776 1.8093 0.9742 0.9788 0.9805 0.9766 0.9792 0.9783 0.9824 0.9893 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 18 18 43 5 5 5 8 8 22 7 7 7 9 9 21 2 2 2 11 11 13 3 3 3 13 13 40 10 3 3 3 15 15 16 18 18 18 19 19 24 15 15 21 16 16 24 27 27 28 9 9 30 4 30 30 33 2 2 36 14 28 28 39 8 8 42 1 1 1 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 13 14 14 14 14 14 14 17 17 17 17 17 17 20 20 20 23 23 23 26 26 26 29 29 29 31 32 32 32 35 35 35 37 38 38 38 41 41 41 43 45 45 8 22 31 22 31 31 9 21 36 21 36 36 11 13 34 13 34 34 13 40 44 40 44 44 12 15 16 37 16 37 37 19 24 39 24 39 39 21 22 22 24 25 25 28 42 42 30 31 31 29 33 34 34 36 37 37 35 39 40 40 42 44 44 107.3227 108.3725 104.1615 106.1015 120.1548 128.9846 102.1982 103.9989 91.8141 106.5423 121.8059 122.6118 96.9008 114.9593 91.1762 106.8358 94.2089 115.5721 124.0032 126.3637 84.8421 105.2516 116.2364 100.8335 134.4901 105.3903 85.0826 164.7421 109.8511 107.5336 85.646 107.5721 99.696 142.8047 106.0539 98.5625 97.8955 115.8921 117.7263 115.9644 98.4622 112.9623 103.6108 100.4843 108.6409 105.2539 105.2699 111.8122 92.9962 106.9399 100.4242 102.5461 162.864 98.8646 104.6744 104.6062 104.3396 102.8549 103.9709 165.2814 104.9826 100.1659 103.3117 130.8784 121.8287 104.7132 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 10 12 4 6 14 14 1 6 4 17 26 29 10 6 17 12 26 12 10 12 4 6 14 14 1 6 4 17 26 29 10 6 17 12 26 12 2 3 8 9 15 16 18 21 22 24 28 30 34 36 39 40 42 44 2 3 8 9 15 16 18 21 22 24 28 30 34 36 39 40 42 44 35 14 41 29 20 23 17 20 20 23 38 32 32 35 38 38 41 41 35 14 41 29 20 23 17 20 20 23 38 32 32 35 38 38 41 41 1 1 1 1 1 1 2 3 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 3 1 2 1 1 1 1 2 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 -2 169.7008 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.3493 177.5335 170.5571 189.3707 177.7836 173.2394 172.139 186.0403 172.6458 172.3503 169.4396 175.6444 172.3978 169.0792 168.4851 170.9516 180.0002 180.4943 176.909 169.2746 180.1701 171.9326 186.4564 181.1289 170.9394 187.8425 187.2687 175.3399 183.3611 181.2253 180.4325 175.6486 180.144 193.4595 179.9726 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 43 43 43 45 45 45 5 5 8 8 31 31 5 5 22 22 31 31 7 7 9 9 36 36 7 7 21 21 36 36 7 7 9 9 21 21 2 2 11 11 13 13 11 11 13 13 34 34 13 13 13 40 40 40 44 44 44 5 8 22 2 11 34 3 40 44 3 3 13 13 44 44 3 3 13 13 40 40 3 3 16 16 37 37 3 3 15 15 37 37 3 15 16 18 18 19 19 39 39 18 18 19 19 24 24 27 27 42 42 27 27 28 28 9 9 31 31 9 30 2 36 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 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 4 4 4 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 26 26 26 26 26 26 26 26 29 29 29 29 29 29 35 35 17 17 17 17 17 17 20 20 20 20 20 20 41 41 41 41 41 41 20 20 20 20 20 20 29 29 29 29 29 29 35 35 35 35 35 35 32 32 32 32 32 32 35 35 35 35 35 35 14 14 14 14 14 14 14 14 14 31 31 31 13 13 13 13 13 13 38 38 38 38 38 38 41 41 41 41 41 41 20 20 20 20 20 20 23 23 23 23 23 23 37 37 37 23 23 23 23 23 23 38 38 38 38 38 38 38 38 38 38 41 41 41 41 32 32 32 32 31 31 37 37 19 24 39 19 24 39 15 21 15 21 15 21 42 44 42 44 42 44 15 22 15 22 15 22 30 31 30 31 30 31 2 37 2 37 2 37 30 33 30 33 30 33 36 37 36 37 36 37 15 16 37 15 16 37 15 16 37 29 29 29 12 12 12 10 10 10 28 39 28 39 28 39 8 42 8 42 8 42 21 22 21 22 21 22 24 25 24 25 24 25 35 35 35 16 25 16 25 16 25 28 40 28 40 28 40 39 40 39 40 8 44 8 44 33 34 33 34 4 4 14 14 -120.0744 0.3904 117.3625 129.2518 -110.2834 6.6887 -120.8055 136.7767 -2.2921 -104.7099 101.7235 -0.6943 -8.1179 149.7178 -134.2114 23.6243 132.681 -69.4833 133.9437 -111.7479 -112.7538 1.5545 2.2828 116.5912 -139.4531 115.1275 95.4609 -9.9585 3.6555 -101.7639 126.0257 -128.185 -7.9429 97.8464 -104.9639 0.8254 -17.5325 84.8408 121.8825 -135.7441 -109.2867 -6.9133 -127.7274 125.2342 105.8397 -1.1987 22.1181 -84.9203 -95.8017 147.3918 2.8204 102.2471 -14.5595 -159.1309 12.8852 -103.9214 111.5072 156.844 32.1296 -70.9185 -43.7497 -157.3253 71.5866 39.6791 -164.7915 -66.4091 -117.1128 -10.8654 86.0352 -167.7174 -18.5724 87.675 -28.7149 134.8974 80.586 -115.8016 -144.5175 19.0949 89.1446 -17.7015 -150.2084 102.9456 3.1299 -103.7162 35.2627 -73.9022 -81.7772 169.0579 135.9394 26.7745 -69.9192 39.5006 176.5363 43.5104 155.2116 154.8411 -93.4577 -57.7818 53.9193 40.2733 -61.8405 -71.8319 -173.9458 141.8845 39.7706 164.2725 -89.9291 -83.5338 22.2646 -117.2312 90.0292 137.0138 -15.7258 -95.261 11.4482 7.5007 114.2099 74.3746 -35.7734 67.9367 -40.6388 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00005 0.00023 0.00028 0.00032 0.00042 0.00062 0.00077 0.00093 0.00099 0.00124 0.00129 0.00157 0.00189 0.00220 0.00234 0.00251 0.00279 0.00302 0.00306 0.00323 0.00351 0.00373 0.00391 0.00432 0.00454 0.00481 0.00528 0.00537 0.00570 0.00580 0.00619 0.00638 0.00665 0.00694 0.00709 0.00743 0.00772 0.00793 0.00836 0.00840 0.00918 0.00922 0.00953 0.00972 0.00992 0.01014 0.01058 0.01075 0.01093 0.01097 0.01151 0.01167 0.01191 0.01218 0.01243 0.01249 0.01281 0.01313 0.01339 0.01353 0.01384 0.01422 0.01427 0.01496 0.01546 0.01560 0.01586 0.01616 0.01687 0.01697 0.01766 0.01804 0.01831 0.01870 0.01935 0.02079 0.02100 0.02322 0.02418 0.03114 0.03614 0.03875 0.03977 0.04187 0.04265 0.04397 0.04683 0.04721 0.04959 0.05223 0.05347 0.05426 0.06051 0.06062 0.06559 0.07113 0.10056 0.21349 0.32522 0.33686 0.34567 0.37656 0.40047 0.40309 0.42236 0.42833 0.43028 0.44106 0.44433 0.44895 0.45293 0.45401 0.45511 0.46015 0.46084 0.46283 0.46881 0.47030 0.47108 0.47352 0.48240 0.52250 0.52622 0.52648 0.52650 0.52780 0.52791 0.52889 0.61826 Angle between quadratic step and forces= 81.60 degrees. 1 2 3 0.00530986 0.00003811 0.00000000 0.00003555 0.00000841 0.00000841 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 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 3.27938 1.82669 1.84727 1.87015 3.28765 1.86600 3.27967 1.82344 1.85417 3.48153 3.49946 1.82320 1.87085 3.51459 3.39983 3.38541 3.28261 1.82289 3.45872 3.43895 1.84913 3.45879 3.26913 1.85837 1.85631 3.54134 3.39820 3.39316 1.86817 1.82423 3.39568 3.47085 1.84893 1.84953 1.85642 1.82380 1.82359 1.86435 3.42697 3.36385 1.85809 1.84748 3.41899 1.84093 1.84963 1.85288 1.84557 1.85042 1.84876 1.85643 1.86944 1.87313 1.89146 1.81796 1.85182 2.09710 2.25121 1.78370 1.81512 1.60246 1.85951 2.12591 2.13998 1.69124 2.00642 1.59133 1.86464 1.64426 2.01711 2.16426 2.20546 1.48077 1.83699 2.02871 1.75988 2.34730 1.83941 1.48497 2.87529 1.91726 1.87682 1.49481 1.87749 1.74002 2.49241 1.85099 1.72024 1.70860 2.02270 2.05471 2.02396 1.71849 1.97156 1.80835 1.75378 1.89614 1.83703 1.83731 1.95149 1.62309 1.86645 1.75273 1.78977 2.84251 1.72551 1.82691 1.82572 1.82107 1.79516 1.81463 2.88471 1.83229 1.74823 1.80313 2.28426 2.12631 1.82759 2.96184 3.13024 3.09854 2.97678 3.30514 3.10291 3.02360 3.00439 3.24702 3.01324 3.00808 2.95728 3.06557 3.00891 2.95099 2.94062 2.98367 3.14160 3.15022 3.08764 2.95440 3.14456 3.00079 3.25428 3.16130 2.98346 3.27847 3.26846 3.06026 3.20025 3.16298 3.14914 3.06565 3.14411 3.37651 3.14111 -2.09569 0.00681 2.04836 2.25587 -1.92481 0.11674 -2.10845 2.38720 -0.04000 -1.82753 1.77541 -0.01212 -0.14168 2.61307 -2.34243 0.41232 2.31572 -1.21271 2.33776 -1.95037 -1.96793 0.02713 0.03984 2.03490 -2.43392 2.00935 1.66611 -0.17381 0.06380 -1.77611 2.19956 -2.23725 -0.13863 1.70774 -1.83197 0.01441 -0.30600 1.48075 2.12725 -2.36918 -1.90741 -0.12066 -2.22926 2.18575 1.84725 -0.02092 0.38603 -1.48214 -1.67206 2.57247 0.04922 1.78455 -0.25411 -2.77736 0.22489 -1.81377 1.94617 2.73744 0.56077 -1.23776 -0.76358 -2.74584 1.24942 0.69253 -2.87615 -1.15906 -2.04400 -0.18964 1.50160 -2.92722 -0.32415 1.53022 -0.50117 2.35440 1.40649 -2.02112 -2.52231 0.33327 1.55587 -0.30895 -2.62163 1.79674 0.05463 -1.81019 0.61545 -1.28984 -1.42728 2.95062 2.37259 0.46730 -1.22032 0.68942 3.08114 0.75940 2.70895 2.70249 -1.63114 -1.00848 0.94107 0.70290 -1.07932 -1.25370 -3.03593 2.47635 0.69413 2.86710 -1.56956 -1.45794 0.38859 -2.04607 1.57131 2.39134 -0.27447 -1.66262 0.19981 0.13091 1.99334 1.29808 -0.62436 1.18572 -0.70928 0.00001 -0.00002 -0.00003 -0.00003 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00002 -0.00000 0.00002 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00003 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00004 -0.00002 -0.00002 -0.00001 0.00000 -0.00000 -0.00002 -0.00001 0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00004 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00002 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00001 0.00004 -0.00000 -0.00001 0.00002 0.00000 -0.00000 0.00001 0.00001 0.00003 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00002 0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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(5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 510 A 510 780 525 75 75 1454.8300454611 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) -0.0499245233 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 6.023695 0.000000 3.529140 2.923127 0.000000 3.382245 5.393670 4.521485 0.000000 3.512100 6.345327 5.289961 0.964922 0.000000 5.868910 3.597698 4.597617 4.036425 4.882974 0.000000 6.697356 4.355140 5.530472 4.713870 5.485250 0.964797 0.000000 2.958830 5.035960 3.935889 0.981187 1.555299 4.400362 5.193421 0.000000 5.774415 3.667671 4.695383 3.476698 4.324711 0.990010 1.566801 3.846321 0.000000 6.121501 0.989640 3.075300 5.470503 6.389982 4.280589 5.065406 4.981631 4.149886 0.000000 7.012325 1.569357 3.820102 6.417322 7.333160 4.998369 5.700913 5.919511 4.907730 0.964630 0.000000 3.849949 2.962815 0.987443 4.702130 5.448110 5.118988 6.070422 3.967871 5.059687 2.786227 3.473735 0.000000 4.668715 2.143636 1.562335 4.938642 5.766907 4.816359 5.740022 4.258598 4.727752 1.830276 2.501027 0.978518 0.000000 3.589392 3.547555 1.735527 4.637885 5.378961 4.030903 4.845188 4.377615 4.439805 4.108629 4.850535 2.722053 3.113093 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4.569069 4.068768 6.967414 6.664908 7.401808 4.170077 4.293476 4.328116 3.024949 2.183034 2.960644 0.974178 0.000000 5.653357 2.417824 3.570930 4.300350 5.148535 4.180154 4.986178 3.785102 3.650054 1.819816 2.514732 3.142001 2.462268 4.691996 4.696956 5.548726 6.821074 6.345229 7.703011 4.988149 4.650248 4.655283 7.116988 6.977538 7.404830 5.307411 5.354207 5.253410 3.188566 2.264647 3.527115 0.978782 1.545295 0.000000 5.933319 1.739749 3.159181 5.447075 6.386124 2.774015 3.420899 5.324575 3.303440 2.719183 3.216738 3.694261 3.232053 2.829483 3.087964 3.698128 6.645114 6.331896 7.583563 3.884008 3.307226 4.366651 5.394585 5.798434 5.539023 7.533016 7.929626 7.109190 4.556371 4.354364 4.843668 4.547319 4.716488 3.800766 0.000000 5.844045 2.198425 3.560317 4.882478 5.815306 1.799114 2.457361 4.911726 2.391678 3.101716 3.712769 4.107922 3.687632 3.098436 3.040736 4.024478 6.943556 6.500893 7.857400 3.357086 2.614038 3.811531 5.789853 6.172610 6.073149 7.651891 8.074370 7.339043 3.807261 3.771481 4.119716 4.336482 4.536105 3.744204 0.980503 0.000000 5.163688 2.176369 2.455623 5.161666 6.059998 3.091431 3.832194 4.988142 3.625493 3.037619 3.645542 3.173069 2.956061 1.873995 2.258253 2.722057 5.740798 5.452886 6.668548 3.390556 3.034224 3.933664 4.424253 4.831835 4.606585 7.020879 7.502480 6.541554 4.805924 4.612796 4.901115 4.721168 4.688506 4.026665 0.976635 1.541941 0.000000 3.998180 5.703506 3.318495 6.127347 6.538132 7.704003 8.663672 5.239353 7.582626 5.358248 5.857669 2.795769 3.584010 4.654206 5.083416 4.535296 2.802647 3.049228 3.406089 6.313012 6.785610 6.098513 4.656043 3.897334 4.763359 2.758909 3.203397 1.780073 7.439519 6.817016 7.051730 5.656975 4.919013 5.420955 6.404939 6.835083 5.742462 0.000000 3.437341 6.021649 3.327061 6.026026 6.380413 7.674769 8.617618 5.212801 7.626851 5.821054 6.394653 3.081340 3.993861 4.348472 4.736377 4.058821 1.836692 2.202181 2.440313 5.979062 6.557600 5.823421 3.927254 3.080947 4.116413 3.140217 3.785332 2.242486 7.596852 7.079954 7.124325 6.127818 5.338893 5.907685 6.469413 6.866757 5.701916 0.979202 0.000000 3.842334 4.725403 2.433730 5.607656 6.137565 6.834057 7.793529 4.739366 6.729419 4.400772 4.927361 1.830312 2.611081 3.921563 4.388673 3.955233 3.066957 3.156347 3.854093 5.663244 6.039480 5.490920 4.411020 3.800362 4.526912 3.047427 3.466393 2.177271 6.665621 6.027486 6.352263 4.885666 4.213332 4.559580 5.461040 5.903359 4.840591 0.978321 1.535282 0.000000 2.896010 4.555345 3.062531 2.762104 3.250780 5.241479 6.156279 1.791481 4.775770 4.255455 5.110897 2.719214 3.124799 4.151133 3.918120 4.623076 4.463177 3.778954 5.157124 4.131440 4.465092 3.480212 5.721688 5.234676 6.270619 2.772304 3.293412 2.905036 4.137228 3.622703 3.617195 2.943537 1.983024 3.231211 5.247497 5.150250 4.839940 3.632856 3.817241 3.144728 0.000000 3.145828 5.280557 3.618439 3.519888 3.818964 6.221634 7.137349 2.545202 5.744004 4.866841 5.640353 3.116826 3.604818 4.844063 4.698248 5.189052 4.369491 3.770129 4.959167 5.011185 5.411619 4.351644 6.057477 5.437616 6.567456 1.813475 2.349555 2.109276 5.006340 4.444730 4.480674 3.536845 2.579992 3.858510 6.086980 6.064842 5.647647 3.233216 3.503885 2.975988 0.982381 0.000000 0.966640 5.653459 3.317054 3.203236 3.465351 5.157160 5.946150 2.984808 5.177648 5.899824 6.807552 3.855648 4.593476 2.960673 2.394522 2.923041 3.124949 2.223707 3.680639 2.580011 3.474749 2.400080 3.605063 3.283136 4.480618 4.813598 5.696864 4.618109 5.381357 5.386037 4.646687 5.543766 4.774978 5.561526 5.319607 5.175581 4.536731 4.541031 3.980956 4.223935 3.239353 3.724163 0.000000 3.002775 3.831784 2.147070 3.344355 3.976038 5.029626 5.983563 2.461170 4.702106 3.554243 4.392703 1.729949 2.201982 3.456308 3.425243 3.943213 4.085239 3.541653 4.894148 4.037697 4.315077 3.594857 5.093835 4.662193 5.544666 3.038930 3.532656 2.848387 4.363925 3.782900 3.983929 2.945231 2.112032 2.919171 4.557417 4.615256 4.105207 3.087076 3.318803 2.408305 0.989266 1.561209 3.220604 0.000000 0.977535 5.446763 3.145089 2.863243 3.110666 5.527355 6.402443 2.224071 5.306625 5.432756 6.328718 3.279957 4.028737 3.588404 3.210801 3.726852 3.148026 2.244212 3.732822 3.449259 4.155732 2.928286 4.472018 3.926098 5.203374 3.353915 4.214222 3.295292 5.075018 4.864963 4.345361 4.653898 3.757791 4.803193 5.594507 5.494462 4.921029 3.655055 3.324036 3.389265 1.921145 2.227371 1.533730 2.133201 0.000000 H30O15 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8178,.0804,-2.069;-2.0079,.5059,2.5644;.5489,.7133,1.1628;-1.2899,-1.1798,-2.5086;-1.0141,-1.5504,-3.3557;-3.6879,1.3693,-.4976;-4.5311,1.7604,-.7563;-.6577,-1.5243,-1.842;-3.7707,.3946,-.65;-1.7458,-.3926,2.8858;-1.9401,-.4192,3.8303;.7214,-.1477,1.6145;-.0553,-.2961,2.1909;.1722,2.1867,.3267;-.2243,1.9815,-.5495;1.0177,2.6603,.166;3.8841,.936,-.5217;3.1835,.6086,-1.1376;4.7063,.9342,-1.0276;-1.275,1.5762,-1.9515;-2.1417,1.6218,-1.4998;-1.2054,.6382,-2.2222;2.6577,3.3674,-.02;3.1887,2.553,-.1604;2.9435,3.7126,.8348;2.8082,-3.2341,-.0479;2.7427,-3.9947,.5423;3.0892,-2.4828,.5266;-3.639,-1.3041,-.9882;-3.1875,-1.7155,-.2177;-2.9354,-1.2953,-1.6669;-2.0682,-2.4383,1.0063;-1.2378,-2.3859,.4997;-1.9795,-1.751,1.6975;-2.2516,2.0391,1.7791;-2.8281,1.8311,1.0138;-1.3801,2.2178,1.3761;3.3821,-.9903,1.4513;3.6837,-.3364,.7876;2.4608,-.7169,1.6343;.4233,-1.8817,-.4589;1.1849,-2.4972,-.3804;1.1849,.8107,-2.0913;.5315,-1.2507,.2954;1.3562,-.621,-1.5685; 0.3364014 0.2301006 0.2036478 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= 1.22D-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= 518 516 517 518 518 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22712176133 -1147.22712176 1 1.143306783771e+03 -5.620336839931e+03 1.875008653111e+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. 13782 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 15099494400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 135 IRICut= 337 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 3.26D-14 1.00D-09 XBig12= 6.56D+01 1.42D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 3.26D-14 1.00D-09 XBig12= 2.07D+00 1.38D-01. 135 vectors produced by pass 2 Test12= 3.26D-14 1.00D-09 XBig12= 2.11D-02 1.47D-02. 135 vectors produced by pass 3 Test12= 3.26D-14 1.00D-09 XBig12= 6.83D-05 7.44D-04. 135 vectors produced by pass 4 Test12= 3.26D-14 1.00D-09 XBig12= 1.02D-07 1.75D-05. 75 vectors produced by pass 5 Test12= 3.26D-14 1.00D-09 XBig12= 1.00D-10 5.62D-07. 6 vectors produced by pass 6 Test12= 3.26D-14 1.00D-09 XBig12= 7.01D-14 2.19D-08. 3 vectors produced by pass 7 Test12= 3.26D-14 1.00D-09 XBig12= 6.41D-16 1.90D-09. 3 vectors produced by pass 8 Test12= 3.26D-14 1.00D-09 XBig12= 1.71D-15 4.34D-09. 3 vectors produced by pass 9 Test12= 3.26D-14 1.00D-09 XBig12= 4.30D-15 4.81D-09. 3 vectors produced by pass 10 Test12= 3.26D-14 1.00D-09 XBig12= 2.03D-15 2.66D-09. 3 vectors produced by pass 11 Test12= 3.26D-14 1.00D-09 XBig12= 4.62D-15 4.64D-09. 3 vectors produced by pass 12 Test12= 3.26D-14 1.00D-09 XBig12= 6.03D-15 4.88D-09. 3 vectors produced by pass 13 Test12= 3.26D-14 1.00D-09 XBig12= 8.87D-16 2.05D-09. 3 vectors produced by pass 14 Test12= 3.26D-14 1.00D-09 XBig12= 2.79D-15 3.86D-09. 3 vectors produced by pass 15 Test12= 3.26D-14 1.00D-09 XBig12= 1.39D-15 2.98D-09. 3 vectors produced by pass 16 Test12= 3.26D-14 1.00D-09 XBig12= 2.20D-15 3.20D-09. 2 vectors produced by pass 17 Test12= 3.26D-14 1.00D-09 XBig12= 3.54D-16 1.35D-09. InvSVY: IOpt=1 It= 1 EMax= 1.51D-14 Solved reduced A of dimension 788 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.525 -0.477 170.066 -0.105 0.646 165.418 157.794 -1.081 156.937 -1.170 0.689 154.454 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT19741.100S Thu Jul 18 19:26:32 2024 -19.13052 -19.12985 -19.12938 -19.12792 -19.12735 -19.12423 -19.12205 -19.12110 -19.11745 -19.11637 -19.11603 -19.11536 -19.11416 -19.11336 -19.11304 -1.03082 -1.02528 -1.02206 -1.02022 -1.01558 -1.01480 -1.01249 -1.00867 -1.00623 -1.00243 -0.99992 -0.99934 -0.99441 -0.99007 -0.98748 -0.54564 -0.54270 -0.54157 -0.53829 -0.53662 -0.53552 -0.53237 -0.52923 -0.52918 -0.52787 -0.52431 -0.52353 -0.52044 -0.51898 -0.51650 -0.44665 -0.44359 -0.43303 -0.42287 -0.41741 -0.41170 -0.40396 -0.40373 -0.40219 -0.39233 -0.38591 -0.38188 -0.38096 -0.37481 -0.36113 -0.33404 -0.32933 -0.32818 -0.32722 -0.32674 -0.32471 -0.32375 -0.32127 -0.32078 -0.31930 -0.31823 -0.31626 -0.31539 -0.31404 -0.31331 -0.00238 0.02560 0.03588 0.03750 0.05663 0.06395 0.06658 0.07683 0.08506 0.09279 0.09884 0.10061 0.11057 0.11345 0.11657 0.12144 0.12623 0.13160 0.13509 0.14137 0.14460 0.15120 0.15229 0.15793 0.15995 0.16872 0.17239 0.17346 0.18054 0.18307 0.18784 0.18977 0.19356 0.19846 0.20301 0.20588 0.20636 0.20935 0.21772 0.22236 0.22437 0.22925 0.23194 0.23440 0.23681 0.24212 0.24994 0.25235 0.25371 0.25981 0.26325 0.26484 0.26740 0.26902 0.27343 0.27571 0.27821 0.28192 0.28553 0.28674 0.28970 0.29011 0.29178 0.29695 0.29799 0.30417 0.31083 0.31180 0.31452 0.32134 0.33055 0.34333 0.34915 0.36253 0.37285 0.39787 0.40167 0.41749 0.42721 0.43264 0.44144 0.45722 0.46279 0.47229 0.47350 0.49604 0.50454 0.51126 0.51935 0.52251 0.53006 0.54474 0.54623 0.54933 0.55186 0.56124 0.56608 0.57002 0.57946 0.58195 0.59041 0.59923 0.59936 0.62052 0.62268 0.62821 0.63147 0.64844 0.65326 0.65800 0.66076 0.66689 0.67652 0.68391 0.68776 0.69852 0.70838 0.71777 0.72889 0.74963 0.93092 0.93383 0.94767 0.96012 0.97122 0.97655 0.98229 0.98627 0.99341 0.99872 1.00418 1.01048 1.01908 1.02097 1.02400 1.03297 1.03760 1.04432 1.04671 1.05219 1.06279 1.06658 1.07264 1.07514 1.08070 1.08202 1.08876 1.09379 1.10072 1.10518 1.10969 1.12063 1.12525 1.12601 1.13179 1.13661 1.13922 1.14636 1.15669 1.16296 1.17050 1.18715 1.18907 1.20965 1.21566 1.23879 1.25733 1.25947 1.27384 1.29196 1.29848 1.30053 1.30657 1.31200 1.31614 1.31897 1.33074 1.33418 1.34893 1.36090 1.36666 1.37038 1.37220 1.37745 1.38438 1.39040 1.39564 1.39962 1.41332 1.41763 1.42164 1.42942 1.43452 1.44018 1.44888 1.45980 1.47182 1.47311 1.48051 1.49797 1.50721 1.51195 1.51379 1.52877 1.53166 1.54249 1.55499 1.55977 1.58181 1.58707 1.59738 1.61149 1.62107 1.62214 1.63222 1.64309 1.64825 1.66929 1.66938 1.67583 1.69352 1.70361 1.71344 1.72890 1.74003 1.74550 1.74680 1.76218 1.76499 1.77292 1.78340 1.80246 1.80526 1.81784 1.82142 1.82915 1.83610 1.86863 1.86986 1.89339 2.01849 2.03364 2.04131 2.04755 2.05176 2.06272 2.11124 2.18003 2.21010 2.22347 2.23252 2.24139 2.27021 2.28501 2.30454 2.32003 2.33608 2.34615 2.35289 2.36365 2.37139 2.39463 2.39734 2.41073 2.42084 2.43577 2.44238 2.45354 2.46648 2.49832 2.55040 2.55952 2.56246 2.58276 2.58784 2.60903 2.66778 2.67093 2.68152 2.69162 2.69427 2.71409 2.72544 2.73145 2.74316 2.74709 2.76362 2.77270 2.78095 2.78441 2.79625 2.81854 2.82220 2.82780 2.84464 2.84975 2.87390 2.89587 2.90686 2.93199 3.07003 3.07801 3.08039 3.08308 3.08768 3.08978 3.09388 3.10203 3.10469 3.10711 3.11063 3.11539 3.12142 3.12272 3.12616 3.13255 3.13724 3.14126 3.14894 3.15305 3.15586 3.15894 3.16881 3.17682 3.17732 3.18561 3.18992 3.19223 3.19992 3.20776 3.29218 3.30788 3.31009 3.31466 3.31615 3.32014 3.33088 3.34660 3.35368 3.35708 3.36726 3.37283 3.37905 3.39095 3.40518 3.68008 3.69037 3.69933 3.70509 3.71217 3.71873 3.72418 3.73525 3.75034 3.75230 3.75708 3.76498 3.77993 3.79711 3.83247 3.90694 3.90954 3.91296 3.92185 3.92483 3.93026 3.93425 3.94391 3.95292 3.95765 3.96180 3.97638 3.98515 3.98754 3.99698 5.00829 5.01246 5.01901 5.02463 5.02706 5.03383 5.03762 5.04237 5.05739 5.06184 5.06651 5.07486 5.11987 5.13222 5.17099 5.37724 5.38708 5.40770 5.42054 5.42938 5.43867 5.44644 5.46772 5.46932 5.47110 5.48115 5.51560 5.52135 5.55990 5.57415 5.65541 5.66191 5.66654 5.67130 5.67602 5.68189 5.70402 5.71394 5.72502 5.74697 5.75036 5.76319 5.77784 5.78155 5.79527 49.87965 49.88436 49.89611 49.91378 49.91710 49.92325 49.93040 49.93632 49.94250 49.94545 49.94693 49.95457 49.96109 49.97638 49.99529 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 -0.641068 0.406548 0.396691 -0.724976 0.348663 -0.789023 0.351675 0.374736 0.421624 -0.787087 0.361541 -0.822799 0.418669 -0.868343 0.392737 0.465966 -0.736168 0.398710 0.334060 -0.747676 0.381523 0.374306 -0.728497 0.409616 0.312114 -0.749849 0.318423 0.415585 -0.759770 0.385974 0.365896 -0.756735 0.361753 0.406528 -0.725251 0.386878 0.361537 -0.777638 0.396325 0.379859 -0.862202 0.446005 0.303456 0.435783 0.363900 -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 0.026289 -0.001577 -0.015724 -0.018998 -0.007439 -0.009640 -0.003398 0.008153 -0.006768 -0.015841 -0.007900 0.011546 0.023164 -0.001454 0.019586 0.00000 9.41764879e-01 2.10796568e-01 -1.73001402e-01 1.70525266e+02 -4.77129374e-01 1.70065759e+02 -1.04592745e-01 6.46442851e-01 1.65417744e+02 -16.9610 -14.1650 -0.0008 -0.0004 0.0007 0.9953 9.8637 31.8388 35.5845 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 -11.7841 31.1723 35.4723 40.7583 45.9905 52.7396 54.2025 58.3466 60.6693 63.2086 68.3259 71.0291 81.9834 88.7981 92.9096 105.7636 123.0614 134.0210 147.5716 150.2085 161.8842 163.6147 167.8477 171.4793 182.4861 185.2463 187.4816 205.1344 206.2712 211.1005 213.4092 214.8129 222.3307 225.5111 235.4603 241.3467 250.8450 253.1332 260.1249 262.1974 266.1045 273.4694 287.7986 301.5041 313.2263 319.6899 371.1869 381.5926 413.6717 423.2248 426.4446 447.7388 460.3502 481.4470 504.8739 522.1502 541.1371 548.3673 570.8250 581.7225 588.5452 599.7104 602.7865 616.8691 624.0725 635.7467 640.9740 650.8793 665.8358 672.5439 686.5464 703.9382 722.9560 732.8851 757.2923 766.7920 767.6742 783.1092 834.8557 841.9378 851.5283 866.7638 872.5619 941.5486 1595.5039 1598.4369 1599.7871 1600.9567 1613.7739 1615.7935 1616.8080 1632.5979 1639.7775 1648.8546 1654.0740 1657.1772 1658.2637 1668.8051 1670.9533 3268.3379 3272.3594 3283.4814 3310.1743 3336.6232 3344.2934 3412.5440 3426.7597 3433.8360 3444.2695 3468.1573 3473.7775 3490.8018 3510.7705 3526.7406 3527.9159 3538.0801 3548.7498 3561.6220 3566.6134 3574.8791 3585.8787 3633.6108 3818.0373 3827.4725 3828.2789 3829.4006 3833.8819 3834.5907 3837.3412 4.2329 5.5889 5.6847 6.3143 6.0925 6.6133 6.4052 6.7662 6.4115 6.4135 6.4836 6.8521 6.1559 7.0180 7.0036 5.9245 5.7843 4.5717 5.5353 3.5468 3.2933 2.5709 2.0324 3.0470 2.9062 5.1281 2.8211 3.0981 4.5786 2.9120 2.6862 4.7087 4.0829 1.9993 3.7737 2.3054 3.9623 3.4639 1.3742 4.3952 5.0346 5.8370 4.5963 1.3905 2.1118 1.3849 1.0758 1.1056 1.0789 1.0756 1.0891 1.0697 1.0683 1.0483 1.0332 1.0324 1.0366 1.0480 1.0270 1.0276 1.0353 1.0471 1.0544 1.0500 1.0471 1.0493 1.0392 1.0485 1.0472 1.0520 1.0540 1.0478 1.0503 1.0562 1.0657 1.0429 1.0356 1.0517 1.0348 1.0333 1.0331 1.0314 1.0314 1.0280 1.0771 1.0747 1.0764 1.0744 1.0702 1.0729 1.0708 1.0711 1.0713 1.0722 1.0709 1.0715 1.0694 1.0722 1.0695 1.0649 1.0663 1.0671 1.0663 1.0656 1.0632 1.0534 1.0776 1.0650 1.0713 1.0684 1.0655 1.0622 1.0652 1.0525 1.0547 1.0697 1.0778 1.0683 1.0668 1.0660 1.0711 1.0714 1.0672 1.0665 1.0668 1.0676 1.0669 1.0680 1.0670 0.0003 0.0032 0.0042 0.0062 0.0076 0.0108 0.0111 0.0136 0.0139 0.0151 0.0178 0.0204 0.0244 0.0326 0.0356 0.0390 0.0516 0.0484 0.0710 0.0471 0.0509 0.0405 0.0337 0.0528 0.0570 0.1037 0.0584 0.0768 0.1148 0.0765 0.0721 0.1280 0.1189 0.0599 0.1233 0.0791 0.1469 0.1308 0.0548 0.1780 0.2101 0.2572 0.2243 0.0745 0.1221 0.0834 0.0873 0.0949 0.1088 0.1135 0.1167 0.1264 0.1334 0.1432 0.1552 0.1658 0.1788 0.1857 0.1972 0.2049 0.2113 0.2219 0.2257 0.2354 0.2403 0.2499 0.2515 0.2617 0.2735 0.2803 0.2927 0.3059 0.3234 0.3343 0.3601 0.3613 0.3596 0.3800 0.4249 0.4315 0.4414 0.4566 0.4627 0.5370 1.6154 1.6179 1.6231 1.6224 1.6421 1.6503 1.6493 1.6821 1.6972 1.7175 1.7262 1.7338 1.7325 1.7594 1.7594 6.7022 6.7273 6.7785 6.8841 6.9899 7.0063 7.2276 7.4558 7.3990 7.4881 7.5713 7.5752 7.6265 7.7357 7.7130 7.7342 7.8896 7.9973 7.9841 7.9958 8.0268 8.1148 8.3346 9.1659 9.2055 9.2120 9.2240 9.2392 9.2527 9.2569 13.6476 0.5414 1.4519 4.3038 4.8367 1.9778 1.4200 1.9554 5.2008 2.4496 8.4561 3.8915 3.6595 6.7633 7.3671 3.8295 1.2350 54.9803 24.9593 6.8876 46.5321 20.8359 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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/CONF52/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/ CONF52 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 1454.8300454611 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) -0.0499245233 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.023695 0.000000 3.529140 2.923127 0.000000 3.382245 5.393670 4.521485 0.000000 3.512100 6.345327 5.289961 0.964922 0.000000 5.868910 3.597698 4.597617 4.036425 4.882974 0.000000 6.697356 4.355140 5.530472 4.713870 5.485250 0.964797 0.000000 2.958830 5.035960 3.935889 0.981187 1.555299 4.400362 5.193421 0.000000 5.774415 3.667671 4.695383 3.476698 4.324711 0.990010 1.566801 3.846321 0.000000 6.121501 0.989640 3.075300 5.470503 6.389982 4.280589 5.065406 4.981631 4.149886 0.000000 7.012325 1.569357 3.820102 6.417322 7.333160 4.998369 5.700913 5.919511 4.907730 0.964630 0.000000 3.849949 2.962815 0.987443 4.702130 5.448110 5.118988 6.070422 3.967871 5.059687 2.786227 3.473735 0.000000 4.668715 2.143636 1.562335 4.938642 5.766907 4.816359 5.740022 4.258598 4.727752 1.830276 2.501027 0.978518 0.000000 3.589392 3.547555 1.735527 4.637885 5.378961 4.030903 4.845188 4.377615 4.439805 4.108629 4.850535 2.722053 3.113093 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5.411619 4.351644 6.057477 5.437616 6.567456 1.813475 2.349555 2.109276 5.006340 4.444730 4.480674 3.536845 2.579992 3.858510 6.086980 6.064842 5.647647 3.233216 3.503885 2.975988 0.982381 0.000000 0.966640 5.653459 3.317054 3.203236 3.465351 5.157160 5.946150 2.984808 5.177648 5.899824 6.807552 3.855648 4.593476 2.960673 2.394522 2.923041 3.124949 2.223707 3.680639 2.580011 3.474749 2.400080 3.605063 3.283136 4.480618 4.813598 5.696864 4.618109 5.381357 5.386037 4.646687 5.543766 4.774978 5.561526 5.319607 5.175581 4.536731 4.541031 3.980956 4.223935 3.239353 3.724163 0.000000 3.002775 3.831784 2.147070 3.344355 3.976038 5.029626 5.983563 2.461170 4.702106 3.554243 4.392703 1.729949 2.201982 3.456308 3.425243 3.943213 4.085239 3.541653 4.894148 4.037697 4.315077 3.594857 5.093835 4.662193 5.544666 3.038930 3.532656 2.848387 4.363925 3.782900 3.983929 2.945231 2.112032 2.919171 4.557417 4.615256 4.105207 3.087076 3.318803 2.408305 0.989266 1.561209 3.220604 0.000000 0.977535 5.446763 3.145089 2.863243 3.110666 5.527355 6.402443 2.224071 5.306625 5.432756 6.328718 3.279957 4.028737 3.588404 3.210801 3.726852 3.148026 2.244212 3.732822 3.449259 4.155732 2.928286 4.472018 3.926098 5.203374 3.353915 4.214222 3.295292 5.075018 4.864963 4.345361 4.653898 3.757791 4.803193 5.594507 5.494462 4.921029 3.655055 3.324036 3.389265 1.921145 2.227371 1.533730 2.133201 0.000000 H30O15 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8178,.0804,-2.069;-2.0079,.5059,2.5644;.5489,.7133,1.1628;-1.2899,-1.1798,-2.5086;-1.0141,-1.5504,-3.3557;-3.6879,1.3693,-.4976;-4.5311,1.7604,-.7563;-.6577,-1.5243,-1.842;-3.7707,.3946,-.65;-1.7458,-.3926,2.8858;-1.9401,-.4192,3.8303;.7214,-.1477,1.6145;-.0553,-.2961,2.1909;.1722,2.1867,.3267;-.2243,1.9815,-.5495;1.0177,2.6603,.166;3.8841,.936,-.5217;3.1835,.6086,-1.1376;4.7063,.9342,-1.0276;-1.275,1.5762,-1.9515;-2.1417,1.6218,-1.4998;-1.2054,.6382,-2.2222;2.6577,3.3674,-.02;3.1887,2.553,-.1604;2.9435,3.7126,.8348;2.8082,-3.2341,-.0479;2.7427,-3.9947,.5423;3.0892,-2.4828,.5266;-3.639,-1.3041,-.9882;-3.1875,-1.7155,-.2177;-2.9354,-1.2953,-1.6669;-2.0682,-2.4383,1.0063;-1.2378,-2.3859,.4997;-1.9795,-1.751,1.6975;-2.2516,2.0391,1.7791;-2.8281,1.8311,1.0138;-1.3801,2.2178,1.3761;3.3821,-.9903,1.4513;3.6837,-.3364,.7876;2.4608,-.7169,1.6343;.4233,-1.8817,-.4589;1.1849,-2.4972,-.3804;1.1849,.8107,-2.0913;.5315,-1.2507,.2954;1.3562,-.621,-1.5685; 0.3364014 0.2301006 0.2036478 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= 1.22D-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= 518 518 518 518 518 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22712176130 -1147.22712176 1 1.143306796113e+03 -5.620336843419e+03 1.875008644257e+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. PT250.600S Thu Jul 18 19:26:50 2024 -19.13052 -19.12985 -19.12938 -19.12792 -19.12735 -19.12423 -19.12205 -19.12110 -19.11745 -19.11637 -19.11603 -19.11536 -19.11416 -19.11336 -19.11304 -1.03082 -1.02528 -1.02206 -1.02022 -1.01558 -1.01480 -1.01249 -1.00867 -1.00623 -1.00243 -0.99992 -0.99934 -0.99441 -0.99007 -0.98748 -0.54564 -0.54270 -0.54157 -0.53829 -0.53662 -0.53552 -0.53237 -0.52923 -0.52918 -0.52787 -0.52431 -0.52353 -0.52044 -0.51898 -0.51650 -0.44665 -0.44359 -0.43303 -0.42287 -0.41741 -0.41170 -0.40396 -0.40373 -0.40219 -0.39233 -0.38591 -0.38188 -0.38096 -0.37481 -0.36113 -0.33404 -0.32933 -0.32818 -0.32722 -0.32674 -0.32471 -0.32375 -0.32127 -0.32078 -0.31930 -0.31823 -0.31626 -0.31539 -0.31404 -0.31331 -0.00238 0.02560 0.03588 0.03750 0.05663 0.06395 0.06658 0.07683 0.08506 0.09279 0.09884 0.10061 0.11057 0.11345 0.11657 0.12144 0.12623 0.13160 0.13509 0.14137 0.14460 0.15120 0.15229 0.15793 0.15995 0.16872 0.17239 0.17346 0.18054 0.18307 0.18784 0.18977 0.19356 0.19846 0.20301 0.20588 0.20636 0.20935 0.21772 0.22236 0.22437 0.22925 0.23194 0.23440 0.23681 0.24212 0.24994 0.25235 0.25371 0.25981 0.26325 0.26484 0.26740 0.26902 0.27343 0.27571 0.27821 0.28192 0.28553 0.28674 0.28970 0.29011 0.29178 0.29695 0.29799 0.30417 0.31083 0.31180 0.31452 0.32134 0.33055 0.34333 0.34915 0.36253 0.37285 0.39787 0.40167 0.41749 0.42721 0.43264 0.44144 0.45722 0.46279 0.47229 0.47350 0.49604 0.50454 0.51126 0.51935 0.52251 0.53006 0.54474 0.54623 0.54933 0.55186 0.56124 0.56608 0.57002 0.57946 0.58195 0.59041 0.59923 0.59936 0.62052 0.62268 0.62821 0.63147 0.64844 0.65326 0.65800 0.66076 0.66689 0.67652 0.68391 0.68776 0.69852 0.70838 0.71777 0.72889 0.74963 0.93092 0.93383 0.94767 0.96012 0.97122 0.97655 0.98229 0.98627 0.99341 0.99872 1.00418 1.01048 1.01908 1.02097 1.02400 1.03297 1.03760 1.04432 1.04671 1.05219 1.06279 1.06658 1.07264 1.07514 1.08070 1.08202 1.08876 1.09379 1.10072 1.10518 1.10969 1.12063 1.12525 1.12601 1.13179 1.13661 1.13922 1.14636 1.15669 1.16296 1.17050 1.18715 1.18907 1.20965 1.21566 1.23879 1.25733 1.25947 1.27384 1.29196 1.29848 1.30053 1.30657 1.31200 1.31614 1.31897 1.33074 1.33418 1.34893 1.36090 1.36666 1.37038 1.37220 1.37745 1.38438 1.39040 1.39564 1.39962 1.41332 1.41763 1.42164 1.42942 1.43452 1.44018 1.44888 1.45980 1.47182 1.47311 1.48051 1.49797 1.50721 1.51195 1.51379 1.52877 1.53166 1.54249 1.55499 1.55977 1.58181 1.58707 1.59738 1.61149 1.62107 1.62214 1.63222 1.64309 1.64825 1.66929 1.66938 1.67583 1.69352 1.70361 1.71344 1.72890 1.74003 1.74550 1.74680 1.76218 1.76499 1.77292 1.78340 1.80246 1.80526 1.81784 1.82142 1.82915 1.83610 1.86863 1.86986 1.89339 2.01849 2.03364 2.04131 2.04755 2.05176 2.06272 2.11124 2.18003 2.21010 2.22347 2.23252 2.24139 2.27021 2.28501 2.30454 2.32003 2.33608 2.34615 2.35289 2.36365 2.37139 2.39463 2.39734 2.41073 2.42084 2.43577 2.44238 2.45354 2.46648 2.49832 2.55040 2.55952 2.56246 2.58276 2.58784 2.60903 2.66778 2.67093 2.68152 2.69162 2.69427 2.71409 2.72544 2.73145 2.74316 2.74709 2.76362 2.77270 2.78095 2.78441 2.79625 2.81854 2.82220 2.82780 2.84464 2.84975 2.87390 2.89587 2.90686 2.93199 3.07003 3.07801 3.08039 3.08308 3.08768 3.08978 3.09388 3.10203 3.10469 3.10711 3.11063 3.11539 3.12142 3.12271 3.12616 3.13255 3.13724 3.14126 3.14894 3.15305 3.15586 3.15894 3.16881 3.17682 3.17732 3.18561 3.18992 3.19223 3.19992 3.20776 3.29218 3.30788 3.31009 3.31466 3.31615 3.32014 3.33088 3.34660 3.35368 3.35708 3.36726 3.37283 3.37905 3.39095 3.40518 3.68008 3.69037 3.69933 3.70509 3.71217 3.71873 3.72418 3.73525 3.75034 3.75230 3.75708 3.76498 3.77993 3.79711 3.83247 3.90694 3.90954 3.91296 3.92185 3.92483 3.93026 3.93425 3.94391 3.95292 3.95765 3.96180 3.97638 3.98515 3.98754 3.99698 5.00829 5.01246 5.01901 5.02463 5.02706 5.03383 5.03762 5.04237 5.05739 5.06184 5.06651 5.07486 5.11987 5.13222 5.17099 5.37724 5.38708 5.40770 5.42054 5.42938 5.43867 5.44644 5.46772 5.46932 5.47110 5.48115 5.51560 5.52135 5.55990 5.57415 5.65541 5.66191 5.66654 5.67130 5.67602 5.68189 5.70402 5.71394 5.72502 5.74697 5.75036 5.76319 5.77784 5.78155 5.79527 49.87965 49.88436 49.89611 49.91378 49.91710 49.92325 49.93040 49.93632 49.94250 49.94545 49.94693 49.95457 49.96109 49.97638 49.99529 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 -0.641068 0.406548 0.396691 -0.724976 0.348663 -0.789024 0.351676 0.374736 0.421624 -0.787087 0.361541 -0.822799 0.418669 -0.868343 0.392736 0.465966 -0.736168 0.398710 0.334060 -0.747677 0.381523 0.374306 -0.728497 0.409616 0.312114 -0.749849 0.318423 0.415585 -0.759770 0.385974 0.365896 -0.756735 0.361753 0.406528 -0.725251 0.386878 0.361537 -0.777638 0.396325 0.379859 -0.862202 0.446005 0.303456 0.435783 0.363900 0.00000 2.3937 0.5358 -0.4397 2.4921 -106.3369 -116.9258 -95.8056 -2.4923 -1.9240 3.4124 0.0192 -10.5697 10.5505 -2.4923 -1.9240 3.4124 41.9237 -36.4304 24.1823 49.2982 114.2220 -30.0312 -30.8477 -29.6501 18.4530 15.8367 -3345.6289 -2177.1475 -1173.4377 -87.5510 -156.4067 -131.5096 40.2392 -98.9648 63.6182 -1051.3860 -908.0046 -622.8440 -74.6664 193.9796 89.8944 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HORCAJUELO LAMSABHI 18-Jul-2024 0 Wavefunction 15-agua/ CONF52water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2271218 RMSD=1.720e-09 Dipole=-0.4828601,-0.8404274,0.1476928 Quadrupole=-5.2819619,1.6804867,3.6014752,-0.7325976,6.195369,-3.5764149 PG=C01 [X(H30O15)] 0 -0.0926498624 -2.1194111308 1.7566391275 0 -0.5025171052 2.5951982951 -1.9702051141 0 -1.1981499301 -0.0140881042 -0.8511016476 0 2.3147615052 0.2454165634 1.9836711961 0 2.8038813122 -0.3187581098 2.5948531378 0 0.3594556132 3.7170388083 1.3376504742 0 0.4200641311 4.558105408 1.8064442707 0 2.1627207824 -0.293691552 1.1780825033 0 1.2866827933 3.4510054662 1.1149481993 0 0.0769885665 2.1435771569 -2.6332279899 0 -0.1287862254 2.5295364488 -3.4929970546 0 -0.6591912525 -0.341575055 -1.6109175026 0 -0.4218477133 0.458459339 -2.121906514 0 -2.0695995928 0.6071530376 0.5151666664 0 -1.4614960874 0.7078966644 1.2814223832 0 -2.7485126443 -0.0589072386 0.7609132664 0 -2.110000943 -3.4000659298 0.4582700981 0 -1.3644185933 -2.99834533 0.9682184075 0 -2.2565009669 -4.2732947164 0.8428385683 0 -0.264740647 1.2281652231 2.5186810345 0 -0.12217648 2.1438951755 2.2049812745 0 0.6109757793 0.8064336873 2.4039232955 0 -3.9218581596 -1.3888177369 1.0414618365 0 -3.3690614207 -2.166922491 0.8090205907 0 -4.603043583 -1.3483013736 0.3589715556 0 1.7688806309 -3.6166173809 -1.4596694984 0 2.2660101261 -3.6616068153 -2.2855444268 0 0.8262177245 -3.5074065515 -1.7294470075 0 2.8219212437 2.7166675863 0.7667482057 0 2.7629064267 2.3466419715 -0.1423150183 0 2.7661377078 1.9165495818 1.3257509532 0 2.5778824512 1.3666735469 -1.6518936746 0 2.3813367859 0.5027471411 -1.2468941524 0 1.7259275324 1.6593803586 -2.0346607679 0 -1.4923343359 3.1243356264 -0.6409185214 0 -0.8494234995 3.4152705709 0.0398225362 0 -1.8472186214 2.2860668354 -0.2871130744 0 -0.8774242211 -3.0955409486 -2.040299406 0 -1.3471915075 -3.3183177502 -1.2105250769 0 -0.8263484135 -2.1188823834 -2.0149935354 0 1.6235599568 -1.0868270008 -0.3350751418 0 1.8465245652 -1.9646493816 -0.7155837464 0 -0.4817345136 -1.3110715701 2.1166300087 0 0.7930897667 -0.8154441246 -0.7990977271 0 0.5309678322 -1.801376402 1.0743424513 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:-.0926,-2.1194,1.7566;-.5025,2.5952,-1.9702;-1.1982,-.0141,-.8511;2.3148,.2454,1.9837;2.8039,-.3188,2.5949;.3595,3.717,1.3377;.4201,4.5581,1.8064;2.1627,-.2937,1.1781;1.2867,3.451,1.1149;.077,2.1436,-2.6332;-.1288,2.5295,-3.493;-.6592,-.3416,-1.6109;-.4218,.4585,-2.1219;-2.0696,.6072,.5152;-1.4615,.7079,1.2814;-2.7485,-.0589,.7609;-2.11,-3.4001,.4583;-1.3644,-2.9983,.9682;-2.2565,-4.2733,.8428;-.2647,1.2282,2.5187;-.1222,2.1439,2.205;.611,.8064,2.4039;-3.9219,-1.3888,1.0415;-3.3691,-2.1669,.809;-4.603,-1.3483,.359;1.7689,-3.6166,-1.4597;2.266,-3.6616,-2.2855;.8262,-3.5074,-1.7294;2.8219,2.7167,.7667;2.7629,2.3466,-.1423;2.7661,1.9165,1.3258;2.5779,1.3667,-1.6519;2.3813,.5027,-1.2469;1.7259,1.6594,-2.0347;-1.4923,3.1243,-.6409;-.8494,3.4153,.0398;-1.8472,2.2861,-.2871;-.8774,-3.0955,-2.0403;-1.3472,-3.3183,-1.2105;-.8263,-2.1189,-2.015;1.6236,-1.0868,-.3351;1.8465,-1.9646,-.7156;-.4817,-1.3111,2.1166;.7931,-.8154,-.7991;.531,-1.8014,1.0743; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF52/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/ CONF52 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 1454.8300454611 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) -0.0499245233 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.023695 0.000000 3.529140 2.923127 0.000000 3.382245 5.393670 4.521485 0.000000 3.512100 6.345327 5.289961 0.964922 0.000000 5.868910 3.597698 4.597617 4.036425 4.882974 0.000000 6.697356 4.355140 5.530472 4.713870 5.485250 0.964797 0.000000 2.958830 5.035960 3.935889 0.981187 1.555299 4.400362 5.193421 0.000000 5.774415 3.667671 4.695383 3.476698 4.324711 0.990010 1.566801 3.846321 0.000000 6.121501 0.989640 3.075300 5.470503 6.389982 4.280589 5.065406 4.981631 4.149886 0.000000 7.012325 1.569357 3.820102 6.417322 7.333160 4.998369 5.700913 5.919511 4.907730 0.964630 0.000000 3.849949 2.962815 0.987443 4.702130 5.448110 5.118988 6.070422 3.967871 5.059687 2.786227 3.473735 0.000000 4.668715 2.143636 1.562335 4.938642 5.766907 4.816359 5.740022 4.258598 4.727752 1.830276 2.501027 0.978518 0.000000 3.589392 3.547555 1.735527 4.637885 5.378961 4.030903 4.845188 4.377615 4.439805 4.108629 4.850535 2.722053 3.113093 0.000000 3.176986 3.880030 2.266776 3.868742 4.579581 3.517664 4.317409 3.761490 3.886495 4.444390 5.281057 3.179735 3.567315 0.983406 0.000000 3.505817 4.421287 2.237013 5.217710 5.853199 4.924415 5.696474 4.934508 5.359816 4.935037 5.626612 3.173444 3.740546 0.982319 1.585979 0.000000 2.719475 6.665185 3.743097 5.932530 6.181075 7.584504 8.458800 5.331402 7.675016 6.713588 7.395803 3.967462 4.939169 4.007827 4.239516 3.415060 0.000000 1.735376 6.376907 3.499052 5.008942 5.215444 6.942954 7.809414 4.449709 6.974525 6.441074 7.210181 3.769312 4.731470 3.701642 3.720719 3.255609 0.988595 0.000000 3.186926 7.626655 4.704294 6.528146 6.656980 8.422203 9.278263 5.956438 8.502530 7.661883 8.342970 4.902116 5.877513 4.895005 5.063265 4.243801 0.965341 1.561098 0.000000 3.437527 4.698448 3.710779 2.811736 3.437327 2.824703 3.473434 3.163198 3.052605 5.243751 6.152424 4.435455 4.706611 2.767172 1.798252 3.303850 5.391735 4.634287 6.086183 0.000000 4.286918 4.216695 3.892846 3.097074 3.844278 1.859842 2.506246 3.495298 2.209433 4.842307 5.711017 4.585524 4.653220 3.001584 2.169984 3.719585 6.143122 5.432806 6.898630 0.978414 0.000000 3.078089 4.855156 3.813316 1.842346 2.472114 3.109955 3.803744 2.262935 3.018575 5.238892 6.187891 4.364653 4.655206 3.285209 2.358995 3.838549 5.374376 4.521037 6.038464 0.978727 1.538146 0.000000 3.963342 6.052637 3.590301 6.515666 6.985243 6.669869 7.402931 6.183855 7.110428 6.478575 7.092405 4.333224 5.066498 2.773400 3.241477 1.795580 2.769126 3.022655 3.336626 4.733422 5.317087 5.217472 0.000000 3.411028 6.214416 3.479017 6.285302 6.686564 6.985864 7.783208 5.851992 7.302784 6.504210 7.145871 4.065881 4.916201 3.077409 3.482320 2.197982 1.796915 2.176052 2.382381 4.907786 5.574416 5.217783 0.982375 0.000000 4.784531 6.147404 3.851974 7.282555 7.805233 7.158344 7.887486 6.896282 7.635033 6.561187 7.063587 4.521939 5.186669 3.204144 3.866288 2.294206 3.230303 3.685447 3.781002 5.488479 5.973388 6.000892 0.965116 1.547707 0.000000 4.006440 6.633743 4.706574 5.202873 5.327875 7.974584 8.905779 4.260831 7.537404 6.117155 6.746167 4.079744 4.673767 6.039383 6.053952 6.164019 4.332564 4.011791 4.683638 6.590509 7.084438 5.985940 6.603276 5.800605 7.003865 0.000000 4.927565 6.849218 5.230910 5.787349 5.939884 8.438418 9.365658 4.832208 7.944286 6.213925 6.747092 4.475995 4.922022 6.698045 6.760926 6.885186 5.171692 4.920051 5.532996 7.307199 7.718297 6.685330 7.384054 6.600337 7.715487 0.965003 0.000000 3.863113 6.250223 4.131928 5.485134 5.725225 7.862415 8.815893 4.535188 7.531408 5.771636 6.361354 3.498997 4.176097 5.509415 5.662839 5.556324 3.663196 3.512183 4.087345 6.454643 6.950999 5.978319 5.891568 5.083412 6.204845 0.986570 1.551136 0.000000 5.732562 4.307848 5.122054 2.800927 3.543459 2.718531 3.200122 3.109020 1.737082 4.407145 5.185279 5.208098 4.895495 5.332947 4.758961 6.223631 7.863424 7.087129 8.640355 3.848687 3.326303 3.349271 7.899939 7.885398 8.474689 6.795317 7.092807 6.996636 0.000000 5.630796 3.750460 4.665339 3.022549 3.820749 3.137652 3.765255 3.012480 2.231494 3.668792 4.429719 4.592827 4.198413 5.177955 4.749536 6.080973 7.558477 6.843755 8.365915 4.183125 3.724864 3.672380 7.748617 7.673222 8.255974 6.187404 6.398390 6.367074 0.983259 0.000000 4.964606 4.691268 4.917482 1.851833 2.570729 3.005665 3.565522 2.295884 2.141910 4.791302 5.654792 5.045397 4.916871 5.075029 4.397237 5.884967 7.266062 6.430048 7.985880 3.329141 3.027720 2.653212 7.465625 7.387992 8.117804 6.274474 6.663889 6.520493 0.977642 1.529774 0.000000 5.559013 3.331585 4.099535 3.813631 4.574562 4.402614 5.177018 3.307255 3.696897 2.796617 3.473898 3.660388 3.169250 5.183832 5.035366 6.018671 7.010767 6.438953 7.836083 5.049097 4.771779 4.542273 7.556026 7.342244 7.936017 5.052190 5.077635 5.179865 2.780624 1.809254 3.033838 0.000000 4.692285 3.635677 3.638199 3.241482 3.951258 4.593424 5.442003 2.561761 3.933039 3.150280 3.931103 3.176508 2.936912 4.788172 4.604545 5.537337 6.189641 5.585253 6.977614 4.659132 4.569069 4.068768 6.967414 6.664908 7.401808 4.170077 4.293476 4.328116 3.024949 2.183034 2.960644 0.974178 0.000000 5.653357 2.417824 3.570930 4.300350 5.148535 4.180154 4.986178 3.785102 3.650054 1.819816 2.514732 3.142001 2.462268 4.691996 4.696956 5.548726 6.821074 6.345229 7.703011 4.988149 4.650248 4.655283 7.116988 6.977538 7.404830 5.307411 5.354207 5.253410 3.188566 2.264647 3.527115 0.978782 1.545295 0.000000 5.933319 1.739749 3.159181 5.447075 6.386124 2.774015 3.420899 5.324575 3.303440 2.719183 3.216738 3.694261 3.232053 2.829483 3.087964 3.698128 6.645114 6.331896 7.583563 3.884008 3.307226 4.366651 5.394585 5.798434 5.539023 7.533016 7.929626 7.109190 4.556371 4.354364 4.843668 4.547319 4.716488 3.800766 0.000000 5.844045 2.198425 3.560317 4.882478 5.815306 1.799114 2.457361 4.911726 2.391678 3.101716 3.712769 4.107922 3.687632 3.098436 3.040736 4.024478 6.943556 6.500893 7.857400 3.357086 2.614038 3.811531 5.789853 6.172610 6.073149 7.651891 8.074370 7.339043 3.807261 3.771481 4.119716 4.336482 4.536105 3.744204 0.980503 0.000000 5.163688 2.176369 2.455623 5.161666 6.059998 3.091431 3.832194 4.988142 3.625493 3.037619 3.645542 3.173069 2.956061 1.873995 2.258253 2.722057 5.740798 5.452886 6.668548 3.390556 3.034224 3.933664 4.424253 4.831835 4.606585 7.020879 7.502480 6.541554 4.805924 4.612796 4.901115 4.721168 4.688506 4.026665 0.976635 1.541941 0.000000 3.998180 5.703506 3.318495 6.127347 6.538132 7.704003 8.663672 5.239353 7.582626 5.358248 5.857669 2.795769 3.584010 4.654206 5.083416 4.535296 2.802647 3.049228 3.406089 6.313012 6.785610 6.098513 4.656043 3.897334 4.763359 2.758909 3.203397 1.780073 7.439519 6.817016 7.051730 5.656975 4.919013 5.420955 6.404939 6.835083 5.742462 0.000000 3.437341 6.021649 3.327061 6.026026 6.380413 7.674769 8.617618 5.212801 7.626851 5.821054 6.394653 3.081340 3.993861 4.348472 4.736377 4.058821 1.836692 2.202181 2.440313 5.979062 6.557600 5.823421 3.927254 3.080947 4.116413 3.140217 3.785332 2.242486 7.596852 7.079954 7.124325 6.127818 5.338893 5.907685 6.469413 6.866757 5.701916 0.979202 0.000000 3.842334 4.725403 2.433730 5.607656 6.137565 6.834057 7.793529 4.739366 6.729419 4.400772 4.927361 1.830312 2.611081 3.921563 4.388673 3.955233 3.066957 3.156347 3.854093 5.663244 6.039480 5.490920 4.411020 3.800362 4.526912 3.047427 3.466393 2.177271 6.665621 6.027486 6.352263 4.885666 4.213332 4.559580 5.461040 5.903359 4.840591 0.978321 1.535282 0.000000 2.896010 4.555345 3.062531 2.762104 3.250780 5.241479 6.156279 1.791481 4.775770 4.255455 5.110897 2.719214 3.124799 4.151133 3.918120 4.623076 4.463177 3.778954 5.157124 4.131440 4.465092 3.480212 5.721688 5.234676 6.270619 2.772304 3.293412 2.905036 4.137228 3.622703 3.617195 2.943537 1.983024 3.231211 5.247497 5.150250 4.839940 3.632856 3.817241 3.144728 0.000000 3.145828 5.280557 3.618439 3.519888 3.818964 6.221634 7.137349 2.545202 5.744004 4.866841 5.640353 3.116826 3.604818 4.844063 4.698248 5.189052 4.369491 3.770129 4.959167 5.011185 5.411619 4.351644 6.057477 5.437616 6.567456 1.813475 2.349555 2.109276 5.006340 4.444730 4.480674 3.536845 2.579992 3.858510 6.086980 6.064842 5.647647 3.233216 3.503885 2.975988 0.982381 0.000000 0.966640 5.653459 3.317054 3.203236 3.465351 5.157160 5.946150 2.984808 5.177648 5.899824 6.807552 3.855648 4.593476 2.960673 2.394522 2.923041 3.124949 2.223707 3.680639 2.580011 3.474749 2.400080 3.605063 3.283136 4.480618 4.813598 5.696864 4.618109 5.381357 5.386037 4.646687 5.543766 4.774978 5.561526 5.319607 5.175581 4.536731 4.541031 3.980956 4.223935 3.239353 3.724163 0.000000 3.002775 3.831784 2.147070 3.344355 3.976038 5.029626 5.983563 2.461170 4.702106 3.554243 4.392703 1.729949 2.201982 3.456308 3.425243 3.943213 4.085239 3.541653 4.894148 4.037697 4.315077 3.594857 5.093835 4.662193 5.544666 3.038930 3.532656 2.848387 4.363925 3.782900 3.983929 2.945231 2.112032 2.919171 4.557417 4.615256 4.105207 3.087076 3.318803 2.408305 0.989266 1.561209 3.220604 0.000000 0.977535 5.446763 3.145089 2.863243 3.110666 5.527355 6.402443 2.224071 5.306625 5.432756 6.328718 3.279957 4.028737 3.588404 3.210801 3.726852 3.148026 2.244212 3.732822 3.449259 4.155732 2.928286 4.472018 3.926098 5.203374 3.353915 4.214222 3.295292 5.075018 4.864963 4.345361 4.653898 3.757791 4.803193 5.594507 5.494462 4.921029 3.655055 3.324036 3.389265 1.921145 2.227371 1.533730 2.133201 0.000000 H30O15 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8178,.0804,-2.069;-2.0079,.5059,2.5644;.5489,.7133,1.1628;-1.2899,-1.1798,-2.5086;-1.0141,-1.5504,-3.3557;-3.6879,1.3693,-.4976;-4.5311,1.7604,-.7563;-.6577,-1.5243,-1.842;-3.7707,.3946,-.65;-1.7458,-.3926,2.8858;-1.9401,-.4192,3.8303;.7214,-.1477,1.6145;-.0553,-.2961,2.1909;.1722,2.1867,.3267;-.2243,1.9815,-.5495;1.0177,2.6603,.166;3.8841,.936,-.5217;3.1835,.6086,-1.1376;4.7063,.9342,-1.0276;-1.275,1.5762,-1.9515;-2.1417,1.6218,-1.4998;-1.2054,.6382,-2.2222;2.6577,3.3674,-.02;3.1887,2.553,-.1604;2.9435,3.7126,.8348;2.8082,-3.2341,-.0479;2.7427,-3.9947,.5423;3.0892,-2.4828,.5266;-3.639,-1.3041,-.9882;-3.1875,-1.7155,-.2177;-2.9354,-1.2953,-1.6669;-2.0682,-2.4383,1.0063;-1.2378,-2.3859,.4997;-1.9795,-1.751,1.6975;-2.2516,2.0391,1.7791;-2.8281,1.8311,1.0138;-1.3801,2.2178,1.3761;3.3821,-.9903,1.4513;3.6837,-.3364,.7876;2.4608,-.7169,1.6343;.4233,-1.8817,-.4589;1.1849,-2.4972,-.3804;1.1849,.8107,-2.0913;.5315,-1.2507,.2954;1.3562,-.621,-1.5685; 0.3364014 0.2301006 0.2036478 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= 1.22D-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= 518 518 518 518 518 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22712176130 -1147.22712176 1 1.143306796113e+03 -5.620336843419e+03 1.875008644257e+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. PT17093.800S Thu Jul 18 19:46:01 2024 -19.13052 -19.12985 -19.12938 -19.12792 -19.12735 -19.12423 -19.12205 -19.12110 -19.11745 -19.11637 -19.11603 -19.11536 -19.11416 -19.11336 -19.11304 -1.03082 -1.02528 -1.02206 -1.02022 -1.01558 -1.01480 -1.01249 -1.00867 -1.00623 -1.00243 -0.99992 -0.99934 -0.99441 -0.99007 -0.98748 -0.54564 -0.54270 -0.54157 -0.53829 -0.53662 -0.53552 -0.53237 -0.52923 -0.52918 -0.52787 -0.52431 -0.52353 -0.52044 -0.51898 -0.51650 -0.44665 -0.44359 -0.43303 -0.42287 -0.41741 -0.41170 -0.40396 -0.40373 -0.40219 -0.39233 -0.38591 -0.38188 -0.38096 -0.37481 -0.36113 -0.33404 -0.32933 -0.32818 -0.32722 -0.32674 -0.32471 -0.32375 -0.32127 -0.32078 -0.31930 -0.31823 -0.31626 -0.31539 -0.31404 -0.31331 -0.00238 0.02560 0.03588 0.03750 0.05663 0.06395 0.06658 0.07683 0.08506 0.09279 0.09884 0.10061 0.11057 0.11345 0.11657 0.12144 0.12623 0.13160 0.13509 0.14137 0.14460 0.15120 0.15229 0.15793 0.15995 0.16872 0.17239 0.17346 0.18054 0.18307 0.18784 0.18977 0.19356 0.19846 0.20301 0.20588 0.20636 0.20935 0.21772 0.22236 0.22437 0.22925 0.23194 0.23440 0.23681 0.24212 0.24994 0.25235 0.25371 0.25981 0.26325 0.26484 0.26740 0.26902 0.27343 0.27571 0.27821 0.28192 0.28553 0.28674 0.28970 0.29011 0.29178 0.29695 0.29799 0.30417 0.31083 0.31180 0.31452 0.32134 0.33055 0.34333 0.34915 0.36253 0.37285 0.39787 0.40167 0.41749 0.42721 0.43264 0.44144 0.45722 0.46279 0.47229 0.47350 0.49604 0.50454 0.51126 0.51935 0.52251 0.53006 0.54474 0.54623 0.54933 0.55186 0.56124 0.56608 0.57002 0.57946 0.58195 0.59041 0.59923 0.59936 0.62052 0.62268 0.62821 0.63147 0.64844 0.65326 0.65800 0.66076 0.66689 0.67652 0.68391 0.68776 0.69852 0.70838 0.71777 0.72889 0.74963 0.93092 0.93383 0.94767 0.96012 0.97122 0.97655 0.98229 0.98627 0.99341 0.99872 1.00418 1.01048 1.01908 1.02097 1.02400 1.03297 1.03760 1.04432 1.04671 1.05219 1.06279 1.06658 1.07264 1.07514 1.08070 1.08202 1.08876 1.09379 1.10072 1.10518 1.10969 1.12063 1.12525 1.12601 1.13179 1.13661 1.13922 1.14636 1.15669 1.16296 1.17050 1.18715 1.18907 1.20965 1.21566 1.23879 1.25733 1.25947 1.27384 1.29196 1.29848 1.30053 1.30657 1.31200 1.31614 1.31897 1.33074 1.33418 1.34893 1.36090 1.36666 1.37038 1.37220 1.37745 1.38438 1.39040 1.39564 1.39962 1.41332 1.41763 1.42164 1.42942 1.43452 1.44018 1.44888 1.45980 1.47182 1.47311 1.48051 1.49797 1.50721 1.51195 1.51379 1.52877 1.53166 1.54249 1.55499 1.55977 1.58181 1.58707 1.59738 1.61149 1.62107 1.62214 1.63222 1.64309 1.64825 1.66929 1.66938 1.67583 1.69352 1.70361 1.71344 1.72890 1.74003 1.74550 1.74680 1.76218 1.76499 1.77292 1.78340 1.80246 1.80526 1.81784 1.82142 1.82915 1.83610 1.86863 1.86986 1.89339 2.01849 2.03364 2.04131 2.04755 2.05176 2.06272 2.11124 2.18003 2.21010 2.22347 2.23252 2.24139 2.27021 2.28501 2.30454 2.32003 2.33608 2.34615 2.35289 2.36365 2.37139 2.39463 2.39734 2.41073 2.42084 2.43577 2.44238 2.45354 2.46648 2.49832 2.55040 2.55952 2.56246 2.58276 2.58784 2.60903 2.66778 2.67093 2.68152 2.69162 2.69427 2.71409 2.72544 2.73145 2.74316 2.74709 2.76362 2.77270 2.78095 2.78441 2.79625 2.81854 2.82220 2.82780 2.84464 2.84975 2.87390 2.89587 2.90686 2.93199 3.07003 3.07801 3.08039 3.08308 3.08768 3.08978 3.09388 3.10203 3.10469 3.10711 3.11063 3.11539 3.12142 3.12271 3.12616 3.13255 3.13724 3.14126 3.14894 3.15305 3.15586 3.15894 3.16881 3.17682 3.17732 3.18561 3.18992 3.19223 3.19992 3.20776 3.29218 3.30788 3.31009 3.31466 3.31615 3.32014 3.33088 3.34660 3.35368 3.35708 3.36726 3.37283 3.37905 3.39095 3.40518 3.68008 3.69037 3.69933 3.70509 3.71217 3.71873 3.72418 3.73525 3.75034 3.75230 3.75708 3.76498 3.77993 3.79711 3.83247 3.90694 3.90954 3.91296 3.92185 3.92483 3.93026 3.93425 3.94391 3.95292 3.95765 3.96180 3.97638 3.98515 3.98754 3.99698 5.00829 5.01246 5.01901 5.02463 5.02706 5.03383 5.03762 5.04237 5.05739 5.06184 5.06651 5.07486 5.11987 5.13222 5.17099 5.37724 5.38708 5.40770 5.42054 5.42938 5.43867 5.44644 5.46772 5.46932 5.47110 5.48115 5.51560 5.52135 5.55990 5.57415 5.65541 5.66191 5.66654 5.67130 5.67602 5.68189 5.70402 5.71394 5.72502 5.74697 5.75036 5.76319 5.77784 5.78155 5.79527 49.87965 49.88436 49.89611 49.91378 49.91710 49.92325 49.93040 49.93632 49.94250 49.94545 49.94693 49.95457 49.96109 49.97638 49.99529 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 -0.641068 0.406548 0.396691 -0.724976 0.348663 -0.789024 0.351676 0.374736 0.421624 -0.787087 0.361541 -0.822799 0.418669 -0.868343 0.392736 0.465966 -0.736168 0.398710 0.334060 -0.747677 0.381523 0.374306 -0.728497 0.409616 0.312114 -0.749849 0.318423 0.415585 -0.759770 0.385974 0.365896 -0.756735 0.361753 0.406528 -0.725251 0.386878 0.361537 -0.777638 0.396325 0.379859 -0.862202 0.446005 0.303456 0.435783 0.363900 0.00000 2.3937 0.5358 -0.4397 2.4921 -106.3369 -116.9258 -95.8056 -2.4923 -1.9240 3.4124 0.0192 -10.5697 10.5505 -2.4923 -1.9240 3.4124 41.9237 -36.4304 24.1823 49.2982 114.2220 -30.0312 -30.8477 -29.6501 18.4530 15.8367 -3345.6289 -2177.1475 -1173.4377 -87.5510 -156.4067 -131.5096 40.2392 -98.9648 63.6182 -1051.3860 -908.0046 -622.8440 -74.6664 193.9796 89.8944 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HORCAJUELO LAMSABHI 18-Jul-2024 0 Wavefunction 15-agua/ CONF52 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2271218 RMSD=1.720e-09 Dipole=-0.4828601,-0.8404274,0.1476928 Quadrupole=-5.2819619,1.6804867,3.6014752,-0.7325976,6.195369,-3.5764149 PG=C01 [X(H30O15)] 0 -0.0926498624 -2.1194111308 1.7566391275 0 -0.5025171052 2.5951982951 -1.9702051141 0 -1.1981499301 -0.0140881042 -0.8511016476 0 2.3147615052 0.2454165634 1.9836711961 0 2.8038813122 -0.3187581098 2.5948531378 0 0.3594556132 3.7170388083 1.3376504742 0 0.4200641311 4.558105408 1.8064442707 0 2.1627207824 -0.293691552 1.1780825033 0 1.2866827933 3.4510054662 1.1149481993 0 0.0769885665 2.1435771569 -2.6332279899 0 -0.1287862254 2.5295364488 -3.4929970546 0 -0.6591912525 -0.341575055 -1.6109175026 0 -0.4218477133 0.458459339 -2.121906514 0 -2.0695995928 0.6071530376 0.5151666664 0 -1.4614960874 0.7078966644 1.2814223832 0 -2.7485126443 -0.0589072386 0.7609132664 0 -2.110000943 -3.4000659298 0.4582700981 0 -1.3644185933 -2.99834533 0.9682184075 0 -2.2565009669 -4.2732947164 0.8428385683 0 -0.264740647 1.2281652231 2.5186810345 0 -0.12217648 2.1438951755 2.2049812745 0 0.6109757793 0.8064336873 2.4039232955 0 -3.9218581596 -1.3888177369 1.0414618365 0 -3.3690614207 -2.166922491 0.8090205907 0 -4.603043583 -1.3483013736 0.3589715556 0 1.7688806309 -3.6166173809 -1.4596694984 0 2.2660101261 -3.6616068153 -2.2855444268 0 0.8262177245 -3.5074065515 -1.7294470075 0 2.8219212437 2.7166675863 0.7667482057 0 2.7629064267 2.3466419715 -0.1423150183 0 2.7661377078 1.9165495818 1.3257509532 0 2.5778824512 1.3666735469 -1.6518936746 0 2.3813367859 0.5027471411 -1.2468941524 0 1.7259275324 1.6593803586 -2.0346607679 0 -1.4923343359 3.1243356264 -0.6409185214 0 -0.8494234995 3.4152705709 0.0398225362 0 -1.8472186214 2.2860668354 -0.2871130744 0 -0.8774242211 -3.0955409486 -2.040299406 0 -1.3471915075 -3.3183177502 -1.2105250769 0 -0.8263484135 -2.1188823834 -2.0149935354 0 1.6235599568 -1.0868270008 -0.3350751418 0 1.8465245652 -1.9646493816 -0.7155837464 0 -0.4817345136 -1.3110715701 2.1166300087 0 0.7930897667 -0.8154441246 -0.7990977271 0 0.5309678322 -1.801376402 1.0743424513 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:-.0926,-2.1194,1.7566;-.5025,2.5952,-1.9702;-1.1982,-.0141,-.8511;2.3148,.2454,1.9837;2.8039,-.3188,2.5949;.3595,3.717,1.3377;.4201,4.5581,1.8064;2.1627,-.2937,1.1781;1.2867,3.451,1.1149;.077,2.1436,-2.6332;-.1288,2.5295,-3.493;-.6592,-.3416,-1.6109;-.4218,.4585,-2.1219;-2.0696,.6072,.5152;-1.4615,.7079,1.2814;-2.7485,-.0589,.7609;-2.11,-3.4001,.4583;-1.3644,-2.9983,.9682;-2.2565,-4.2733,.8428;-.2647,1.2282,2.5187;-.1222,2.1439,2.205;.611,.8064,2.4039;-3.9219,-1.3888,1.0415;-3.3691,-2.1669,.809;-4.603,-1.3483,.359;1.7689,-3.6166,-1.4597;2.266,-3.6616,-2.2855;.8262,-3.5074,-1.7294;2.8219,2.7167,.7667;2.7629,2.3466,-.1423;2.7661,1.9165,1.3258;2.5779,1.3667,-1.6519;2.3813,.5027,-1.2469;1.7259,1.6594,-2.0347;-1.4923,3.1243,-.6409;-.8494,3.4153,.0398;-1.8472,2.2861,-.2871;-.8774,-3.0955,-2.0403;-1.3472,-3.3183,-1.2105;-.8263,-2.1189,-2.015;1.6236,-1.0868,-.3351;1.8465,-1.9646,-.7156;-.4817,-1.3111,2.1166;.7931,-.8154,-.7991;.531,-1.8014,1.0743; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF52/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/ CONF52 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 1454.8300454611 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) -0.0499245233 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.023695 0.000000 3.529140 2.923127 0.000000 3.382245 5.393670 4.521485 0.000000 3.512100 6.345327 5.289961 0.964922 0.000000 5.868910 3.597698 4.597617 4.036425 4.882974 0.000000 6.697356 4.355140 5.530472 4.713870 5.485250 0.964797 0.000000 2.958830 5.035960 3.935889 0.981187 1.555299 4.400362 5.193421 0.000000 5.774415 3.667671 4.695383 3.476698 4.324711 0.990010 1.566801 3.846321 0.000000 6.121501 0.989640 3.075300 5.470503 6.389982 4.280589 5.065406 4.981631 4.149886 0.000000 7.012325 1.569357 3.820102 6.417322 7.333160 4.998369 5.700913 5.919511 4.907730 0.964630 0.000000 3.849949 2.962815 0.987443 4.702130 5.448110 5.118988 6.070422 3.967871 5.059687 2.786227 3.473735 0.000000 4.668715 2.143636 1.562335 4.938642 5.766907 4.816359 5.740022 4.258598 4.727752 1.830276 2.501027 0.978518 0.000000 3.589392 3.547555 1.735527 4.637885 5.378961 4.030903 4.845188 4.377615 4.439805 4.108629 4.850535 2.722053 3.113093 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5.411619 4.351644 6.057477 5.437616 6.567456 1.813475 2.349555 2.109276 5.006340 4.444730 4.480674 3.536845 2.579992 3.858510 6.086980 6.064842 5.647647 3.233216 3.503885 2.975988 0.982381 0.000000 0.966640 5.653459 3.317054 3.203236 3.465351 5.157160 5.946150 2.984808 5.177648 5.899824 6.807552 3.855648 4.593476 2.960673 2.394522 2.923041 3.124949 2.223707 3.680639 2.580011 3.474749 2.400080 3.605063 3.283136 4.480618 4.813598 5.696864 4.618109 5.381357 5.386037 4.646687 5.543766 4.774978 5.561526 5.319607 5.175581 4.536731 4.541031 3.980956 4.223935 3.239353 3.724163 0.000000 3.002775 3.831784 2.147070 3.344355 3.976038 5.029626 5.983563 2.461170 4.702106 3.554243 4.392703 1.729949 2.201982 3.456308 3.425243 3.943213 4.085239 3.541653 4.894148 4.037697 4.315077 3.594857 5.093835 4.662193 5.544666 3.038930 3.532656 2.848387 4.363925 3.782900 3.983929 2.945231 2.112032 2.919171 4.557417 4.615256 4.105207 3.087076 3.318803 2.408305 0.989266 1.561209 3.220604 0.000000 0.977535 5.446763 3.145089 2.863243 3.110666 5.527355 6.402443 2.224071 5.306625 5.432756 6.328718 3.279957 4.028737 3.588404 3.210801 3.726852 3.148026 2.244212 3.732822 3.449259 4.155732 2.928286 4.472018 3.926098 5.203374 3.353915 4.214222 3.295292 5.075018 4.864963 4.345361 4.653898 3.757791 4.803193 5.594507 5.494462 4.921029 3.655055 3.324036 3.389265 1.921145 2.227371 1.533730 2.133201 0.000000 H30O15 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8178,.0804,-2.069;-2.0079,.5059,2.5644;.5489,.7133,1.1628;-1.2899,-1.1798,-2.5086;-1.0141,-1.5504,-3.3557;-3.6879,1.3693,-.4976;-4.5311,1.7604,-.7563;-.6577,-1.5243,-1.842;-3.7707,.3946,-.65;-1.7458,-.3926,2.8858;-1.9401,-.4192,3.8303;.7214,-.1477,1.6145;-.0553,-.2961,2.1909;.1722,2.1867,.3267;-.2243,1.9815,-.5495;1.0177,2.6603,.166;3.8841,.936,-.5217;3.1835,.6086,-1.1376;4.7063,.9342,-1.0276;-1.275,1.5762,-1.9515;-2.1417,1.6218,-1.4998;-1.2054,.6382,-2.2222;2.6577,3.3674,-.02;3.1887,2.553,-.1604;2.9435,3.7126,.8348;2.8082,-3.2341,-.0479;2.7427,-3.9947,.5423;3.0892,-2.4828,.5266;-3.639,-1.3041,-.9882;-3.1875,-1.7155,-.2177;-2.9354,-1.2953,-1.6669;-2.0682,-2.4383,1.0063;-1.2378,-2.3859,.4997;-1.9795,-1.751,1.6975;-2.2516,2.0391,1.7791;-2.8281,1.8311,1.0138;-1.3801,2.2178,1.3761;3.3821,-.9903,1.4513;3.6837,-.3364,.7876;2.4608,-.7169,1.6343;.4233,-1.8817,-.4589;1.1849,-2.4972,-.3804;1.1849,.8107,-2.0913;.5315,-1.2507,.2954;1.3562,-.621,-1.5685; 0.3364014 0.2301006 0.2036478 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= 6.95D-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= 913 908 910 911 913 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.23883560447 -1147.26703495853 -0.028199354061 -1147.26714707848 -0.000112119947 -1147.26716683910 -0.000019760625 -1147.26717748600 -0.000010646892 -1147.26717757011 -0.000000084109 -1147.26717759903 -0.000000028928 -1147.26717759940 -0.000000000369 -1147.26717759949 -0.000000000085 -1147.26717760 9 1.143202590884e+03 -5.620725642237e+03 1.875461592466e+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. PT4243.900S Thu Jul 18 19:50:32 2024 -19.13031 -19.12951 -19.12907 -19.12759 -19.12703 -19.12405 -19.12176 -19.12067 -19.11717 -19.11601 -19.11601 -19.11535 -19.11407 -19.11326 -19.11303 -1.02983 -1.02433 -1.02118 -1.01924 -1.01455 -1.01379 -1.01149 -1.00765 -1.00519 -1.00140 -0.99890 -0.99836 -0.99338 -0.98904 -0.98647 -0.54464 -0.54160 -0.54052 -0.53724 -0.53557 -0.53434 -0.53119 -0.52819 -0.52811 -0.52670 -0.52329 -0.52253 -0.51945 -0.51800 -0.51546 -0.44660 -0.44354 -0.43306 -0.42288 -0.41739 -0.41171 -0.40416 -0.40379 -0.40226 -0.39247 -0.38594 -0.38201 -0.38106 -0.37498 -0.36130 -0.33434 -0.32949 -0.32832 -0.32743 -0.32689 -0.32489 -0.32387 -0.32147 -0.32096 -0.31953 -0.31843 -0.31651 -0.31557 -0.31434 -0.31355 -0.00309 0.02425 0.03460 0.03608 0.05477 0.06252 0.06500 0.07559 0.08367 0.09142 0.09743 0.09954 0.10963 0.11213 0.11490 0.12028 0.12481 0.13031 0.13371 0.13999 0.14284 0.14935 0.15082 0.15617 0.15829 0.16707 0.17027 0.17170 0.17839 0.18061 0.18490 0.18740 0.19073 0.19406 0.19845 0.20272 0.20337 0.20548 0.21377 0.21732 0.21987 0.22568 0.22816 0.23018 0.23197 0.23853 0.24514 0.24830 0.24975 0.25585 0.25856 0.26121 0.26282 0.26546 0.26977 0.27149 0.27561 0.27683 0.28153 0.28197 0.28315 0.28654 0.28853 0.29238 0.29547 0.29952 0.30284 0.30508 0.30729 0.31393 0.32039 0.33274 0.34057 0.35290 0.35521 0.38200 0.38917 0.39640 0.40851 0.41705 0.42078 0.43276 0.43559 0.45045 0.45654 0.46954 0.47857 0.48302 0.49021 0.49450 0.49960 0.50535 0.51459 0.51629 0.52100 0.52470 0.52761 0.53195 0.53636 0.53948 0.54714 0.55236 0.55421 0.56310 0.56502 0.57277 0.57373 0.57900 0.58261 0.60133 0.60369 0.60686 0.61613 0.61818 0.62073 0.62595 0.63285 0.63960 0.64867 0.65024 0.65497 0.65821 0.66852 0.67733 0.68406 0.69056 0.69810 0.70547 0.70602 0.71607 0.72657 0.72714 0.73573 0.73988 0.74875 0.75535 0.76000 0.76320 0.77084 0.77585 0.78278 0.79424 0.79994 0.80168 0.80670 0.81024 0.81613 0.81885 0.82831 0.83404 0.84038 0.84591 0.84829 0.85695 0.85943 0.86695 0.87063 0.87330 0.87898 0.88321 0.88837 0.89414 0.90737 0.90769 0.91342 0.91666 0.91752 0.92039 0.92843 0.93853 0.93909 0.94267 0.94952 0.95079 0.96221 0.96497 0.96620 0.96840 0.97236 0.97387 0.98424 0.98502 0.99308 1.00002 1.00725 1.01153 1.02061 1.02371 1.02873 1.03126 1.03343 1.03558 1.04093 1.04490 1.05021 1.05386 1.05911 1.06499 1.06788 1.07164 1.07704 1.07931 1.08345 1.09364 1.09581 1.09921 1.10148 1.10449 1.10905 1.11349 1.12201 1.12271 1.13139 1.13550 1.14140 1.14358 1.14882 1.15277 1.16198 1.16356 1.17282 1.17636 1.18397 1.18892 1.19513 1.20025 1.20343 1.21428 1.21890 1.22930 1.23214 1.23584 1.24716 1.25412 1.25983 1.26296 1.27156 1.27525 1.28419 1.29284 1.29675 1.30119 1.31143 1.31930 1.32289 1.33339 1.33846 1.34617 1.34880 1.35663 1.36459 1.36986 1.37825 1.38345 1.38601 1.38819 1.40695 1.40879 1.41582 1.41993 1.43347 1.43579 1.44746 1.45602 1.46037 1.47479 1.48442 1.48891 1.49570 1.50425 1.50904 1.51486 1.51823 1.52134 1.53409 1.53786 1.54692 1.54777 1.55923 1.55990 1.57380 1.58008 1.58187 1.59299 1.59767 1.61309 1.61786 1.63146 1.63477 1.64479 1.65572 1.66124 1.67643 1.67796 1.70504 1.71386 1.71632 1.72511 1.73842 1.74519 1.75414 1.77116 1.78717 1.79536 1.80348 1.82979 1.83761 1.84478 1.86883 1.88352 1.88647 1.92202 1.93445 1.96998 1.98586 2.01035 2.02607 2.05072 2.07932 2.08983 2.09295 2.11051 2.12032 2.13547 2.15469 2.16856 2.18771 2.19135 2.21122 2.21490 2.23405 2.23745 2.24429 2.26201 2.28341 2.29079 2.30165 2.31208 2.31986 2.33607 2.34234 2.36005 2.39484 2.40761 2.42801 2.70012 2.71709 2.72824 2.73093 2.73983 2.74759 2.75190 2.76216 2.77033 2.78393 2.78813 2.79748 2.81251 2.82584 2.83791 2.85161 2.85303 2.86713 2.88155 2.89021 2.90133 2.91109 2.93757 2.97461 2.99416 3.01083 3.01624 3.04968 3.05925 3.08867 3.11364 3.13991 3.14486 3.15903 3.17281 3.17371 3.18285 3.18687 3.19906 3.21383 3.22369 3.23107 3.24949 3.25134 3.25993 3.26635 3.27047 3.27835 3.28379 3.29969 3.30846 3.32102 3.32759 3.33008 3.33474 3.34477 3.36087 3.36579 3.37513 3.37546 3.38249 3.38979 3.39161 3.40206 3.41318 3.41872 3.42098 3.42971 3.43575 3.44378 3.44905 3.45662 3.46432 3.47170 3.47657 3.47921 3.48264 3.49241 3.50294 3.50616 3.50869 3.51701 3.51765 3.52570 3.53146 3.53817 3.54437 3.55134 3.55492 3.55889 3.56243 3.57385 3.58071 3.59354 3.59644 3.60726 3.60951 3.61487 3.63170 3.63687 3.64383 3.66297 3.67928 3.71053 3.78174 3.80547 3.81266 3.81856 3.82403 3.82671 3.83279 3.90425 3.92500 3.95815 3.96675 3.98651 3.99812 4.00806 4.02129 4.03351 4.04274 4.04539 4.05095 4.06488 4.07562 4.08035 4.10190 4.10444 4.11725 4.12658 4.13478 4.14563 4.15777 4.16766 4.17941 4.18178 4.19036 4.19386 4.19697 4.20542 4.21152 4.23999 4.24743 4.26268 4.26722 4.27662 4.28527 4.30061 4.31967 4.32439 4.34158 4.34659 4.35074 4.35915 4.36434 4.37186 4.38937 4.39180 4.39860 4.40277 4.40794 4.42308 4.44060 4.46524 4.48400 4.63922 4.64397 4.64851 4.65163 4.65227 4.66845 4.70034 4.73577 4.74482 4.75098 4.76116 4.76783 4.79734 4.81190 4.81243 4.84879 4.86561 4.86661 4.87272 4.87672 4.88523 4.89737 4.90330 4.90441 4.91678 4.92143 4.93686 4.94168 4.96467 5.00932 5.02261 5.03294 5.03841 5.03995 5.05135 5.05461 5.06240 5.07865 5.11245 5.14606 5.16574 5.17195 5.17528 5.17850 5.18719 5.19063 5.19393 5.20294 5.20732 5.20909 5.22343 5.22986 5.24213 5.25812 5.26628 5.26751 5.27499 5.27634 5.28127 5.28961 5.29355 5.30101 5.30525 5.31554 5.32153 5.32309 5.33189 5.34015 5.34274 5.34755 5.35907 5.36441 5.37055 5.37646 5.37778 5.38116 5.38738 5.39400 5.40082 5.40596 5.41146 5.41609 5.42578 5.42834 5.43388 5.44191 5.44472 5.45286 5.45746 5.46290 5.46746 5.47693 5.48397 5.48763 5.49931 5.50017 5.50791 5.51579 5.53396 5.54597 5.55314 5.56374 5.56724 5.57457 5.58022 5.58370 5.58746 5.58848 5.59215 5.59511 5.59565 5.59988 5.60528 5.60733 5.60981 5.61649 5.62074 5.63116 5.63187 5.63936 5.64762 5.66338 5.67129 5.69139 5.71259 5.71305 5.72011 5.72369 5.73683 5.74384 5.75661 5.76343 5.77379 5.78105 5.79051 5.80807 5.82605 5.84249 5.87205 5.87879 5.89245 5.90709 5.92104 5.93085 5.93614 5.94640 5.95864 5.97562 5.98493 6.03374 6.93974 6.95752 6.95993 6.96123 6.96539 6.98531 6.98976 6.98984 7.00127 7.00951 7.01478 7.01500 7.01766 7.02473 7.02741 7.03679 7.04844 7.04928 7.05297 7.06389 7.08080 7.09190 7.09354 7.10633 7.12024 7.12996 7.13947 7.15449 7.16938 7.20957 14.36072 14.37033 14.37484 14.37710 14.37865 14.38222 14.38540 14.38757 14.38986 14.39124 14.39395 14.39512 14.39785 14.40203 14.40284 14.40559 14.41038 14.41418 14.41523 14.41637 14.42032 14.42647 14.43877 14.44445 14.44537 14.44991 14.45190 14.45377 14.45737 14.46246 14.46602 14.47110 14.47979 14.48426 14.48876 14.49549 14.49672 14.49893 14.50310 14.52017 14.52385 14.54264 14.55969 14.59808 14.66143 14.67273 14.67438 14.67519 14.68179 14.68387 14.68479 14.68752 14.69066 14.69512 14.69955 14.70393 14.70663 14.71988 14.73952 14.78689 15.05378 15.05974 15.06410 15.06601 15.06668 15.07547 15.07795 15.08514 15.08758 15.08873 15.09005 15.09244 15.09809 15.10065 15.10384 50.00657 50.01019 50.02341 50.03244 50.03375 50.04228 50.04668 50.05910 50.06700 50.07385 50.09162 50.09435 50.10670 50.13057 50.16745 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 -0.728545 0.476433 0.478923 -0.715774 0.308398 -0.790139 0.309155 0.433397 0.483277 -0.793626 0.310954 -0.902577 0.420769 -0.899609 0.452156 0.472431 -0.786112 0.487414 0.294233 -0.848194 0.419484 0.419534 -0.780111 0.481699 0.289778 -0.806842 0.290660 0.495601 -0.839477 0.427551 0.377521 -0.820879 0.392338 0.433078 -0.821044 0.435265 0.374394 -0.855816 0.429535 0.404742 -0.992019 0.459782 0.303407 0.577422 0.441436 -0.00000 2.3074 0.5264 -0.5119 2.4214 -104.7472 -115.1401 -94.6824 -2.3909 -2.2259 3.3670 0.1094 -10.2835 10.1741 -2.3909 -2.2259 3.3670 39.8151 -35.1491 23.6194 47.4918 110.4589 -29.6216 -30.1589 -29.1204 17.3708 15.5710 -3310.6927 -2151.4777 -1163.5752 -85.5508 -151.9798 -126.7412 39.1284 -99.4083 62.3577 -1039.1691 -897.7726 -615.7134 -72.3682 185.1243 86.7095 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HORCAJUELO LAMSABHI 18-Jul-2024 0 Single Point 15-agua/ CONF52 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2671776 RMSD=3.234e-09 Dipole=-0.4577719,-0.8167758,0.1757106 Quadrupole=-5.1637798,1.7896015,3.3741782,-0.732608,5.93302,-3.6932692 PG=C01 [X(H30O15)] 0 -0.0926498624 -2.1194111308 1.7566391275 0 -0.5025171052 2.5951982951 -1.9702051141 0 -1.1981499301 -0.0140881042 -0.8511016476 0 2.3147615052 0.2454165634 1.9836711961 0 2.8038813122 -0.3187581098 2.5948531378 0 0.3594556132 3.7170388083 1.3376504742 0 0.4200641311 4.558105408 1.8064442707 0 2.1627207824 -0.293691552 1.1780825033 0 1.2866827933 3.4510054662 1.1149481993 0 0.0769885665 2.1435771569 -2.6332279899 0 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