Gaussian 16 GINC-CABRERA LAMSABHI Optimization 15-agua/ CONF272 water EM64L-G16RevC.01 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 45 75 75 510 (5D, 7F) 6-311+G(d,p) 129 129 C1[X(H30O15)] C1[X(H30O15)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 239.99100000000004 0 1 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3329,.8593,-2.2314;-1.745,.3152,2.5145;-1.1308,2.2675,-1.5947;1.5543,-2.1737,3.5673;2.2408,-2.6722,3.1128;-.4862,-2.823,-.2989;-1.292,-2.3314,-.5646;1.5944,-1.2775,3.1659;-.5835,-2.9637,.6627;-1.1751,1.1171,2.3997;-1.5359,1.7934,2.9815;-1.0809,2.8164,-2.4081;-.3294,3.3988,-2.2562;-1.1283,1.0543,-.3482;-.3058,.5205,-.4142;-1.2181,1.236,.6098;-1.6696,-1.3044,-3.7409;-1.0774,-2.0572,-3.6482;-1.0706,-.5316,-3.8054;1.0874,-.6224,-.2895;1.26,-.4074,.6526;.5789,-1.4688,-.2986;-2.6091,-1.2256,-1.1399;-2.3503,-1.2459,-2.0864;-2.2054,-.4028,-.808;1.8951,2.9958,-.6021;2.0782,2.26,-1.2331;.9751,2.8609,-.3521;-.7268,-3.0298,2.4643;-.9558,-3.8837,2.8453;.1174,-2.7509,2.9017;1.4294,.2065,2.3033;2.0576,.955,2.1594;.5431,.6024,2.4285;-2.6475,-1.1083,2.5114;-1.975,-1.8241,2.5421;-2.9843,-1.1418,1.61;.0378,.8632,-3.8765;.1604,1.1643,-4.7828;-.4049,1.6125,-3.4076;3.1134,2.2249,1.7089;3.9225,1.7793,1.438;1.9984,.2314,-1.5611;2.7054,2.5293,.8658;1.6075,.8952,-2.8825; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6372154/Gau-282863.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6372154/" chk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF272/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/ CONF272 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 6 6 6 7 8 9 10 10 10 12 12 14 14 14 15 17 17 17 19 20 20 20 21 23 23 26 26 26 29 29 29 32 32 33 35 35 38 38 38 41 41 27 43 45 10 35 12 14 5 8 31 7 9 22 23 32 29 11 16 34 13 40 15 16 25 20 18 19 24 38 21 22 43 32 24 25 27 28 44 30 31 36 33 34 41 36 37 39 40 45 42 44 1.7388 0.9775 0.9753 0.9905 1.6854 0.9825 1.7394 0.9625 0.9828 1.6854 0.9806 0.9768 1.7229 1.8134 1.7244 1.8085 0.9623 1.7944 1.7939 0.9628 1.7045 0.9828 0.9792 1.8694 1.8063 0.9623 0.9799 1.79 1.783 0.9816 0.9874 1.7821 1.7692 0.9814 0.9748 0.9864 0.9628 1.7404 0.9627 0.9908 1.7372 0.9878 0.9787 1.7118 0.9827 0.9629 0.9628 0.9886 1.8583 0.9625 0.9849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 43 5 5 8 7 7 9 2 2 2 11 11 16 3 3 13 3 3 3 15 15 16 10 18 18 19 15 15 15 21 21 22 7 7 24 27 27 28 9 9 9 30 30 31 8 8 8 21 21 33 2 2 36 19 19 19 39 39 40 33 33 42 1 1 1 4 4 4 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 14 14 14 16 17 17 17 20 20 20 20 20 20 23 23 23 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 38 38 38 38 38 38 41 41 41 43 45 45 8 31 31 9 22 22 11 16 34 16 34 34 13 40 40 15 16 25 16 25 25 14 19 24 24 21 22 43 22 43 43 24 25 25 28 44 44 30 31 36 31 36 36 21 33 34 33 34 34 36 37 37 39 40 45 40 45 45 42 44 44 94.2183 104.1634 103.1209 104.4984 104.1384 100.71 104.899 96.5469 100.0556 106.451 98.9481 108.4789 123.1993 123.4363 93.3224 104.2968 96.3782 102.1383 109.3888 124.86 111.5055 104.0746 92.4233 109.4128 164.0341 104.3117 99.8182 105.5134 93.6307 98.3095 92.4004 106.6837 119.3405 131.8642 95.8425 96.0803 103.6912 103.8252 104.6583 100.8483 116.4563 111.2191 94.3678 106.1264 115.2711 113.3943 100.2106 131.6195 111.7642 100.8322 99.9631 106.7376 104.403 102.616 104.0746 111.1793 107.189 121.1487 105.4546 112.9935 96.4058 104.4252 101.4751 104.5024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 10 12 6 4 6 14 17 20 6 17 14 1 4 32 10 29 12 1 26 1 10 12 6 4 6 14 17 20 6 17 14 1 4 32 10 29 12 1 26 1 2 3 7 8 9 15 19 21 22 24 25 27 31 33 34 36 40 43 44 45 2 3 7 8 9 15 19 21 22 24 25 27 31 33 34 36 40 43 44 45 35 14 23 32 29 20 38 32 20 23 23 26 29 41 32 35 38 20 41 38 35 14 23 32 29 20 38 32 20 23 23 26 29 41 32 35 38 20 41 38 4 1 1 6 10 7 2 9 2 1 4 2 1 1 6 1 4 3 2 2 4 1 1 6 10 7 2 9 2 1 4 2 1 1 6 1 4 3 2 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 178.7251 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.2134 171.312 170.9481 173.9711 174.0559 178.6517 183.4348 174.4612 173.9562 176.9356 174.6939 176.0056 173.15 169.1275 174.9769 172.4378 166.7531 176.2857 170.1948 187.3128 188.2282 180.5359 176.0061 181.949 188.5167 179.0698 188.5083 184.6151 183.9226 191.4383 178.324 181.8469 179.2894 177.8528 178.7747 181.2536 183.037 179.0778 182.2398 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 27 27 27 45 45 45 43 43 45 45 27 27 27 43 43 43 5 5 5 8 8 8 5 5 5 31 31 31 7 7 7 9 9 9 9 9 22 22 7 7 7 22 22 22 2 2 2 11 11 11 16 16 16 11 11 16 16 34 34 13 13 13 40 40 40 2 11 34 3 3 3 13 13 13 3 3 3 16 16 16 25 25 25 3 15 25 3 3 15 15 16 16 18 18 19 19 18 18 18 24 24 24 15 15 15 22 22 22 43 43 43 27 27 28 28 9 9 30 30 31 31 8 8 21 21 34 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 10 10 10 12 12 12 12 12 12 14 14 14 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 20 20 20 20 20 20 20 20 20 26 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 20 20 20 20 20 20 26 26 26 26 38 38 38 38 38 38 29 29 29 29 29 29 32 32 32 32 32 32 20 20 20 20 20 20 23 23 23 23 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 35 35 35 35 35 35 14 14 14 14 14 14 16 16 16 38 38 38 38 38 38 20 20 20 20 20 20 20 20 20 16 16 16 23 23 23 23 23 23 23 23 23 23 38 38 38 38 38 38 32 32 32 32 32 32 32 32 32 41 41 41 41 35 35 35 35 35 35 41 41 41 41 41 41 15 21 22 15 21 22 28 44 28 44 19 39 40 19 39 40 9 30 36 9 30 36 21 33 34 21 33 34 15 21 43 15 21 43 24 25 24 25 30 31 36 30 31 36 8 21 33 8 21 33 8 21 33 36 37 36 37 36 37 15 16 25 15 16 25 14 14 14 19 39 45 19 39 45 21 22 43 21 22 43 21 22 43 10 10 10 7 24 7 24 7 24 7 25 7 25 39 40 45 39 40 45 8 33 34 8 33 34 8 33 34 33 42 33 42 2 37 2 37 2 37 42 44 42 44 42 44 54.1661 -38.7036 153.4498 -49.8335 -142.7032 49.4502 -52.0105 52.0279 52.1546 156.193 -118.8406 104.0123 -6.0554 -22.9327 -160.0798 89.8525 -49.7881 78.4789 -152.9621 57.8343 -173.8987 -45.3397 51.9405 -61.9604 155.5221 -54.0872 -167.988 49.4944 11.7671 106.6834 -85.0978 -94.1402 0.7761 168.9949 -177.6062 78.3246 81.4519 -22.6172 106.5861 -130.9108 -14.5721 -155.0604 -32.5572 83.7814 -26.9545 75.27 178.1518 99.4446 -158.331 -55.4492 -126.4413 -24.2168 78.665 -137.2194 115.4227 94.5216 -12.8364 -0.4146 -107.7726 -64.3965 59.9979 -163.116 38.1682 162.5625 -60.5513 -60.5634 -177.0277 48.7383 56.9498 177.6068 -66.7486 162.4087 -76.9342 38.7103 125.5641 -127.4654 5.8424 -10.9236 96.0469 -130.6453 -120.5572 -13.5867 119.7212 -159.6157 -33.3352 64.3985 133.8133 37.7089 23.3978 -72.7065 -81.3696 -177.4739 14.1651 110.7904 -92.9248 3.7006 100.7819 -144.1928 -35.644 -154.9657 -39.9403 68.6084 132.6225 -90.3514 18.1614 34.4131 171.4392 -80.048 -135.5627 1.4634 109.9762 -71.1145 36.7161 35.9695 143.8001 -85.1833 20.8409 153.207 -100.7687 29.3335 135.3577 43.6127 151.1872 -67.4283 40.1462 -169.9572 -62.3827 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1439.4304586184 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= 1.10D-04 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Berny optimization. local minimum Step number 47 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00027 0.00084 0.00175 0.00220 0.00258 0.00275 0.00301 0.00323 0.00350 0.00379 0.00411 0.00440 0.00467 0.00519 0.00571 0.00596 0.00643 0.00761 0.00799 0.00958 0.01042 0.01099 0.01167 0.01230 0.01362 0.01393 0.01633 0.01754 0.01881 0.01891 0.02187 0.02516 0.02731 0.02806 0.02965 0.03103 0.03360 0.03410 0.03494 0.03596 0.03839 0.03879 0.03994 0.04192 0.04230 0.04365 0.04414 0.04534 0.04676 0.04745 0.04873 0.04961 0.05111 0.05153 0.05336 0.05373 0.05580 0.05650 0.05661 0.05713 0.05915 0.05966 0.06059 0.06109 0.06190 0.06241 0.06340 0.06400 0.06530 0.06621 0.06719 0.06745 0.06804 0.06839 0.06891 0.07022 0.07043 0.07061 0.07111 0.07238 0.07395 0.07610 0.07692 0.07756 0.07913 0.07956 0.08135 0.08169 0.08441 0.08507 0.09352 0.09456 0.09659 0.10415 0.10877 0.11099 0.11264 0.11680 0.12449 0.39468 0.40385 0.43492 0.44529 0.45568 0.47157 0.47391 0.47935 0.48147 0.48280 0.48632 0.48743 0.49118 0.49570 0.49841 0.49988 0.50144 0.50653 0.51162 0.51711 0.52631 0.54851 0.54889 0.54899 0.54941 0.54971 0.54991 0.55011 0.55571 0.60603 -9.02728358e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 3.46250 1.84901 1.84926 1.86986 3.28730 1.85263 3.36690 1.82405 1.85594 3.29779 1.84561 1.85054 3.36550 3.62591 3.33531 3.43633 1.82316 3.37711 3.43104 1.82454 3.31237 1.85496 1.85612 3.55263 3.51142 1.82453 1.85756 3.40507 3.39010 1.85343 1.85987 3.43184 3.46523 1.85792 1.84784 1.85735 1.84089 3.36130 1.82341 1.86663 3.43378 1.86025 1.85006 3.35563 1.85055 1.84002 1.82459 1.86628 3.49556 1.82394 1.86381 1.61996 1.80788 1.81962 1.83524 1.88819 1.82917 1.82497 1.67253 1.75504 1.86341 1.74948 1.97395 2.15868 2.19587 1.46181 1.82732 1.70166 1.87650 2.10460 2.34603 1.48455 1.83217 1.59105 1.67557 2.91998 1.83121 1.80865 1.78897 1.54111 1.70722 1.39659 1.86140 2.24736 2.16842 1.48652 1.72270 1.82659 1.78355 1.80743 1.73456 2.10455 1.84769 1.40920 1.85845 2.12452 2.07912 1.45749 2.40862 2.00135 1.66993 1.75996 1.86305 1.80768 1.78064 1.83023 1.96804 1.79194 2.06438 1.84837 2.00653 1.73729 1.89594 1.81963 1.83436 3.09067 3.00754 3.00279 3.05264 2.98748 3.10530 3.05760 3.23778 3.07164 3.00820 2.95902 2.91467 3.05391 3.04567 2.98018 3.04479 2.97158 3.02657 3.05460 3.02447 3.28762 3.21843 3.16498 3.02170 3.19088 3.29485 3.19683 3.34431 3.23836 3.23023 3.16769 3.14917 3.17073 3.13063 3.12655 3.13985 3.10497 3.19192 3.16243 3.12794 0.79855 -0.56226 2.38536 -1.01078 -2.37159 0.57603 -0.86540 0.88966 0.95554 2.71059 -2.02046 1.84139 -0.12292 -0.36084 -2.78217 1.53671 -0.86926 1.39577 -2.37383 1.06783 -2.95032 -0.43674 0.84087 -0.74037 2.56847 -1.13321 -2.71445 0.59439 0.07794 1.63650 -1.32445 -1.76518 -0.20661 3.11562 -2.80277 1.66156 1.71255 -0.10630 2.03621 -2.12695 -0.07552 -2.55093 -0.43091 1.62053 -0.43182 1.05342 2.76310 1.91645 -2.88149 -1.17181 -2.14242 -0.65717 1.05251 -2.26869 2.13527 1.75187 -0.12735 0.26378 -1.61545 -1.66040 1.45879 3.07947 0.23919 -2.92481 -1.30413 -0.81176 -2.87483 1.15022 1.24655 -2.95053 -0.85047 3.11545 -1.08164 1.01843 2.74643 -1.68178 0.47842 -0.38254 1.47244 -2.65055 -2.06203 -0.20705 1.95314 2.55459 -0.61801 1.00202 2.37584 0.88134 0.26975 -1.22475 -1.56088 -3.05538 0.15386 1.84727 -1.72873 -0.03531 1.76133 -2.54969 -0.68114 -2.64774 -0.67557 1.19298 2.49839 -1.37696 0.49849 0.84012 -3.03523 -1.15978 -2.53788 -0.13003 1.74542 -1.35807 0.63338 0.46897 2.46041 -1.70487 0.13253 2.48956 -1.95623 0.08112 1.91852 0.25788 2.19167 -1.18590 0.74789 -2.96626 -1.03248 -0.00001 0.00000 0.00001 0.00002 -0.00000 -0.00000 0.00001 0.00000 -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 -0.00000 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0.00002 -0.00015 -0.00015 -0.00004 -0.00000 -0.00028 0.00004 0.00011 -0.00007 0.00002 0.00001 0.00013 0.00010 -0.00027 -0.00003 0.00002 0.00008 -0.00007 0.00008 0.00003 0.00009 -0.00003 -0.00005 0.00007 -0.00005 0.00027 -0.00014 -0.00018 0.00024 -0.00009 0.00004 -0.00006 -0.00021 0.00026 0.00019 0.00019 0.00003 -0.00020 -0.00011 0.00016 0.00017 -0.00008 0.00007 -0.00004 0.00000 0.00000 0.00010 0.00031 0.00017 -0.00004 -0.00019 0.00004 -0.00003 0.00006 0.00007 -0.00013 -0.00007 -0.00009 -0.00009 -0.00029 0.00013 -0.00010 0.00007 0.00006 -0.00018 -0.00001 -0.00024 -0.00029 -0.00021 -0.00025 -0.00015 -0.00010 -0.00007 -0.00013 -0.00008 -0.00004 0.00003 0.00017 0.00013 -0.00002 0.00012 0.00008 -0.00025 0.00034 -0.00025 -0.00025 0.00033 -0.00025 -0.00008 0.00006 -0.00021 -0.00006 0.00008 -0.00019 0.00024 0.00022 0.00030 0.00029 -0.00013 -0.00001 -0.00017 -0.00013 -0.00001 -0.00017 0.00019 0.00009 -0.00013 -0.00008 -0.00018 -0.00040 0.00003 -0.00007 -0.00029 0.00017 0.00019 -0.00007 -0.00005 0.00002 0.00003 -0.00029 0.00009 -0.00003 -0.00022 0.00016 0.00004 0.00000 -0.00023 -0.00010 -0.00011 0.00005 0.00013 -0.00010 0.00006 0.00014 -0.00002 -0.00003 -0.00000 -0.00019 -0.00019 -0.00017 -0.00014 -0.00014 -0.00011 -0.00008 0.00029 0.00006 -0.00007 0.00008 -0.00013 0.00003 -0.00007 0.00009 -0.00002 -0.00009 -0.00006 -0.00013 0.00024 0.00030 0.00032 0.00008 0.00014 0.00017 -0.00001 -0.00005 0.00001 0.00009 0.00005 0.00012 0.00010 0.00006 0.00013 0.00007 0.00000 0.00009 0.00002 -0.00002 0.00003 -0.00016 -0.00011 0.00003 0.00008 -0.00035 -0.00027 -0.00000 0.00008 -0.00002 0.00005 -0.00003 0.00001 0.00001 0.00002 -0.00005 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00002 -0.00005 -0.00009 0.00003 -0.00018 0.00000 -0.00013 0.00002 0.00000 -0.00009 -0.00001 0.00002 -0.00002 0.00006 -0.00000 0.00002 0.00014 -0.00021 0.00000 0.00001 -0.00006 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00016 0.00000 0.00000 0.00004 -0.00001 0.00001 0.00010 0.00000 0.00000 0.00001 0.00003 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0.00016 -0.00009 -0.00022 0.00015 -0.00009 0.00001 0.00001 -0.00015 0.00025 0.00019 0.00030 0.00027 -0.00013 -0.00015 0.00013 0.00014 0.00033 0.00005 -0.00010 0.00002 -0.00010 0.00001 0.00040 0.00025 -0.00020 -0.00019 -0.00002 0.00000 0.00017 0.00003 -0.00023 0.00007 -0.00005 -0.00009 -0.00024 0.00012 -0.00020 0.00023 0.00006 -0.00026 0.00017 -0.00020 -0.00017 -0.00017 -0.00015 -0.00025 -0.00029 -0.00018 -0.00027 -0.00031 -0.00020 -0.00015 0.00015 -0.00004 -0.00019 0.00011 -0.00008 -0.00017 0.00029 -0.00011 -0.00016 0.00031 -0.00009 0.00004 0.00024 -0.00015 0.00005 0.00026 -0.00013 0.00018 0.00020 0.00020 0.00022 -0.00016 0.00003 -0.00022 -0.00018 0.00001 -0.00025 0.00014 0.00014 -0.00008 -0.00039 -0.00039 -0.00062 -0.00003 -0.00003 -0.00025 0.00036 0.00041 -0.00003 0.00002 -0.00004 0.00001 0.00002 -0.00001 0.00017 0.00008 0.00005 0.00024 -0.00006 -0.00035 -0.00027 -0.00014 0.00017 0.00021 -0.00004 0.00026 0.00030 -0.00039 -0.00042 -0.00037 -0.00015 -0.00018 -0.00013 -0.00019 -0.00021 -0.00016 0.00048 0.00031 0.00013 -0.00002 0.00029 -0.00013 0.00019 -0.00004 0.00028 -0.00023 -0.00028 -0.00028 -0.00032 0.00051 0.00060 0.00054 0.00032 0.00041 0.00035 -0.00003 -0.00008 -0.00002 -0.00007 -0.00012 -0.00006 0.00008 0.00003 0.00009 0.00003 -0.00005 0.00006 -0.00002 0.00003 0.00001 -0.00024 -0.00026 0.00009 0.00007 -0.00015 -0.00010 0.00009 0.00014 0.00004 0.00010 3.46231 1.84900 1.84928 1.86990 3.28709 1.85262 3.36703 1.82405 1.85593 3.29798 1.84560 1.85055 3.36531 3.62619 3.33552 3.43646 1.82316 3.37716 3.43096 1.82454 3.31245 1.85493 1.85614 3.55241 3.51174 1.82453 1.85758 3.40509 3.38990 1.85344 1.85990 3.43193 3.46523 1.85791 1.84785 1.85736 1.84087 3.36154 1.82341 1.86661 3.43389 1.86025 1.85007 3.35547 1.85055 1.84004 1.82460 1.86631 3.49542 1.82394 1.86378 1.61990 1.80796 1.81965 1.83523 1.88814 1.82921 1.82496 1.67251 1.75503 1.86341 1.74960 1.97375 2.15899 2.19570 1.46181 1.82735 1.70172 1.87656 2.10471 2.34600 1.48477 1.83209 1.59087 1.67562 2.91992 1.83127 1.80843 1.78912 1.54130 1.70725 1.39675 1.86136 2.24740 2.16847 1.48619 1.72268 1.82660 1.78357 1.80760 1.73456 2.10479 1.84773 1.40918 1.85845 2.12455 2.07889 1.45741 2.40857 2.00134 1.66965 1.76003 1.86315 1.80753 1.78060 1.83023 1.96829 1.79210 2.06398 1.84829 2.00662 1.73730 1.89589 1.81964 1.83439 3.09085 3.00749 3.00282 3.05274 2.98750 3.10547 3.05751 3.23756 3.07179 3.00811 2.95903 2.91468 3.05376 3.04593 2.98037 3.04509 2.97186 3.02644 3.05446 3.02460 3.28776 3.21876 3.16503 3.02160 3.19090 3.29475 3.19684 3.34471 3.23860 3.23003 3.16749 3.14915 3.17073 3.13080 3.12659 3.13962 3.10505 3.19187 3.16235 3.12770 0.79867 -0.56246 2.38559 -1.01072 -2.37185 0.57620 -0.86559 0.88948 0.95538 2.71045 -2.02071 1.84110 -0.12310 -0.36111 -2.78249 1.53650 -0.86941 1.39593 -2.37387 1.06765 -2.95020 -0.43682 0.84070 -0.74009 2.56836 -1.13336 -2.71415 0.59430 0.07797 1.63675 -1.32460 -1.76513 -0.20635 3.11549 -2.80259 1.66176 1.71275 -0.10608 2.03605 -2.12692 -0.07574 -2.55111 -0.43090 1.62028 -0.43168 1.05357 2.76302 1.91606 -2.88188 -1.17243 -2.14245 -0.65720 1.05225 -2.26834 2.13568 1.75184 -0.12733 0.26374 -1.61544 -1.66038 1.45878 3.07965 0.23926 -2.92476 -1.30389 -0.81182 -2.87518 1.14995 1.24641 -2.95037 -0.85026 3.11540 -1.08137 1.01873 2.74604 -1.68220 0.47805 -0.38269 1.47226 -2.65068 -2.06222 -0.20727 1.95298 2.55507 -0.61770 1.00214 2.37581 0.88163 0.26963 -1.22456 -1.56092 -3.05510 0.15362 1.84699 -1.72900 -0.03563 1.76184 -2.54909 -0.68059 -2.64742 -0.67516 1.19333 2.49836 -1.37703 0.49847 0.84004 -3.03535 -1.15984 -2.53779 -0.13000 1.74551 -1.35804 0.63333 0.46903 2.46039 -1.70484 0.13254 2.48932 -1.95649 0.08121 1.91859 0.25773 2.19158 -1.18581 0.74803 -2.96622 -1.03238 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.001119 0.000210 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.488770e-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 6 6 6 7 8 9 10 10 10 12 12 14 14 14 15 17 17 17 19 20 20 20 21 23 23 26 26 26 29 29 29 32 32 33 35 35 38 38 38 41 41 27 43 45 10 35 12 14 5 8 31 7 9 22 23 32 29 11 16 34 13 40 15 16 25 20 18 19 24 38 21 22 43 32 24 25 27 28 44 30 31 36 33 34 41 36 37 39 40 45 42 44 1.8323 0.9785 0.9786 0.9895 1.7396 0.9804 1.7817 0.9652 0.9821 1.7451 0.9767 0.9793 1.7809 1.9187 1.765 1.8184 0.9648 1.7871 1.8156 0.9655 1.7528 0.9816 0.9822 1.88 1.8582 0.9655 0.983 1.8019 1.794 0.9808 0.9842 1.8161 1.8337 0.9832 0.9778 0.9829 0.9742 1.7787 0.9649 0.9878 1.8171 0.9844 0.979 1.7757 0.9793 0.9737 0.9655 0.9876 1.8498 0.9652 0.9863 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 27 27 43 5 5 8 7 7 9 2 2 2 11 11 16 3 3 13 3 3 3 15 15 16 10 18 18 19 15 15 15 21 21 22 7 7 24 27 27 28 9 9 9 30 30 31 8 8 8 21 21 33 2 2 36 19 19 19 39 39 40 33 33 42 1 1 1 4 4 4 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 14 14 14 16 17 17 17 20 20 20 20 20 20 23 23 23 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 38 38 38 38 38 38 41 41 41 43 45 45 8 31 31 9 22 22 11 16 34 16 34 34 13 40 40 15 16 25 16 25 25 14 19 24 24 21 22 43 22 43 43 24 25 25 28 44 44 30 31 36 31 36 36 21 33 34 33 34 34 36 37 37 39 40 45 40 45 45 42 44 44 92.8169 103.5838 104.2563 105.1518 108.1854 104.8036 104.5632 95.829 100.5567 106.7654 100.2376 113.0991 123.6831 125.814 83.7553 104.6975 97.4978 107.5156 120.5846 134.4177 85.0585 104.9756 91.1607 96.003 167.3023 104.9208 103.6283 102.5003 88.299 97.8163 80.019 106.6505 128.764 124.2413 85.171 98.7032 104.6561 102.1901 103.5582 99.3831 120.5821 105.8647 80.7413 106.4813 121.7258 119.1251 83.5078 138.0036 114.6686 95.68 100.8384 106.7449 103.5723 102.0234 104.8645 112.7605 102.6704 118.2804 105.9035 114.9659 99.5393 108.6293 104.2573 105.101 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 10 12 6 4 6 14 17 20 6 17 14 1 4 32 10 29 12 1 26 1 10 12 6 4 6 14 17 20 6 17 14 1 4 32 10 29 12 1 26 2 3 7 8 9 15 19 21 22 24 25 27 31 33 34 36 40 43 44 45 2 3 7 8 9 15 19 21 22 24 25 27 31 33 34 36 40 43 44 35 14 23 32 29 20 38 32 20 23 23 26 29 41 32 35 38 20 41 38 35 14 23 32 29 20 38 32 20 23 23 26 29 41 32 35 38 20 41 4 1 1 6 10 7 2 9 2 1 4 2 1 1 6 1 4 3 2 2 4 1 1 6 10 7 2 9 2 1 4 2 1 1 6 1 4 3 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 177.0825 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 172.3193 172.0471 174.9035 171.17 177.9207 175.1877 185.5111 175.9919 172.357 169.5396 166.9982 174.976 174.5042 170.7518 174.4537 170.2593 173.4096 175.0159 173.2892 188.3668 184.4024 181.3399 173.1309 182.8239 188.7811 183.1648 191.615 185.5441 185.0788 181.4951 180.4344 181.6694 179.3719 179.1383 179.8999 177.902 182.8834 181.1942 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 27 27 27 45 45 45 43 43 45 45 27 27 27 43 43 43 5 5 5 8 8 8 5 5 5 31 31 31 7 7 7 9 9 9 9 9 22 22 7 7 7 22 22 22 2 2 2 11 11 11 16 16 16 11 11 16 16 34 34 13 13 13 40 40 40 2 11 34 3 3 3 13 13 13 3 3 3 16 16 16 25 25 25 3 15 25 3 3 15 15 16 16 18 18 19 19 18 18 18 24 24 24 15 15 15 22 22 22 43 43 43 27 27 28 28 9 9 30 30 31 31 8 8 21 21 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 10 10 10 12 12 12 12 12 12 14 14 14 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 20 20 20 20 20 20 20 20 20 26 26 26 26 29 29 29 29 29 29 32 32 32 32 32 20 20 20 20 20 20 26 26 26 26 38 38 38 38 38 38 29 29 29 29 29 29 32 32 32 32 32 32 20 20 20 20 20 20 23 23 23 23 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 35 35 35 35 35 35 14 14 14 14 14 14 16 16 16 38 38 38 38 38 38 20 20 20 20 20 20 20 20 20 16 16 16 23 23 23 23 23 23 23 23 23 23 38 38 38 38 38 38 32 32 32 32 32 32 32 32 32 41 41 41 41 35 35 35 35 35 35 41 41 41 41 41 15 21 22 15 21 22 28 44 28 44 19 39 40 19 39 40 9 30 36 9 30 36 21 33 34 21 33 34 15 21 43 15 21 43 24 25 24 25 30 31 36 30 31 36 8 21 33 8 21 33 8 21 33 36 37 36 37 36 37 15 16 25 15 16 25 14 14 14 19 39 45 19 39 45 21 22 43 21 22 43 21 22 43 10 10 10 7 24 7 24 7 24 7 25 7 25 39 40 45 39 40 45 8 33 34 8 33 34 8 33 34 33 42 33 42 2 37 2 37 2 37 42 44 42 44 42 45.7534 -32.2152 136.6709 -57.9136 -135.8822 33.0039 -49.5835 50.9735 54.7486 155.3056 -115.764 105.5038 -7.0426 -20.6746 -159.4068 88.0468 -49.805 79.9719 -136.0104 61.1823 -169.0407 -25.0231 48.1785 -42.4203 147.1623 -64.928 -155.5268 34.0558 4.4654 93.7647 -75.8855 -101.1373 -11.838 178.5118 -160.587 95.2004 98.1218 -6.0908 116.6662 -121.8655 -4.327 -146.1574 -24.6891 92.8494 -24.7415 60.3568 158.3143 109.8045 -165.0972 -67.1398 -122.7517 -37.6533 60.3041 -129.9866 122.3418 100.3749 -7.2966 15.1133 -92.5583 -95.1338 83.5825 176.4407 13.7044 -167.5793 -74.7211 -46.5105 -164.7156 65.9029 71.422 -169.053 -48.7283 178.5019 -61.9732 58.3516 157.3589 -96.3587 27.4114 -21.918 84.3644 -151.8655 -118.1457 -11.8633 111.9068 146.3672 -35.4095 57.4114 136.1255 50.4968 15.4557 -70.173 -89.4318 -175.0605 8.8153 105.8409 -99.0487 -2.0231 100.9167 -146.0863 -39.0263 -151.7043 -38.7074 68.3527 143.1469 -78.8938 28.5616 48.1351 -173.9056 -66.4503 -145.4096 -7.4503 100.0051 -77.8116 36.2899 26.8698 140.9712 -97.6817 7.5935 142.6412 -112.0836 4.6478 109.923 14.7756 125.5735 -67.9471 42.8508 -169.9544 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0487779301 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 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AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3327,1.3995,-1.9224;1.9325,-.4024,2.2521;-2.5341,.0558,1.6088;4.0714,.8016,-1.4102;3.8451,.8641,-2.3464;.986,-2.1554,-1.4358;.5323,-2.3463,-.5923;3.3727,1.3094,-.9428;1.9344,-2.0999,-1.1983;1.6562,.539,2.3802;1.8611,.7672,3.2949;-3.4951,-.1211,1.6879;-3.8931,.7468,1.8311;-.8224,.3315,1.1984;-.5372,.3932,.2612;-.0043,.475,1.7227;-2.4323,-3.2421,-.8172;-1.9101,-3.3189,-1.6256;-2.9308,-2.4008,-.9168;.2611,.5083,-1.4128;.9953,1.0074,-.9961;.5599,-.4268,-1.4832;-.493,-2.4908,1.0231;-1.2103,-2.8249,.4396;-.7,-1.5439,1.1522;-2.015,2.8618,.4426;-2.2266,2.4474,-.4232;-1.6601,2.1093,.9494;3.6173,-1.7647,-.5964;4.3549,-2.3269,-.8624;3.8365,-.8514,-.9023;2.104,2.016,.0604;1.534,2.8186,.0614;1.9786,1.5799,.9279;2.2468,-2.0579,1.82;2.7748,-1.9847,.9985;1.3692,-2.3611,1.5267;-3.7763,-.8187,-.9374;-4.7027,-.8936,-1.199;-3.7843,-.5649,.017;.3798,4.1668,.0036;.3643,4.5211,-.8941;-1.4134,1.0795,-1.8226;-.5002,3.7386,.1261;-2.8835,.6432,-1.6357; 0.3182311 0.2490493 0.1894853 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= 519 519 519 519 519 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= 1.11D-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= 522 518 519 522 522 MxSgAt= 45 MxSgA2= 45. 1 9.59830362e-01 7.55101613e-01 -1.91916203e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 1 1 0.002947220 0.000903740 -0.000725949 -0.000458112 -0.000072474 0.000454326 -0.000238412 -0.002183708 0.002878247 -0.000366811 -0.000737507 0.002326894 0.002705021 -0.002037082 -0.000583820 0.000644079 -0.001733691 -0.001780849 -0.001764966 0.000665144 -0.000746266 0.000010563 0.002751143 -0.001293760 -0.000192177 -0.000742517 0.002703492 0.001494227 0.000497401 -0.000708000 -0.000610709 0.001975164 0.001569476 -0.001847920 0.000928383 -0.001703043 0.002230565 0.002888800 0.000313963 -0.000952505 0.000476883 -0.001579396 0.000796079 -0.000510073 -0.000014116 0.000172164 -0.000042697 0.001080284 -0.003082081 -0.000429140 -0.000336818 0.001632338 -0.003059850 -0.000245190 0.002027618 0.002729183 -0.000270224 0.000965109 0.000078804 -0.002096271 0.000367357 0.000025581 0.001622188 0.000645505 0.000295474 0.000242313 -0.001919279 -0.002492174 0.000673151 0.000087274 0.000239868 -0.000911724 0.001256244 0.003387179 0.001274290 0.001618592 0.002084291 0.000346896 0.000387653 -0.000919534 -0.001259302 -0.004401376 -0.000071528 0.000623823 -0.000745903 0.000395672 -0.001167271 -0.000836048 -0.002304603 0.000891322 0.000214150 0.000057027 0.000431100 0.000844496 -0.000722038 0.000728961 -0.000724260 -0.000346078 0.000185336 -0.001584253 0.000911061 0.000088898 -0.001158815 0.000492739 0.001702522 0.001798765 -0.001925935 0.000390140 -0.002109188 0.000077198 -0.003370393 0.000896237 -0.001828767 0.000660638 0.000465956 0.000452589 -0.002823228 -0.000629895 0.000768718 0.000362333 0.000252020 0.001211204 0.002558416 0.003206258 -0.000947053 -0.000257181 -0.001356769 -0.001958422 0.002323249 -0.000673585 0.000886447 -0.001875463 -0.002012425 -0.000114827 -0.002683996 0.004401376 0.001504783 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1147.22563220947 -1147.22563301493 -0.000000805469 -1147.22563300648 0.000000008451 -1147.22563302939 -0.000000022908 -1147.22563302947 -0.000000000078 -1147.22563303 5 1.143296625887e+03 -5.610920098182e+03 1.869995002749e+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) PT61942.500S Thu Jul 18 23:53:58 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 -0.756831 0.428863 0.399223 -0.704083 0.304005 -0.803989 0.390555 0.399692 0.408311 -0.800946 0.354292 -0.717421 0.309928 -0.835714 0.428205 0.429536 -0.713103 0.303379 0.412385 -0.890493 0.419719 0.461675 -0.833486 0.434029 0.385499 -0.696246 0.408384 0.300799 -0.800579 0.347800 0.445933 -0.882868 0.487620 0.409258 -0.699674 0.414806 0.312443 -0.789833 0.341223 0.450242 -0.729181 0.305534 0.361655 0.411701 0.387750 -0.00000 -19.13055 -19.12990 -19.12920 -19.12661 -19.12574 -19.12543 -19.12343 -19.12273 -19.11914 -19.11786 -19.11659 -19.11647 -19.11638 -19.11529 -19.11168 -1.03151 -1.02612 -1.02245 -1.01886 -1.01596 -1.01530 -1.01207 -1.01015 -1.00772 -1.00298 -1.00083 -0.99921 -0.99490 -0.99309 -0.98760 -0.54686 -0.54297 -0.54072 -0.53750 -0.53699 -0.53352 -0.53299 -0.53126 -0.53066 -0.53012 -0.52681 -0.52477 -0.52399 -0.51756 -0.51370 -0.44511 -0.43926 -0.43420 -0.42676 -0.41781 -0.41015 -0.40888 -0.40264 -0.39565 -0.39169 -0.39030 -0.38411 -0.37938 -0.37578 -0.36622 -0.33158 -0.33086 -0.33015 -0.32759 -0.32608 -0.32530 -0.32418 -0.32343 -0.32248 -0.32094 -0.31828 -0.31743 -0.31496 -0.31367 -0.31135 -0.00248 0.02281 0.03079 0.04282 0.05218 0.06155 0.06751 0.07339 0.08226 0.09584 0.09769 0.10234 0.10482 0.11382 0.11906 0.12372 0.12905 0.13442 0.13594 0.14271 0.14579 0.14847 0.14986 0.15625 0.16315 0.16537 0.17211 0.17650 0.17887 0.18069 0.18396 0.18592 0.19071 0.19522 0.20051 0.20355 0.20739 0.20995 0.21741 0.22034 0.22218 0.22490 0.22638 0.23343 0.23883 0.24197 0.24392 0.24536 0.25344 0.25837 0.25959 0.26337 0.26819 0.26901 0.26996 0.27411 0.27720 0.28023 0.28180 0.28605 0.28943 0.28959 0.29089 0.29457 0.29850 0.30243 0.30675 0.30919 0.31955 0.33128 0.33523 0.34946 0.34982 0.36454 0.38512 0.39464 0.40351 0.41578 0.42644 0.43110 0.43855 0.45274 0.45837 0.46854 0.48005 0.50144 0.50786 0.51133 0.51926 0.53006 0.53132 0.54001 0.54423 0.54855 0.55175 0.55419 0.56179 0.56875 0.57439 0.58461 0.58786 0.59277 0.60300 0.61050 0.61573 0.62073 0.62945 0.63912 0.64909 0.65257 0.66231 0.66629 0.67328 0.67757 0.68233 0.70124 0.70687 0.71925 0.72466 0.76631 0.94277 0.94483 0.95281 0.95780 0.96818 0.97185 0.98196 0.98871 0.99343 0.99964 1.00790 1.01190 1.01754 1.02301 1.03815 1.04040 1.04790 1.05060 1.05590 1.05830 1.06224 1.06681 1.06936 1.07455 1.07850 1.08305 1.08897 1.09501 1.09847 1.10057 1.10391 1.11119 1.11691 1.11924 1.12837 1.13696 1.14167 1.14659 1.15606 1.15857 1.16910 1.17490 1.19625 1.20501 1.22368 1.25096 1.25685 1.26823 1.28041 1.28859 1.29486 1.29878 1.30084 1.31705 1.32102 1.32495 1.33070 1.33279 1.33863 1.34709 1.35347 1.36006 1.36706 1.36792 1.38355 1.39171 1.39362 1.40609 1.41031 1.41341 1.42301 1.43123 1.44048 1.45287 1.45911 1.46035 1.46532 1.47579 1.48429 1.49906 1.50658 1.52568 1.53390 1.53654 1.54761 1.55231 1.56027 1.57030 1.58415 1.59488 1.60040 1.60919 1.62465 1.63503 1.63884 1.64787 1.65202 1.66216 1.67204 1.67675 1.68666 1.69923 1.70708 1.71333 1.73000 1.73351 1.74990 1.75634 1.76273 1.76903 1.77697 1.78009 1.79302 1.80032 1.80838 1.82216 1.83158 1.84694 1.86004 1.88153 2.01954 2.02415 2.03219 2.03746 2.05107 2.05810 2.06469 2.15996 2.17320 2.21842 2.23976 2.25624 2.27945 2.29423 2.31874 2.33030 2.34096 2.34564 2.36220 2.36748 2.38472 2.38836 2.41957 2.43522 2.43990 2.44412 2.45346 2.45964 2.48284 2.49364 2.55922 2.57212 2.59209 2.59533 2.60318 2.62052 2.64343 2.68309 2.68827 2.70077 2.71300 2.71352 2.72368 2.73485 2.75133 2.75348 2.76287 2.76743 2.77774 2.78591 2.79859 2.81009 2.82198 2.82562 2.83845 2.84766 2.87859 2.88749 2.90432 2.93555 3.06380 3.07945 3.08154 3.08531 3.08654 3.09025 3.09366 3.10345 3.10779 3.11316 3.11399 3.12076 3.12236 3.12728 3.13239 3.13947 3.13996 3.14582 3.15289 3.15468 3.16179 3.16553 3.16956 3.17392 3.18028 3.18191 3.18467 3.20347 3.21950 3.24053 3.29100 3.30360 3.30464 3.31000 3.31462 3.32008 3.32450 3.33586 3.34195 3.35000 3.35731 3.35930 3.36442 3.39661 3.40855 3.69066 3.69823 3.69881 3.70738 3.71370 3.72595 3.73454 3.73514 3.74527 3.75950 3.76780 3.78444 3.79260 3.83448 3.87660 3.90277 3.91119 3.91622 3.92046 3.92147 3.92418 3.93156 3.94294 3.95004 3.96163 3.96643 3.97306 3.98866 3.99812 4.01911 5.00447 5.01144 5.01613 5.02058 5.02290 5.02972 5.04317 5.05610 5.06263 5.07259 5.07862 5.08549 5.09793 5.11452 5.20442 5.36827 5.38371 5.39283 5.40094 5.41251 5.41976 5.42510 5.44223 5.45243 5.46594 5.48431 5.49350 5.54439 5.54869 5.60187 5.65571 5.66566 5.66701 5.67263 5.67573 5.67850 5.68057 5.69327 5.71454 5.73030 5.74350 5.77272 5.79108 5.80934 5.83731 49.88328 49.88610 49.89673 49.90142 49.90383 49.91610 49.92786 49.93454 49.93693 49.93997 49.95525 49.96089 49.97000 49.97463 49.99974 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 -0.781759 0.415910 0.386518 -0.695289 0.302765 -0.760795 0.348163 0.393446 0.401551 -0.793536 0.362604 -0.712295 0.315336 -0.828718 0.418273 0.450207 -0.724463 0.312098 0.414396 -0.869347 0.391929 0.459473 -0.813608 0.421881 0.386282 -0.739555 0.379105 0.347424 -0.794686 0.350861 0.432147 -0.829911 0.448769 0.398057 -0.738093 0.404919 0.353967 -0.767856 0.341975 0.438819 -0.732405 0.306685 0.385624 0.420511 0.392620 -0.00000 5.35698707e-01 1.85154541e-01 -4.91029939e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3616 0.4706 -1.2481 1.9061 -91.4371 -132.7229 -102.2149 -6.1632 -4.8852 9.5586 17.3545 -23.9313 6.5767 -6.1632 -4.8852 9.5586 -83.9321 0.9860 30.3119 54.1932 -51.5440 -50.1590 45.1288 32.0404 -63.9331 -10.7869 -3084.2162 -3088.2464 -1082.1429 -281.5412 -8.6684 -99.1890 -125.5649 -22.5669 120.2490 -1172.9548 -737.7736 -665.3199 183.2187 -59.2654 98.5246 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1147.225633 9.979E-9 1.048E-5 -13.9909949,8.4943144,5.4966805,-9.5338764,-5.7452478,-8.0751904 C01 [X(H30O15)] 0.4788434 -0.4503093 0.3609658 0.000003677 0.000017188 0.000007939 -0.000000077 -0.000030892 -0.000004423 -0.000011224 0.000015018 0.000001390 0.000014495 0.000009226 0.000001533 0.000006671 -0.000000290 -0.000003151 0.000012555 -0.000000955 -0.000010168 0.000002499 0.000001707 -0.000012528 0.000000229 -0.000007469 0.000001149 0.000004032 0.000000572 0.000013803 0.000000259 0.000027641 -0.000014209 -0.000001498 -0.000015354 0.000016515 0.000003127 -0.000009222 0.000008259 -0.000012058 0.000002868 -0.000000396 0.000006370 -0.000026942 -0.000016208 -0.000013790 0.000011889 0.000013182 -0.000007464 0.000008421 0.000011743 -0.000000968 -0.000004957 -0.000016367 0.000003051 -0.000001376 0.000009076 0.000014729 0.000017472 0.000002123 0.000005232 0.000009500 -0.000014088 0.000007077 0.000001085 0.000000867 -0.000001158 -0.000013117 0.000006858 -0.000009053 0.000011508 0.000002225 0.000014155 -0.000021856 0.000015002 0.000000789 -0.000007475 -0.000004350 -0.000014027 0.000016704 -0.000006423 -0.000003069 -0.000007961 -0.000009916 -0.000008659 0.000000342 0.000005759 0.000018759 -0.000019555 -0.000020350 0.000008692 -0.000003191 0.000006652 -0.000001972 -0.000001474 -0.000003369 0.000001597 0.000000306 0.000001270 -0.000003413 0.000004216 -0.000007873 -0.000005445 -0.000000884 0.000007065 -0.000012977 -0.000013982 0.000008149 0.000014258 0.000005502 0.000001095 0.000005330 -0.000001743 -0.000008710 0.000006749 -0.000027946 -0.000006048 -0.000002450 0.000018237 -0.000001913 -0.000014767 0.000012787 0.000005944 -0.000012649 0.000007318 -0.000006232 -0.000003001 0.000005869 0.000001605 -0.000000811 0.000003349 0.000005224 0.000003370 0.000003215 0.000020043 -0.000017174 0.000004701 -0.000007749 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3216,.7458,-2.2534;-1.8331,.2515,2.3683;-1.0975,2.2452,-1.6391;1.5939,-2.3352,3.3689;2.2863,-2.7804,2.8649;-.5461,-2.7031,-.312;-1.2728,-2.0727,-.4802;1.6291,-1.3971,3.0802;-.6623,-2.9689,.6233;-1.2464,1.0412,2.4738;-1.7148,1.6614,3.0455;-1.2886,2.6423,-2.5148;-.7664,3.4541,-2.5348;-.5987,1.3436,-.1855;.0984,.6547,-.2399;-.8516,1.3745,.7631;-1.7891,-1.3584,-3.4577;-1.2788,-2.1635,-3.3035;-1.1185,-.6685,-3.6591;1.3498,-.7097,-.0812;1.4269,-.4886,.8713;.7279,-1.4699,-.1448;-2.5068,-.6557,-.8687;-2.3493,-.8888,-1.8108;-1.9163,.1052,-.7;1.7371,2.9853,-.6799;2.0373,2.285,-1.3007;.8469,2.675,-.4347;-.823,-3.1814,2.4221;-1.0367,-4.0443,2.7974;.0489,-2.9179,2.8042;1.4306,.2714,2.5401;2.0028,1.035,2.2981;.5136,.6107,2.5899;-2.7228,-1.1865,1.9598;-2.0955,-1.9104,2.1631;-2.7457,-1.1414,.9874;.0275,.6906,-3.8992;.1466,.9189,-4.8298;-.4518,1.4525,-3.4929;3.0034,2.3735,1.6978;3.8811,2.0319,1.4869;2.0303,.1765,-1.5128;2.602,2.6054,.8272;1.5729,.7238,-2.8832; Gaussian 16 GINC-CABRERA LAMSABHI Optimization 15-agua/ CONF272 water EM64L-G16RevC.01 129 C1[X(H30O15)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p)Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3216,.7458,-2.2534;-1.8331,.2515,2.3683;-1.0975,2.2452,-1.6391;1.5939,-2.3352,3.3689;2.2863,-2.7804,2.8649;-.5461,-2.7031,-.312;-1.2728,-2.0727,-.4802;1.6291,-1.3971,3.0802;-.6623,-2.9689,.6233;-1.2464,1.0412,2.4738;-1.7148,1.6614,3.0455;-1.2886,2.6423,-2.5148;-.7664,3.4541,-2.5348;-.5987,1.3436,-.1855;.0984,.6547,-.2399;-.8516,1.3745,.7631;-1.7891,-1.3584,-3.4577;-1.2788,-2.1635,-3.3035;-1.1185,-.6685,-3.6591;1.3498,-.7097,-.0812;1.4269,-.4886,.8713;.7279,-1.4699,-.1448;-2.5068,-.6557,-.8687;-2.3493,-.8888,-1.8108;-1.9163,.1052,-.7;1.7371,2.9853,-.6799;2.0373,2.285,-1.3007;.8468,2.675,-.4347;-.823,-3.1814,2.4221;-1.0367,-4.0443,2.7974;.0489,-2.9179,2.8042;1.4306,.2714,2.5401;2.0028,1.035,2.2981;.5136,.6107,2.5899;-2.7228,-1.1865,1.9598;-2.0955,-1.9104,2.1631;-2.7457,-1.1414,.9874;.0275,.6906,-3.8992;.1466,.9189,-4.8298;-.4518,1.4525,-3.4929;3.0034,2.3735,1.6978;3.8811,2.0319,1.4869;2.0303,.1765,-1.5128;2.602,2.6054,.8272;1.5729,.7238,-2.8832; Optimization 15-agua/ CONF272 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/CONF272/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 6 6 6 7 8 9 10 10 10 12 12 14 14 14 15 17 17 17 19 20 20 20 21 23 23 26 26 26 29 29 29 32 32 33 35 35 38 38 38 41 41 27 43 45 10 35 12 14 5 8 31 7 9 22 23 32 29 11 16 34 13 40 15 16 25 20 18 19 24 38 21 22 43 32 24 25 27 28 44 30 31 36 33 34 41 36 37 39 40 45 42 44 1.8323 0.9785 0.9786 0.9895 1.7396 0.9804 1.7817 0.9652 0.9821 1.7451 0.9767 0.9793 1.7809 1.9187 1.765 1.8184 0.9648 1.7871 1.8156 0.9655 1.7528 0.9816 0.9822 1.88 1.8582 0.9655 0.983 1.8019 1.794 0.9808 0.9842 1.8161 1.8337 0.9832 0.9778 0.9829 0.9742 1.7787 0.9649 0.9878 1.8171 0.9844 0.979 1.7757 0.9793 0.9737 0.9655 0.9876 1.8498 0.9652 0.9863 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 27 27 43 5 5 8 7 7 9 2 2 2 11 11 16 3 3 13 3 3 3 15 15 16 10 18 18 19 15 15 15 21 21 22 7 7 24 27 27 28 9 9 9 30 30 31 8 8 8 21 21 33 2 2 36 19 19 19 39 39 40 33 33 42 1 1 1 4 4 4 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 14 14 14 16 17 17 17 20 20 20 20 20 20 23 23 23 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 38 38 38 38 38 38 41 41 41 43 45 45 8 31 31 9 22 22 11 16 34 16 34 34 13 40 40 15 16 25 16 25 25 14 19 24 24 21 22 43 22 43 43 24 25 25 28 44 44 30 31 36 31 36 36 21 33 34 33 34 34 36 37 37 39 40 45 40 45 45 42 44 44 92.8169 103.5838 104.2563 105.1518 108.1854 104.8036 104.5632 95.829 100.5567 106.7654 100.2376 113.0991 123.6831 125.814 83.7553 104.6975 97.4978 107.5156 120.5846 134.4177 85.0585 104.9756 91.1607 96.003 167.3023 104.9208 103.6283 102.5003 88.299 97.8163 80.019 106.6505 128.764 124.2413 85.171 98.7032 104.6561 102.1901 103.5582 99.3831 120.5821 105.8647 80.7413 106.4813 121.7258 119.1251 83.5078 138.0036 114.6686 95.68 100.8384 106.7449 103.5723 102.0234 104.8645 112.7605 102.6704 118.2804 105.9035 114.9659 99.5393 108.6293 104.2573 105.101 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 10 12 6 4 6 14 17 20 6 17 14 1 4 32 10 29 12 1 26 1 10 12 6 4 6 14 17 20 6 17 14 1 4 32 10 29 12 1 26 1 2 3 7 8 9 15 19 21 22 24 25 27 31 33 34 36 40 43 44 45 2 3 7 8 9 15 19 21 22 24 25 27 31 33 34 36 40 43 44 45 35 14 23 32 29 20 38 32 20 23 23 26 29 41 32 35 38 20 41 38 35 14 23 32 29 20 38 32 20 23 23 26 29 41 32 35 38 20 41 38 4 1 1 6 10 7 2 9 2 1 4 2 1 1 6 1 4 3 2 2 4 1 1 6 10 7 2 9 2 1 4 2 1 1 6 1 4 3 2 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 177.0825 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 172.3193 172.0471 174.9035 171.17 177.9207 175.1877 185.5111 175.9919 172.357 169.5396 166.9982 174.976 174.5042 170.7518 174.4537 170.2593 173.4096 175.0159 173.2892 188.3668 184.4024 181.3399 173.1309 182.8239 188.7811 183.1648 191.615 185.5441 185.0788 181.4951 180.4344 181.6694 179.3719 179.1383 179.8999 177.902 182.8834 181.1942 179.218 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 27 27 27 45 45 45 43 43 45 45 27 27 27 43 43 43 5 5 5 8 8 8 5 5 5 31 31 31 7 7 7 9 9 9 9 9 22 22 7 7 7 22 22 22 2 2 2 11 11 11 16 16 16 11 11 16 16 34 34 13 13 13 40 40 40 2 11 34 3 3 3 13 13 13 3 3 3 16 16 16 25 25 25 3 15 25 3 3 15 15 16 16 18 18 19 19 18 18 18 24 24 24 15 15 15 22 22 22 43 43 43 27 27 28 28 9 9 30 30 31 31 8 8 21 21 34 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 10 10 10 12 12 12 12 12 12 14 14 14 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 20 20 20 20 20 20 20 20 20 26 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 20 20 20 20 20 20 26 26 26 26 38 38 38 38 38 38 29 29 29 29 29 29 32 32 32 32 32 32 20 20 20 20 20 20 23 23 23 23 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 35 35 35 35 35 35 14 14 14 14 14 14 16 16 16 38 38 38 38 38 38 20 20 20 20 20 20 20 20 20 16 16 16 23 23 23 23 23 23 23 23 23 23 38 38 38 38 38 38 32 32 32 32 32 32 32 32 32 41 41 41 41 35 35 35 35 35 35 41 41 41 41 41 41 15 21 22 15 21 22 28 44 28 44 19 39 40 19 39 40 9 30 36 9 30 36 21 33 34 21 33 34 15 21 43 15 21 43 24 25 24 25 30 31 36 30 31 36 8 21 33 8 21 33 8 21 33 36 37 36 37 36 37 15 16 25 15 16 25 14 14 14 19 39 45 19 39 45 21 22 43 21 22 43 21 22 43 10 10 10 7 24 7 24 7 24 7 25 7 25 39 40 45 39 40 45 8 33 34 8 33 34 8 33 34 33 42 33 42 2 37 2 37 2 37 42 44 42 44 42 44 45.7534 -32.2152 136.6709 -57.9136 -135.8822 33.0039 -49.5835 50.9735 54.7486 155.3056 -115.764 105.5038 -7.0426 -20.6746 -159.4068 88.0468 -49.805 79.9719 -136.0104 61.1823 -169.0407 -25.0231 48.1785 -42.4203 147.1623 -64.928 -155.5268 34.0558 4.4654 93.7647 -75.8855 -101.1373 -11.838 178.5118 -160.587 95.2004 98.1218 -6.0908 116.6662 -121.8655 -4.327 -146.1574 -24.6891 92.8494 -24.7415 60.3568 158.3143 109.8045 -165.0972 -67.1398 -122.7517 -37.6533 60.3041 -129.9866 122.3418 100.3749 -7.2966 15.1133 -92.5583 -95.1338 83.5825 176.4407 13.7044 -167.5793 -74.7211 -46.5105 -164.7156 65.9029 71.422 -169.053 -48.7283 178.5019 -61.9732 58.3516 157.3589 -96.3587 27.4114 -21.918 84.3644 -151.8655 -118.1457 -11.8633 111.9068 146.3672 -35.4095 57.4114 136.1255 50.4968 15.4557 -70.173 -89.4318 -175.0605 8.8153 105.8409 -99.0487 -2.0231 100.9167 -146.0863 -39.0263 -151.7043 -38.7074 68.3527 143.1469 -78.8938 28.5616 48.1351 -173.9056 -66.4503 -145.4096 -7.4503 100.0051 -77.8116 36.2899 26.8698 140.9712 -97.6817 7.5935 142.6412 -112.0836 4.6478 109.923 14.7756 125.5735 -67.9471 42.8508 -169.9544 -59.1565 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00014 0.00019 0.00021 0.00066 0.00070 0.00087 0.00092 0.00102 0.00106 0.00142 0.00173 0.00186 0.00227 0.00240 0.00247 0.00292 0.00319 0.00325 0.00330 0.00339 0.00416 0.00428 0.00434 0.00454 0.00472 0.00509 0.00533 0.00548 0.00614 0.00633 0.00639 0.00674 0.00686 0.00712 0.00725 0.00788 0.00794 0.00811 0.00853 0.00875 0.00885 0.00936 0.00987 0.00997 0.01016 0.01035 0.01041 0.01078 0.01104 0.01121 0.01174 0.01194 0.01200 0.01230 0.01245 0.01268 0.01310 0.01325 0.01366 0.01369 0.01387 0.01433 0.01450 0.01494 0.01510 0.01540 0.01577 0.01605 0.01668 0.01675 0.01730 0.01788 0.01792 0.01835 0.01865 0.01923 0.01963 0.02027 0.02487 0.02680 0.02819 0.03666 0.03799 0.03923 0.04137 0.04221 0.04530 0.04651 0.04898 0.05114 0.05223 0.05251 0.05457 0.05594 0.05854 0.06316 0.06805 0.08066 0.09171 0.33766 0.35021 0.38301 0.39881 0.40568 0.42449 0.42881 0.43063 0.43786 0.43869 0.44255 0.44704 0.44981 0.45186 0.45431 0.45680 0.46113 0.46628 0.46816 0.47275 0.47345 0.47842 0.47988 0.52520 0.52549 0.52617 0.52643 0.52654 0.52738 0.52841 Angle between quadratic step and forces= 72.77 degrees. 1 2 3 0.00418625 0.00002138 0.00000000 0.00001650 0.00000317 0.00000317 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 3.46250 1.84901 1.84926 1.86986 3.28730 1.85263 3.36690 1.82405 1.85594 3.29779 1.84561 1.85054 3.36550 3.62591 3.33531 3.43633 1.82316 3.37711 3.43104 1.82454 3.31237 1.85496 1.85612 3.55263 3.51142 1.82453 1.85756 3.40507 3.39010 1.85343 1.85987 3.43184 3.46523 1.85792 1.84784 1.85735 1.84089 3.36130 1.82341 1.86663 3.43378 1.86025 1.85006 3.35563 1.85055 1.84002 1.82459 1.86628 3.49556 1.82394 1.86381 1.61996 1.80788 1.81962 1.83524 1.88819 1.82917 1.82497 1.67253 1.75504 1.86341 1.74948 1.97395 2.15868 2.19587 1.46181 1.82732 1.70166 1.87650 2.10460 2.34603 1.48455 1.83217 1.59105 1.67557 2.91998 1.83121 1.80865 1.78897 1.54111 1.70722 1.39659 1.86140 2.24736 2.16842 1.48652 1.72270 1.82659 1.78355 1.80743 1.73456 2.10455 1.84769 1.40920 1.85845 2.12452 2.07912 1.45749 2.40862 2.00135 1.66993 1.75996 1.86305 1.80768 1.78064 1.83023 1.96804 1.79194 2.06438 1.84837 2.00653 1.73729 1.89594 1.81963 1.83436 3.09067 3.00754 3.00279 3.05264 2.98748 3.10530 3.05760 3.23778 3.07164 3.00820 2.95902 2.91467 3.05391 3.04567 2.98018 3.04479 2.97158 3.02657 3.05460 3.02447 3.28762 3.21843 3.16498 3.02170 3.19088 3.29485 3.19683 3.34431 3.23836 3.23023 3.16769 3.14917 3.17073 3.13063 3.12655 3.13985 3.10497 3.19192 3.16243 3.12794 0.79855 -0.56226 2.38536 -1.01078 -2.37159 0.57603 -0.86540 0.88966 0.95554 2.71059 -2.02046 1.84139 -0.12292 -0.36084 -2.78217 1.53671 -0.86926 1.39577 -2.37383 1.06783 -2.95032 -0.43674 0.84087 -0.74037 2.56847 -1.13321 -2.71445 0.59439 0.07794 1.63650 -1.32445 -1.76518 -0.20661 3.11562 -2.80277 1.66156 1.71255 -0.10630 2.03621 -2.12695 -0.07552 -2.55093 -0.43091 1.62053 -0.43182 1.05342 2.76310 1.91645 -2.88149 -1.17181 -2.14242 -0.65717 1.05251 -2.26869 2.13527 1.75187 -0.12735 0.26378 -1.61545 -1.66040 1.45879 3.07947 0.23919 -2.92481 -1.30413 -0.81176 -2.87483 1.15022 1.24655 -2.95053 -0.85047 3.11545 -1.08164 1.01843 2.74643 -1.68178 0.47842 -0.38254 1.47244 -2.65055 -2.06203 -0.20705 1.95314 2.55459 -0.61801 1.00202 2.37584 0.88134 0.26975 -1.22475 -1.56088 -3.05538 0.15386 1.84727 -1.72873 -0.03531 1.76133 -2.54969 -0.68114 -2.64774 -0.67557 1.19298 2.49839 -1.37696 0.49849 0.84012 -3.03523 -1.15978 -2.53788 -0.13003 1.74542 -1.35807 0.63338 0.46897 2.46041 -1.70487 0.13253 2.48956 -1.95623 0.08112 1.91852 0.25788 2.19167 -1.18590 0.74789 -2.96626 -1.03248 -0.00001 0.00001 0.00001 0.00002 -0.00000 -0.00000 0.00001 0.00000 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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) -0.0501035170 PCM SMD-Coulomb. 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3.193177 3.409460 2.397033 3.252362 3.472052 4.384049 5.351801 5.653061 2.928609 2.075219 2.945215 5.462501 5.249260 5.199617 0.980794 0.000000 3.448916 3.979600 4.400727 3.720858 3.633741 1.780946 2.116348 3.349363 2.183980 4.130456 5.094060 5.156829 5.673692 3.110783 2.217847 3.377769 4.162082 3.805984 4.049947 0.984199 1.576002 0.000000 5.214852 3.428544 3.315799 6.131407 6.436471 2.888995 1.918746 5.766243 3.313518 3.954837 4.617063 3.882046 4.763996 2.846888 2.983245 3.086124 2.777031 3.116003 3.116742 3.936624 4.304591 3.413271 0.000000 4.968334 4.362447 3.379061 6.668548 6.850408 2.964699 2.081009 6.325136 3.619039 4.826899 5.521711 3.753560 4.678759 3.269457 3.292575 3.740334 1.801888 2.235805 2.231545 4.087406 4.648942 3.547114 0.983168 0.000000 4.558769 3.072899 2.476217 5.901934 6.220652 3.148702 2.281567 5.395976 3.574023 3.376110 4.060934 3.181863 3.988002 1.879970 2.138364 2.210264 3.124626 3.511591 3.160932 3.422645 3.741411 3.127408 0.977833 1.552180 0.000000 2.798680 5.432514 3.082660 6.687416 6.790471 6.140538 5.889262 5.775497 6.550450 4.756813 5.248533 3.555160 3.150830 2.897536 2.882875 3.373181 6.246460 6.518383 5.511868 3.763245 3.817179 4.599306 5.594958 5.743340 4.652170 0.000000 1.832277 5.707650 3.153302 6.583919 6.562910 5.703704 5.533521 5.737362 6.212337 5.155322 5.775542 3.558562 3.278820 3.013059 2.746401 3.665255 5.706871 5.898891 4.923867 3.305793 3.575346 4.141207 5.429871 5.438302 4.554476 0.982868 0.000000 3.033796 4.573039 2.327170 6.334646 6.536090 5.556890 5.199614 5.435894 5.937221 3.938371 4.438607 2.981247 2.760417 1.981005 2.163316 2.451675 5.688165 6.013271 5.043668 3.440129 3.471402 4.156701 4.746471 4.980891 3.782740 0.974157 1.522945 0.000000 6.868174 3.578779 6.783538 2.730212 3.166223 2.789416 3.139329 3.103165 1.818429 4.244115 4.963534 7.648886 8.282816 5.227412 4.759288 4.848668 6.231286 5.833238 6.586652 4.134860 3.836455 3.453103 4.477072 5.050039 4.663125 7.362464 7.205749 6.726650 0.000000 7.728730 4.389954 7.696942 3.188744 3.555974 3.421640 3.832187 3.767523 2.454207 5.100105 5.751203 8.543586 9.204984 6.174045 5.709085 5.791022 6.848771 6.388774 7.286234 5.010097 4.735203 4.289292 5.204227 5.737136 5.497587 8.318750 8.142734 7.690478 0.964907 0.000000 6.645753 3.711706 6.907506 1.745118 2.242444 3.179687 3.639880 2.210393 2.294435 4.178704 4.913133 7.809977 8.352965 5.245742 4.693793 4.837511 6.709767 6.295664 6.942399 3.859195 3.396487 3.354711 5.013927 5.582653 5.027943 7.059523 6.919080 6.512108 0.987776 1.564464 0.000000 4.898540 3.268288 5.268025 2.740074 3.186085 4.570430 4.682493 1.764970 4.307388 2.786289 3.475766 6.210198 6.380500 3.563205 3.106388 3.095615 6.999703 6.885990 6.768421 2.799997 1.833718 3.276315 5.289855 5.879034 4.661242 4.222288 4.378844 3.868772 4.124891 4.977886 3.485740 0.000000 4.571728 3.915737 5.155315 3.559791 3.867659 5.223239 5.301574 2.581984 5.092997 3.253959 3.843343 6.048147 6.072656 3.609871 3.195692 3.258661 7.296278 7.237190 6.937781 3.021791 2.165382 3.723880 5.763987 6.286795 5.021153 3.569714 3.809853 3.390271 5.077287 5.940325 4.438367 0.984401 0.000000 5.171433 2.384377 4.811552 3.232981 3.836336 4.530407 4.451702 2.348606 4.250106 1.815630 2.505455 5.782113 5.998824 3.078504 2.860384 2.405063 6.764090 6.755780 6.584093 3.094707 2.235203 3.442817 4.763247 5.459854 4.121056 4.222260 4.501304 3.677038 4.024275 4.910763 3.565493 0.979011 1.575702 0.000000 6.850579 1.739566 5.231597 4.683971 5.334002 3.492756 2.973513 4.498772 3.034636 2.721519 3.210193 6.061224 6.750152 3.938992 4.023424 3.390035 5.500075 5.544529 5.866405 4.580350 4.346511 4.051829 2.885980 3.800697 3.064890 6.653069 6.733599 5.778192 2.793363 3.422228 3.375434 4.439963 5.232690 3.755191 0.000000 6.787542 2.187368 5.720218 3.904655 4.522156 3.025691 2.773120 3.870035 2.354827 3.087009 3.698853 6.577267 7.253616 4.283083 4.143311 3.781257 5.656104 5.532995 6.032818 4.283524 4.012159 3.673134 3.306836 4.110879 3.505986 6.836653 6.832240 6.035893 1.817078 2.465116 2.454518 4.163641 5.048737 3.653166 0.979266 0.000000 6.304121 2.163296 4.591753 5.092070 5.615399 2.994265 2.278321 4.856368 2.795149 3.036686 3.626924 5.357743 6.119101 3.487268 3.580723 3.157239 4.552074 4.648455 4.945916 4.254655 4.224988 3.668245 1.933459 2.837397 2.256005 6.317147 6.312994 5.430892 3.149086 3.824024 3.777111 4.674267 5.385478 4.032528 0.973695 1.547985 0.000000 2.823911 6.552591 2.964893 8.027128 7.931127 4.971387 4.584371 7.458989 5.858460 6.508586 7.225446 2.730880 3.182567 3.822297 3.660203 4.793477 2.773757 3.194933 1.793966 4.276345 5.109448 4.387943 4.173668 3.536297 3.788935 4.307207 3.651486 4.075750 7.461624 8.270227 7.612966 6.603690 6.513573 6.507760 6.739157 6.929935 5.909892 0.000000 3.376129 7.495145 3.672568 8.938801 8.801722 5.831736 5.466544 8.374371 6.745797 7.436304 8.126279 3.223235 3.539493 4.722824 4.597766 5.699488 3.288743 3.723259 2.343249 5.162323 6.010180 5.290862 5.020986 4.314136 4.687515 4.901135 4.230275 4.784449 8.387085 9.176447 8.544448 7.508833 7.366493 7.435124 7.665838 7.869697 6.815483 0.965531 0.000000 3.118923 6.140385 2.117074 8.100410 8.113964 5.234161 4.709314 7.460375 6.044577 6.033477 6.662555 1.752830 2.241272 3.312448 3.394367 4.275443 3.113043 3.714223 2.229546 4.422849 5.132634 4.598067 3.943864 3.451335 3.429326 3.879930 3.419746 3.540291 7.523248 8.374075 7.681451 6.429278 6.303584 6.216206 6.469473 6.782422 5.662531 0.987593 1.558901 0.000000 4.327307 5.323960 5.288500 5.191460 5.332808 6.512254 6.542079 4.244716 6.567570 4.520864 4.958287 6.019875 5.770055 4.193156 3.892014 4.090539 7.967057 7.995902 7.412176 3.924951 3.370507 4.831605 6.791564 7.183540 5.924323 2.762472 3.151518 3.047796 6.784059 7.662913 6.160515 2.757174 1.775721 3.178432 6.747743 6.675876 6.775855 6.558508 7.272275 6.303181 0.000000 4.251582 6.049715 5.882531 5.276754 5.253520 6.727231 6.876088 4.400919 6.811454 5.314789 5.820686 6.566002 6.308456 4.831109 4.380341 4.832658 8.251951 8.195999 7.666187 4.047548 3.571435 4.986717 7.319688 7.630378 6.488794 3.193950 3.351830 3.648735 7.083908 7.926050 6.396927 3.195821 2.275909 3.817889 7.361633 7.191570 7.364428 6.757204 7.422013 6.626409 0.965187 0.000000 0.978452 5.476712 3.752112 5.507293 5.288924 4.046152 4.127410 4.871711 4.659015 5.232400 6.083484 4.254273 4.428158 3.167848 2.362426 3.862644 4.552544 4.430799 3.903239 1.816052 2.547633 2.505615 4.657519 4.517043 4.029987 2.944380 2.119156 2.967405 5.907683 6.767523 5.668971 4.098130 3.906524 4.395570 6.042259 5.906715 5.549635 3.157542 3.886043 3.421966 4.010237 3.983327 0.000000 3.609204 5.252253 4.460776 5.646745 5.766974 6.275960 6.213556 4.694965 6.462945 4.468597 4.944341 5.129023 4.834191 3.586386 3.348411 3.666934 7.304361 7.407130 6.684885 3.658276 3.309939 4.589616 6.293704 6.609311 5.384977 1.778722 2.224764 2.162830 6.910978 7.832004 6.397894 3.123061 2.233515 3.383367 6.634376 6.651577 6.531677 5.712539 6.393324 5.414650 0.986287 1.549308 3.420858 0.000000 0.978587 6.277123 3.315671 6.960361 6.769657 4.779630 4.657580 6.329617 5.561296 6.061955 6.843794 3.464759 3.612253 3.518161 3.027551 4.426840 3.996101 4.079919 3.128006 3.155346 3.948084 3.609032 4.754526 4.374258 4.162145 3.161619 2.270931 3.213944 7.009845 7.862192 6.923188 5.443959 5.208377 5.575790 6.749629 6.772092 6.091945 1.849772 2.421071 2.236625 5.074740 5.112428 1.544859 4.285597 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:-2.3327,1.3995,-1.9224;1.9325,-.4024,2.2521;-2.5341,.0558,1.6088;4.0714,.8016,-1.4102;3.8451,.8641,-2.3464;.986,-2.1554,-1.4358;.5323,-2.3463,-.5923;3.3727,1.3094,-.9428;1.9344,-2.0999,-1.1983;1.6562,.539,2.3802;1.8611,.7672,3.2949;-3.4951,-.1211,1.6879;-3.8931,.7468,1.8311;-.8224,.3315,1.1984;-.5372,.3932,.2612;-.0043,.475,1.7227;-2.4323,-3.2421,-.8172;-1.9101,-3.3189,-1.6256;-2.9308,-2.4008,-.9168;.2611,.5083,-1.4128;.9953,1.0074,-.9961;.5599,-.4268,-1.4832;-.493,-2.4908,1.0231;-1.2103,-2.8249,.4396;-.7,-1.5439,1.1522;-2.015,2.8618,.4426;-2.2266,2.4474,-.4232;-1.6601,2.1093,.9494;3.6173,-1.7647,-.5964;4.3549,-2.3269,-.8624;3.8365,-.8514,-.9023;2.104,2.016,.0604;1.534,2.8186,.0614;1.9786,1.5799,.9279;2.2468,-2.0579,1.82;2.7748,-1.9847,.9985;1.3692,-2.3611,1.5267;-3.7763,-.8187,-.9374;-4.7027,-.8936,-1.199;-3.7843,-.5649,.017;.3798,4.1668,.0036;.3643,4.5211,-.8941;-1.4134,1.0795,-1.8226;-.5002,3.7386,.1261;-2.8835,.6432,-1.6357; 0.3182311 0.2490493 0.1894853 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= 1.11D-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= 522 518 519 522 522 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22563302957 -1147.22563303 1 1.143296637858e+03 -5.610920091034e+03 1.869994983629e+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. 13768 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 1.20D+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= 2.12D+00 1.22D-01. 135 vectors produced by pass 2 Test12= 3.26D-14 1.00D-09 XBig12= 2.30D-02 1.34D-02. 135 vectors produced by pass 3 Test12= 3.26D-14 1.00D-09 XBig12= 7.97D-05 7.10D-04. 135 vectors produced by pass 4 Test12= 3.26D-14 1.00D-09 XBig12= 1.27D-07 2.13D-05. 75 vectors produced by pass 5 Test12= 3.26D-14 1.00D-09 XBig12= 1.43D-10 9.59D-07. 5 vectors produced by pass 6 Test12= 3.26D-14 1.00D-09 XBig12= 9.80D-14 2.15D-08. 3 vectors produced by pass 7 Test12= 3.26D-14 1.00D-09 XBig12= 1.04D-15 2.17D-09. 3 vectors produced by pass 8 Test12= 3.26D-14 1.00D-09 XBig12= 3.85D-15 6.41D-09. 3 vectors produced by pass 9 Test12= 3.26D-14 1.00D-09 XBig12= 2.95D-15 3.37D-09. 3 vectors produced by pass 10 Test12= 3.26D-14 1.00D-09 XBig12= 3.31D-15 4.70D-09. 3 vectors produced by pass 11 Test12= 3.26D-14 1.00D-09 XBig12= 3.50D-16 1.53D-09. 3 vectors produced by pass 12 Test12= 3.26D-14 1.00D-09 XBig12= 2.07D-15 3.49D-09. 1 vectors produced by pass 13 Test12= 3.26D-14 1.00D-09 XBig12= 3.35D-16 1.12D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 774 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.227 -0.351 169.913 -0.973 1.841 164.616 157.801 -0.987 156.317 -0.732 1.544 154.069 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT18801.600S Fri Jul 19 00:15:07 2024 -19.13055 -19.12990 -19.12920 -19.12661 -19.12574 -19.12543 -19.12343 -19.12273 -19.11914 -19.11786 -19.11659 -19.11647 -19.11638 -19.11529 -19.11168 -1.03151 -1.02613 -1.02245 -1.01886 -1.01596 -1.01530 -1.01207 -1.01015 -1.00772 -1.00298 -1.00083 -0.99921 -0.99490 -0.99309 -0.98760 -0.54686 -0.54297 -0.54072 -0.53750 -0.53699 -0.53352 -0.53299 -0.53126 -0.53066 -0.53012 -0.52681 -0.52477 -0.52399 -0.51756 -0.51370 -0.44511 -0.43926 -0.43421 -0.42676 -0.41781 -0.41015 -0.40888 -0.40264 -0.39565 -0.39169 -0.39030 -0.38411 -0.37938 -0.37578 -0.36622 -0.33158 -0.33086 -0.33015 -0.32760 -0.32608 -0.32530 -0.32418 -0.32343 -0.32248 -0.32094 -0.31828 -0.31743 -0.31496 -0.31367 -0.31135 -0.00248 0.02281 0.03079 0.04282 0.05218 0.06155 0.06751 0.07339 0.08226 0.09584 0.09769 0.10234 0.10482 0.11382 0.11906 0.12372 0.12905 0.13442 0.13594 0.14271 0.14579 0.14847 0.14986 0.15625 0.16315 0.16537 0.17211 0.17650 0.17887 0.18069 0.18396 0.18592 0.19071 0.19522 0.20051 0.20355 0.20739 0.20995 0.21741 0.22034 0.22218 0.22490 0.22638 0.23343 0.23883 0.24197 0.24392 0.24536 0.25344 0.25837 0.25959 0.26337 0.26819 0.26901 0.26996 0.27411 0.27720 0.28023 0.28180 0.28605 0.28943 0.28959 0.29089 0.29457 0.29850 0.30243 0.30675 0.30919 0.31955 0.33128 0.33523 0.34946 0.34982 0.36454 0.38512 0.39464 0.40351 0.41578 0.42644 0.43110 0.43855 0.45274 0.45837 0.46854 0.48005 0.50144 0.50786 0.51133 0.51926 0.53006 0.53132 0.54001 0.54423 0.54855 0.55175 0.55419 0.56179 0.56875 0.57439 0.58461 0.58786 0.59277 0.60300 0.61050 0.61573 0.62073 0.62945 0.63912 0.64909 0.65257 0.66231 0.66629 0.67328 0.67757 0.68233 0.70124 0.70687 0.71925 0.72466 0.76631 0.94277 0.94483 0.95281 0.95780 0.96818 0.97185 0.98195 0.98871 0.99343 0.99964 1.00790 1.01190 1.01754 1.02301 1.03815 1.04040 1.04790 1.05060 1.05590 1.05830 1.06224 1.06681 1.06936 1.07455 1.07850 1.08305 1.08897 1.09501 1.09847 1.10057 1.10391 1.11119 1.11691 1.11924 1.12837 1.13696 1.14167 1.14659 1.15606 1.15857 1.16910 1.17490 1.19625 1.20501 1.22368 1.25096 1.25685 1.26823 1.28041 1.28859 1.29486 1.29878 1.30084 1.31705 1.32102 1.32495 1.33070 1.33279 1.33863 1.34709 1.35347 1.36006 1.36706 1.36792 1.38355 1.39171 1.39362 1.40609 1.41031 1.41341 1.42301 1.43123 1.44048 1.45287 1.45911 1.46035 1.46532 1.47579 1.48429 1.49906 1.50658 1.52568 1.53390 1.53654 1.54761 1.55231 1.56027 1.57030 1.58415 1.59488 1.60040 1.60919 1.62465 1.63503 1.63884 1.64787 1.65202 1.66216 1.67204 1.67675 1.68666 1.69923 1.70708 1.71333 1.73000 1.73351 1.74990 1.75634 1.76273 1.76903 1.77697 1.78009 1.79302 1.80032 1.80838 1.82216 1.83158 1.84694 1.86004 1.88153 2.01954 2.02415 2.03219 2.03746 2.05107 2.05810 2.06469 2.15996 2.17320 2.21842 2.23976 2.25624 2.27945 2.29423 2.31874 2.33030 2.34096 2.34564 2.36220 2.36748 2.38472 2.38836 2.41957 2.43522 2.43990 2.44412 2.45346 2.45964 2.48284 2.49364 2.55922 2.57212 2.59209 2.59533 2.60318 2.62052 2.64343 2.68309 2.68827 2.70077 2.71300 2.71352 2.72368 2.73485 2.75133 2.75348 2.76287 2.76743 2.77774 2.78591 2.79859 2.81009 2.82198 2.82562 2.83845 2.84766 2.87859 2.88749 2.90432 2.93555 3.06380 3.07945 3.08154 3.08531 3.08654 3.09025 3.09366 3.10345 3.10779 3.11316 3.11399 3.12076 3.12236 3.12728 3.13239 3.13947 3.13996 3.14582 3.15289 3.15468 3.16179 3.16553 3.16956 3.17392 3.18028 3.18191 3.18467 3.20347 3.21950 3.24053 3.29100 3.30360 3.30464 3.31000 3.31462 3.32008 3.32450 3.33586 3.34194 3.35000 3.35731 3.35930 3.36443 3.39661 3.40855 3.69066 3.69823 3.69881 3.70738 3.71370 3.72595 3.73454 3.73514 3.74527 3.75950 3.76780 3.78444 3.79260 3.83448 3.87660 3.90277 3.91119 3.91622 3.92046 3.92147 3.92418 3.93156 3.94294 3.95004 3.96163 3.96643 3.97306 3.98866 3.99812 4.01911 5.00447 5.01144 5.01613 5.02058 5.02290 5.02972 5.04317 5.05610 5.06263 5.07259 5.07861 5.08549 5.09793 5.11452 5.20442 5.36827 5.38371 5.39283 5.40094 5.41251 5.41976 5.42510 5.44223 5.45243 5.46594 5.48431 5.49350 5.54439 5.54869 5.60187 5.65571 5.66566 5.66701 5.67263 5.67573 5.67850 5.68057 5.69327 5.71454 5.73030 5.74350 5.77272 5.79108 5.80934 5.83731 49.88328 49.88610 49.89673 49.90142 49.90383 49.91610 49.92786 49.93454 49.93693 49.93997 49.95525 49.96089 49.97000 49.97463 49.99974 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 -0.781760 0.415910 0.386519 -0.695288 0.302765 -0.760794 0.348163 0.393445 0.401550 -0.793536 0.362603 -0.712295 0.315336 -0.828717 0.418273 0.450207 -0.724463 0.312098 0.414396 -0.869346 0.391929 0.459473 -0.813609 0.421881 0.386282 -0.739556 0.379105 0.347425 -0.794687 0.350862 0.432148 -0.829911 0.448769 0.398057 -0.738093 0.404919 0.353967 -0.767857 0.341975 0.438819 -0.732404 0.306685 0.385625 0.420511 0.392620 -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 -0.003515 0.000923 -0.011081 -0.015023 -0.010440 0.039763 0.002031 -0.017945 -0.005446 -0.013026 -0.011678 0.016915 0.020793 0.012937 -0.005209 0.00000 5.35699732e-01 1.85153590e-01 -4.91029390e-01 1.70226501e+02 -3.51356988e-01 1.69912910e+02 -9.72575412e-01 1.84086976e+00 1.64615613e+02 -7.8007 -0.0007 0.0007 0.0011 4.7784 8.1314 19.6977 20.2974 37.5118 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 19.2856 20.0029 37.4828 39.8706 43.8007 49.0220 51.7970 56.3499 59.0365 64.2415 66.6042 68.4201 78.0905 80.1415 87.3674 107.4712 122.3228 127.7677 132.7260 143.1528 153.8808 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Gaussian 16 19-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/CONF272/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/ CONF272 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 1450.4386885809 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) -0.0501035170 PCM SMD-Coulomb. 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2.465116 2.454518 4.163641 5.048737 3.653166 0.979266 0.000000 6.304121 2.163296 4.591753 5.092070 5.615399 2.994265 2.278321 4.856368 2.795149 3.036686 3.626924 5.357743 6.119101 3.487268 3.580723 3.157239 4.552074 4.648455 4.945916 4.254655 4.224988 3.668245 1.933459 2.837397 2.256005 6.317147 6.312994 5.430892 3.149086 3.824024 3.777111 4.674267 5.385478 4.032528 0.973695 1.547985 0.000000 2.823911 6.552591 2.964893 8.027128 7.931127 4.971387 4.584371 7.458989 5.858460 6.508586 7.225446 2.730880 3.182567 3.822297 3.660203 4.793477 2.773757 3.194933 1.793966 4.276345 5.109448 4.387943 4.173668 3.536297 3.788935 4.307207 3.651486 4.075750 7.461624 8.270227 7.612966 6.603690 6.513573 6.507760 6.739157 6.929935 5.909892 0.000000 3.376129 7.495145 3.672568 8.938801 8.801722 5.831736 5.466544 8.374371 6.745797 7.436304 8.126279 3.223235 3.539493 4.722824 4.597766 5.699488 3.288743 3.723259 2.343249 5.162323 6.010180 5.290862 5.020986 4.314136 4.687515 4.901135 4.230275 4.784449 8.387085 9.176447 8.544448 7.508833 7.366493 7.435124 7.665838 7.869697 6.815483 0.965531 0.000000 3.118923 6.140385 2.117074 8.100410 8.113964 5.234161 4.709314 7.460375 6.044577 6.033477 6.662555 1.752830 2.241272 3.312448 3.394367 4.275443 3.113043 3.714223 2.229546 4.422849 5.132634 4.598067 3.943864 3.451335 3.429326 3.879930 3.419746 3.540291 7.523248 8.374075 7.681451 6.429278 6.303584 6.216206 6.469473 6.782422 5.662531 0.987593 1.558901 0.000000 4.327307 5.323960 5.288500 5.191460 5.332808 6.512254 6.542079 4.244716 6.567570 4.520864 4.958287 6.019875 5.770055 4.193156 3.892014 4.090539 7.967057 7.995902 7.412176 3.924951 3.370507 4.831605 6.791564 7.183540 5.924323 2.762472 3.151518 3.047796 6.784059 7.662913 6.160515 2.757174 1.775721 3.178432 6.747743 6.675876 6.775855 6.558508 7.272275 6.303181 0.000000 4.251582 6.049715 5.882531 5.276754 5.253520 6.727231 6.876088 4.400919 6.811454 5.314789 5.820686 6.566002 6.308456 4.831109 4.380341 4.832658 8.251951 8.195999 7.666187 4.047548 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3.315671 6.960361 6.769657 4.779630 4.657580 6.329617 5.561296 6.061955 6.843794 3.464759 3.612253 3.518161 3.027551 4.426840 3.996101 4.079919 3.128006 3.155346 3.948084 3.609032 4.754526 4.374258 4.162145 3.161619 2.270931 3.213944 7.009845 7.862192 6.923188 5.443959 5.208377 5.575790 6.749629 6.772092 6.091945 1.849772 2.421071 2.236625 5.074740 5.112428 1.544859 4.285597 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:-2.3327,1.3995,-1.9224;1.9325,-.4024,2.2521;-2.5341,.0558,1.6088;4.0714,.8016,-1.4102;3.8451,.8641,-2.3464;.986,-2.1554,-1.4358;.5323,-2.3463,-.5923;3.3727,1.3094,-.9428;1.9344,-2.0999,-1.1983;1.6562,.539,2.3802;1.8611,.7672,3.2949;-3.4951,-.1211,1.6879;-3.8931,.7468,1.8311;-.8224,.3315,1.1984;-.5372,.3932,.2612;-.0043,.475,1.7227;-2.4323,-3.2421,-.8172;-1.9101,-3.3189,-1.6256;-2.9308,-2.4008,-.9168;.2611,.5083,-1.4128;.9953,1.0074,-.9961;.5599,-.4268,-1.4832;-.493,-2.4908,1.0231;-1.2103,-2.8249,.4396;-.7,-1.5439,1.1522;-2.015,2.8618,.4426;-2.2266,2.4474,-.4232;-1.6601,2.1093,.9494;3.6173,-1.7647,-.5964;4.3549,-2.3269,-.8624;3.8365,-.8514,-.9023;2.104,2.016,.0604;1.534,2.8186,.0614;1.9786,1.5799,.9279;2.2468,-2.0579,1.82;2.7748,-1.9847,.9985;1.3692,-2.3611,1.5267;-3.7763,-.8187,-.9374;-4.7027,-.8936,-1.199;-3.7843,-.5649,.017;.3798,4.1668,.0036;.3643,4.5211,-.8941;-1.4134,1.0795,-1.8226;-.5002,3.7386,.1261;-2.8835,.6432,-1.6357; 0.3182311 0.2490493 0.1894853 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= 1.11D-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= 522 518 518 522 522 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22563302950 -1147.22563303 1 1.143296619805e+03 -5.610920087021e+03 1.869994997669e+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. PT231.300S Fri Jul 19 00:15:23 2024 -19.13055 -19.12990 -19.12920 -19.12661 -19.12574 -19.12543 -19.12343 -19.12273 -19.11914 -19.11786 -19.11659 -19.11647 -19.11638 -19.11529 -19.11168 -1.03151 -1.02612 -1.02245 -1.01886 -1.01596 -1.01530 -1.01207 -1.01015 -1.00772 -1.00298 -1.00083 -0.99921 -0.99490 -0.99309 -0.98760 -0.54686 -0.54297 -0.54072 -0.53750 -0.53699 -0.53352 -0.53299 -0.53126 -0.53066 -0.53012 -0.52681 -0.52477 -0.52399 -0.51756 -0.51370 -0.44511 -0.43926 -0.43420 -0.42676 -0.41781 -0.41015 -0.40888 -0.40264 -0.39565 -0.39169 -0.39030 -0.38411 -0.37938 -0.37578 -0.36622 -0.33158 -0.33086 -0.33015 -0.32759 -0.32609 -0.32530 -0.32418 -0.32343 -0.32248 -0.32094 -0.31828 -0.31743 -0.31497 -0.31367 -0.31135 -0.00248 0.02281 0.03079 0.04282 0.05218 0.06155 0.06751 0.07339 0.08226 0.09584 0.09769 0.10234 0.10482 0.11382 0.11906 0.12372 0.12905 0.13442 0.13594 0.14271 0.14579 0.14847 0.14986 0.15625 0.16315 0.16537 0.17211 0.17650 0.17887 0.18069 0.18396 0.18592 0.19071 0.19522 0.20051 0.20355 0.20739 0.20995 0.21741 0.22034 0.22218 0.22490 0.22638 0.23343 0.23883 0.24197 0.24392 0.24536 0.25344 0.25837 0.25959 0.26337 0.26819 0.26901 0.26996 0.27411 0.27720 0.28023 0.28180 0.28605 0.28943 0.28959 0.29089 0.29457 0.29850 0.30243 0.30675 0.30919 0.31955 0.33128 0.33523 0.34946 0.34982 0.36454 0.38512 0.39464 0.40351 0.41578 0.42644 0.43110 0.43855 0.45274 0.45837 0.46854 0.48005 0.50144 0.50786 0.51133 0.51926 0.53006 0.53132 0.54001 0.54423 0.54855 0.55175 0.55419 0.56179 0.56875 0.57439 0.58461 0.58786 0.59277 0.60300 0.61050 0.61573 0.62073 0.62945 0.63912 0.64909 0.65257 0.66231 0.66629 0.67328 0.67757 0.68233 0.70124 0.70687 0.71925 0.72466 0.76631 0.94277 0.94483 0.95281 0.95780 0.96818 0.97185 0.98196 0.98871 0.99343 0.99964 1.00790 1.01190 1.01754 1.02301 1.03815 1.04040 1.04790 1.05060 1.05590 1.05830 1.06224 1.06681 1.06936 1.07455 1.07850 1.08305 1.08897 1.09501 1.09847 1.10057 1.10391 1.11119 1.11691 1.11924 1.12837 1.13696 1.14167 1.14659 1.15606 1.15857 1.16910 1.17490 1.19625 1.20501 1.22368 1.25096 1.25685 1.26823 1.28041 1.28859 1.29486 1.29878 1.30084 1.31705 1.32102 1.32495 1.33070 1.33279 1.33863 1.34709 1.35347 1.36006 1.36706 1.36792 1.38355 1.39171 1.39362 1.40609 1.41031 1.41341 1.42301 1.43123 1.44048 1.45287 1.45911 1.46035 1.46532 1.47579 1.48429 1.49906 1.50658 1.52568 1.53390 1.53654 1.54761 1.55231 1.56027 1.57030 1.58415 1.59488 1.60040 1.60919 1.62465 1.63503 1.63884 1.64787 1.65202 1.66216 1.67204 1.67675 1.68666 1.69923 1.70708 1.71333 1.73000 1.73351 1.74990 1.75634 1.76273 1.76903 1.77697 1.78009 1.79302 1.80032 1.80838 1.82216 1.83158 1.84694 1.86004 1.88153 2.01954 2.02415 2.03219 2.03746 2.05107 2.05810 2.06470 2.15996 2.17320 2.21842 2.23976 2.25624 2.27945 2.29423 2.31874 2.33030 2.34096 2.34564 2.36220 2.36748 2.38472 2.38836 2.41957 2.43522 2.43990 2.44412 2.45346 2.45964 2.48284 2.49364 2.55922 2.57212 2.59209 2.59533 2.60318 2.62052 2.64343 2.68309 2.68827 2.70077 2.71300 2.71352 2.72368 2.73485 2.75133 2.75348 2.76287 2.76743 2.77774 2.78591 2.79859 2.81009 2.82198 2.82562 2.83845 2.84766 2.87859 2.88749 2.90432 2.93555 3.06380 3.07945 3.08154 3.08531 3.08654 3.09025 3.09366 3.10345 3.10779 3.11316 3.11399 3.12076 3.12236 3.12728 3.13239 3.13947 3.13996 3.14582 3.15289 3.15468 3.16179 3.16553 3.16956 3.17392 3.18028 3.18191 3.18467 3.20347 3.21950 3.24053 3.29100 3.30360 3.30464 3.31000 3.31462 3.32008 3.32450 3.33586 3.34195 3.35000 3.35731 3.35930 3.36442 3.39661 3.40855 3.69066 3.69823 3.69881 3.70738 3.71370 3.72595 3.73454 3.73514 3.74527 3.75950 3.76780 3.78444 3.79260 3.83447 3.87660 3.90277 3.91119 3.91622 3.92046 3.92147 3.92418 3.93156 3.94294 3.95004 3.96163 3.96643 3.97306 3.98866 3.99812 4.01911 5.00447 5.01144 5.01613 5.02058 5.02290 5.02972 5.04317 5.05610 5.06263 5.07259 5.07862 5.08549 5.09793 5.11452 5.20442 5.36827 5.38371 5.39283 5.40094 5.41251 5.41976 5.42510 5.44223 5.45243 5.46594 5.48431 5.49350 5.54439 5.54869 5.60187 5.65571 5.66566 5.66701 5.67263 5.67573 5.67850 5.68058 5.69327 5.71454 5.73030 5.74350 5.77272 5.79108 5.80934 5.83731 49.88328 49.88610 49.89673 49.90142 49.90383 49.91610 49.92786 49.93454 49.93693 49.93997 49.95525 49.96089 49.97000 49.97463 49.99974 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 -0.781758 0.415910 0.386518 -0.695289 0.302766 -0.760795 0.348164 0.393446 0.401551 -0.793536 0.362604 -0.712294 0.315336 -0.828719 0.418274 0.450208 -0.724464 0.312099 0.414396 -0.869347 0.391929 0.459473 -0.813608 0.421881 0.386282 -0.739554 0.379104 0.347424 -0.794685 0.350861 0.432147 -0.829911 0.448769 0.398057 -0.738094 0.404919 0.353967 -0.767855 0.341974 0.438818 -0.732405 0.306685 0.385624 0.420511 0.392619 -0.00000 1.3616 0.4706 -1.2481 1.9061 -91.4371 -132.7229 -102.2149 -6.1632 -4.8852 9.5586 17.3545 -23.9313 6.5767 -6.1632 -4.8852 9.5586 -83.9321 0.9860 30.3119 54.1932 -51.5440 -50.1590 45.1288 32.0404 -63.9331 -10.7869 -3084.2175 -3088.2463 -1082.1429 -281.5410 -8.6684 -99.1889 -125.5649 -22.5669 120.2490 -1172.9549 -737.7737 -665.3198 183.2187 -59.2654 98.5247 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CABRERA LAMSABHI 19-Jul-2024 0 Wavefunction 15-agua/ CONF272 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.225633 RMSD=9.481e-09 Dipole=0.4788439,-0.4503089,0.3609649 Quadrupole=-13.990988,8.4943144,5.4966736,-9.5338693,-5.745255,-8.0751881 PG=C01 [X(H30O15)] 0 2.3215586494 0.7458310685 -2.2533542421 0 -1.8331074363 0.2514526238 2.3682784721 0 -1.0975080442 2.2451674464 -1.6390639303 0 1.5939194079 -2.3351744975 3.3689032063 0 2.2863409665 -2.7803555709 2.864854838 0 -0.5460660908 -2.7030633422 -0.3119628523 0 -1.2728309256 -2.0727053013 -0.4802446188 0 1.6290703035 -1.3970874945 3.0802462343 0 -0.6622912872 -2.9688806708 0.623341182 0 -1.2464166382 1.0412252689 2.4738320199 0 -1.7147774868 1.6614161887 3.0454882176 0 -1.2885822974 2.6422854111 -2.5147989202 0 -0.7663681329 3.4541312586 -2.534825551 0 -0.5986871841 1.343586541 -0.1855369311 0 0.0984314258 0.6546595708 -0.2398840923 0 -0.8515775406 1.3744985452 0.7630644589 0 -1.7890574935 -1.3584496977 -3.4577003117 0 -1.278843283 -2.163488752 -3.3034790281 0 -1.1184985786 -0.6685059393 -3.6591432373 0 1.349844901 -0.7097243829 -0.0811615411 0 1.4268860737 -0.4886128719 0.8712730719 0 0.7279109969 -1.4698540837 -0.1447888521 0 -2.5068180166 -0.6556825148 -0.8687157218 0 -2.3492501745 -0.8887944884 -1.8107613657 0 -1.9162578043 0.1051958005 -0.7000116287 0 1.7371040833 2.9853399732 -0.6799428225 0 2.0373385014 2.2849802993 -1.3007374603 0 0.8468501665 2.6750165029 -0.4347287595 0 -0.8230216516 -3.1814013565 2.4221424137 0 -1.0367416265 -4.0442865482 2.7973748345 0 0.0489405224 -2.9178784853 2.8041618823 0 1.4306018166 0.271423598 2.5400612251 0 2.002786437 1.0350262529 2.2980679793 0 0.5136117474 0.6107045563 2.5898664741 0 -2.722846187 -1.1864624588 1.9597975917 0 -2.0955030073 -1.9104014999 2.1630601427 0 -2.7457446757 -1.1414422759 0.987413549 0 0.0275347002 0.6906421729 -3.8992230559 0 0.1466477073 0.9188773691 -4.8297987542 0 -0.4518319442 1.4525327718 -3.4929343312 0 3.0033921554 2.3735320867 1.6977566537 0 3.881122065 2.0318684521 1.4869427153 0 2.0302612594 0.1764780999 -1.5128466385 0 2.602000243 2.6053909198 0.8271888304 0 1.5729334336 0.7238062155 -2.8832017634 Gaussian 16 19-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(H30O15)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3216,.7458,-2.2534;-1.8331,.2515,2.3683;-1.0975,2.2452,-1.6391;1.5939,-2.3352,3.3689;2.2863,-2.7804,2.8649;-.5461,-2.7031,-.312;-1.2728,-2.0727,-.4802;1.6291,-1.3971,3.0802;-.6623,-2.9689,.6233;-1.2464,1.0412,2.4738;-1.7148,1.6614,3.0455;-1.2886,2.6423,-2.5148;-.7664,3.4541,-2.5348;-.5987,1.3436,-.1855;.0984,.6547,-.2399;-.8516,1.3745,.7631;-1.7891,-1.3584,-3.4577;-1.2788,-2.1635,-3.3035;-1.1185,-.6685,-3.6591;1.3498,-.7097,-.0812;1.4269,-.4886,.8713;.7279,-1.4699,-.1448;-2.5068,-.6557,-.8687;-2.3493,-.8888,-1.8108;-1.9163,.1052,-.7;1.7371,2.9853,-.6799;2.0373,2.285,-1.3007;.8468,2.675,-.4347;-.823,-3.1814,2.4221;-1.0367,-4.0443,2.7974;.0489,-2.9179,2.8042;1.4306,.2714,2.5401;2.0028,1.035,2.2981;.5136,.6107,2.5899;-2.7228,-1.1865,1.9598;-2.0955,-1.9104,2.1631;-2.7457,-1.1414,.9874;.0275,.6906,-3.8992;.1466,.9189,-4.8298;-.4518,1.4525,-3.4929;3.0034,2.3735,1.6978;3.8811,2.0319,1.4869;2.0303,.1765,-1.5128;2.602,2.6054,.8272;1.5729,.7238,-2.8832; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF272/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/ CONF272 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 1450.4386885809 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) -0.0501035170 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.234192 0.000000 3.783567 4.535945 0.000000 6.452273 4.408674 7.300894 0.000000 6.215408 5.138901 7.549278 0.965245 0.000000 4.887448 4.191579 5.152696 4.273600 4.256839 0.000000 4.899765 3.718831 4.474106 4.806567 4.935399 0.976656 0.000000 5.789554 3.900161 6.555314 0.982123 1.546554 4.236021 4.642692 0.000000 5.565772 3.845278 5.700367 3.609734 3.708687 0.979265 1.547188 3.709077 0.000000 5.929924 0.989489 4.288072 4.502081 5.218980 4.719199 4.292299 3.818577 4.454938 0.000000 6.723692 1.568634 4.760968 5.198539 5.980879 5.629125 5.154587 4.531773 5.330495 0.964774 0.000000 4.086320 5.464159 0.980369 8.228115 8.433611 5.828942 5.135250 7.492247 6.459516 5.239428 5.662203 0.000000 4.116966 5.952773 1.540661 8.598897 8.794567 6.549862 5.918085 7.797530 7.158207 5.580252 5.937441 0.965506 0.000000 3.627811 3.039494 1.781688 5.565505 5.885166 4.048966 3.494620 4.810357 4.388132 2.753765 3.433103 2.754639 3.162542 0.000000 3.000778 3.270463 2.432630 4.919242 5.121102 3.419777 3.062132 4.192349 3.801829 3.053245 3.885223 3.324109 3.721784 0.981605 0.000000 4.422985 2.191197 2.566859 5.150973 5.614879 4.227947 3.688697 4.382309 4.349747 1.787091 2.457009 3.541560 3.899771 0.982219 1.557752 0.000000 4.772380 6.044481 4.095331 7.681213 7.655416 3.639873 3.105140 7.377658 4.529679 6.421524 7.170535 4.140703 5.005849 4.407384 4.239052 5.114952 0.000000 4.746556 6.189344 4.715868 7.266562 7.151182 3.126863 2.824700 7.056577 4.055701 6.606706 7.424912 4.870069 5.693076 4.741704 4.384571 5.407096 0.965500 0.000000 3.976253 6.138958 3.545512 7.715467 7.656069 3.958626 3.478648 7.314324 4.882573 6.368118 7.122933 3.507106 4.287683 4.047797 3.863032 4.878630 0.982981 1.545051 0.000000 2.789496 4.129746 4.141012 3.821597 3.720692 2.760643 2.982518 3.247296 3.106252 4.041583 4.978971 4.911197 5.276032 2.832624 1.858164 3.146897 4.655595 4.405311 4.346996 0.000000 3.476721 3.662824 4.488643 3.110602 3.156757 3.193177 3.409460 2.397033 3.252362 3.472052 4.384049 5.351801 5.653061 2.928609 2.075219 2.945215 5.462501 5.249260 5.199617 0.980794 0.000000 3.448916 3.979600 4.400727 3.720858 3.633741 1.780946 2.116348 3.349363 2.183980 4.130456 5.094060 5.156829 5.673692 3.110783 2.217847 3.377769 4.162082 3.805984 4.049947 0.984199 1.576002 0.000000 5.214852 3.428544 3.315799 6.131407 6.436471 2.888995 1.918746 5.766243 3.313518 3.954837 4.617063 3.882046 4.763996 2.846888 2.983245 3.086124 2.777031 3.116003 3.116742 3.936624 4.304591 3.413271 0.000000 4.968334 4.362447 3.379061 6.668548 6.850408 2.964699 2.081009 6.325136 3.619039 4.826899 5.521711 3.753560 4.678759 3.269457 3.292575 3.740334 1.801888 2.235805 2.231545 4.087406 4.648942 3.547114 0.983168 0.000000 4.558769 3.072899 2.476217 5.901934 6.220652 3.148702 2.281567 5.395976 3.574023 3.376110 4.060934 3.181863 3.988002 1.879970 2.138364 2.210264 3.124626 3.511591 3.160932 3.422645 3.741411 3.127408 0.977833 1.552180 0.000000 2.798680 5.432514 3.082660 6.687416 6.790471 6.140538 5.889262 5.775497 6.550450 4.756813 5.248533 3.555160 3.150830 2.897536 2.882875 3.373181 6.246460 6.518383 5.511868 3.763245 3.817179 4.599306 5.594958 5.743340 4.652170 0.000000 1.832277 5.707650 3.153302 6.583919 6.562910 5.703704 5.533521 5.737362 6.212337 5.155322 5.775542 3.558562 3.278820 3.013059 2.746401 3.665255 5.706871 5.898891 4.923867 3.305793 3.575346 4.141207 5.429871 5.438302 4.554476 0.982868 0.000000 3.033796 4.573039 2.327170 6.334646 6.536090 5.556890 5.199614 5.435894 5.937221 3.938371 4.438607 2.981247 2.760417 1.981005 2.163316 2.451675 5.688165 6.013271 5.043668 3.440129 3.471402 4.156701 4.746471 4.980891 3.782740 0.974157 1.522945 0.000000 6.868174 3.578779 6.783538 2.730212 3.166223 2.789416 3.139329 3.103165 1.818429 4.244115 4.963534 7.648886 8.282816 5.227412 4.759288 4.848668 6.231286 5.833238 6.586652 4.134860 3.836455 3.453103 4.477072 5.050039 4.663125 7.362464 7.205749 6.726650 0.000000 7.728730 4.389954 7.696942 3.188744 3.555974 3.421640 3.832187 3.767523 2.454207 5.100105 5.751203 8.543586 9.204984 6.174045 5.709085 5.791022 6.848771 6.388774 7.286234 5.010097 4.735203 4.289292 5.204227 5.737136 5.497587 8.318750 8.142734 7.690478 0.964907 0.000000 6.645753 3.711706 6.907506 1.745118 2.242444 3.179687 3.639880 2.210393 2.294435 4.178704 4.913133 7.809977 8.352965 5.245742 4.693793 4.837511 6.709767 6.295664 6.942399 3.859195 3.396487 3.354711 5.013927 5.582653 5.027943 7.059523 6.919080 6.512108 0.987776 1.564464 0.000000 4.898540 3.268288 5.268025 2.740074 3.186085 4.570430 4.682493 1.764970 4.307388 2.786289 3.475766 6.210198 6.380500 3.563205 3.106388 3.095615 6.999703 6.885990 6.768421 2.799997 1.833718 3.276315 5.289855 5.879034 4.661242 4.222288 4.378844 3.868772 4.124891 4.977886 3.485740 0.000000 4.571728 3.915737 5.155315 3.559791 3.867659 5.223239 5.301574 2.581984 5.092997 3.253959 3.843343 6.048147 6.072656 3.609871 3.195692 3.258661 7.296278 7.237190 6.937781 3.021791 2.165382 3.723880 5.763987 6.286795 5.021153 3.569714 3.809853 3.390271 5.077287 5.940325 4.438367 0.984401 0.000000 5.171433 2.384377 4.811552 3.232981 3.836336 4.530407 4.451702 2.348606 4.250106 1.815630 2.505455 5.782113 5.998824 3.078504 2.860384 2.405063 6.764090 6.755780 6.584093 3.094707 2.235203 3.442817 4.763247 5.459854 4.121056 4.222260 4.501304 3.677038 4.024275 4.910763 3.565493 0.979011 1.575702 0.000000 6.850579 1.739566 5.231597 4.683971 5.334002 3.492756 2.973513 4.498772 3.034636 2.721519 3.210193 6.061224 6.750152 3.938992 4.023424 3.390035 5.500075 5.544529 5.866405 4.580350 4.346511 4.051829 2.885980 3.800697 3.064890 6.653069 6.733599 5.778192 2.793363 3.422228 3.375434 4.439963 5.232690 3.755191 0.000000 6.787542 2.187368 5.720218 3.904655 4.522156 3.025691 2.773120 3.870035 2.354827 3.087009 3.698853 6.577267 7.253616 4.283083 4.143311 3.781257 5.656104 5.532995 6.032818 4.283524 4.012159 3.673134 3.306836 4.110879 3.505986 6.836653 6.832240 6.035893 1.817078 2.465116 2.454518 4.163641 5.048737 3.653166 0.979266 0.000000 6.304121 2.163296 4.591753 5.092070 5.615399 2.994265 2.278321 4.856368 2.795149 3.036686 3.626924 5.357743 6.119101 3.487268 3.580723 3.157239 4.552074 4.648455 4.945916 4.254655 4.224988 3.668245 1.933459 2.837397 2.256005 6.317147 6.312994 5.430892 3.149086 3.824024 3.777111 4.674267 5.385478 4.032528 0.973695 1.547985 0.000000 2.823911 6.552591 2.964893 8.027128 7.931127 4.971387 4.584371 7.458989 5.858460 6.508586 7.225446 2.730880 3.182567 3.822297 3.660203 4.793477 2.773757 3.194933 1.793966 4.276345 5.109448 4.387943 4.173668 3.536297 3.788935 4.307207 3.651486 4.075750 7.461624 8.270227 7.612966 6.603690 6.513573 6.507760 6.739157 6.929935 5.909892 0.000000 3.376129 7.495145 3.672568 8.938801 8.801722 5.831736 5.466544 8.374371 6.745797 7.436304 8.126279 3.223235 3.539493 4.722824 4.597766 5.699488 3.288743 3.723259 2.343249 5.162323 6.010180 5.290862 5.020986 4.314136 4.687515 4.901135 4.230275 4.784449 8.387085 9.176447 8.544448 7.508833 7.366493 7.435124 7.665838 7.869697 6.815483 0.965531 0.000000 3.118923 6.140385 2.117074 8.100410 8.113964 5.234161 4.709314 7.460375 6.044577 6.033477 6.662555 1.752830 2.241272 3.312448 3.394367 4.275443 3.113043 3.714223 2.229546 4.422849 5.132634 4.598067 3.943864 3.451335 3.429326 3.879930 3.419746 3.540291 7.523248 8.374075 7.681451 6.429278 6.303584 6.216206 6.469473 6.782422 5.662531 0.987593 1.558901 0.000000 4.327307 5.323960 5.288500 5.191460 5.332808 6.512254 6.542079 4.244716 6.567570 4.520864 4.958287 6.019875 5.770055 4.193156 3.892014 4.090539 7.967057 7.995902 7.412176 3.924951 3.370507 4.831605 6.791564 7.183540 5.924323 2.762472 3.151518 3.047796 6.784059 7.662913 6.160515 2.757174 1.775721 3.178432 6.747743 6.675876 6.775855 6.558508 7.272275 6.303181 0.000000 4.251582 6.049715 5.882531 5.276754 5.253520 6.727231 6.876088 4.400919 6.811454 5.314789 5.820686 6.566002 6.308456 4.831109 4.380341 4.832658 8.251951 8.195999 7.666187 4.047548 3.571435 4.986717 7.319688 7.630378 6.488794 3.193950 3.351830 3.648735 7.083908 7.926050 6.396927 3.195821 2.275909 3.817889 7.361633 7.191570 7.364428 6.757204 7.422013 6.626409 0.965187 0.000000 0.978452 5.476712 3.752112 5.507293 5.288924 4.046152 4.127410 4.871711 4.659015 5.232400 6.083484 4.254273 4.428158 3.167848 2.362426 3.862644 4.552544 4.430799 3.903239 1.816052 2.547633 2.505615 4.657519 4.517043 4.029987 2.944380 2.119156 2.967405 5.907683 6.767523 5.668971 4.098130 3.906524 4.395570 6.042259 5.906715 5.549635 3.157542 3.886043 3.421966 4.010237 3.983327 0.000000 3.609204 5.252253 4.460776 5.646745 5.766974 6.275960 6.213556 4.694965 6.462945 4.468597 4.944341 5.129023 4.834191 3.586386 3.348411 3.666934 7.304361 7.407130 6.684885 3.658276 3.309939 4.589616 6.293704 6.609311 5.384977 1.778722 2.224764 2.162830 6.910978 7.832004 6.397894 3.123061 2.233515 3.383367 6.634376 6.651577 6.531677 5.712539 6.393324 5.414650 0.986287 1.549308 3.420858 0.000000 0.978587 6.277123 3.315671 6.960361 6.769657 4.779630 4.657580 6.329617 5.561296 6.061955 6.843794 3.464759 3.612253 3.518161 3.027551 4.426840 3.996101 4.079919 3.128006 3.155346 3.948084 3.609032 4.754526 4.374258 4.162145 3.161619 2.270931 3.213944 7.009845 7.862192 6.923188 5.443959 5.208377 5.575790 6.749629 6.772092 6.091945 1.849772 2.421071 2.236625 5.074740 5.112428 1.544859 4.285597 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:-2.3327,1.3995,-1.9224;1.9325,-.4024,2.2521;-2.5341,.0558,1.6088;4.0714,.8016,-1.4102;3.8451,.8641,-2.3464;.986,-2.1554,-1.4358;.5323,-2.3463,-.5923;3.3727,1.3094,-.9428;1.9344,-2.0999,-1.1983;1.6562,.539,2.3802;1.8611,.7672,3.2949;-3.4951,-.1211,1.6879;-3.8931,.7468,1.8311;-.8224,.3315,1.1984;-.5372,.3932,.2612;-.0043,.475,1.7227;-2.4323,-3.2421,-.8172;-1.9101,-3.3189,-1.6256;-2.9308,-2.4008,-.9168;.2611,.5083,-1.4128;.9953,1.0074,-.9961;.5599,-.4268,-1.4832;-.493,-2.4908,1.0231;-1.2103,-2.8249,.4396;-.7,-1.5439,1.1522;-2.015,2.8618,.4426;-2.2266,2.4474,-.4232;-1.6601,2.1093,.9494;3.6173,-1.7647,-.5964;4.3549,-2.3269,-.8624;3.8365,-.8514,-.9023;2.104,2.016,.0604;1.534,2.8186,.0614;1.9786,1.5799,.9279;2.2468,-2.0579,1.82;2.7748,-1.9847,.9985;1.3692,-2.3611,1.5267;-3.7763,-.8187,-.9374;-4.7027,-.8936,-1.199;-3.7843,-.5649,.017;.3798,4.1668,.0036;.3643,4.5211,-.8941;-1.4134,1.0795,-1.8226;-.5002,3.7386,.1261;-2.8835,.6432,-1.6357; 0.3182311 0.2490493 0.1894853 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= 1.11D-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= 522 518 518 522 522 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22563302950 -1147.22563303 1 1.143296619805e+03 -5.610920087021e+03 1.869994997669e+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. PT18079.500S Fri Jul 19 00:35:34 2024 -19.13055 -19.12990 -19.12920 -19.12661 -19.12574 -19.12543 -19.12343 -19.12273 -19.11914 -19.11786 -19.11659 -19.11647 -19.11638 -19.11529 -19.11168 -1.03151 -1.02612 -1.02245 -1.01886 -1.01596 -1.01530 -1.01207 -1.01015 -1.00772 -1.00298 -1.00083 -0.99921 -0.99490 -0.99309 -0.98760 -0.54686 -0.54297 -0.54072 -0.53750 -0.53699 -0.53352 -0.53299 -0.53126 -0.53066 -0.53012 -0.52681 -0.52477 -0.52399 -0.51756 -0.51370 -0.44511 -0.43926 -0.43420 -0.42676 -0.41781 -0.41015 -0.40888 -0.40264 -0.39565 -0.39169 -0.39030 -0.38411 -0.37938 -0.37578 -0.36622 -0.33158 -0.33086 -0.33015 -0.32759 -0.32609 -0.32530 -0.32418 -0.32343 -0.32248 -0.32094 -0.31828 -0.31743 -0.31497 -0.31367 -0.31135 -0.00248 0.02281 0.03079 0.04282 0.05218 0.06155 0.06751 0.07339 0.08226 0.09584 0.09769 0.10234 0.10482 0.11382 0.11906 0.12372 0.12905 0.13442 0.13594 0.14271 0.14579 0.14847 0.14986 0.15625 0.16315 0.16537 0.17211 0.17650 0.17887 0.18069 0.18396 0.18592 0.19071 0.19522 0.20051 0.20355 0.20739 0.20995 0.21741 0.22034 0.22218 0.22490 0.22638 0.23343 0.23883 0.24197 0.24392 0.24536 0.25344 0.25837 0.25959 0.26337 0.26819 0.26901 0.26996 0.27411 0.27720 0.28023 0.28180 0.28605 0.28943 0.28959 0.29089 0.29457 0.29850 0.30243 0.30675 0.30919 0.31955 0.33128 0.33523 0.34946 0.34982 0.36454 0.38512 0.39464 0.40351 0.41578 0.42644 0.43110 0.43855 0.45274 0.45837 0.46854 0.48005 0.50144 0.50786 0.51133 0.51926 0.53006 0.53132 0.54001 0.54423 0.54855 0.55175 0.55419 0.56179 0.56875 0.57439 0.58461 0.58786 0.59277 0.60300 0.61050 0.61573 0.62073 0.62945 0.63912 0.64909 0.65257 0.66231 0.66629 0.67328 0.67757 0.68233 0.70124 0.70687 0.71925 0.72466 0.76631 0.94277 0.94483 0.95281 0.95780 0.96818 0.97185 0.98196 0.98871 0.99343 0.99964 1.00790 1.01190 1.01754 1.02301 1.03815 1.04040 1.04790 1.05060 1.05590 1.05830 1.06224 1.06681 1.06936 1.07455 1.07850 1.08305 1.08897 1.09501 1.09847 1.10057 1.10391 1.11119 1.11691 1.11924 1.12837 1.13696 1.14167 1.14659 1.15606 1.15857 1.16910 1.17490 1.19625 1.20501 1.22368 1.25096 1.25685 1.26823 1.28041 1.28859 1.29486 1.29878 1.30084 1.31705 1.32102 1.32495 1.33070 1.33279 1.33863 1.34709 1.35347 1.36006 1.36706 1.36792 1.38355 1.39171 1.39362 1.40609 1.41031 1.41341 1.42301 1.43123 1.44048 1.45287 1.45911 1.46035 1.46532 1.47579 1.48429 1.49906 1.50658 1.52568 1.53390 1.53654 1.54761 1.55231 1.56027 1.57030 1.58415 1.59488 1.60040 1.60919 1.62465 1.63503 1.63884 1.64787 1.65202 1.66216 1.67204 1.67675 1.68666 1.69923 1.70708 1.71333 1.73000 1.73351 1.74990 1.75634 1.76273 1.76903 1.77697 1.78009 1.79302 1.80032 1.80838 1.82216 1.83158 1.84694 1.86004 1.88153 2.01954 2.02415 2.03219 2.03746 2.05107 2.05810 2.06470 2.15996 2.17320 2.21842 2.23976 2.25624 2.27945 2.29423 2.31874 2.33030 2.34096 2.34564 2.36220 2.36748 2.38472 2.38836 2.41957 2.43522 2.43990 2.44412 2.45346 2.45964 2.48284 2.49364 2.55922 2.57212 2.59209 2.59533 2.60318 2.62052 2.64343 2.68309 2.68827 2.70077 2.71300 2.71352 2.72368 2.73485 2.75133 2.75348 2.76287 2.76743 2.77774 2.78591 2.79859 2.81009 2.82198 2.82562 2.83845 2.84766 2.87859 2.88749 2.90432 2.93555 3.06380 3.07945 3.08154 3.08531 3.08654 3.09025 3.09366 3.10345 3.10779 3.11316 3.11399 3.12076 3.12236 3.12728 3.13239 3.13947 3.13996 3.14582 3.15289 3.15468 3.16179 3.16553 3.16956 3.17392 3.18028 3.18191 3.18467 3.20347 3.21950 3.24053 3.29100 3.30360 3.30464 3.31000 3.31462 3.32008 3.32450 3.33586 3.34195 3.35000 3.35731 3.35930 3.36442 3.39661 3.40855 3.69066 3.69823 3.69881 3.70738 3.71370 3.72595 3.73454 3.73514 3.74527 3.75950 3.76780 3.78444 3.79260 3.83447 3.87660 3.90277 3.91119 3.91622 3.92046 3.92147 3.92418 3.93156 3.94294 3.95004 3.96163 3.96643 3.97306 3.98866 3.99812 4.01911 5.00447 5.01144 5.01613 5.02058 5.02290 5.02972 5.04317 5.05610 5.06263 5.07259 5.07862 5.08549 5.09793 5.11452 5.20442 5.36827 5.38371 5.39283 5.40094 5.41251 5.41976 5.42510 5.44223 5.45243 5.46594 5.48431 5.49350 5.54439 5.54869 5.60187 5.65571 5.66566 5.66701 5.67263 5.67573 5.67850 5.68058 5.69327 5.71454 5.73030 5.74350 5.77272 5.79108 5.80934 5.83731 49.88328 49.88610 49.89673 49.90142 49.90383 49.91610 49.92786 49.93454 49.93693 49.93997 49.95525 49.96089 49.97000 49.97463 49.99974 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 -0.781758 0.415910 0.386518 -0.695289 0.302766 -0.760795 0.348164 0.393446 0.401551 -0.793536 0.362604 -0.712294 0.315336 -0.828719 0.418274 0.450208 -0.724464 0.312099 0.414396 -0.869347 0.391929 0.459473 -0.813608 0.421881 0.386282 -0.739554 0.379104 0.347424 -0.794685 0.350861 0.432147 -0.829911 0.448769 0.398057 -0.738094 0.404919 0.353967 -0.767855 0.341974 0.438818 -0.732405 0.306685 0.385624 0.420511 0.392619 -0.00000 1.3616 0.4706 -1.2481 1.9061 -91.4371 -132.7229 -102.2149 -6.1632 -4.8852 9.5586 17.3545 -23.9313 6.5767 -6.1632 -4.8852 9.5586 -83.9321 0.9860 30.3119 54.1932 -51.5440 -50.1590 45.1288 32.0404 -63.9331 -10.7869 -3084.2175 -3088.2463 -1082.1429 -281.5410 -8.6684 -99.1889 -125.5649 -22.5669 120.2490 -1172.9549 -737.7737 -665.3198 183.2187 -59.2654 98.5247 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CABRERA LAMSABHI 19-Jul-2024 0 Wavefunction 15-agua/ CONF272water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.225633 RMSD=9.481e-09 Dipole=0.4788439,-0.4503089,0.3609649 Quadrupole=-13.990988,8.4943144,5.4966736,-9.5338693,-5.745255,-8.0751881 PG=C01 [X(H30O15)] 0 2.3215586494 0.7458310685 -2.2533542421 0 -1.8331074363 0.2514526238 2.3682784721 0 -1.0975080442 2.2451674464 -1.6390639303 0 1.5939194079 -2.3351744975 3.3689032063 0 2.2863409665 -2.7803555709 2.864854838 0 -0.5460660908 -2.7030633422 -0.3119628523 0 -1.2728309256 -2.0727053013 -0.4802446188 0 1.6290703035 -1.3970874945 3.0802462343 0 -0.6622912872 -2.9688806708 0.623341182 0 -1.2464166382 1.0412252689 2.4738320199 0 -1.7147774868 1.6614161887 3.0454882176 0 -1.2885822974 2.6422854111 -2.5147989202 0 -0.7663681329 3.4541312586 -2.534825551 0 -0.5986871841 1.343586541 -0.1855369311 0 0.0984314258 0.6546595708 -0.2398840923 0 -0.8515775406 1.3744985452 0.7630644589 0 -1.7890574935 -1.3584496977 -3.4577003117 0 -1.278843283 -2.163488752 -3.3034790281 0 -1.1184985786 -0.6685059393 -3.6591432373 0 1.349844901 -0.7097243829 -0.0811615411 0 1.4268860737 -0.4886128719 0.8712730719 0 0.7279109969 -1.4698540837 -0.1447888521 0 -2.5068180166 -0.6556825148 -0.8687157218 0 -2.3492501745 -0.8887944884 -1.8107613657 0 -1.9162578043 0.1051958005 -0.7000116287 0 1.7371040833 2.9853399732 -0.6799428225 0 2.0373385014 2.2849802993 -1.3007374603 0 0.8468501665 2.6750165029 -0.4347287595 0 -0.8230216516 -3.1814013565 2.4221424137 0 -1.0367416265 -4.0442865482 2.7973748345 0 0.0489405224 -2.9178784853 2.8041618823 0 1.4306018166 0.271423598 2.5400612251 0 2.002786437 1.0350262529 2.2980679793 0 0.5136117474 0.6107045563 2.5898664741 0 -2.722846187 -1.1864624588 1.9597975917 0 -2.0955030073 -1.9104014999 2.1630601427 0 -2.7457446757 -1.1414422759 0.987413549 0 0.0275347002 0.6906421729 -3.8992230559 0 0.1466477073 0.9188773691 -4.8297987542 0 -0.4518319442 1.4525327718 -3.4929343312 0 3.0033921554 2.3735320867 1.6977566537 0 3.881122065 2.0318684521 1.4869427153 0 2.0302612594 0.1764780999 -1.5128466385 0 2.602000243 2.6053909198 0.8271888304 0 1.5729334336 0.7238062155 -2.8832017634 Gaussian 16 19-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(H30O15)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3216,.7458,-2.2534;-1.8331,.2515,2.3683;-1.0975,2.2452,-1.6391;1.5939,-2.3352,3.3689;2.2863,-2.7804,2.8649;-.5461,-2.7031,-.312;-1.2728,-2.0727,-.4802;1.6291,-1.3971,3.0802;-.6623,-2.9689,.6233;-1.2464,1.0412,2.4738;-1.7148,1.6614,3.0455;-1.2886,2.6423,-2.5148;-.7664,3.4541,-2.5348;-.5987,1.3436,-.1855;.0984,.6547,-.2399;-.8516,1.3745,.7631;-1.7891,-1.3584,-3.4577;-1.2788,-2.1635,-3.3035;-1.1185,-.6685,-3.6591;1.3498,-.7097,-.0812;1.4269,-.4886,.8713;.7279,-1.4699,-.1448;-2.5068,-.6557,-.8687;-2.3493,-.8888,-1.8108;-1.9163,.1052,-.7;1.7371,2.9853,-.6799;2.0373,2.285,-1.3007;.8468,2.675,-.4347;-.823,-3.1814,2.4221;-1.0367,-4.0443,2.7974;.0489,-2.9179,2.8042;1.4306,.2714,2.5401;2.0028,1.035,2.2981;.5136,.6107,2.5899;-2.7228,-1.1865,1.9598;-2.0955,-1.9104,2.1631;-2.7457,-1.1414,.9874;.0275,.6906,-3.8992;.1466,.9189,-4.8298;-.4518,1.4525,-3.4929;3.0034,2.3735,1.6978;3.8811,2.0319,1.4869;2.0303,.1765,-1.5128;2.602,2.6054,.8272;1.5729,.7238,-2.8832; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF272/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/ CONF272 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 1450.4386885809 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) -0.0501035170 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.234192 0.000000 3.783567 4.535945 0.000000 6.452273 4.408674 7.300894 0.000000 6.215408 5.138901 7.549278 0.965245 0.000000 4.887448 4.191579 5.152696 4.273600 4.256839 0.000000 4.899765 3.718831 4.474106 4.806567 4.935399 0.976656 0.000000 5.789554 3.900161 6.555314 0.982123 1.546554 4.236021 4.642692 0.000000 5.565772 3.845278 5.700367 3.609734 3.708687 0.979265 1.547188 3.709077 0.000000 5.929924 0.989489 4.288072 4.502081 5.218980 4.719199 4.292299 3.818577 4.454938 0.000000 6.723692 1.568634 4.760968 5.198539 5.980879 5.629125 5.154587 4.531773 5.330495 0.964774 0.000000 4.086320 5.464159 0.980369 8.228115 8.433611 5.828942 5.135250 7.492247 6.459516 5.239428 5.662203 0.000000 4.116966 5.952773 1.540661 8.598897 8.794567 6.549862 5.918085 7.797530 7.158207 5.580252 5.937441 0.965506 0.000000 3.627811 3.039494 1.781688 5.565505 5.885166 4.048966 3.494620 4.810357 4.388132 2.753765 3.433103 2.754639 3.162542 0.000000 3.000778 3.270463 2.432630 4.919242 5.121102 3.419777 3.062132 4.192349 3.801829 3.053245 3.885223 3.324109 3.721784 0.981605 0.000000 4.422985 2.191197 2.566859 5.150973 5.614879 4.227947 3.688697 4.382309 4.349747 1.787091 2.457009 3.541560 3.899771 0.982219 1.557752 0.000000 4.772380 6.044481 4.095331 7.681213 7.655416 3.639873 3.105140 7.377658 4.529679 6.421524 7.170535 4.140703 5.005849 4.407384 4.239052 5.114952 0.000000 4.746556 6.189344 4.715868 7.266562 7.151182 3.126863 2.824700 7.056577 4.055701 6.606706 7.424912 4.870069 5.693076 4.741704 4.384571 5.407096 0.965500 0.000000 3.976253 6.138958 3.545512 7.715467 7.656069 3.958626 3.478648 7.314324 4.882573 6.368118 7.122933 3.507106 4.287683 4.047797 3.863032 4.878630 0.982981 1.545051 0.000000 2.789496 4.129746 4.141012 3.821597 3.720692 2.760643 2.982518 3.247296 3.106252 4.041583 4.978971 4.911197 5.276032 2.832624 1.858164 3.146897 4.655595 4.405311 4.346996 0.000000 3.476721 3.662824 4.488643 3.110602 3.156757 3.193177 3.409460 2.397033 3.252362 3.472052 4.384049 5.351801 5.653061 2.928609 2.075219 2.945215 5.462501 5.249260 5.199617 0.980794 0.000000 3.448916 3.979600 4.400727 3.720858 3.633741 1.780946 2.116348 3.349363 2.183980 4.130456 5.094060 5.156829 5.673692 3.110783 2.217847 3.377769 4.162082 3.805984 4.049947 0.984199 1.576002 0.000000 5.214852 3.428544 3.315799 6.131407 6.436471 2.888995 1.918746 5.766243 3.313518 3.954837 4.617063 3.882046 4.763996 2.846888 2.983245 3.086124 2.777031 3.116003 3.116742 3.936624 4.304591 3.413271 0.000000 4.968334 4.362447 3.379061 6.668548 6.850408 2.964699 2.081009 6.325136 3.619039 4.826899 5.521711 3.753560 4.678759 3.269457 3.292575 3.740334 1.801888 2.235805 2.231545 4.087406 4.648942 3.547114 0.983168 0.000000 4.558769 3.072899 2.476217 5.901934 6.220652 3.148702 2.281567 5.395976 3.574023 3.376110 4.060934 3.181863 3.988002 1.879970 2.138364 2.210264 3.124626 3.511591 3.160932 3.422645 3.741411 3.127408 0.977833 1.552180 0.000000 2.798680 5.432514 3.082660 6.687416 6.790471 6.140538 5.889262 5.775497 6.550450 4.756813 5.248533 3.555160 3.150830 2.897536 2.882875 3.373181 6.246460 6.518383 5.511868 3.763245 3.817179 4.599306 5.594958 5.743340 4.652170 0.000000 1.832277 5.707650 3.153302 6.583919 6.562910 5.703704 5.533521 5.737362 6.212337 5.155322 5.775542 3.558562 3.278820 3.013059 2.746401 3.665255 5.706871 5.898891 4.923867 3.305793 3.575346 4.141207 5.429871 5.438302 4.554476 0.982868 0.000000 3.033796 4.573039 2.327170 6.334646 6.536090 5.556890 5.199614 5.435894 5.937221 3.938371 4.438607 2.981247 2.760417 1.981005 2.163316 2.451675 5.688165 6.013271 5.043668 3.440129 3.471402 4.156701 4.746471 4.980891 3.782740 0.974157 1.522945 0.000000 6.868174 3.578779 6.783538 2.730212 3.166223 2.789416 3.139329 3.103165 1.818429 4.244115 4.963534 7.648886 8.282816 5.227412 4.759288 4.848668 6.231286 5.833238 6.586652 4.134860 3.836455 3.453103 4.477072 5.050039 4.663125 7.362464 7.205749 6.726650 0.000000 7.728730 4.389954 7.696942 3.188744 3.555974 3.421640 3.832187 3.767523 2.454207 5.100105 5.751203 8.543586 9.204984 6.174045 5.709085 5.791022 6.848771 6.388774 7.286234 5.010097 4.735203 4.289292 5.204227 5.737136 5.497587 8.318750 8.142734 7.690478 0.964907 0.000000 6.645753 3.711706 6.907506 1.745118 2.242444 3.179687 3.639880 2.210393 2.294435 4.178704 4.913133 7.809977 8.352965 5.245742 4.693793 4.837511 6.709767 6.295664 6.942399 3.859195 3.396487 3.354711 5.013927 5.582653 5.027943 7.059523 6.919080 6.512108 0.987776 1.564464 0.000000 4.898540 3.268288 5.268025 2.740074 3.186085 4.570430 4.682493 1.764970 4.307388 2.786289 3.475766 6.210198 6.380500 3.563205 3.106388 3.095615 6.999703 6.885990 6.768421 2.799997 1.833718 3.276315 5.289855 5.879034 4.661242 4.222288 4.378844 3.868772 4.124891 4.977886 3.485740 0.000000 4.571728 3.915737 5.155315 3.559791 3.867659 5.223239 5.301574 2.581984 5.092997 3.253959 3.843343 6.048147 6.072656 3.609871 3.195692 3.258661 7.296278 7.237190 6.937781 3.021791 2.165382 3.723880 5.763987 6.286795 5.021153 3.569714 3.809853 3.390271 5.077287 5.940325 4.438367 0.984401 0.000000 5.171433 2.384377 4.811552 3.232981 3.836336 4.530407 4.451702 2.348606 4.250106 1.815630 2.505455 5.782113 5.998824 3.078504 2.860384 2.405063 6.764090 6.755780 6.584093 3.094707 2.235203 3.442817 4.763247 5.459854 4.121056 4.222260 4.501304 3.677038 4.024275 4.910763 3.565493 0.979011 1.575702 0.000000 6.850579 1.739566 5.231597 4.683971 5.334002 3.492756 2.973513 4.498772 3.034636 2.721519 3.210193 6.061224 6.750152 3.938992 4.023424 3.390035 5.500075 5.544529 5.866405 4.580350 4.346511 4.051829 2.885980 3.800697 3.064890 6.653069 6.733599 5.778192 2.793363 3.422228 3.375434 4.439963 5.232690 3.755191 0.000000 6.787542 2.187368 5.720218 3.904655 4.522156 3.025691 2.773120 3.870035 2.354827 3.087009 3.698853 6.577267 7.253616 4.283083 4.143311 3.781257 5.656104 5.532995 6.032818 4.283524 4.012159 3.673134 3.306836 4.110879 3.505986 6.836653 6.832240 6.035893 1.817078 2.465116 2.454518 4.163641 5.048737 3.653166 0.979266 0.000000 6.304121 2.163296 4.591753 5.092070 5.615399 2.994265 2.278321 4.856368 2.795149 3.036686 3.626924 5.357743 6.119101 3.487268 3.580723 3.157239 4.552074 4.648455 4.945916 4.254655 4.224988 3.668245 1.933459 2.837397 2.256005 6.317147 6.312994 5.430892 3.149086 3.824024 3.777111 4.674267 5.385478 4.032528 0.973695 1.547985 0.000000 2.823911 6.552591 2.964893 8.027128 7.931127 4.971387 4.584371 7.458989 5.858460 6.508586 7.225446 2.730880 3.182567 3.822297 3.660203 4.793477 2.773757 3.194933 1.793966 4.276345 5.109448 4.387943 4.173668 3.536297 3.788935 4.307207 3.651486 4.075750 7.461624 8.270227 7.612966 6.603690 6.513573 6.507760 6.739157 6.929935 5.909892 0.000000 3.376129 7.495145 3.672568 8.938801 8.801722 5.831736 5.466544 8.374371 6.745797 7.436304 8.126279 3.223235 3.539493 4.722824 4.597766 5.699488 3.288743 3.723259 2.343249 5.162323 6.010180 5.290862 5.020986 4.314136 4.687515 4.901135 4.230275 4.784449 8.387085 9.176447 8.544448 7.508833 7.366493 7.435124 7.665838 7.869697 6.815483 0.965531 0.000000 3.118923 6.140385 2.117074 8.100410 8.113964 5.234161 4.709314 7.460375 6.044577 6.033477 6.662555 1.752830 2.241272 3.312448 3.394367 4.275443 3.113043 3.714223 2.229546 4.422849 5.132634 4.598067 3.943864 3.451335 3.429326 3.879930 3.419746 3.540291 7.523248 8.374075 7.681451 6.429278 6.303584 6.216206 6.469473 6.782422 5.662531 0.987593 1.558901 0.000000 4.327307 5.323960 5.288500 5.191460 5.332808 6.512254 6.542079 4.244716 6.567570 4.520864 4.958287 6.019875 5.770055 4.193156 3.892014 4.090539 7.967057 7.995902 7.412176 3.924951 3.370507 4.831605 6.791564 7.183540 5.924323 2.762472 3.151518 3.047796 6.784059 7.662913 6.160515 2.757174 1.775721 3.178432 6.747743 6.675876 6.775855 6.558508 7.272275 6.303181 0.000000 4.251582 6.049715 5.882531 5.276754 5.253520 6.727231 6.876088 4.400919 6.811454 5.314789 5.820686 6.566002 6.308456 4.831109 4.380341 4.832658 8.251951 8.195999 7.666187 4.047548 3.571435 4.986717 7.319688 7.630378 6.488794 3.193950 3.351830 3.648735 7.083908 7.926050 6.396927 3.195821 2.275909 3.817889 7.361633 7.191570 7.364428 6.757204 7.422013 6.626409 0.965187 0.000000 0.978452 5.476712 3.752112 5.507293 5.288924 4.046152 4.127410 4.871711 4.659015 5.232400 6.083484 4.254273 4.428158 3.167848 2.362426 3.862644 4.552544 4.430799 3.903239 1.816052 2.547633 2.505615 4.657519 4.517043 4.029987 2.944380 2.119156 2.967405 5.907683 6.767523 5.668971 4.098130 3.906524 4.395570 6.042259 5.906715 5.549635 3.157542 3.886043 3.421966 4.010237 3.983327 0.000000 3.609204 5.252253 4.460776 5.646745 5.766974 6.275960 6.213556 4.694965 6.462945 4.468597 4.944341 5.129023 4.834191 3.586386 3.348411 3.666934 7.304361 7.407130 6.684885 3.658276 3.309939 4.589616 6.293704 6.609311 5.384977 1.778722 2.224764 2.162830 6.910978 7.832004 6.397894 3.123061 2.233515 3.383367 6.634376 6.651577 6.531677 5.712539 6.393324 5.414650 0.986287 1.549308 3.420858 0.000000 0.978587 6.277123 3.315671 6.960361 6.769657 4.779630 4.657580 6.329617 5.561296 6.061955 6.843794 3.464759 3.612253 3.518161 3.027551 4.426840 3.996101 4.079919 3.128006 3.155346 3.948084 3.609032 4.754526 4.374258 4.162145 3.161619 2.270931 3.213944 7.009845 7.862192 6.923188 5.443959 5.208377 5.575790 6.749629 6.772092 6.091945 1.849772 2.421071 2.236625 5.074740 5.112428 1.544859 4.285597 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:-2.3327,1.3995,-1.9224;1.9325,-.4024,2.2521;-2.5341,.0558,1.6088;4.0714,.8016,-1.4102;3.8451,.8641,-2.3464;.986,-2.1554,-1.4358;.5323,-2.3463,-.5923;3.3727,1.3094,-.9428;1.9344,-2.0999,-1.1983;1.6562,.539,2.3802;1.8611,.7672,3.2949;-3.4951,-.1211,1.6879;-3.8931,.7468,1.8311;-.8224,.3315,1.1984;-.5372,.3932,.2612;-.0043,.475,1.7227;-2.4323,-3.2421,-.8172;-1.9101,-3.3189,-1.6256;-2.9308,-2.4008,-.9168;.2611,.5083,-1.4128;.9953,1.0074,-.9961;.5599,-.4268,-1.4832;-.493,-2.4908,1.0231;-1.2103,-2.8249,.4396;-.7,-1.5439,1.1522;-2.015,2.8618,.4426;-2.2266,2.4474,-.4232;-1.6601,2.1093,.9494;3.6173,-1.7647,-.5964;4.3549,-2.3269,-.8624;3.8365,-.8514,-.9023;2.104,2.016,.0604;1.534,2.8186,.0614;1.9786,1.5799,.9279;2.2468,-2.0579,1.82;2.7748,-1.9847,.9985;1.3692,-2.3611,1.5267;-3.7763,-.8187,-.9374;-4.7027,-.8936,-1.199;-3.7843,-.5649,.017;.3798,4.1668,.0036;.3643,4.5211,-.8941;-1.4134,1.0795,-1.8226;-.5002,3.7386,.1261;-2.8835,.6432,-1.6357; 0.3182311 0.2490493 0.1894853 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= 6.36D-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= 924 914 914 918 924 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.23729031326 -1147.26621762400 -0.028927310737 -1147.26633827262 -0.000120648618 -1147.26636078172 -0.000022509097 -1147.26637258384 -0.000011802125 -1147.26637267321 -0.000000089369 -1147.26637270574 -0.000000032535 -1147.26637270597 -0.000000000229 -1147.26637271 8 1.143190958808e+03 -5.611356680663e+03 1.870496512631e+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. PT3746.600S Fri Jul 19 00:39:31 2024 -19.13015 -19.12959 -19.12889 -19.12648 -19.12560 -19.12489 -19.12326 -19.12247 -19.11908 -19.11763 -19.11637 -19.11602 -19.11592 -19.11500 -19.11162 -1.03048 -1.02517 -1.02153 -1.01783 -1.01490 -1.01420 -1.01103 -1.00902 -1.00659 -1.00195 -0.99970 -0.99808 -0.99378 -0.99197 -0.98641 -0.54579 -0.54188 -0.53965 -0.53650 -0.53589 -0.53243 -0.53183 -0.53012 -0.52951 -0.52893 -0.52567 -0.52361 -0.52288 -0.51639 -0.51247 -0.44499 -0.43918 -0.43422 -0.42675 -0.41782 -0.41018 -0.40887 -0.40273 -0.39580 -0.39175 -0.39041 -0.38412 -0.37946 -0.37594 -0.36633 -0.33178 -0.33111 -0.33031 -0.32779 -0.32615 -0.32547 -0.32432 -0.32357 -0.32264 -0.32118 -0.31847 -0.31758 -0.31513 -0.31382 -0.31156 -0.00319 0.02166 0.02995 0.04114 0.05092 0.06001 0.06597 0.07211 0.08083 0.09498 0.09659 0.10105 0.10328 0.11254 0.11784 0.12239 0.12760 0.13253 0.13396 0.14122 0.14425 0.14638 0.14844 0.15460 0.16140 0.16266 0.16994 0.17458 0.17569 0.17881 0.18165 0.18354 0.18768 0.19285 0.19709 0.19985 0.20399 0.20661 0.21377 0.21532 0.21980 0.22061 0.22249 0.22866 0.23619 0.23697 0.23756 0.24105 0.24843 0.25202 0.25493 0.25762 0.26526 0.26615 0.26746 0.27020 0.27215 0.27481 0.27806 0.28141 0.28548 0.28613 0.28812 0.29212 0.29397 0.29873 0.30303 0.30480 0.30911 0.31983 0.32440 0.33433 0.33927 0.35355 0.36902 0.38190 0.38851 0.39333 0.40373 0.41175 0.42045 0.43896 0.44510 0.44835 0.46353 0.46919 0.47418 0.47627 0.48496 0.49749 0.49946 0.50554 0.51018 0.51474 0.52067 0.52514 0.52943 0.53688 0.53764 0.54103 0.54533 0.55198 0.55619 0.56227 0.56555 0.57162 0.57655 0.58107 0.58491 0.58951 0.59856 0.60570 0.60906 0.61406 0.61854 0.62875 0.63619 0.64116 0.64396 0.64829 0.65879 0.66075 0.66677 0.67386 0.68129 0.68802 0.68846 0.69927 0.70433 0.71146 0.72132 0.72703 0.73653 0.73909 0.74808 0.75457 0.75779 0.76562 0.77072 0.77902 0.78685 0.79194 0.79671 0.80054 0.80385 0.80393 0.81413 0.82101 0.82437 0.83500 0.83644 0.84437 0.85186 0.85341 0.86019 0.86417 0.86872 0.87221 0.87565 0.88118 0.88431 0.88819 0.89491 0.90010 0.90322 0.90613 0.91667 0.92254 0.92390 0.93314 0.93586 0.94003 0.94198 0.95299 0.95406 0.96569 0.96730 0.97143 0.97648 0.98365 0.98500 0.99079 0.99431 0.99610 1.00113 1.00706 1.00953 1.01783 1.02089 1.02597 1.02895 1.03114 1.03348 1.03925 1.04511 1.04704 1.05119 1.05487 1.05805 1.06450 1.06596 1.07589 1.07893 1.08107 1.08527 1.08916 1.09279 1.09584 1.10306 1.11165 1.11266 1.12001 1.12466 1.13292 1.13590 1.14916 1.15589 1.15689 1.16837 1.17289 1.17543 1.17793 1.18274 1.18751 1.19547 1.20157 1.20844 1.21141 1.21182 1.21595 1.22592 1.23703 1.23982 1.24430 1.25213 1.26107 1.26625 1.27099 1.27547 1.27948 1.29097 1.29655 1.30566 1.30733 1.31235 1.32731 1.33077 1.33254 1.35245 1.35648 1.36205 1.36365 1.37331 1.37783 1.38716 1.39613 1.39801 1.40798 1.41641 1.42480 1.43183 1.44028 1.44437 1.44690 1.46552 1.47139 1.47655 1.47803 1.48789 1.49700 1.50831 1.51097 1.51487 1.53259 1.53898 1.54273 1.54553 1.55112 1.55851 1.56113 1.57083 1.57634 1.58656 1.59462 1.60171 1.61303 1.61487 1.61702 1.63508 1.63563 1.64436 1.65808 1.67020 1.69453 1.70737 1.71707 1.72840 1.73556 1.74679 1.75129 1.76371 1.77592 1.79024 1.80295 1.82328 1.83086 1.85362 1.85788 1.87086 1.88295 1.89673 1.90540 1.93308 1.95731 1.96905 1.98826 2.02929 2.03985 2.05349 2.06894 2.07908 2.08113 2.09718 2.10310 2.13414 2.17048 2.18024 2.19416 2.23062 2.23943 2.24797 2.25301 2.26456 2.27145 2.29117 2.29580 2.29807 2.30683 2.32942 2.34633 2.36711 2.37661 2.39816 2.41194 2.43060 2.70365 2.70624 2.72103 2.73428 2.74027 2.74573 2.75022 2.77378 2.78200 2.78651 2.79446 2.79983 2.81191 2.81638 2.84036 2.85431 2.87618 2.88711 2.88921 2.90310 2.91033 2.93633 2.94731 2.95032 2.98651 2.99993 3.02698 3.03448 3.06897 3.11206 3.12488 3.13358 3.13967 3.15319 3.16561 3.16940 3.18327 3.19170 3.19252 3.21409 3.22086 3.22306 3.22492 3.24880 3.25519 3.27091 3.27719 3.28612 3.29478 3.30493 3.31170 3.31276 3.32831 3.33379 3.33600 3.34395 3.35113 3.35263 3.36159 3.36745 3.37628 3.38941 3.39491 3.40137 3.40922 3.41093 3.41416 3.42618 3.43084 3.43471 3.44134 3.44845 3.45438 3.46284 3.46860 3.47507 3.48214 3.48541 3.48985 3.49714 3.50118 3.51664 3.52170 3.52420 3.52955 3.53480 3.53718 3.54307 3.54969 3.56147 3.56682 3.57552 3.58325 3.58981 3.59443 3.60669 3.61722 3.62318 3.63203 3.64565 3.66715 3.68085 3.69001 3.74198 3.78289 3.79948 3.81190 3.82567 3.84405 3.85263 3.86023 3.87112 3.90459 3.91159 3.93615 3.97377 3.99172 4.00849 4.01582 4.02024 4.03510 4.03873 4.04489 4.05232 4.06218 4.07407 4.09058 4.11505 4.13900 4.14231 4.14967 4.15629 4.16480 4.16537 4.17247 4.17861 4.19098 4.19510 4.20769 4.21851 4.22822 4.23248 4.23973 4.25297 4.25738 4.26415 4.26618 4.28692 4.30070 4.30322 4.32197 4.33486 4.34022 4.35396 4.36836 4.37420 4.38089 4.40074 4.40332 4.41557 4.44607 4.46495 4.47265 4.48541 4.51628 4.63307 4.64601 4.65169 4.65203 4.65343 4.66339 4.67490 4.71369 4.74248 4.76620 4.77423 4.78732 4.79830 4.82262 4.84263 4.84746 4.85661 4.86290 4.87067 4.88113 4.88434 4.90237 4.90905 4.91857 4.93023 4.93715 4.96881 4.98012 5.01165 5.01779 5.02446 5.02930 5.03789 5.04161 5.04709 5.04994 5.05521 5.06299 5.09844 5.10428 5.11216 5.11992 5.12424 5.15191 5.16109 5.16682 5.17804 5.18296 5.18750 5.20588 5.21186 5.22168 5.23137 5.23828 5.23956 5.25510 5.26674 5.26791 5.27692 5.28471 5.28677 5.29236 5.29592 5.30803 5.31401 5.31445 5.32154 5.32944 5.33358 5.34352 5.35031 5.35113 5.36656 5.37073 5.37446 5.38022 5.38281 5.38550 5.38899 5.39884 5.40911 5.41013 5.41508 5.42034 5.42585 5.42973 5.43541 5.43707 5.44423 5.45024 5.45261 5.46388 5.48138 5.48549 5.49409 5.50451 5.52300 5.52915 5.54490 5.55573 5.56752 5.57369 5.57433 5.57769 5.58165 5.58406 5.58639 5.59348 5.59443 5.59679 5.60207 5.60393 5.60889 5.61519 5.61977 5.63239 5.63752 5.64716 5.65775 5.66448 5.67653 5.68326 5.69315 5.70376 5.71300 5.71385 5.71667 5.72702 5.73134 5.74195 5.75422 5.77160 5.78747 5.79847 5.80332 5.80547 5.83044 5.86249 5.88635 5.88791 5.89211 5.91444 5.93416 5.94518 5.96005 5.97003 5.97476 5.99255 6.00542 6.01105 6.94077 6.94533 6.95448 6.96201 6.97435 6.98327 6.99241 6.99412 6.99787 6.99929 7.00536 7.00919 7.01236 7.02860 7.03614 7.04146 7.04456 7.05417 7.05923 7.06469 7.07791 7.08408 7.09042 7.09984 7.11275 7.12142 7.13617 7.14127 7.15414 7.20075 14.36991 14.37329 14.37459 14.37776 14.37947 14.38157 14.38384 14.38634 14.38932 14.39141 14.39465 14.39469 14.39666 14.39887 14.40039 14.40265 14.40580 14.40778 14.41019 14.41145 14.41603 14.42051 14.42197 14.42509 14.42979 14.43897 14.44075 14.44531 14.44676 14.45162 14.45246 14.45698 14.45925 14.46698 14.46892 14.47694 14.47911 14.48436 14.49429 14.51059 14.52161 14.53617 14.59894 14.63875 14.66541 14.67224 14.67580 14.67801 14.68127 14.68596 14.69093 14.69492 14.69822 14.70011 14.71838 14.71991 14.74222 14.74965 14.76648 14.81215 15.05373 15.06120 15.06313 15.06484 15.07095 15.07329 15.08005 15.08155 15.08553 15.08994 15.09368 15.09600 15.10039 15.10849 15.12960 50.00979 50.01654 50.02442 50.02722 50.04115 50.04644 50.05118 50.06480 50.06683 50.07463 50.07789 50.09637 50.11090 50.13433 50.13869 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 -0.841690 0.475665 0.460466 -0.746543 0.284612 -0.862198 0.421474 0.445029 0.432120 -0.797551 0.314973 -0.786131 0.291151 -0.870123 0.507394 0.452555 -0.765841 0.293698 0.485035 -0.934776 0.439172 0.473849 -0.851580 0.442946 0.399851 -0.778789 0.385876 0.366325 -0.776605 0.297372 0.484399 -0.846491 0.470442 0.393522 -0.792127 0.435776 0.356482 -0.800437 0.299989 0.509168 -0.782916 0.284984 0.419649 0.491108 0.418710 -0.00000 1.3776 0.4262 -1.0949 1.8106 -89.9740 -130.3684 -100.9600 -5.7883 -4.6510 9.2136 17.1268 -23.2676 6.1408 -5.7883 -4.6510 9.2136 -80.0208 0.8155 30.1275 51.9121 -50.8063 -48.6660 44.1598 31.0737 -61.1267 -9.9449 -3048.4603 -3044.5534 -1072.9755 -274.4158 -11.5438 -91.9982 -121.3163 -19.0589 115.5215 -1156.4893 -730.4668 -656.5701 175.9947 -57.5718 93.5527 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CABRERA LAMSABHI 19-Jul-2024 0 Single Point 15-agua/ CONF272 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2663727 RMSD=7.520e-09 Dipole=0.4245263,-0.4259724,0.3817639 Quadrupole=-13.6332262,8.0477712,5.585455,-9.2159014,-5.4885142,-7.9086115 PG=C01 [X(H30O15)] 0 2.3215586494 0.7458310685 -2.2533542421 0 -1.8331074363 0.2514526238 2.3682784721 0 -1.0975080442 2.2451674464 -1.6390639303 0 1.5939194079 -2.3351744975 3.3689032063 0 2.2863409665 -2.7803555709 2.864854838 0 -0.5460660908 -2.7030633422 -0.3119628523 0 -1.2728309256 -2.0727053013 -0.4802446188 0 1.6290703035 -1.3970874945 3.0802462343 0 -0.6622912872 -2.9688806708 0.623341182 0 -1.2464166382 1.0412252689 2.4738320199 0 -1.7147774868 1.6614161887 3.0454882176 0 -1.2885822974 2.6422854111 -2.5147989202 0 -0.7663681329 3.4541312586 -2.534825551 0 -0.5986871841 1.343586541 -0.1855369311 0 0.0984314258 0.6546595708 -0.2398840923 0 -0.8515775406 1.3744985452 0.7630644589 0 -1.7890574935 -1.3584496977 -3.4577003117 0 -1.278843283 -2.163488752 -3.3034790281 0 -1.1184985786 -0.6685059393 -3.6591432373 0 1.349844901 -0.7097243829 -0.0811615411 0 1.4268860737 -0.4886128719 0.8712730719 0 0.7279109969 -1.4698540837 -0.1447888521 0 -2.5068180166 -0.6556825148 -0.8687157218 0 -2.3492501745 -0.8887944884 -1.8107613657 0 -1.9162578043 0.1051958005 -0.7000116287 0 1.7371040833 2.9853399732 -0.6799428225 0 2.0373385014 2.2849802993 -1.3007374603 0 0.8468501665 2.6750165029 -0.4347287595 0 -0.8230216516 -3.1814013565 2.4221424137 0 -1.0367416265 -4.0442865482 2.7973748345 0 0.0489405224 -2.9178784853 2.8041618823 0 1.4306018166 0.271423598 2.5400612251 0 2.002786437 1.0350262529 2.2980679793 0 0.5136117474 0.6107045563 2.5898664741 0 -2.722846187 -1.1864624588 1.9597975917 0 -2.0955030073 -1.9104014999 2.1630601427 0 -2.7457446757 -1.1414422759 0.987413549 0 0.0275347002 0.6906421729 -3.8992230559 0 0.1466477073 0.9188773691 -4.8297987542 0 -0.4518319442 1.4525327718 -3.4929343312 0 3.0033921554 2.3735320867 1.6977566537 0 3.881122065 2.0318684521 1.4869427153 0 2.0302612594 0.1764780999 -1.5128466385 0 2.602000243 2.6053909198 0.8271888304 0 1.5729334336 0.7238062155 -2.8832017634