Gaussian 16 GINC-CABRERA LAMSABHI Optimization 15-agua/ CONF550 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:-1.4373,2.0317,-.5055;.6378,1.4683,2.9038;1.5682,1.833,-2.2081;1.5355,-1.2283,-.5475;1.0849,-1.6474,.2136;1.2031,1.4189,-.5506;.2377,1.6143,-.5387;1.0372,-1.538,-1.3312;1.2858,.4291,-.5331;-.0743,1.0445,3.4348;-.1594,1.5877,4.2248;1.6941,2.0245,-3.1637;1.3456,2.9138,-3.278;-2.3889,.9325,1.8496;-1.6056,.9829,2.4288;-2.1031,1.36,1.0187;-2.3996,-1.6842,1.0775;-2.4223,-.7426,1.3655;-1.4945,-1.9856,1.291;-.282,.4041,-4.2152;-.1206,-.4606,-3.7982;.4252,.9837,-3.8615;-2.4665,-1.6831,-1.5495;-2.4574,-1.6894,-.5506;-3.1291,-2.3277,-1.8167;3.5309,-.3214,2.2193;3.3491,-.7607,1.3819;3.1032,.5518,2.1201;-.0366,-1.9582,-2.6761;-.931,-1.9407,-2.2614;.071,-2.8464,-3.0304;.221,-2.4364,1.5548;.3916,-3.3836,1.562;.6416,-2.0788,2.3804;1.9817,1.9563,1.927;2.2937,2.8637,2.0027;1.7078,1.8335,.9812;-2.4719,.8756,-2.6301;-2.5955,-.0247,-2.2704;-1.7038,.7811,-3.2374;1.385,-1.341,3.6794;.845,-.5293,3.7303;-1.8491,1.6296,-1.3206;2.206,-1.0431,3.2364;-1.5548,2.9831,-.5939; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6372153/Gau-277272.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6372153/" chk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF550/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/ CONF550 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 1 2 2 3 3 4 4 4 5 6 6 6 8 10 10 10 12 12 14 14 14 17 17 17 19 20 20 20 21 23 23 23 23 26 26 26 28 29 29 32 32 34 35 35 38 38 38 41 41 7 16 43 45 10 35 6 12 5 8 9 32 7 9 37 29 11 15 42 13 22 15 16 18 18 19 24 32 21 22 40 29 24 25 30 39 27 28 44 35 30 31 33 34 41 36 37 39 40 43 42 44 1.7266 1.7938 0.9978 0.9627 0.9842 1.7316 1.747 0.9827 0.9787 0.979 1.6762 1.7798 0.985 0.9934 1.6652 1.7715 0.9625 1.8332 1.8464 0.962 1.7834 0.9755 0.9771 1.744 0.9849 0.9776 1.6291 1.7933 0.9735 0.9803 1.7663 1.8733 0.999 0.9622 1.7121 1.8129 0.9629 0.9774 1.8196 1.8076 0.986 0.9623 0.9624 0.9932 1.6686 0.9625 0.9922 0.9774 0.9838 1.6343 0.9762 0.9793 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 7 7 7 16 16 43 5 5 8 3 3 3 7 7 9 2 2 2 11 11 15 3 3 13 15 15 16 18 18 19 21 21 22 24 24 24 25 25 30 27 27 28 8 8 8 21 21 30 5 5 5 19 19 33 2 2 2 28 28 36 39 39 40 34 34 42 1 1 1 1 1 1 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 17 17 17 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 38 38 38 41 41 41 16 43 45 43 45 45 8 9 9 7 9 37 9 37 37 11 15 42 15 42 42 13 22 22 16 18 18 19 24 24 22 40 40 25 30 39 30 39 39 28 44 44 21 30 31 30 31 31 19 33 34 33 34 34 28 36 37 36 37 37 40 43 43 42 44 44 106.6148 106.6872 110.8291 112.9598 113.7544 105.8323 104.6435 110.3741 104.1115 99.7426 103.6136 138.6238 106.2037 103.689 101.9255 105.292 108.8313 95.3444 113.2968 113.1869 118.3645 104.4363 100.1127 103.6083 104.3283 103.2843 100.9383 104.6136 107.1256 104.4802 104.5364 94.927 104.7609 106.2428 113.993 113.8322 113.6582 116.964 92.072 103.6883 99.6484 95.3053 106.9942 103.0863 115.5108 101.363 121.4909 105.8229 104.0062 110.8491 105.1414 114.7141 115.9049 105.8484 101.6724 118.2154 106.7707 121.533 100.1938 106.3289 103.7386 100.2731 103.9707 99.3175 98.9688 103.558 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 10 6 4 1 4 4 10 1 14 17 20 12 17 26 23 32 6 23 20 10 1 26 10 6 4 1 4 4 10 1 14 17 20 12 17 26 23 32 6 23 20 10 1 26 2 3 5 7 8 9 15 16 18 19 21 22 24 28 30 34 37 39 40 42 43 44 2 3 5 7 8 9 15 16 18 19 21 22 24 28 30 34 37 39 40 42 43 44 35 12 32 6 29 6 14 14 17 32 29 20 23 35 29 41 35 38 38 41 38 41 35 12 32 6 29 6 14 14 17 32 29 20 23 35 29 41 35 38 38 41 38 41 1 21 1 2 1 2 3 2 3 1 1 1 1 4 2 1 14 2 2 4 3 1 1 21 1 2 1 2 3 2 3 1 1 1 1 4 2 1 14 2 2 4 3 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 181.5629 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.1141 179.6804 179.6238 172.7626 182.0468 177.0165 176.3107 177.6881 175.0762 167.4172 178.359 179.0723 171.7932 175.9583 175.1061 176.5973 172.6549 176.675 167.6478 178.6446 169.7229 189.1095 177.641 177.8015 182.5746 182.2211 176.3117 178.5029 184.5387 178.8339 182.6235 176.5249 180.9455 178.6909 170.5829 186.5696 183.1284 173.1625 171.1443 187.3348 177.2408 176.2554 180.205 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 16 16 16 43 43 43 45 45 45 7 7 43 43 45 45 7 7 16 16 45 45 5 5 5 8 8 8 5 5 5 9 9 9 8 8 8 9 9 9 7 7 9 9 37 37 3 3 3 7 7 7 9 9 9 2 2 11 11 42 42 11 11 11 15 15 15 42 42 42 2 2 11 11 15 15 3 3 13 13 15 15 16 16 18 18 18 19 19 19 18 18 18 24 24 24 22 22 22 40 40 40 21 21 22 22 24 24 24 25 25 25 39 39 39 24 24 25 25 30 30 27 27 27 44 44 44 27 27 28 28 5 5 19 19 33 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 10 10 10 10 10 10 12 12 12 12 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 32 32 32 32 32 32 6 6 6 6 6 6 6 6 6 14 14 14 14 14 14 38 38 38 38 38 38 6 6 6 6 6 6 29 29 29 29 29 29 32 32 32 32 32 32 12 12 12 12 12 12 35 35 35 35 35 35 35 35 35 14 14 14 14 14 14 35 35 35 35 35 35 35 35 35 41 41 41 41 41 41 20 20 20 20 17 17 17 17 23 23 23 23 23 23 32 32 32 32 32 32 29 29 29 29 29 29 38 38 38 38 29 29 29 29 29 29 29 29 29 38 38 38 38 38 38 35 35 35 35 35 35 41 41 41 41 41 41 41 41 41 41 3 9 37 3 9 37 3 9 37 15 18 15 18 15 18 39 40 39 40 39 40 3 7 37 3 7 37 21 30 31 21 30 31 19 33 34 19 33 34 13 22 13 22 13 22 2 28 36 2 28 36 2 28 36 16 18 16 18 16 18 28 36 37 28 36 37 28 36 37 34 44 34 44 34 44 21 40 21 40 19 24 19 24 25 30 39 25 30 39 5 33 34 5 33 34 8 30 31 8 30 31 39 43 39 43 8 21 31 8 21 31 8 21 31 40 43 40 43 40 43 2 36 37 2 36 37 34 42 34 42 42 44 42 44 42 44 168.4123 60.6689 -46.5769 46.9649 -60.7785 -168.0243 -67.6643 -175.4077 77.3465 31.3222 -74.3708 147.1181 41.425 -90.7841 163.5229 81.9362 -24.6617 -33.4382 -140.0362 -159.6435 93.7585 -160.7436 -55.9719 53.1077 -48.2303 56.5413 165.621 140.7583 35.4293 -79.1177 26.744 -78.585 166.8681 -52.3098 71.0517 -174.7002 58.639 -177.9995 -63.7514 53.188 -52.8297 162.0062 55.9886 -70.3427 -176.3603 160.6015 -95.4254 32.4025 35.372 139.3451 -92.8269 -73.9378 30.0353 157.8633 -1.1463 103.2168 115.7164 -139.9205 -107.5429 -3.1798 112.4323 -22.9191 -144.2367 -122.5125 102.1361 -19.1815 -2.2165 -137.5678 101.1146 -95.1799 4.5226 156.4591 -103.8383 17.2255 116.928 -50.6138 48.1291 -158.127 -59.3841 -16.9227 -126.7281 90.4977 -19.3077 -132.6993 101.2544 -1.9908 116.9504 -9.0958 -112.3411 -75.3448 164.1022 38.5587 35.6959 -84.8571 149.5994 12.5928 118.5566 -125.6635 -91.8634 14.1004 129.8802 -13.2927 89.6727 -119.0082 -16.0427 -18.4207 -127.5851 104.7946 -142.388 108.4476 -19.1728 97.6206 -11.5438 -139.1641 127.2899 22.0438 -105.3553 149.3986 11.6003 -93.6459 101.2513 -124.837 -7.2544 1.6747 135.5864 -106.831 -7.4641 -107.7856 96.7505 -3.5711 84.6529 -20.2904 -27.4319 -132.3751 -158.2063 96.8504 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1447.1787808067 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= 1.05D-04 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Berny optimization. local minimum Step number 32 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00156 0.00189 0.00285 0.00345 0.00352 0.00397 0.00418 0.00420 0.00427 0.00467 0.00493 0.00506 0.00576 0.00642 0.00702 0.00719 0.00829 0.00912 0.00982 0.00999 0.01183 0.01292 0.01379 0.01694 0.01950 0.02161 0.02259 0.02582 0.02771 0.02821 0.02887 0.03120 0.03290 0.03372 0.03468 0.03558 0.03676 0.03714 0.03769 0.03938 0.03964 0.04116 0.04347 0.04409 0.04469 0.04484 0.04590 0.04600 0.04703 0.04817 0.04856 0.04901 0.05033 0.05092 0.05235 0.05246 0.05338 0.05389 0.05404 0.05488 0.05524 0.05667 0.05711 0.05789 0.05872 0.05914 0.06019 0.06071 0.06157 0.06209 0.06269 0.06368 0.06424 0.06547 0.06594 0.06700 0.06745 0.06824 0.06836 0.06895 0.06991 0.07098 0.07160 0.07384 0.07464 0.07565 0.07640 0.07876 0.07950 0.07981 0.08268 0.08384 0.08720 0.08843 0.08978 0.09549 0.10076 0.10354 0.37829 0.39710 0.40595 0.41264 0.42521 0.44894 0.45504 0.46611 0.46785 0.47322 0.47836 0.48625 0.48993 0.49233 0.49523 0.49914 0.50011 0.50455 0.50839 0.51274 0.51439 0.53167 0.54920 0.54945 0.54960 0.54984 0.55019 0.55032 0.55207 0.63817 -9.42872403e-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 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 3.33703 3.41786 1.87613 1.82375 1.86123 3.33959 3.33285 1.86245 1.85316 1.85352 3.35212 3.42556 1.85863 1.86220 3.24703 3.41109 1.82449 3.46084 3.48884 1.82362 3.42704 1.85017 1.84957 3.34446 1.86169 1.85024 3.20324 3.39456 1.84850 1.85392 3.42864 3.47699 1.87833 1.82366 3.33098 3.42259 1.84144 1.84575 3.50631 3.55197 1.86259 1.82395 1.82348 1.87129 3.27001 1.82329 1.87032 1.85252 1.85769 3.22533 1.85067 1.85374 1.58457 1.81639 2.03486 2.05159 2.09428 1.85731 1.83896 2.08464 1.80998 1.80815 1.84375 2.19932 1.85619 1.93646 1.79514 1.84561 1.89586 1.68103 1.98549 2.00848 2.00946 1.83506 1.72484 1.93007 1.84805 1.87607 1.81590 1.82960 1.92066 1.86402 1.82917 1.62391 1.87084 1.85590 1.98581 1.95755 2.04744 2.05218 1.55893 1.81553 1.71072 1.62789 1.86279 1.74296 2.03184 1.80475 2.11764 1.85131 1.58775 2.04659 1.71097 2.14330 2.06064 1.85867 1.76376 2.13781 1.78015 2.20543 1.59778 1.86076 1.81570 1.79797 1.83416 1.78782 1.70213 1.80848 3.07609 3.04943 3.16102 3.17198 2.98961 3.19769 3.17916 3.17961 3.12938 3.05826 2.94940 3.09717 3.11492 2.92240 3.00818 2.99378 3.07967 3.06090 3.08784 2.97116 3.08782 2.95872 3.35879 3.14789 3.25561 3.13863 3.22551 3.00801 3.08946 3.22509 3.13817 3.18160 3.07091 3.18961 3.11429 2.99128 3.24831 3.24775 2.92085 3.03278 3.26801 3.06240 3.06020 3.13274 2.97261 1.04103 -0.90698 0.89964 -1.03194 -2.97996 -1.13260 -3.06418 1.27099 0.54506 -1.41605 2.39548 0.43437 -1.58725 2.73482 1.35839 -0.52447 -0.32447 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-0.00008 0.00015 0.00036 0.00012 0.00002 0.00024 -0.00000 0.00037 0.00059 0.00034 -0.00053 -0.00009 -0.00070 -0.00025 -0.00067 -0.00022 0.00005 -0.00003 -0.00006 -0.00013 -0.00014 -0.00022 0.00006 0.00022 0.00025 -0.00012 0.00004 0.00007 0.00018 0.00001 0.00017 0.00046 0.00029 0.00045 0.00004 -0.00000 -0.00034 -0.00017 -0.00021 -0.00054 -0.00049 -0.00021 -0.00046 -0.00018 -0.00050 -0.00022 0.00031 0.00021 0.00019 0.00016 0.00006 0.00004 0.00010 -0.00000 -0.00003 0.00078 0.00053 0.00052 0.00027 0.00040 0.00015 -0.00014 -0.00018 -0.00036 -0.00035 -0.00039 -0.00057 0.00010 0.00005 -0.00012 -0.00029 -0.00002 -0.00039 -0.00012 -0.00034 -0.00007 -0.00001 0.00018 0.00028 0.00046 0.00013 0.00014 -0.00007 -0.00006 -0.00014 0.00003 0.00036 -0.00019 -0.00001 0.00031 -0.00022 0.00049 -0.00032 0.00007 0.00077 -0.00004 -0.00018 -0.00018 0.00015 -0.00031 -0.00032 0.00001 0.00008 -0.00004 -0.00001 -0.00012 -0.00004 0.00015 -0.00034 0.00019 0.00038 -0.00011 -0.00012 0.00008 -0.00041 -0.00007 -0.00024 0.00013 -0.00003 0.00015 -0.00002 0.00002 0.00015 0.00008 -0.00004 0.00008 0.00001 -0.00006 -0.00010 -0.00009 -0.00012 0.00035 0.00030 0.00041 0.00036 -0.00041 -0.00046 3.33675 3.41750 1.87612 1.82376 1.86122 3.33967 3.33280 1.86246 1.85316 1.85353 3.35206 3.42561 1.85866 1.86220 3.24676 3.41087 1.82449 3.46115 3.48816 1.82362 3.42688 1.85014 1.84957 3.34472 1.86165 1.85024 3.20320 3.39437 1.84847 1.85392 3.42878 3.47710 1.87833 1.82365 3.33098 3.42245 1.84146 1.84574 3.50582 3.55218 1.86259 1.82395 1.82348 1.87130 3.26987 1.82328 1.87032 1.85252 1.85765 3.22558 1.85071 1.85376 1.58462 1.81622 2.03490 2.05172 2.09441 1.85714 1.83894 2.08442 1.80993 1.80837 1.84352 2.19920 1.85618 1.93641 1.79532 1.84560 1.89561 1.68126 1.98535 2.00822 2.00988 1.83497 1.72463 1.92988 1.84805 1.87575 1.81578 1.82956 1.92089 1.86397 1.82922 1.62402 1.87099 1.85586 1.98566 1.95756 2.04743 2.05257 1.55871 1.81550 1.71078 1.62790 1.86254 1.74298 2.03155 1.80494 2.11800 1.85130 1.58777 2.04595 1.71082 2.14350 2.06102 1.85866 1.76368 2.13793 1.78012 2.20546 1.59760 1.86082 1.81572 1.79788 1.83431 1.78781 1.70240 1.80848 3.07617 3.04975 3.16104 3.17216 2.98972 3.19761 3.17927 3.17961 3.12926 3.05847 2.94911 3.09698 3.11495 2.92243 3.00845 2.99356 3.07966 3.06078 3.08763 2.97105 3.08787 2.95871 3.35905 3.14785 3.25568 3.13864 3.22572 3.00794 3.08949 3.22527 3.13815 3.18160 3.07084 3.18937 3.11426 2.99127 3.24829 3.24760 2.92089 3.03308 3.26810 3.06257 3.06057 3.13266 2.97276 1.04139 -0.90686 0.89966 -1.03171 -2.97996 -1.13223 -3.06359 1.27134 0.54453 -1.41614 2.39478 0.43412 -1.58792 2.73460 1.35843 -0.52450 -0.32453 -2.20746 -2.76589 1.63436 -2.83458 -0.91572 1.15309 -0.76955 1.14930 -3.06508 2.56722 0.71542 -1.25035 0.40981 -1.44199 2.87542 -1.12478 1.13256 3.08945 0.94017 -3.08567 -1.12878 1.02650 -0.95683 2.96185 0.97851 -1.24404 3.05582 3.02352 -1.50693 0.72352 0.73980 2.49254 -1.56019 -1.20760 0.54514 2.77559 -0.03341 1.90045 2.03056 -2.31877 -1.89747 0.03638 2.22150 -0.35823 -2.44202 -1.86566 1.83779 -0.24600 0.16602 -2.41371 1.78568 -1.94271 -0.21301 2.42185 -2.13164 0.01494 1.74464 -0.98982 0.70353 -2.90175 -1.20840 -0.15771 -2.15202 1.79480 -0.19951 -2.36535 1.63200 -0.08977 1.94891 -0.33692 -2.05869 -1.26361 2.87584 0.45826 0.74841 -1.39532 2.47027 0.30910 2.11111 -2.11811 -1.55270 0.24931 2.30328 -0.17805 1.67762 -2.02257 -0.16690 -0.25174 -2.14046 1.87767 -2.46799 1.92648 -0.33857 1.71466 -0.17405 -2.43911 2.13850 0.25740 -1.95315 2.44893 0.14114 -1.73995 1.51299 -2.20959 -0.26636 -0.19378 2.36683 -1.97312 0.25464 -1.54790 2.07366 0.27112 1.42073 -0.40908 -0.18376 -2.01357 -2.76510 1.68827 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000004 0.001590 0.000295 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.700823e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 1 2 2 3 3 4 4 4 5 6 6 6 8 10 10 10 12 12 14 14 14 17 17 17 19 20 20 20 21 23 23 23 23 26 26 26 28 29 29 32 32 34 35 35 38 38 38 41 41 7 16 43 45 10 35 6 12 5 8 9 32 7 9 37 29 11 15 42 13 22 15 16 18 18 19 24 32 21 22 40 29 24 25 30 39 27 28 44 35 30 31 33 34 41 36 37 39 40 43 42 44 1.7659 1.8087 0.9928 0.9651 0.9849 1.7672 1.7637 0.9856 0.9806 0.9808 1.7739 1.8127 0.9835 0.9854 1.7183 1.8051 0.9655 1.8314 1.8462 0.965 1.8135 0.9791 0.9788 1.7698 0.9852 0.9791 1.6951 1.7963 0.9782 0.9811 1.8144 1.8399 0.994 0.965 1.7627 1.8112 0.9744 0.9767 1.8555 1.8796 0.9856 0.9652 0.9649 0.9902 1.7304 0.9648 0.9897 0.9803 0.983 1.7068 0.9793 0.981 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 7 7 7 16 16 43 5 5 8 3 3 3 7 7 9 2 2 2 11 11 15 3 3 13 15 15 16 18 18 19 21 21 22 24 24 24 25 25 30 27 27 28 8 8 8 21 21 30 5 5 5 19 19 33 2 2 2 28 28 36 39 39 40 34 34 42 1 1 1 1 1 1 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 17 17 17 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 38 38 38 41 41 41 16 43 45 43 45 45 8 9 9 7 9 37 9 37 37 11 15 42 15 42 42 13 22 22 16 18 18 19 24 24 22 40 40 25 30 39 30 39 39 28 44 44 21 30 31 30 31 31 19 33 34 33 34 34 28 36 37 36 37 37 40 43 43 42 44 44 90.7894 104.0716 116.5892 117.5477 119.9936 106.4161 105.3645 119.4411 103.7044 103.5994 105.6392 126.0116 106.3517 110.9509 102.8537 105.7454 108.6246 96.3159 113.7601 115.0775 115.1333 105.141 98.8261 110.5849 105.8855 107.4911 104.0433 104.8282 110.0456 106.8003 104.8036 93.0431 107.1915 106.3353 113.7784 112.1591 117.3096 117.5815 89.32 104.0224 98.0168 93.2715 106.7302 99.864 116.4159 103.4043 121.3318 106.0722 90.9716 117.2608 98.0315 122.8019 118.0659 106.4941 101.056 122.4877 101.9951 126.3621 91.5463 106.6138 104.0322 103.0163 105.0896 102.4348 97.5248 103.6182 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 10 6 4 1 4 4 10 1 14 17 20 12 17 26 23 32 6 23 20 10 1 26 10 6 4 1 4 4 10 1 14 17 20 12 17 26 23 32 6 23 20 10 1 2 3 5 7 8 9 15 16 18 19 21 22 24 28 30 34 37 39 40 42 43 44 2 3 5 7 8 9 15 16 18 19 21 22 24 28 30 34 37 39 40 42 43 35 12 32 6 29 6 14 14 17 32 29 20 23 35 29 41 35 38 38 41 38 41 35 12 32 6 29 6 14 14 17 32 29 20 23 35 29 41 35 38 38 41 38 1 21 1 2 1 2 3 2 3 1 1 1 1 4 2 1 14 2 2 4 3 1 1 21 1 2 1 2 3 2 3 1 1 1 1 4 2 1 14 2 2 4 3 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 176.2472 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 174.7193 181.1132 181.7412 171.2921 183.2139 182.1527 182.1782 179.3003 175.2256 168.9879 177.4549 178.4717 167.4413 172.3558 171.5308 176.452 175.3767 176.9203 170.235 176.9192 169.522 192.4443 180.3608 186.5329 179.8304 184.8084 172.3465 177.0133 184.7842 179.8041 182.2921 175.95 182.7512 178.4358 171.3878 186.1147 186.0821 167.3526 173.7653 187.2429 175.4625 175.3366 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 16 16 16 43 43 43 45 45 45 7 7 43 43 45 45 7 7 16 16 45 45 5 5 5 8 8 8 5 5 5 9 9 9 8 8 8 9 9 9 7 7 9 9 37 37 3 3 3 7 7 7 9 9 9 2 2 11 11 42 42 11 11 11 15 15 15 42 42 42 2 2 11 11 15 15 3 3 13 13 15 15 16 16 18 18 18 19 19 19 18 18 18 24 24 24 22 22 22 40 40 40 21 21 22 22 24 24 24 25 25 25 39 39 39 24 24 25 25 30 30 27 27 27 44 44 44 27 27 28 28 5 5 19 19 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 10 10 10 10 10 10 12 12 12 12 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 32 32 32 32 32 6 6 6 6 6 6 6 6 6 14 14 14 14 14 14 38 38 38 38 38 38 6 6 6 6 6 6 29 29 29 29 29 29 32 32 32 32 32 32 12 12 12 12 12 12 35 35 35 35 35 35 35 35 35 14 14 14 14 14 14 35 35 35 35 35 35 35 35 35 41 41 41 41 41 41 20 20 20 20 17 17 17 17 23 23 23 23 23 23 32 32 32 32 32 32 29 29 29 29 29 29 38 38 38 38 29 29 29 29 29 29 29 29 29 38 38 38 38 38 38 35 35 35 35 35 35 41 41 41 41 41 41 41 41 41 3 9 37 3 9 37 3 9 37 15 18 15 18 15 18 39 40 39 40 39 40 3 7 37 3 7 37 21 30 31 21 30 31 19 33 34 19 33 34 13 22 13 22 13 22 2 28 36 2 28 36 2 28 36 16 18 16 18 16 18 28 36 37 28 36 37 28 36 37 34 44 34 44 34 44 21 40 21 40 19 24 19 24 25 30 39 25 30 39 5 33 34 5 33 34 8 30 31 8 30 31 39 43 39 43 8 21 31 8 21 31 8 21 31 40 43 40 43 40 43 2 36 37 2 36 37 34 42 34 42 42 44 42 44 42 170.318 59.6464 -51.9664 51.5455 -59.1261 -170.7389 -64.893 -175.5646 72.8226 31.2298 -81.1338 137.2511 24.8874 -90.9426 156.6937 77.8298 -30.0499 -18.5908 -126.4705 -158.4662 93.6541 -162.4129 -52.4799 66.0526 -44.0854 65.8476 -175.6199 147.0807 40.9902 -71.6495 23.4537 -82.6368 164.7235 -64.4474 64.8912 177.0315 53.8774 -176.7841 -64.6438 58.8425 -54.8102 169.7276 56.0749 -71.2491 175.0982 173.2171 -86.3528 41.4441 42.3782 142.8083 -89.3947 -69.1957 31.2344 159.0313 -1.9591 108.857 116.3128 -132.8711 -108.7398 2.0763 127.2906 -20.5147 -139.897 -106.8747 105.3201 -14.0623 9.5067 -138.2985 102.3191 -111.2926 -12.2033 138.7841 -122.1266 0.8754 99.9648 -56.7122 40.2992 -166.2739 -69.2625 -9.0434 -123.3095 102.8385 -11.4277 -135.5167 93.5046 -5.1639 111.6752 -19.3035 -117.972 -72.387 164.7455 26.2745 42.8769 -79.9906 141.5383 17.7204 120.968 -121.3672 -88.9451 14.3024 131.9673 -10.2058 96.1229 -115.8844 -9.5557 -14.4215 -122.6477 107.6021 -141.4163 110.3574 -19.3927 98.2495 -9.9767 -139.7268 122.5313 14.7616 -111.915 140.3153 8.0785 -99.6912 86.6864 -126.6087 -15.2655 -11.1003 135.6045 -113.0523 14.5936 -88.6828 118.8174 15.541 81.3819 -23.4558 -10.5519 -115.3895 -158.4052 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0476817449 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:-1.1873,.3808,2.5327;3.0483,.9413,1.4504;-1.4697,2.8121,-.0725;.2102,.1661,-1.7774;.7096,-.6765,-1.7307;-.1232,1.7864,.4232;-.4861,1.2804,1.1845;-.7053,-.0876,-2.0215;-.0005,1.1374,-.3081;3.2764,.0041,1.6495;3.9898,.0404,2.2991;-2.2605,3.3106,-.3845;-2.527,3.8558,.3658;.9891,-1.3569,2.5481;1.7719,-.8485,2.2526;.2502,-.7158,2.5813;.2931,-3.0609,.4983;.5436,-2.4578,1.2359;.8516,-2.7804,-.2554;-3.9683,1.1245,-.7104;-3.4749,.5509,-1.3304;-3.4016,1.9172,-.5974;-2.2524,-2.5878,-.2263;-1.3167,-2.7859,.0442;-2.6893,-3.4412,-.3369;2.6086,1.7324,-1.9596;1.7284,1.3186,-2.019;2.6237,2.1293,-1.0673;-2.4035,-.6777,-2.1837;-2.3796,-1.436,-1.5545;-2.6492,-1.0487,-3.0402;1.7954,-2.125,-1.6361;1.943,-2.6207,-2.4507;2.6419,-1.6506,-1.4384;2.4588,2.4643,.7749;2.5902,3.3122,1.2162;1.4817,2.3104,.7427;-3.4079,-.6319,1.3858;-3.0389,-1.3787,.869;-3.6514,.0328,.7037;3.9361,-.5796,-1.0234;3.7994,-.4459,-.0629;-2.0327,.0135,2.164;3.5635,.234,-1.4252;-1.4301,.8928,3.3139; 0.3344055 0.2281783 0.2055058 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 524 523 523 523 524 MxSgAt= 45 MxSgA2= 45. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 9.94D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 524 524 524 524 524 MxSgAt= 45 MxSgA2= 45. 1 6.11853031e-01 3.76479924e-01 5.86574762e-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 -0.000226341 -0.000817518 0.001563803 0.001957521 0.000779857 -0.001007720 -0.000433724 -0.000785150 0.003234004 0.003494386 0.000770062 0.000114809 -0.000855514 -0.001449342 0.002052417 0.001155193 -0.000111841 -0.000472965 -0.000858012 0.000148318 0.000125514 -0.001356496 -0.000567128 -0.001751675 0.000151575 0.000448937 -0.000167440 -0.002029249 -0.002694821 -0.000358975 -0.000740377 0.001566941 0.002681030 0.001506793 -0.001273043 -0.002731961 -0.000540689 0.003480020 -0.000945740 -0.003146457 -0.000916067 0.000787147 0.002814474 0.000432435 0.002519575 0.001010490 0.001689886 -0.002957776 -0.002027036 -0.000916669 0.000752167 -0.000340748 0.001262096 0.000864044 0.002812234 -0.000957398 0.000823915 -0.001393084 0.000938531 -0.002373855 0.000427211 -0.003403252 0.001755157 0.001852800 0.001184496 0.000083992 0.000306956 0.001649799 -0.000638513 -0.000427308 -0.000312874 -0.000451193 -0.002045209 -0.001861422 -0.000889259 0.001998847 -0.001448689 0.002048519 -0.000021009 -0.002164895 -0.003402444 -0.001929894 0.003148105 0.000363414 0.001620603 0.002144877 -0.001397080 -0.001960776 0.000131519 0.000521517 0.000724676 -0.002438967 -0.001275138 -0.001340293 0.001147161 -0.001235992 0.000394950 -0.003007211 -0.000065764 -0.000045842 -0.000375847 0.000443389 0.000798579 -0.000837810 0.001741936 0.001053471 0.002442651 0.000531097 -0.000420337 -0.000029225 -0.001581934 -0.002244463 0.001301800 -0.001425028 -0.000101714 -0.002675101 0.001044077 0.000627996 -0.000244926 -0.001382842 0.000267308 -0.002031294 0.002281514 -0.002095750 0.002529873 0.000321119 -0.000035391 0.000411689 0.000176987 0.002021720 0.000807853 -0.000436311 -0.000382071 0.002903585 0.000118466 0.003494386 0.001572612 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1147.22961476606 -1147.22961532087 -0.000000554815 -1147.22961531971 0.000000001161 -1147.22961532798 -0.000000008270 -1147.22961532817 -0.000000000186 -1147.22961533 5 1.143324049925e+03 -5.601999500860e+03 1.866383827327e+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) PT41383.200S Thu Jul 18 23:16:46 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 -0.804526 0.420893 0.402899 -0.867975 0.417263 -0.946282 0.487412 0.437755 0.500828 -0.750463 0.335254 -0.726282 0.303921 -0.782160 0.389962 0.399306 -0.808226 0.407046 0.400123 -0.764989 0.347839 0.412587 -0.793415 0.447934 0.337012 -0.687448 0.321710 0.377271 -0.739057 0.420373 0.335093 -0.796332 0.331184 0.451816 -0.767011 0.342267 0.430771 -0.786470 0.385889 0.400426 -0.777512 0.377377 0.456600 0.391187 0.328150 -0.00000 -19.13057 -19.13033 -19.12876 -19.12784 -19.12780 -19.12778 -19.12090 -19.11964 -19.11730 -19.11688 -19.11479 -19.11232 -19.11111 -19.11018 -19.11015 -1.03028 -1.02599 -1.02222 -1.01931 -1.01837 -1.01310 -1.01136 -1.00760 -1.00517 -1.00202 -1.00004 -0.99443 -0.99035 -0.98834 -0.98775 -0.54819 -0.54485 -0.54046 -0.53929 -0.53588 -0.53468 -0.53295 -0.53059 -0.52841 -0.52786 -0.52368 -0.52328 -0.52133 -0.51910 -0.51575 -0.44228 -0.43713 -0.43195 -0.43007 -0.41536 -0.41240 -0.40633 -0.40255 -0.39551 -0.39181 -0.39013 -0.38022 -0.37735 -0.37574 -0.36321 -0.33206 -0.33043 -0.32951 -0.32753 -0.32607 -0.32534 -0.32298 -0.32122 -0.31921 -0.31787 -0.31734 -0.31482 -0.31439 -0.31165 -0.31106 -0.00210 0.02577 0.03231 0.04166 0.05502 0.06352 0.06968 0.07454 0.08169 0.09307 0.09993 0.10578 0.10887 0.11173 0.11261 0.11619 0.12420 0.13262 0.13737 0.14028 0.14141 0.14518 0.14987 0.15543 0.15985 0.16245 0.16817 0.17778 0.18028 0.18167 0.18850 0.19184 0.19680 0.19833 0.20541 0.20633 0.20927 0.21169 0.21448 0.22265 0.22717 0.23140 0.23480 0.24002 0.24175 0.24414 0.25155 0.25324 0.25562 0.25815 0.26028 0.26282 0.26701 0.27077 0.27426 0.27576 0.27782 0.28014 0.28222 0.28410 0.29124 0.29447 0.29588 0.29666 0.30261 0.30392 0.30510 0.30902 0.31181 0.32015 0.32771 0.33123 0.34477 0.36246 0.37181 0.37801 0.40313 0.42541 0.43663 0.44062 0.45450 0.46305 0.46664 0.47472 0.48256 0.49037 0.49206 0.50137 0.51499 0.51631 0.53020 0.53405 0.53719 0.55140 0.55781 0.56236 0.56940 0.57111 0.58467 0.58773 0.59420 0.59951 0.60237 0.60535 0.61470 0.62469 0.62700 0.64038 0.64857 0.65456 0.65870 0.66523 0.67278 0.67830 0.68108 0.68753 0.69516 0.70753 0.72271 0.74514 0.94660 0.95879 0.96506 0.97367 0.98369 0.98780 0.98822 0.99485 1.00911 1.01380 1.01635 1.01805 1.02144 1.03626 1.03858 1.04544 1.05281 1.05732 1.06003 1.06649 1.06942 1.07359 1.07532 1.07823 1.08200 1.08638 1.09645 1.09898 1.10062 1.11016 1.11160 1.11769 1.12261 1.12497 1.13007 1.13644 1.13978 1.14648 1.15130 1.15687 1.16640 1.17537 1.18175 1.19665 1.22012 1.24113 1.25299 1.26710 1.27442 1.28063 1.28657 1.29761 1.30013 1.30550 1.30983 1.31530 1.31917 1.33024 1.33044 1.34539 1.34792 1.35664 1.35766 1.36815 1.37139 1.37858 1.38695 1.39023 1.40087 1.40857 1.42457 1.42713 1.43219 1.43870 1.44612 1.45067 1.47159 1.47757 1.48123 1.48678 1.50238 1.50551 1.51688 1.52584 1.53460 1.54614 1.55725 1.56167 1.57228 1.57499 1.59221 1.60414 1.60988 1.61425 1.62567 1.62688 1.63358 1.65074 1.66396 1.67468 1.68254 1.68802 1.69612 1.70032 1.70897 1.73325 1.73658 1.74440 1.75737 1.76148 1.78118 1.78515 1.80388 1.80844 1.81166 1.82775 1.83820 1.84704 1.86313 1.88500 2.03028 2.03557 2.03585 2.04296 2.04424 2.05319 2.05629 2.20792 2.23012 2.23834 2.24893 2.26370 2.28319 2.29122 2.30546 2.32045 2.32385 2.33491 2.34177 2.35787 2.36809 2.38206 2.39203 2.40604 2.41258 2.44812 2.45669 2.48016 2.49029 2.52939 2.57116 2.57503 2.59079 2.59332 2.59751 2.60465 2.61223 2.67393 2.68346 2.69014 2.70512 2.71214 2.71871 2.72607 2.73903 2.74362 2.75318 2.76265 2.78352 2.78604 2.80815 2.80931 2.81672 2.83130 2.83643 2.84970 2.86033 2.87530 2.89757 2.92964 3.05725 3.07147 3.07915 3.08330 3.08932 3.09110 3.09370 3.10144 3.10609 3.11119 3.11392 3.11921 3.12086 3.13026 3.13307 3.13888 3.14260 3.14550 3.15055 3.15204 3.15838 3.16291 3.16796 3.17114 3.18036 3.18394 3.19168 3.19634 3.20318 3.21636 3.29999 3.30200 3.30665 3.31353 3.31672 3.31867 3.33022 3.33104 3.33883 3.34823 3.35028 3.35788 3.36680 3.37051 3.39143 3.68262 3.69657 3.70199 3.71272 3.71793 3.72504 3.73028 3.73317 3.73667 3.74583 3.75374 3.76361 3.77281 3.78416 3.80433 3.90884 3.91453 3.92172 3.92516 3.92619 3.92911 3.93959 3.94104 3.94535 3.95407 3.96150 3.96285 3.97058 3.97858 4.01508 5.01408 5.02265 5.02576 5.03219 5.03518 5.04293 5.04488 5.04630 5.05467 5.06232 5.07010 5.07456 5.08293 5.10222 5.22383 5.36352 5.38120 5.40799 5.41208 5.43137 5.43960 5.45034 5.46208 5.46702 5.48506 5.49272 5.49753 5.51341 5.53745 5.57344 5.65421 5.66406 5.66868 5.67086 5.67786 5.68326 5.69179 5.71743 5.72635 5.74126 5.74648 5.75727 5.76095 5.79170 5.80209 49.87988 49.89328 49.90637 49.91502 49.92154 49.92372 49.92810 49.92986 49.93539 49.94376 49.94685 49.95389 49.96192 49.96831 49.98270 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 -0.801174 0.415107 0.404185 -0.880531 0.415163 -0.866870 0.476542 0.454883 0.452657 -0.741661 0.341292 -0.743175 0.313651 -0.789162 0.386615 0.406758 -0.798180 0.406779 0.397952 -0.765110 0.356415 0.406163 -0.772074 0.423978 0.341285 -0.701926 0.363101 0.355737 -0.727064 0.407643 0.336592 -0.782416 0.340066 0.414581 -0.763771 0.350946 0.403374 -0.774984 0.391538 0.381875 -0.745599 0.378869 0.434313 0.359752 0.335884 -0.00000 4.84347824e-01 4.15624649e-01 7.77742083e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2311 1.0564 1.9768 2.5572 -128.6068 -95.5306 -93.5402 17.7584 19.7479 44.4487 -22.7142 10.3619 12.3523 17.7584 19.7479 44.4487 95.4007 32.0956 -11.7880 -26.6141 -26.8907 68.2700 -19.1253 -6.2657 14.0056 -4.7166 -4597.5829 -1916.8914 -1369.7366 248.6126 441.2270 197.6298 369.1947 118.3741 305.9542 -819.2952 -801.8705 -579.3513 251.4772 -11.5725 -19.1572 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1147.2296153 7.382E-9 1.053E-5 -23.3235767,39.5483874,-16.2248107,10.1543933,3.093624,19.9513068 C01 [X(H30O15)] -0.0235218 0.8350499 0.5606761 0.000027833 -0.000007695 0.000031497 0.000003063 0.000014901 -0.000013370 0.000004031 -0.000003809 0.000015555 -0.000005031 -0.000006218 0.000016405 0.000013128 -0.000003138 -0.000024411 -0.000004368 0.000006536 0.000011342 -0.000006712 -0.000005959 -0.000001076 -0.000002047 -0.000001478 0.000000008 0.000005349 0.000008095 -0.000008794 0.000000451 -0.000032586 0.000018115 0.000005042 0.000002145 0.000002234 0.000009126 -0.000009125 -0.000017271 0.000005886 0.000003041 0.000008495 -0.000008131 0.000023082 0.000006179 -0.000000447 -0.000004724 -0.000016264 -0.000001350 0.000001521 -0.000012191 -0.000011249 0.000012568 -0.000009416 0.000005113 -0.000011822 0.000000826 -0.000000293 -0.000001327 -0.000000181 0.000009941 -0.000001013 0.000000540 -0.000006632 0.000005098 0.000002807 0.000008396 0.000002630 0.000003461 -0.000000381 0.000018026 -0.000024725 -0.000001102 -0.000004696 0.000013471 -0.000004358 0.000001386 0.000004781 -0.000000329 -0.000010635 0.000012895 -0.000004502 -0.000001131 -0.000006984 -0.000001993 -0.000009142 -0.000000299 0.000000531 0.000000387 -0.000013429 -0.000001311 0.000003335 0.000006751 0.000000603 -0.000002416 0.000007413 -0.000036909 0.000004222 0.000005479 0.000001968 -0.000001774 -0.000006576 0.000006107 0.000001923 0.000017166 -0.000002293 0.000009047 -0.000001731 0.000002229 -0.000008849 0.000009131 0.000006320 -0.000014743 -0.000004791 0.000006164 0.000002667 -0.000010786 0.000002053 -0.000007186 -0.000001124 0.000003882 -0.000003153 -0.000005990 -0.000009066 -0.000020760 -0.000007821 -0.000016275 0.000023835 0.000004883 -0.000000620 0.000018078 0.000010318 0.000004687 0.000004143 -0.000000414 -0.000006505 0.000006710 -0.000022107 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6843,2.195,-.5691;.7901,1.5787,3.0258;1.5646,1.8857,-2.0276;1.2897,-1.2187,-.2908;.8261,-1.7667,.3774;.9742,1.5137,-.4078;.0226,1.7595,-.4463;.9558,-1.5298,-1.159;1.0042,.5315,-.3332;.0747,1.0931,3.4975;-.064,1.5701,4.3254;1.8502,2.0195,-2.9613;1.6867,2.9529,-3.1436;-2.2098,.9552,1.8687;-1.4051,1.0398,2.4198;-2.0187,1.4388,1.0395;-2.3889,-1.676,1.0723;-2.3317,-.7359,1.3612;-1.5379,-2.0748,1.3468;-.0736,.3951,-4.1706;.0644,-.47,-3.7354;.6098,.9826,-3.7829;-2.4491,-1.7905,-1.6132;-2.4468,-1.7614,-.6197;-3.134,-2.4222,-1.8646;3.3149,-.4154,1.578;2.7644,-.6971,.8249;3.0514,.5129,1.7296;.0717,-1.97,-2.6699;-.8496,-2.0073,-2.3216;.2549,-2.8444,-3.0353;.0957,-2.7076,1.7438;.2946,-3.6509,1.787;.5926,-2.2812,2.4867;2.0972,2.1152,1.9644;2.4725,3.0027,2.0124;1.6831,2.031,1.0694;-2.4346,.7627,-2.7272;-2.5251,-.1355,-2.345;-1.6203,.7077,-3.275;1.5292,-1.315,3.5746;.9857,-.5047,3.6583;-1.999,1.7124,-1.3776;2.2337,-1.0564,2.9428;-1.8826,3.1283,-.714; Gaussian 16 GINC-CABRERA LAMSABHI Optimization 15-agua/ CONF550 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:-1.6843,2.195,-.5691;.7901,1.5787,3.0258;1.5646,1.8857,-2.0276;1.2897,-1.2187,-.2908;.8261,-1.7667,.3774;.9742,1.5137,-.4078;.0226,1.7595,-.4463;.9558,-1.5298,-1.159;1.0042,.5315,-.3332;.0747,1.0931,3.4975;-.064,1.5701,4.3254;1.8502,2.0195,-2.9613;1.6867,2.9529,-3.1436;-2.2098,.9552,1.8687;-1.4051,1.0398,2.4198;-2.0187,1.4388,1.0395;-2.3889,-1.676,1.0723;-2.3317,-.7359,1.3612;-1.5379,-2.0748,1.3468;-.0736,.3951,-4.1706;.0644,-.47,-3.7354;.6098,.9826,-3.7829;-2.4491,-1.7905,-1.6132;-2.4468,-1.7614,-.6197;-3.134,-2.4222,-1.8646;3.3149,-.4154,1.578;2.7644,-.6971,.8249;3.0514,.5129,1.7296;.0717,-1.97,-2.6699;-.8496,-2.0073,-2.3216;.2549,-2.8444,-3.0353;.0957,-2.7076,1.7438;.2946,-3.6509,1.787;.5926,-2.2812,2.4867;2.0972,2.1152,1.9644;2.4725,3.0027,2.0124;1.6831,2.031,1.0694;-2.4346,.7627,-2.7272;-2.5251,-.1355,-2.345;-1.6203,.7077,-3.275;1.5292,-1.315,3.5746;.9857,-.5047,3.6583;-1.999,1.7124,-1.3776;2.2337,-1.0564,2.9428;-1.8826,3.1283,-.714; Optimization 15-agua/ CONF550 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/CONF550/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 1 2 2 3 3 4 4 4 5 6 6 6 8 10 10 10 12 12 14 14 14 17 17 17 19 20 20 20 21 23 23 23 23 26 26 26 28 29 29 32 32 34 35 35 38 38 38 41 41 7 16 43 45 10 35 6 12 5 8 9 32 7 9 37 29 11 15 42 13 22 15 16 18 18 19 24 32 21 22 40 29 24 25 30 39 27 28 44 35 30 31 33 34 41 36 37 39 40 43 42 44 1.7659 1.8087 0.9928 0.9651 0.9849 1.7672 1.7637 0.9856 0.9806 0.9808 1.7739 1.8127 0.9835 0.9854 1.7183 1.8051 0.9655 1.8314 1.8462 0.965 1.8135 0.9791 0.9788 1.7698 0.9852 0.9791 1.6951 1.7963 0.9782 0.9811 1.8144 1.8399 0.994 0.965 1.7627 1.8112 0.9744 0.9767 1.8555 1.8796 0.9856 0.9652 0.9649 0.9902 1.7304 0.9648 0.9897 0.9803 0.983 1.7068 0.9793 0.981 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 7 7 7 16 16 43 5 5 8 3 3 3 7 7 9 2 2 2 11 11 15 3 3 13 15 15 16 18 18 19 21 21 22 24 24 24 25 25 30 27 27 28 8 8 8 21 21 30 5 5 5 19 19 33 2 2 2 28 28 36 39 39 40 34 34 42 1 1 1 1 1 1 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 17 17 17 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 38 38 38 41 41 41 16 43 45 43 45 45 8 9 9 7 9 37 9 37 37 11 15 42 15 42 42 13 22 22 16 18 18 19 24 24 22 40 40 25 30 39 30 39 39 28 44 44 21 30 31 30 31 31 19 33 34 33 34 34 28 36 37 36 37 37 40 43 43 42 44 44 90.7894 104.0716 116.5892 117.5477 119.9936 106.4161 105.3645 119.4411 103.7044 103.5994 105.6392 126.0116 106.3517 110.9509 102.8537 105.7454 108.6246 96.3159 113.7601 115.0775 115.1333 105.141 98.8261 110.5849 105.8855 107.4911 104.0433 104.8282 110.0456 106.8003 104.8036 93.0431 107.1915 106.3353 113.7784 112.1591 117.3096 117.5815 89.32 104.0224 98.0168 93.2715 106.7302 99.864 116.4159 103.4043 121.3318 106.0722 90.9716 117.2608 98.0315 122.8019 118.0659 106.4941 101.056 122.4877 101.9951 126.3621 91.5463 106.6138 104.0322 103.0163 105.0896 102.4348 97.5248 103.6182 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 10 6 4 1 4 4 10 1 14 17 20 12 17 26 23 32 6 23 20 10 1 26 10 6 4 1 4 4 10 1 14 17 20 12 17 26 23 32 6 23 20 10 1 26 2 3 5 7 8 9 15 16 18 19 21 22 24 28 30 34 37 39 40 42 43 44 2 3 5 7 8 9 15 16 18 19 21 22 24 28 30 34 37 39 40 42 43 44 35 12 32 6 29 6 14 14 17 32 29 20 23 35 29 41 35 38 38 41 38 41 35 12 32 6 29 6 14 14 17 32 29 20 23 35 29 41 35 38 38 41 38 41 1 21 1 2 1 2 3 2 3 1 1 1 1 4 2 1 14 2 2 4 3 1 1 21 1 2 1 2 3 2 3 1 1 1 1 4 2 1 14 2 2 4 3 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 176.2472 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.7193 181.1132 181.7412 171.2921 183.2139 182.1527 182.1782 179.3003 175.2256 168.9879 177.4549 178.4717 167.4413 172.3558 171.5308 176.452 175.3767 176.9203 170.235 176.9192 169.522 192.4443 180.3608 186.5329 179.8304 184.8084 172.3465 177.0133 184.7842 179.8041 182.2921 175.95 182.7512 178.4358 171.3878 186.1147 186.0821 167.3526 173.7653 187.2429 175.4625 175.3366 179.4927 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 16 16 16 43 43 43 45 45 45 7 7 43 43 45 45 7 7 16 16 45 45 5 5 5 8 8 8 5 5 5 9 9 9 8 8 8 9 9 9 7 7 9 9 37 37 3 3 3 7 7 7 9 9 9 2 2 11 11 42 42 11 11 11 15 15 15 42 42 42 2 2 11 11 15 15 3 3 13 13 15 15 16 16 18 18 18 19 19 19 18 18 18 24 24 24 22 22 22 40 40 40 21 21 22 22 24 24 24 25 25 25 39 39 39 24 24 25 25 30 30 27 27 27 44 44 44 27 27 28 28 5 5 19 19 33 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 10 10 10 10 10 10 12 12 12 12 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 32 32 32 32 32 32 6 6 6 6 6 6 6 6 6 14 14 14 14 14 14 38 38 38 38 38 38 6 6 6 6 6 6 29 29 29 29 29 29 32 32 32 32 32 32 12 12 12 12 12 12 35 35 35 35 35 35 35 35 35 14 14 14 14 14 14 35 35 35 35 35 35 35 35 35 41 41 41 41 41 41 20 20 20 20 17 17 17 17 23 23 23 23 23 23 32 32 32 32 32 32 29 29 29 29 29 29 38 38 38 38 29 29 29 29 29 29 29 29 29 38 38 38 38 38 38 35 35 35 35 35 35 41 41 41 41 41 41 41 41 41 41 3 9 37 3 9 37 3 9 37 15 18 15 18 15 18 39 40 39 40 39 40 3 7 37 3 7 37 21 30 31 21 30 31 19 33 34 19 33 34 13 22 13 22 13 22 2 28 36 2 28 36 2 28 36 16 18 16 18 16 18 28 36 37 28 36 37 28 36 37 34 44 34 44 34 44 21 40 21 40 19 24 19 24 25 30 39 25 30 39 5 33 34 5 33 34 8 30 31 8 30 31 39 43 39 43 8 21 31 8 21 31 8 21 31 40 43 40 43 40 43 2 36 37 2 36 37 34 42 34 42 42 44 42 44 42 44 170.318 59.6464 -51.9664 51.5455 -59.1261 -170.7389 -64.893 -175.5646 72.8226 31.2298 -81.1338 137.2511 24.8874 -90.9426 156.6937 77.8298 -30.0499 -18.5908 -126.4705 -158.4662 93.6541 -162.4129 -52.4799 66.0526 -44.0854 65.8476 -175.6199 147.0807 40.9902 -71.6495 23.4537 -82.6368 164.7235 -64.4474 64.8912 177.0315 53.8774 -176.7841 -64.6438 58.8425 -54.8102 169.7276 56.0749 -71.2491 175.0982 173.2171 -86.3528 41.4441 42.3782 142.8083 -89.3947 -69.1957 31.2344 159.0313 -1.9591 108.857 116.3128 -132.8711 -108.7398 2.0763 127.2906 -20.5147 -139.897 -106.8747 105.3201 -14.0623 9.5067 -138.2985 102.3191 -111.2926 -12.2033 138.7841 -122.1266 0.8754 99.9648 -56.7122 40.2992 -166.2739 -69.2625 -9.0434 -123.3095 102.8385 -11.4277 -135.5167 93.5046 -5.1639 111.6752 -19.3035 -117.972 -72.387 164.7455 26.2745 42.8769 -79.9906 141.5383 17.7204 120.968 -121.3672 -88.9451 14.3024 131.9673 -10.2058 96.1229 -115.8844 -9.5557 -14.4215 -122.6477 107.6021 -141.4163 110.3574 -19.3927 98.2495 -9.9767 -139.7268 122.5313 14.7616 -111.915 140.3153 8.0785 -99.6912 86.6864 -126.6087 -15.2655 -11.1003 135.6045 -113.0523 14.5936 -88.6828 118.8174 15.541 81.3819 -23.4558 -10.5519 -115.3895 -158.4052 96.7572 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00060 0.00061 0.00078 0.00083 0.00091 0.00111 0.00119 0.00131 0.00148 0.00151 0.00164 0.00186 0.00194 0.00202 0.00243 0.00265 0.00278 0.00292 0.00319 0.00333 0.00360 0.00375 0.00420 0.00449 0.00472 0.00488 0.00493 0.00513 0.00533 0.00573 0.00586 0.00599 0.00606 0.00664 0.00674 0.00702 0.00723 0.00749 0.00768 0.00793 0.00848 0.00868 0.00881 0.00926 0.00962 0.00974 0.01007 0.01020 0.01053 0.01078 0.01103 0.01131 0.01154 0.01166 0.01200 0.01220 0.01227 0.01240 0.01287 0.01310 0.01333 0.01335 0.01345 0.01357 0.01423 0.01458 0.01485 0.01505 0.01554 0.01558 0.01585 0.01607 0.01651 0.01683 0.01780 0.01814 0.01833 0.01928 0.01993 0.02053 0.02094 0.02151 0.02865 0.03365 0.03769 0.03930 0.04118 0.04148 0.04274 0.04494 0.04580 0.04627 0.04672 0.04765 0.05196 0.05420 0.05717 0.06351 0.07207 0.31319 0.34840 0.35244 0.35870 0.37567 0.40006 0.40621 0.41780 0.42107 0.42506 0.43261 0.44051 0.44375 0.44608 0.44985 0.45055 0.45437 0.45879 0.46366 0.46791 0.46990 0.47472 0.47508 0.52623 0.52629 0.52688 0.52697 0.52722 0.52736 0.52788 Angle between quadratic step and forces= 61.48 degrees. 1 2 0.00085017 0.00000064 0.00000056 0.00000030 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 3.33703 3.41786 1.87613 1.82375 1.86123 3.33959 3.33285 1.86245 1.85316 1.85352 3.35212 3.42556 1.85863 1.86220 3.24703 3.41109 1.82449 3.46084 3.48884 1.82362 3.42704 1.85017 1.84957 3.34446 1.86169 1.85024 3.20324 3.39456 1.84850 1.85392 3.42864 3.47699 1.87833 1.82366 3.33098 3.42259 1.84144 1.84575 3.50631 3.55197 1.86259 1.82395 1.82348 1.87129 3.27001 1.82329 1.87032 1.85252 1.85769 3.22533 1.85067 1.85374 1.58457 1.81639 2.03486 2.05159 2.09428 1.85731 1.83896 2.08464 1.80998 1.80815 1.84375 2.19932 1.85619 1.93646 1.79514 1.84561 1.89586 1.68103 1.98549 2.00848 2.00946 1.83506 1.72484 1.93007 1.84805 1.87607 1.81590 1.82960 1.92066 1.86402 1.82917 1.62391 1.87084 1.85590 1.98581 1.95755 2.04744 2.05218 1.55893 1.81553 1.71072 1.62789 1.86279 1.74296 2.03184 1.80475 2.11764 1.85131 1.58775 2.04659 1.71097 2.14330 2.06064 1.85867 1.76376 2.13781 1.78015 2.20543 1.59778 1.86076 1.81570 1.79797 1.83416 1.78782 1.70213 1.80848 3.07609 3.04943 3.16102 3.17198 2.98961 3.19769 3.17916 3.17961 3.12938 3.05826 2.94940 3.09717 3.11492 2.92240 3.00818 2.99378 3.07967 3.06090 3.08784 2.97116 3.08782 2.95872 3.35879 3.14789 3.25561 3.13863 3.22551 3.00801 3.08946 3.22509 3.13817 3.18160 3.07091 3.18961 3.11429 2.99128 3.24831 3.24775 2.92085 3.03278 3.26801 3.06240 3.06020 3.13274 2.97261 1.04103 -0.90698 0.89964 -1.03194 -2.97996 -1.13260 -3.06418 1.27099 0.54506 -1.41605 2.39548 0.43437 -1.58725 2.73482 1.35839 -0.52447 -0.32447 -2.20733 -2.76576 1.63457 -2.83464 -0.91595 1.15284 -0.76944 1.14926 -3.06514 2.56704 0.71541 -1.25052 0.40934 -1.44228 2.87497 -1.12482 1.13257 3.08978 0.94034 -3.08546 -1.12825 1.02700 -0.95662 2.96231 0.97869 -1.24353 3.05604 3.02321 -1.50714 0.72334 0.73964 2.49248 -1.56023 -1.20769 0.54514 2.77562 -0.03419 1.89991 2.03004 -2.31904 -1.89787 0.03624 2.22164 -0.35805 -2.44166 -1.86531 1.83818 -0.24543 0.16592 -2.41376 1.78581 -1.94242 -0.21299 2.42224 -2.13151 0.01528 1.74471 -0.98981 0.70335 -2.90203 -1.20886 -0.15784 -2.15216 1.79487 -0.19945 -2.36521 1.63196 -0.09013 1.94910 -0.33691 -2.05900 -1.26339 2.87535 0.45858 0.74834 -1.39610 2.47031 0.30928 2.11129 -2.11826 -1.55239 0.24962 2.30326 -0.17813 1.67766 -2.02256 -0.16678 -0.25170 -2.14061 1.87801 -2.46818 1.92610 -0.33847 1.71478 -0.17413 -2.43869 2.13857 0.25764 -1.95329 2.44896 0.14100 -1.73994 1.51296 -2.20974 -0.26643 -0.19374 2.36674 -1.97313 0.25471 -1.54781 2.07375 0.27124 1.42038 -0.40938 -0.18417 -2.01393 -2.76469 1.68873 -0.00000 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3.528042 4.621555 2.870332 3.075929 3.625377 4.434715 3.781283 3.144607 4.056926 4.786106 5.355299 6.024139 5.699572 5.010375 5.672268 5.863309 5.659796 5.133881 6.721997 6.229036 6.165348 6.730377 6.311729 7.580685 0.000000 5.486179 3.731130 4.030748 1.921318 2.258614 3.100279 3.894607 2.810718 2.439049 4.193125 5.039201 4.748757 5.498456 5.344396 4.790105 5.242709 5.251346 5.124394 4.547606 5.848259 5.304513 5.356834 5.858368 5.511435 6.708256 0.974448 0.000000 5.526329 2.816042 4.267491 3.191182 3.460725 3.144016 3.932193 4.111889 2.906299 3.510459 4.190689 5.071205 5.618220 5.281650 4.540319 5.199957 5.900925 5.538332 5.282496 6.677708 6.305102 6.047307 6.836326 6.396971 7.732538 0.976728 1.537783 0.000000 4.984367 6.749079 4.184238 2.776368 3.145871 4.250556 4.342283 1.805069 3.547812 6.886165 7.841204 4.377654 5.202674 5.861764 6.094627 5.454242 4.488266 4.852680 4.328447 2.804804 1.839942 3.200960 2.739140 3.254121 3.336040 5.565921 4.591772 5.865017 0.000000 4.629001 6.644028 4.590280 3.053376 3.186028 4.402987 4.297249 2.199848 3.719683 6.658030 7.589340 4.890122 5.631410 5.308964 5.663443 4.953730 3.741330 4.168450 3.733037 3.129308 2.279846 3.633849 1.762679 2.346885 2.366266 5.923199 4.967741 6.162920 0.985639 0.000000 5.936128 7.522425 5.010447 3.353531 3.624148 5.139394 5.286954 2.395843 4.388522 7.629790 8.588887 5.119317 5.972463 6.675331 6.899286 6.333893 5.022610 5.519488 4.796774 3.448302 2.482721 3.915401 3.231729 3.782427 3.610116 6.045341 5.080320 6.464951 0.965194 1.558793 0.000000 5.705606 4.527499 6.122099 2.789656 1.812730 4.818795 4.975688 3.248588 3.953700 4.185849 4.998922 6.896539 7.645962 4.329818 4.092958 4.707398 2.772838 3.150595 1.796322 6.681029 5.918630 6.665371 4.311239 3.598018 4.851125 3.955396 3.465407 4.371314 4.474974 4.232235 4.783724 0.000000 6.606168 5.397081 6.842320 3.350007 2.412366 5.652548 5.859493 3.689803 4.742479 5.047713 5.816441 7.557693 8.358162 5.243546 5.029071 5.640464 3.407695 3.946614 2.456814 7.210964 6.377114 7.252032 4.748698 4.108219 5.157459 4.431031 3.968689 4.994006 4.768475 4.570653 4.889394 0.964946 0.000000 5.878681 3.902397 6.219856 3.054337 2.183613 4.788000 5.025434 3.739942 4.004104 3.560349 4.317990 7.053941 7.764915 4.325529 3.876128 4.769903 3.355090 3.493762 2.425108 7.205966 6.501845 7.068293 5.128542 4.376948 5.730750 3.423116 3.160355 3.798161 5.192116 5.027387 5.560864 0.990242 1.566614 0.000000 4.552428 1.767233 4.033863 4.105161 4.382076 2.692645 3.200313 4.933927 2.996942 2.736015 3.246863 4.932820 5.192537 4.461531 3.691866 4.272410 5.940909 5.301658 5.581343 6.731228 6.580524 6.043758 6.980136 6.507882 7.912913 2.834694 3.106802 1.879619 6.501346 6.636904 7.279274 5.226291 6.043829 4.675986 0.000000 4.959382 2.426052 4.288716 4.952147 5.303828 3.212412 3.686853 5.735956 3.710074 3.406192 3.719722 5.107986 5.215793 5.112491 4.365211 4.854216 6.812360 6.122250 6.504457 7.177177 7.134144 6.413766 7.768023 7.336457 8.711693 3.547024 3.896616 2.571836 7.239830 7.410842 8.036486 6.191095 7.004589 5.628425 0.964846 0.000000 3.748432 2.197657 3.102645 3.544795 3.954195 1.718256 2.264583 4.263084 2.162600 3.059824 3.723721 4.034198 4.312744 4.117162 3.513256 3.748963 5.506684 4.884620 5.225873 5.763696 5.653477 5.079031 6.235020 5.855845 7.186361 2.984326 2.944751 2.147775 5.708500 5.849955 6.531293 5.042786 5.892938 4.668340 0.989730 1.567343 0.000000 2.696647 6.645414 4.212390 4.871647 5.164154 4.190887 3.497715 4.382882 4.196432 6.719602 7.484036 4.471451 4.685728 4.605361 5.256279 3.849399 4.514971 4.355579 5.045073 2.791604 2.963360 3.229766 2.785654 3.288220 3.372868 7.278677 6.463598 7.072608 3.708431 3.217100 4.509885 6.199641 6.877918 6.753811 6.661653 7.180624 5.742683 0.000000 3.048364 6.540291 4.572961 4.466166 4.615545 4.326443 3.699648 3.932889 4.116878 6.511878 7.311737 4.916015 5.283559 4.364001 5.033885 3.766974 3.750942 3.759528 4.285461 3.102292 2.958203 3.625656 1.811155 2.371979 2.414562 7.040907 6.192190 6.936933 3.195978 2.512279 3.942407 5.495762 6.114098 6.137594 6.708432 7.335701 5.836245 0.980310 0.000000 3.088415 6.802138 3.617597 4.591836 5.044554 3.949900 3.436108 4.014978 3.946269 6.992082 7.805919 3.723312 3.999291 5.183289 5.708597 4.394123 5.017150 4.907610 5.395411 1.814356 2.106460 2.303595 3.112797 3.718886 3.751865 7.012038 6.165062 6.848981 3.224733 2.978967 4.023753 6.308560 6.948930 6.857681 6.576633 7.069279 5.615827 0.983048 1.547487 0.000000 6.310091 3.036631 6.452173 3.873971 3.304580 4.916231 5.281152 4.773004 4.353922 2.814335 3.380239 7.344406 7.960858 4.695162 3.935552 5.157321 4.663040 4.487884 3.866215 8.092095 7.503085 7.762598 6.554881 5.796524 7.249594 2.825672 3.077123 3.010428 6.445679 6.395581 6.903156 2.710365 3.189983 1.730416 3.831665 4.687583 4.182807 7.729259 7.271267 7.805649 0.000000 5.682211 2.186014 6.194976 4.024540 3.518777 4.539473 4.785572 4.925160 4.123838 1.846215 2.419018 7.137044 7.662399 3.942726 3.103976 4.434097 4.409922 4.041640 3.765183 7.951277 7.450935 7.597670 6.421790 5.626870 7.151976 3.124186 3.350966 3.003776 6.559540 6.433116 7.128231 3.051247 3.725287 2.164081 3.311836 4.149886 3.690305 7.353804 6.964320 7.505411 0.979332 0.000000 0.992806 5.214140 3.626460 4.537473 4.813060 3.133672 2.226324 4.392099 3.391841 5.333980 6.024061 4.173507 4.271043 3.340131 3.902068 2.432658 4.199498 3.688687 4.688132 3.639112 3.818379 3.622665 3.539608 3.583622 4.315136 6.442087 5.774676 6.049826 4.417906 4.006104 5.347156 5.802457 6.636313 6.131804 5.301908 5.757735 4.432521 1.706771 2.151223 2.180145 6.792547 6.259729 0.000000 6.185141 3.005801 5.814552 3.372451 3.011132 4.406656 4.929979 4.322231 3.842633 3.096652 3.753595 6.668385 7.308863 4.994514 4.231790 5.285021 5.025077 4.842188 4.220097 7.617848 7.046180 7.213230 6.574542 5.924094 7.334081 1.855462 2.212827 2.145595 6.083674 6.174558 6.546010 2.955504 3.439032 2.097903 3.321905 4.171284 3.653134 7.566458 7.173288 7.525077 0.980956 1.540699 6.651972 0.000000 0.965087 4.850872 3.892593 5.398099 5.699917 3.295784 2.361213 5.472865 3.901548 5.070563 5.579534 4.495924 4.321319 3.391143 3.796204 2.438811 5.150608 4.409135 5.606992 4.763509 5.086051 4.498260 5.032330 4.923017 5.804971 6.695129 6.212613 6.095596 5.799771 5.479623 6.754989 6.634237 7.546700 6.755336 4.902992 5.139676 4.135073 3.154956 3.704841 3.533699 7.055228 6.367303 1.568000 6.915820 0.000000 H30O15 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1873,.3808,2.5327;3.0483,.9413,1.4504;-1.4697,2.8121,-.0725;.2102,.1661,-1.7774;.7096,-.6765,-1.7307;-.1232,1.7864,.4232;-.4861,1.2804,1.1845;-.7053,-.0876,-2.0215;-.0005,1.1374,-.3081;3.2764,.0041,1.6495;3.9898,.0404,2.2991;-2.2605,3.3106,-.3845;-2.527,3.8558,.3658;.9891,-1.3569,2.5481;1.7719,-.8485,2.2526;.2502,-.7158,2.5813;.2931,-3.0609,.4983;.5436,-2.4578,1.2359;.8516,-2.7804,-.2554;-3.9683,1.1245,-.7104;-3.4749,.5509,-1.3304;-3.4016,1.9172,-.5974;-2.2524,-2.5878,-.2263;-1.3167,-2.7859,.0442;-2.6893,-3.4412,-.3369;2.6086,1.7324,-1.9596;1.7284,1.3186,-2.019;2.6237,2.1293,-1.0673;-2.4035,-.6777,-2.1837;-2.3796,-1.436,-1.5545;-2.6492,-1.0487,-3.0402;1.7954,-2.125,-1.6361;1.943,-2.6207,-2.4507;2.6419,-1.6506,-1.4384;2.4588,2.4643,.7749;2.5902,3.3122,1.2162;1.4817,2.3104,.7427;-3.4079,-.6319,1.3858;-3.0389,-1.3787,.869;-3.6514,.0328,.7037;3.9361,-.5796,-1.0234;3.7994,-.4459,-.0629;-2.0327,.0135,2.164;3.5635,.234,-1.4252;-1.4301,.8928,3.3139; 0.3344055 0.2281783 0.2055058 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= 9.94D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 524 524 524 524 524 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22961532818 -1147.22961533 1 1.143324050291e+03 -5.601999504864e+03 1.866383830966e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098928284 LenY= 15098652134 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 13754 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 15099494400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 135 IRICut= 337 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 3.26D-14 1.00D-09 XBig12= 6.60D+01 1.42D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 3.26D-14 1.00D-09 XBig12= 1.86D+00 1.33D-01. 135 vectors produced by pass 2 Test12= 3.26D-14 1.00D-09 XBig12= 1.97D-02 1.12D-02. 135 vectors produced by pass 3 Test12= 3.26D-14 1.00D-09 XBig12= 5.71D-05 4.50D-04. 135 vectors produced by pass 4 Test12= 3.26D-14 1.00D-09 XBig12= 9.66D-08 1.98D-05. 74 vectors produced by pass 5 Test12= 3.26D-14 1.00D-09 XBig12= 1.08D-10 5.40D-07. 4 vectors produced by pass 6 Test12= 3.26D-14 1.00D-09 XBig12= 7.72D-14 3.56D-08. 3 vectors produced by pass 7 Test12= 3.26D-14 1.00D-09 XBig12= 6.68D-16 2.12D-09. 2 vectors produced by pass 8 Test12= 3.26D-14 1.00D-09 XBig12= 5.41D-16 2.64D-09. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 758 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.928 0.444 169.052 2.790 2.394 166.439 157.869 0.519 156.896 2.643 4.023 154.640 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT17067.500S Thu Jul 18 23:34:50 2024 -19.13057 -19.13033 -19.12876 -19.12784 -19.12780 -19.12778 -19.12090 -19.11964 -19.11730 -19.11688 -19.11479 -19.11233 -19.11111 -19.11018 -19.11015 -1.03028 -1.02599 -1.02222 -1.01931 -1.01837 -1.01310 -1.01136 -1.00760 -1.00517 -1.00202 -1.00004 -0.99443 -0.99035 -0.98834 -0.98775 -0.54819 -0.54485 -0.54046 -0.53929 -0.53589 -0.53468 -0.53295 -0.53059 -0.52841 -0.52786 -0.52368 -0.52328 -0.52133 -0.51910 -0.51575 -0.44228 -0.43713 -0.43195 -0.43007 -0.41536 -0.41240 -0.40633 -0.40255 -0.39551 -0.39181 -0.39013 -0.38022 -0.37735 -0.37574 -0.36321 -0.33206 -0.33043 -0.32951 -0.32753 -0.32607 -0.32534 -0.32298 -0.32122 -0.31921 -0.31787 -0.31734 -0.31482 -0.31439 -0.31165 -0.31106 -0.00210 0.02577 0.03231 0.04166 0.05502 0.06352 0.06968 0.07454 0.08169 0.09307 0.09993 0.10578 0.10887 0.11173 0.11261 0.11619 0.12420 0.13262 0.13737 0.14028 0.14141 0.14518 0.14987 0.15543 0.15985 0.16245 0.16817 0.17778 0.18028 0.18167 0.18850 0.19184 0.19680 0.19833 0.20541 0.20633 0.20927 0.21169 0.21448 0.22265 0.22717 0.23140 0.23480 0.24002 0.24175 0.24414 0.25155 0.25324 0.25562 0.25815 0.26028 0.26282 0.26701 0.27077 0.27426 0.27576 0.27782 0.28014 0.28222 0.28410 0.29124 0.29447 0.29588 0.29666 0.30261 0.30392 0.30510 0.30902 0.31181 0.32015 0.32771 0.33123 0.34477 0.36246 0.37181 0.37801 0.40313 0.42541 0.43663 0.44062 0.45450 0.46305 0.46664 0.47472 0.48256 0.49037 0.49206 0.50137 0.51499 0.51631 0.53020 0.53405 0.53719 0.55140 0.55781 0.56236 0.56940 0.57111 0.58467 0.58773 0.59420 0.59951 0.60237 0.60535 0.61470 0.62469 0.62700 0.64038 0.64857 0.65456 0.65870 0.66523 0.67278 0.67830 0.68108 0.68753 0.69516 0.70753 0.72271 0.74514 0.94660 0.95879 0.96506 0.97367 0.98369 0.98780 0.98822 0.99485 1.00911 1.01380 1.01635 1.01805 1.02144 1.03626 1.03858 1.04544 1.05281 1.05732 1.06003 1.06649 1.06942 1.07359 1.07532 1.07823 1.08200 1.08638 1.09645 1.09898 1.10062 1.11016 1.11160 1.11769 1.12261 1.12497 1.13007 1.13644 1.13978 1.14648 1.15130 1.15687 1.16640 1.17537 1.18175 1.19665 1.22012 1.24113 1.25299 1.26710 1.27442 1.28063 1.28657 1.29761 1.30013 1.30550 1.30983 1.31530 1.31917 1.33024 1.33044 1.34539 1.34792 1.35664 1.35766 1.36815 1.37139 1.37858 1.38695 1.39023 1.40087 1.40857 1.42457 1.42713 1.43219 1.43870 1.44612 1.45067 1.47159 1.47757 1.48123 1.48678 1.50238 1.50551 1.51688 1.52584 1.53460 1.54614 1.55725 1.56167 1.57228 1.57499 1.59221 1.60414 1.60988 1.61425 1.62567 1.62688 1.63358 1.65074 1.66396 1.67468 1.68254 1.68802 1.69612 1.70032 1.70897 1.73325 1.73658 1.74440 1.75737 1.76148 1.78118 1.78515 1.80388 1.80844 1.81166 1.82775 1.83820 1.84704 1.86313 1.88500 2.03028 2.03557 2.03585 2.04296 2.04424 2.05319 2.05629 2.20792 2.23012 2.23834 2.24893 2.26370 2.28319 2.29122 2.30546 2.32045 2.32385 2.33491 2.34177 2.35787 2.36809 2.38206 2.39203 2.40604 2.41258 2.44812 2.45669 2.48016 2.49029 2.52939 2.57116 2.57503 2.59079 2.59332 2.59751 2.60465 2.61223 2.67393 2.68346 2.69014 2.70512 2.71214 2.71871 2.72607 2.73903 2.74362 2.75318 2.76265 2.78352 2.78604 2.80815 2.80931 2.81672 2.83130 2.83643 2.84970 2.86033 2.87530 2.89757 2.92964 3.05725 3.07147 3.07915 3.08330 3.08932 3.09110 3.09370 3.10144 3.10609 3.11119 3.11392 3.11921 3.12086 3.13026 3.13307 3.13888 3.14260 3.14550 3.15055 3.15204 3.15838 3.16291 3.16796 3.17114 3.18036 3.18394 3.19168 3.19634 3.20318 3.21636 3.29999 3.30200 3.30665 3.31353 3.31672 3.31867 3.33022 3.33104 3.33883 3.34823 3.35028 3.35788 3.36680 3.37051 3.39143 3.68262 3.69657 3.70199 3.71272 3.71793 3.72504 3.73028 3.73317 3.73667 3.74583 3.75374 3.76361 3.77280 3.78416 3.80433 3.90884 3.91453 3.92172 3.92517 3.92619 3.92911 3.93959 3.94104 3.94535 3.95407 3.96150 3.96285 3.97058 3.97858 4.01508 5.01408 5.02265 5.02576 5.03219 5.03518 5.04293 5.04488 5.04630 5.05467 5.06232 5.07010 5.07456 5.08293 5.10222 5.22383 5.36352 5.38120 5.40799 5.41208 5.43137 5.43960 5.45034 5.46208 5.46702 5.48506 5.49272 5.49753 5.51341 5.53745 5.57344 5.65421 5.66406 5.66868 5.67086 5.67786 5.68326 5.69179 5.71743 5.72635 5.74126 5.74648 5.75727 5.76095 5.79170 5.80209 49.87988 49.89328 49.90637 49.91502 49.92154 49.92372 49.92810 49.92986 49.93539 49.94376 49.94685 49.95390 49.96192 49.96831 49.98270 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 -0.801174 0.415107 0.404185 -0.880531 0.415163 -0.866869 0.476542 0.454883 0.452657 -0.741660 0.341292 -0.743174 0.313651 -0.789163 0.386615 0.406758 -0.798180 0.406779 0.397952 -0.765110 0.356415 0.406163 -0.772075 0.423978 0.341285 -0.701926 0.363101 0.355737 -0.727064 0.407643 0.336593 -0.782415 0.340066 0.414581 -0.763771 0.350946 0.403374 -0.774985 0.391538 0.381876 -0.745599 0.378869 0.434312 0.359752 0.335884 -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 -0.030978 -0.010485 0.062330 0.014738 -0.025338 0.004210 0.006551 -0.002532 -0.006811 0.016913 0.017172 -0.027769 -0.009451 -0.001571 -0.006977 -0.00000 4.84348388e-01 4.15625696e-01 7.77740831e-01 1.71928148e+02 4.43617422e-01 1.69052307e+02 2.78950817e+00 2.39355200e+00 1.66438712e+02 -7.4237 -0.0012 0.0006 0.0008 3.7998 10.1859 29.7204 35.4403 40.3395 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 29.7044 35.3776 40.2626 45.9154 47.6451 51.6427 55.3050 57.4204 62.2592 64.0408 66.1676 67.7660 72.1557 85.4046 88.3295 95.7311 133.9228 148.5655 158.9488 166.1563 178.1101 183.1259 185.0876 190.2744 193.1162 195.4450 203.6272 209.8122 215.3844 219.5177 222.8270 229.3284 240.2233 245.7388 245.9614 248.5958 254.2769 261.7634 267.8931 268.4660 271.7120 275.6478 278.4773 288.1428 295.2542 301.9490 405.6878 434.5021 447.6284 456.3979 472.3905 488.2581 501.6135 508.9607 516.0003 537.0708 562.9228 565.5371 573.8058 610.2180 615.7836 627.3132 634.0836 642.2822 647.9385 655.4115 662.9813 671.6204 678.9214 684.9296 693.9724 715.3728 729.1310 737.8925 755.6429 766.9392 775.4088 795.1769 804.3183 826.6608 872.0237 886.9590 905.0921 916.2974 1598.7357 1603.2645 1608.2100 1608.7650 1616.8666 1619.8955 1624.1839 1630.2100 1633.7463 1638.2776 1639.7399 1655.9425 1662.9349 1665.6844 1668.1339 3187.0271 3210.8232 3264.9478 3270.8972 3338.7344 3374.8798 3380.4051 3395.2203 3404.1846 3417.8858 3444.4516 3470.0119 3477.7251 3481.3882 3489.5454 3500.8271 3504.4698 3522.5654 3529.0148 3545.6867 3546.6084 3573.3710 3636.8617 3827.9194 3827.9801 3829.7890 3829.9012 3831.1730 3831.2402 3834.1057 6.4918 5.5054 5.9686 6.4766 6.3114 5.7880 6.5805 6.2318 6.5858 6.2120 6.7685 6.3791 6.5246 6.9106 6.7598 7.0574 6.2865 4.9627 4.3290 2.8606 5.7198 5.1158 4.3823 3.7460 4.0924 6.2640 3.1403 4.4471 3.4479 3.9378 2.8426 2.9973 2.8687 1.7819 1.8054 2.1088 2.4054 2.5636 1.7685 1.8822 2.5041 2.1722 1.7638 3.7191 1.9662 5.4496 1.0621 1.0734 1.0600 1.0680 1.0569 1.0597 1.0530 1.0609 1.0424 1.0563 1.0392 1.0583 1.0404 1.0382 1.0384 1.0403 1.0291 1.0475 1.0469 1.0566 1.0493 1.0454 1.0369 1.0622 1.0528 1.0422 1.0557 1.0418 1.0413 1.0657 1.0412 1.0433 1.0413 1.0471 1.0350 1.0371 1.0346 1.0331 1.0724 1.0761 1.0741 1.0727 1.0739 1.0725 1.0720 1.0690 1.0686 1.0702 1.0708 1.0664 1.0673 1.0687 1.0658 1.0676 1.0678 1.0659 1.0666 1.0607 1.0650 1.0661 1.0674 1.0712 1.0640 1.0615 1.0555 1.0572 1.0589 1.0824 1.0566 1.0724 1.0705 1.0709 1.0820 1.0735 1.0570 1.0754 1.0667 1.0668 1.0668 1.0668 1.0667 1.0662 1.0670 0.0034 0.0041 0.0057 0.0080 0.0084 0.0091 0.0119 0.0121 0.0150 0.0150 0.0175 0.0173 0.0200 0.0297 0.0311 0.0381 0.0664 0.0645 0.0644 0.0465 0.1069 0.1011 0.0885 0.0799 0.0899 0.1410 0.0767 0.1153 0.0942 0.1118 0.0832 0.0929 0.0975 0.0634 0.0644 0.0768 0.0916 0.1035 0.0748 0.0799 0.1089 0.0972 0.0806 0.1819 0.1010 0.2927 0.1030 0.1194 0.1251 0.1311 0.1390 0.1488 0.1561 0.1619 0.1635 0.1795 0.1940 0.1994 0.2018 0.2278 0.2320 0.2412 0.2438 0.2546 0.2589 0.2674 0.2717 0.2778 0.2816 0.2936 0.2987 0.3142 0.3307 0.3342 0.3503 0.3693 0.3688 0.3887 0.3969 0.4216 0.4637 0.4807 0.4994 0.5110 1.6150 1.6297 1.6368 1.6358 1.6542 1.6581 1.6662 1.6739 1.6804 1.6923 1.6963 1.7229 1.7389 1.7469 1.7474 6.3887 6.4860 6.6945 6.7233 6.9664 7.1471 7.1779 7.2499 7.3141 7.3230 7.4202 7.4883 7.5333 7.5612 7.7657 7.6298 7.7596 7.8265 7.8579 8.0143 7.9554 7.9519 8.3806 9.2094 9.2105 9.2187 9.2194 9.2249 9.2210 9.2412 1.5135 0.8420 1.7249 1.6606 3.6727 8.2110 1.9654 8.3047 0.8130 1.9068 0.2570 0.4231 1.0557 2.2218 7.4589 0.4592 8.1134 4.7119 39.3100 6.0963 64.1907 16.4084 7.0228 7.9571 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Gaussian 16 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(H30O15)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6843,2.195,-.5691;.7901,1.5787,3.0258;1.5646,1.8857,-2.0276;1.2897,-1.2187,-.2908;.8261,-1.7667,.3774;.9742,1.5137,-.4078;.0226,1.7595,-.4463;.9558,-1.5298,-1.159;1.0042,.5315,-.3332;.0747,1.0931,3.4975;-.064,1.5701,4.3254;1.8502,2.0195,-2.9613;1.6867,2.9529,-3.1436;-2.2098,.9552,1.8687;-1.4051,1.0398,2.4198;-2.0187,1.4388,1.0395;-2.3889,-1.676,1.0723;-2.3317,-.7359,1.3612;-1.5379,-2.0748,1.3468;-.0736,.3951,-4.1706;.0644,-.47,-3.7354;.6098,.9826,-3.7829;-2.4491,-1.7905,-1.6132;-2.4468,-1.7614,-.6197;-3.134,-2.4222,-1.8646;3.3149,-.4154,1.578;2.7644,-.6971,.8249;3.0514,.5129,1.7296;.0717,-1.97,-2.6699;-.8496,-2.0073,-2.3216;.2549,-2.8444,-3.0353;.0957,-2.7076,1.7438;.2946,-3.6509,1.787;.5926,-2.2812,2.4867;2.0972,2.1152,1.9644;2.4725,3.0027,2.0124;1.6831,2.031,1.0694;-2.4346,.7627,-2.7272;-2.5251,-.1355,-2.345;-1.6203,.7077,-3.275;1.5292,-1.315,3.5746;.9857,-.5047,3.6583;-1.999,1.7124,-1.3776;2.2337,-1.0564,2.9428;-1.8826,3.1283,-.714; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF550/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/ CONF550 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 1445.0942405675 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) -0.0475184154 PCM SMD-Coulomb. 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3.979406 3.973725 2.925029 3.668948 7.399951 8.315986 3.160023 3.833864 6.213646 6.505857 5.548224 5.530574 5.638046 5.565248 0.978185 0.000000 4.130545 6.837189 2.192864 4.183703 4.991370 3.436027 3.475786 3.649235 3.501356 7.300955 8.157466 1.813513 2.334679 6.315972 6.522057 5.511139 6.295492 6.169876 6.346215 0.981052 1.552322 0.000000 4.190411 6.585157 5.458537 4.006808 3.832756 4.908090 4.480344 3.444913 4.353772 6.387839 7.228408 5.900573 6.476645 4.440693 5.036470 4.201260 2.688599 3.158025 3.110121 4.118221 3.544728 4.664131 0.000000 4.029493 5.909541 5.601252 3.789988 3.421385 4.740633 4.303994 3.452795 4.153133 5.608668 6.421088 6.183969 6.758719 3.691573 4.262643 3.630029 1.695084 2.233530 2.188919 4.784457 4.204931 5.184367 0.993970 0.000000 5.009830 7.437849 6.376579 4.847131 4.597702 5.872837 5.427896 4.245072 5.309809 7.169770 7.979974 6.765544 7.332554 5.118419 5.773288 4.958314 3.120453 3.727347 3.602989 4.756062 4.188141 5.411815 0.965038 1.568073 0.000000 6.034529 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7.450935 7.597670 6.421790 5.626870 7.151976 3.124186 3.350966 3.003776 6.559540 6.433116 7.128231 3.051247 3.725287 2.164081 3.311836 4.149886 3.690305 7.353804 6.964320 7.505411 0.979332 0.000000 0.992806 5.214140 3.626460 4.537473 4.813060 3.133672 2.226324 4.392099 3.391841 5.333980 6.024061 4.173507 4.271043 3.340131 3.902068 2.432658 4.199498 3.688687 4.688132 3.639112 3.818379 3.622665 3.539608 3.583622 4.315136 6.442087 5.774676 6.049826 4.417906 4.006104 5.347156 5.802457 6.636313 6.131804 5.301908 5.757735 4.432521 1.706771 2.151223 2.180145 6.792547 6.259729 0.000000 6.185141 3.005801 5.814552 3.372451 3.011132 4.406656 4.929979 4.322231 3.842633 3.096652 3.753595 6.668385 7.308863 4.994514 4.231790 5.285021 5.025077 4.842188 4.220097 7.617848 7.046180 7.213230 6.574542 5.924094 7.334081 1.855462 2.212827 2.145595 6.083674 6.174558 6.546010 2.955504 3.439032 2.097903 3.321905 4.171284 3.653134 7.566458 7.173288 7.525077 0.980956 1.540699 6.651972 0.000000 0.965087 4.850872 3.892593 5.398099 5.699917 3.295784 2.361213 5.472865 3.901548 5.070563 5.579534 4.495924 4.321319 3.391143 3.796204 2.438811 5.150608 4.409135 5.606992 4.763509 5.086051 4.498260 5.032330 4.923017 5.804971 6.695129 6.212613 6.095596 5.799771 5.479623 6.754989 6.634237 7.546700 6.755336 4.902992 5.139676 4.135073 3.154956 3.704841 3.533699 7.055228 6.367303 1.568000 6.915820 0.000000 H30O15 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1873,.3808,2.5327;3.0483,.9413,1.4504;-1.4697,2.8121,-.0725;.2102,.1661,-1.7774;.7096,-.6765,-1.7307;-.1232,1.7864,.4232;-.4861,1.2804,1.1845;-.7053,-.0876,-2.0215;-.0005,1.1374,-.3081;3.2764,.0041,1.6495;3.9898,.0404,2.2991;-2.2605,3.3106,-.3845;-2.527,3.8558,.3658;.9891,-1.3569,2.5481;1.7719,-.8485,2.2526;.2502,-.7158,2.5813;.2931,-3.0609,.4983;.5436,-2.4578,1.2359;.8516,-2.7804,-.2554;-3.9683,1.1245,-.7104;-3.4749,.5509,-1.3304;-3.4016,1.9172,-.5974;-2.2524,-2.5878,-.2263;-1.3167,-2.7859,.0442;-2.6893,-3.4412,-.3369;2.6086,1.7324,-1.9596;1.7284,1.3186,-2.019;2.6237,2.1293,-1.0673;-2.4035,-.6777,-2.1837;-2.3796,-1.436,-1.5545;-2.6492,-1.0487,-3.0402;1.7954,-2.125,-1.6361;1.943,-2.6207,-2.4507;2.6419,-1.6506,-1.4384;2.4588,2.4643,.7749;2.5902,3.3122,1.2162;1.4817,2.3104,.7427;-3.4079,-.6319,1.3858;-3.0389,-1.3787,.869;-3.6514,.0328,.7037;3.9361,-.5796,-1.0234;3.7994,-.4459,-.0629;-2.0327,.0135,2.164;3.5635,.234,-1.4252;-1.4301,.8928,3.3139; 0.3344055 0.2281783 0.2055058 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= 9.94D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 524 524 524 524 524 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22961532817 -1147.22961533 1 1.143324049187e+03 -5.601999503429e+03 1.866383830636e+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. PT227.100S Thu Jul 18 23:35:06 2024 -19.13057 -19.13033 -19.12876 -19.12784 -19.12780 -19.12778 -19.12090 -19.11964 -19.11730 -19.11688 -19.11479 -19.11232 -19.11111 -19.11018 -19.11015 -1.03028 -1.02599 -1.02222 -1.01931 -1.01837 -1.01310 -1.01136 -1.00760 -1.00517 -1.00202 -1.00004 -0.99443 -0.99035 -0.98834 -0.98775 -0.54819 -0.54485 -0.54046 -0.53929 -0.53588 -0.53468 -0.53295 -0.53059 -0.52841 -0.52786 -0.52368 -0.52328 -0.52133 -0.51910 -0.51575 -0.44228 -0.43713 -0.43195 -0.43007 -0.41536 -0.41240 -0.40633 -0.40255 -0.39551 -0.39181 -0.39013 -0.38022 -0.37735 -0.37574 -0.36321 -0.33206 -0.33043 -0.32951 -0.32753 -0.32607 -0.32534 -0.32298 -0.32122 -0.31921 -0.31787 -0.31734 -0.31482 -0.31439 -0.31165 -0.31106 -0.00210 0.02577 0.03231 0.04166 0.05502 0.06352 0.06968 0.07454 0.08169 0.09307 0.09993 0.10578 0.10887 0.11173 0.11261 0.11619 0.12420 0.13262 0.13737 0.14028 0.14141 0.14518 0.14987 0.15543 0.15985 0.16245 0.16817 0.17778 0.18028 0.18167 0.18850 0.19184 0.19680 0.19833 0.20541 0.20633 0.20927 0.21169 0.21448 0.22265 0.22717 0.23140 0.23480 0.24002 0.24175 0.24414 0.25155 0.25324 0.25562 0.25815 0.26028 0.26282 0.26701 0.27077 0.27426 0.27576 0.27782 0.28014 0.28222 0.28410 0.29124 0.29447 0.29588 0.29666 0.30261 0.30392 0.30510 0.30902 0.31181 0.32015 0.32771 0.33123 0.34477 0.36246 0.37181 0.37801 0.40313 0.42541 0.43663 0.44062 0.45450 0.46305 0.46664 0.47472 0.48256 0.49037 0.49206 0.50137 0.51499 0.51631 0.53020 0.53405 0.53719 0.55140 0.55781 0.56236 0.56940 0.57111 0.58467 0.58773 0.59420 0.59951 0.60237 0.60535 0.61470 0.62469 0.62700 0.64038 0.64857 0.65456 0.65870 0.66523 0.67278 0.67830 0.68108 0.68753 0.69516 0.70753 0.72271 0.74514 0.94660 0.95879 0.96506 0.97367 0.98369 0.98780 0.98822 0.99485 1.00911 1.01380 1.01635 1.01805 1.02144 1.03626 1.03858 1.04544 1.05281 1.05732 1.06003 1.06649 1.06942 1.07359 1.07532 1.07823 1.08200 1.08638 1.09645 1.09898 1.10062 1.11016 1.11160 1.11769 1.12261 1.12497 1.13007 1.13644 1.13978 1.14648 1.15130 1.15687 1.16640 1.17537 1.18175 1.19665 1.22012 1.24113 1.25299 1.26710 1.27442 1.28063 1.28657 1.29761 1.30013 1.30550 1.30983 1.31530 1.31917 1.33024 1.33044 1.34539 1.34792 1.35664 1.35766 1.36815 1.37139 1.37858 1.38695 1.39023 1.40087 1.40857 1.42457 1.42713 1.43219 1.43870 1.44612 1.45067 1.47159 1.47757 1.48123 1.48678 1.50238 1.50551 1.51688 1.52584 1.53460 1.54614 1.55725 1.56167 1.57228 1.57499 1.59221 1.60414 1.60988 1.61425 1.62567 1.62688 1.63358 1.65074 1.66396 1.67468 1.68254 1.68802 1.69612 1.70032 1.70897 1.73325 1.73658 1.74440 1.75737 1.76148 1.78118 1.78515 1.80388 1.80844 1.81166 1.82775 1.83820 1.84704 1.86313 1.88500 2.03028 2.03557 2.03585 2.04296 2.04424 2.05319 2.05629 2.20792 2.23012 2.23834 2.24893 2.26370 2.28319 2.29122 2.30546 2.32045 2.32385 2.33491 2.34177 2.35787 2.36809 2.38206 2.39203 2.40604 2.41258 2.44812 2.45669 2.48016 2.49029 2.52939 2.57116 2.57503 2.59079 2.59332 2.59751 2.60465 2.61223 2.67393 2.68346 2.69014 2.70512 2.71214 2.71871 2.72607 2.73903 2.74362 2.75318 2.76265 2.78352 2.78604 2.80815 2.80931 2.81672 2.83130 2.83643 2.84970 2.86033 2.87530 2.89757 2.92964 3.05725 3.07147 3.07915 3.08330 3.08932 3.09110 3.09370 3.10144 3.10609 3.11119 3.11392 3.11921 3.12086 3.13026 3.13307 3.13888 3.14260 3.14550 3.15055 3.15204 3.15838 3.16291 3.16796 3.17114 3.18036 3.18394 3.19168 3.19634 3.20318 3.21636 3.29999 3.30200 3.30665 3.31353 3.31672 3.31867 3.33022 3.33104 3.33883 3.34823 3.35028 3.35788 3.36680 3.37051 3.39143 3.68262 3.69657 3.70199 3.71272 3.71793 3.72504 3.73028 3.73317 3.73667 3.74583 3.75375 3.76361 3.77281 3.78416 3.80433 3.90884 3.91453 3.92172 3.92516 3.92619 3.92911 3.93959 3.94104 3.94535 3.95407 3.96150 3.96285 3.97058 3.97858 4.01508 5.01408 5.02265 5.02576 5.03219 5.03518 5.04293 5.04488 5.04630 5.05467 5.06232 5.07010 5.07456 5.08293 5.10222 5.22383 5.36352 5.38120 5.40799 5.41208 5.43137 5.43960 5.45034 5.46208 5.46702 5.48506 5.49272 5.49753 5.51341 5.53745 5.57344 5.65421 5.66406 5.66868 5.67086 5.67786 5.68326 5.69179 5.71743 5.72634 5.74126 5.74648 5.75727 5.76095 5.79170 5.80209 49.87988 49.89328 49.90637 49.91502 49.92154 49.92372 49.92810 49.92986 49.93539 49.94376 49.94685 49.95389 49.96192 49.96831 49.98270 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 -0.801175 0.415107 0.404185 -0.880531 0.415163 -0.866871 0.476543 0.454883 0.452658 -0.741662 0.341292 -0.743174 0.313651 -0.789162 0.386615 0.406757 -0.798180 0.406779 0.397952 -0.765110 0.356415 0.406163 -0.772073 0.423977 0.341284 -0.701926 0.363102 0.355737 -0.727064 0.407643 0.336592 -0.782416 0.340066 0.414581 -0.763770 0.350946 0.403374 -0.774983 0.391537 0.381875 -0.745598 0.378869 0.434313 0.359752 0.335884 -0.00000 1.2311 1.0564 1.9768 2.5572 -128.6067 -95.5306 -93.5402 17.7584 19.7479 44.4487 -22.7142 10.3619 12.3523 17.7584 19.7479 44.4487 95.4008 32.0957 -11.7880 -26.6141 -26.8907 68.2700 -19.1252 -6.2657 14.0056 -4.7165 -4597.5829 -1916.8915 -1369.7365 248.6125 441.2269 197.6296 369.1947 118.3742 305.9542 -819.2952 -801.8705 -579.3513 251.4773 -11.5725 -19.1572 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CABRERA LAMSABHI 18-Jul-2024 0 Wavefunction 15-agua/ CONF550 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2296153 RMSD=7.921e-09 Dipole=-0.0235225,0.8350505,0.5606762 Quadrupole=-23.3235745,39.5483805,-16.224806,10.1543883,3.0936296,19.9513051 PG=C01 [X(H30O15)] 0 -1.6842778823 2.1950072152 -0.5690899806 0 0.7900597261 1.5786804554 3.0258323512 0 1.5645504524 1.8857372127 -2.0275602846 0 1.2897340432 -1.2187085105 -0.2907506436 0 0.8261033158 -1.7666534663 0.3774373148 0 0.9741990721 1.5136610322 -0.4078165295 0 0.0226478431 1.7594835646 -0.4463488027 0 0.9557973738 -1.5297721843 -1.1589545218 0 1.0042121606 0.5315135663 -0.3332328561 0 0.0747093719 1.0930605784 3.4975499652 0 -0.0639602739 1.5701126639 4.3254037129 0 1.8501564008 2.0194875257 -2.9613072505 0 1.6866974405 2.9529207985 -3.1436461577 0 -2.2098214253 0.9551815136 1.8686756137 0 -1.4050638674 1.0397560917 2.4198414911 0 -2.0186781244 1.4387875126 1.0394944448 0 -2.3889270109 -1.6760231095 1.0722602311 0 -2.3316757021 -0.7359251094 1.3611933848 0 -1.5379077929 -2.0748163913 1.3468118804 0 -0.0736221597 0.3950767648 -4.1706070948 0 0.0644335241 -0.4700266464 -3.7354254007 0 0.6097629894 0.9825782103 -3.7829344869 0 -2.4490624599 -1.7905198628 -1.6132261518 0 -2.4467531169 -1.7613656752 -0.6196863071 0 -3.1339786987 -2.4221679946 -1.8646415147 0 3.3148734381 -0.4153584395 1.578004568 0 2.7644276331 -0.6970585016 0.8248752755 0 3.0514375705 0.5128823864 1.7295548072 0 0.0716919263 -1.9699954937 -2.6698602973 0 -0.8496151442 -2.0073355138 -2.3216024679 0 0.2548674392 -2.8443574907 -3.0352882697 0 0.0957003919 -2.7076458171 1.7438324717 0 0.2946417431 -3.6508754935 1.7869643969 0 0.5926466692 -2.2812457207 2.4866691939 0 2.0972148724 2.1151555744 1.9643928001 0 2.4725440843 3.0027102988 2.0123660652 0 1.6830888465 2.0310300002 1.0694130675 0 -2.4346388333 0.762674099 -2.7271646319 0 -2.5251437316 -0.1355442072 -2.3450392958 0 -1.6202621858 0.7076844236 -3.2750244503 0 1.5292194859 -1.3150393108 3.5746110656 0 0.9856862647 -0.504689256 3.6582558627 0 -1.9989852707 1.7124439775 -1.3776421634 0 2.2336787217 -1.0564499286 2.9428334501 0 -1.8826068782 3.1283108929 -0.7140152578 Gaussian 16 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(H30O15)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6843,2.195,-.5691;.7901,1.5787,3.0258;1.5646,1.8857,-2.0276;1.2897,-1.2187,-.2908;.8261,-1.7667,.3774;.9742,1.5137,-.4078;.0226,1.7595,-.4463;.9558,-1.5298,-1.159;1.0042,.5315,-.3332;.0747,1.0931,3.4975;-.064,1.5701,4.3254;1.8502,2.0195,-2.9613;1.6867,2.9529,-3.1436;-2.2098,.9552,1.8687;-1.4051,1.0398,2.4198;-2.0187,1.4388,1.0395;-2.3889,-1.676,1.0723;-2.3317,-.7359,1.3612;-1.5379,-2.0748,1.3468;-.0736,.3951,-4.1706;.0644,-.47,-3.7354;.6098,.9826,-3.7829;-2.4491,-1.7905,-1.6132;-2.4468,-1.7614,-.6197;-3.134,-2.4222,-1.8646;3.3149,-.4154,1.578;2.7644,-.6971,.8249;3.0514,.5129,1.7296;.0717,-1.97,-2.6699;-.8496,-2.0073,-2.3216;.2549,-2.8444,-3.0353;.0957,-2.7076,1.7438;.2946,-3.6509,1.787;.5926,-2.2812,2.4867;2.0972,2.1152,1.9644;2.4725,3.0027,2.0124;1.6831,2.031,1.0694;-2.4346,.7627,-2.7272;-2.5251,-.1355,-2.345;-1.6203,.7077,-3.275;1.5292,-1.315,3.5746;.9857,-.5047,3.6583;-1.999,1.7124,-1.3776;2.2337,-1.0564,2.9428;-1.8826,3.1283,-.714; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF550/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/ CONF550 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 1445.0942405675 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) -0.0475184154 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.407456 0.000000 3.574587 5.121611 0.000000 4.536042 4.367469 3.567859 0.000000 4.784630 4.266914 4.435006 0.980649 0.000000 2.749135 3.439198 1.763668 2.753018 3.376243 0.000000 1.765883 3.560569 2.212156 3.240269 3.709152 0.983546 0.000000 4.603468 5.215591 3.576417 0.980843 1.559947 3.134810 3.492532 0.000000 3.170303 3.525016 2.240233 1.773867 2.412125 0.985432 1.576126 2.221049 0.000000 4.565729 0.984921 5.777093 4.601281 4.298565 4.029625 4.000146 5.416512 3.981734 0.000000 5.193457 1.555091 6.565959 5.560476 5.245251 4.846064 4.776294 6.381800 4.891071 0.965479 0.000000 4.271503 6.096225 0.985568 4.234603 5.150802 2.746539 3.119680 4.079902 3.136314 6.762198 7.547313 0.000000 4.308857 6.383961 1.549015 5.069426 5.950885 3.172363 3.386557 4.956587 3.771926 7.082589 7.795105 0.965020 0.000000 2.784971 3.275217 5.503860 4.651431 4.341545 3.953771 3.315141 5.036138 3.918917 2.809150 3.319394 6.398820 6.655614 0.000000 3.216563 2.340135 5.414211 4.439584 4.126192 3.725739 3.281983 4.998392 3.693554 1.831400 2.389771 6.364990 6.646170 0.979067 0.000000 1.808656 3.442981 4.737733 4.447182 4.336583 3.325301 2.545111 4.742682 3.441714 3.247127 3.825620 5.595669 5.789739 0.978750 1.562404 0.000000 4.263266 4.951313 6.158328 3.949618 3.290503 4.865730 4.463695 4.023293 4.285093 4.429375 5.150321 6.920715 7.470723 2.754922 3.187384 3.136910 0.000000 3.568681 4.227724 5.791143 4.009564 3.464354 4.372510 3.877772 4.217679 3.950396 3.701337 4.387127 6.615439 7.074495 1.769810 2.265478 2.220548 0.985162 0.000000 4.682253 4.646136 6.057856 3.377882 2.573558 4.718747 4.511387 3.576941 4.009723 4.154715 4.932549 6.841213 7.472646 3.147173 3.296908 3.559634 0.979106 1.556568 0.000000 4.336460 7.344086 3.081936 4.417729 5.115397 4.062973 3.967490 3.719516 3.988205 7.701287 8.576888 2.793213 3.270465 6.430397 6.754433 5.658421 6.094075 6.081019 6.219841 0.000000 4.492892 7.101996 3.273649 3.731979 4.379158 3.979406 3.973725 2.925029 3.668948 7.399951 8.315986 3.160023 3.833864 6.213646 6.505857 5.548224 5.530574 5.638046 5.565248 0.978185 0.000000 4.130545 6.837189 2.192864 4.183703 4.991370 3.436027 3.475786 3.649235 3.501356 7.300955 8.157466 1.813513 2.334679 6.315972 6.522057 5.511139 6.295492 6.169876 6.346215 0.981052 1.552322 0.000000 4.190411 6.585157 5.458537 4.006808 3.832756 4.908090 4.480344 3.444913 4.353772 6.387839 7.228408 5.900573 6.476645 4.440693 5.036470 4.201260 2.688599 3.158025 3.110121 4.118221 3.544728 4.664131 0.000000 4.029493 5.909541 5.601252 3.789988 3.421385 4.740633 4.303994 3.452795 4.153133 5.608668 6.421088 6.183969 6.758719 3.691573 4.262643 3.630029 1.695084 2.233530 2.188919 4.784457 4.204931 5.184367 0.993970 0.000000 5.009830 7.437849 6.376579 4.847131 4.597702 5.872837 5.427896 4.245072 5.309809 7.169770 7.979974 6.765544 7.332554 5.118419 5.773288 4.958314 3.120453 3.727347 3.602989 4.756062 4.188141 5.411815 0.965038 1.568073 0.000000 6.034529 3.528042 4.621555 2.870332 3.075929 3.625377 4.434715 3.781283 3.144607 4.056926 4.786106 5.355299 6.024139 5.699572 5.010375 5.672268 5.863309 5.659796 5.133881 6.721997 6.229036 6.165348 6.730377 6.311729 7.580685 0.000000 5.486179 3.731130 4.030748 1.921318 2.258614 3.100279 3.894607 2.810718 2.439049 4.193125 5.039201 4.748757 5.498456 5.344396 4.790105 5.242709 5.251346 5.124394 4.547606 5.848259 5.304513 5.356834 5.858368 5.511435 6.708256 0.974448 0.000000 5.526329 2.816042 4.267491 3.191182 3.460725 3.144016 3.932193 4.111889 2.906299 3.510459 4.190689 5.071205 5.618220 5.281650 4.540319 5.199957 5.900925 5.538332 5.282496 6.677708 6.305102 6.047307 6.836326 6.396971 7.732538 0.976728 1.537783 0.000000 4.984367 6.749079 4.184238 2.776368 3.145871 4.250556 4.342283 1.805069 3.547812 6.886165 7.841204 4.377654 5.202674 5.861764 6.094627 5.454242 4.488266 4.852680 4.328447 2.804804 1.839942 3.200960 2.739140 3.254121 3.336040 5.565921 4.591772 5.865017 0.000000 4.629001 6.644028 4.590280 3.053376 3.186028 4.402987 4.297249 2.199848 3.719683 6.658030 7.589340 4.890122 5.631410 5.308964 5.663443 4.953730 3.741330 4.168450 3.733037 3.129308 2.279846 3.633849 1.762679 2.346885 2.366266 5.923199 4.967741 6.162920 0.985639 0.000000 5.936128 7.522425 5.010447 3.353531 3.624148 5.139394 5.286954 2.395843 4.388522 7.629790 8.588887 5.119317 5.972463 6.675331 6.899286 6.333893 5.022610 5.519488 4.796774 3.448302 2.482721 3.915401 3.231729 3.782427 3.610116 6.045341 5.080320 6.464951 0.965194 1.558793 0.000000 5.705606 4.527499 6.122099 2.789656 1.812730 4.818795 4.975688 3.248588 3.953700 4.185849 4.998922 6.896539 7.645962 4.329818 4.092958 4.707398 2.772838 3.150595 1.796322 6.681029 5.918630 6.665371 4.311239 3.598018 4.851125 3.955396 3.465407 4.371314 4.474974 4.232235 4.783724 0.000000 6.606168 5.397081 6.842320 3.350007 2.412366 5.652548 5.859493 3.689803 4.742479 5.047713 5.816441 7.557693 8.358162 5.243546 5.029071 5.640464 3.407695 3.946614 2.456814 7.210964 6.377114 7.252032 4.748698 4.108219 5.157459 4.431031 3.968689 4.994006 4.768475 4.570653 4.889394 0.964946 0.000000 5.878681 3.902397 6.219856 3.054337 2.183613 4.788000 5.025434 3.739942 4.004104 3.560349 4.317990 7.053941 7.764915 4.325529 3.876128 4.769903 3.355090 3.493762 2.425108 7.205966 6.501845 7.068293 5.128542 4.376948 5.730750 3.423116 3.160355 3.798161 5.192116 5.027387 5.560864 0.990242 1.566614 0.000000 4.552428 1.767233 4.033863 4.105161 4.382076 2.692645 3.200313 4.933927 2.996942 2.736015 3.246863 4.932820 5.192537 4.461531 3.691866 4.272410 5.940909 5.301658 5.581343 6.731228 6.580524 6.043758 6.980136 6.507882 7.912913 2.834694 3.106802 1.879619 6.501346 6.636904 7.279274 5.226291 6.043829 4.675986 0.000000 4.959382 2.426052 4.288716 4.952147 5.303828 3.212412 3.686853 5.735956 3.710074 3.406192 3.719722 5.107986 5.215793 5.112491 4.365211 4.854216 6.812360 6.122250 6.504457 7.177177 7.134144 6.413766 7.768023 7.336457 8.711693 3.547024 3.896616 2.571836 7.239830 7.410842 8.036486 6.191095 7.004589 5.628425 0.964846 0.000000 3.748432 2.197657 3.102645 3.544795 3.954195 1.718256 2.264583 4.263084 2.162600 3.059824 3.723721 4.034198 4.312744 4.117162 3.513256 3.748963 5.506684 4.884620 5.225873 5.763696 5.653477 5.079031 6.235020 5.855845 7.186361 2.984326 2.944751 2.147775 5.708500 5.849955 6.531293 5.042786 5.892938 4.668340 0.989730 1.567343 0.000000 2.696647 6.645414 4.212390 4.871647 5.164154 4.190887 3.497715 4.382882 4.196432 6.719602 7.484036 4.471451 4.685728 4.605361 5.256279 3.849399 4.514971 4.355579 5.045073 2.791604 2.963360 3.229766 2.785654 3.288220 3.372868 7.278677 6.463598 7.072608 3.708431 3.217100 4.509885 6.199641 6.877918 6.753811 6.661653 7.180624 5.742683 0.000000 3.048364 6.540291 4.572961 4.466166 4.615545 4.326443 3.699648 3.932889 4.116878 6.511878 7.311737 4.916015 5.283559 4.364001 5.033885 3.766974 3.750942 3.759528 4.285461 3.102292 2.958203 3.625656 1.811155 2.371979 2.414562 7.040907 6.192190 6.936933 3.195978 2.512279 3.942407 5.495762 6.114098 6.137594 6.708432 7.335701 5.836245 0.980310 0.000000 3.088415 6.802138 3.617597 4.591836 5.044554 3.949900 3.436108 4.014978 3.946269 6.992082 7.805919 3.723312 3.999291 5.183289 5.708597 4.394123 5.017150 4.907610 5.395411 1.814356 2.106460 2.303595 3.112797 3.718886 3.751865 7.012038 6.165062 6.848981 3.224733 2.978967 4.023753 6.308560 6.948930 6.857681 6.576633 7.069279 5.615827 0.983048 1.547487 0.000000 6.310091 3.036631 6.452173 3.873971 3.304580 4.916231 5.281152 4.773004 4.353922 2.814335 3.380239 7.344406 7.960858 4.695162 3.935552 5.157321 4.663040 4.487884 3.866215 8.092095 7.503085 7.762598 6.554881 5.796524 7.249594 2.825672 3.077123 3.010428 6.445679 6.395581 6.903156 2.710365 3.189983 1.730416 3.831665 4.687583 4.182807 7.729259 7.271267 7.805649 0.000000 5.682211 2.186014 6.194976 4.024540 3.518777 4.539473 4.785572 4.925160 4.123838 1.846215 2.419018 7.137044 7.662399 3.942726 3.103976 4.434097 4.409922 4.041640 3.765183 7.951277 7.450935 7.597670 6.421790 5.626870 7.151976 3.124186 3.350966 3.003776 6.559540 6.433116 7.128231 3.051247 3.725287 2.164081 3.311836 4.149886 3.690305 7.353804 6.964320 7.505411 0.979332 0.000000 0.992806 5.214140 3.626460 4.537473 4.813060 3.133672 2.226324 4.392099 3.391841 5.333980 6.024061 4.173507 4.271043 3.340131 3.902068 2.432658 4.199498 3.688687 4.688132 3.639112 3.818379 3.622665 3.539608 3.583622 4.315136 6.442087 5.774676 6.049826 4.417906 4.006104 5.347156 5.802457 6.636313 6.131804 5.301908 5.757735 4.432521 1.706771 2.151223 2.180145 6.792547 6.259729 0.000000 6.185141 3.005801 5.814552 3.372451 3.011132 4.406656 4.929979 4.322231 3.842633 3.096652 3.753595 6.668385 7.308863 4.994514 4.231790 5.285021 5.025077 4.842188 4.220097 7.617848 7.046180 7.213230 6.574542 5.924094 7.334081 1.855462 2.212827 2.145595 6.083674 6.174558 6.546010 2.955504 3.439032 2.097903 3.321905 4.171284 3.653134 7.566458 7.173288 7.525077 0.980956 1.540699 6.651972 0.000000 0.965087 4.850872 3.892593 5.398099 5.699917 3.295784 2.361213 5.472865 3.901548 5.070563 5.579534 4.495924 4.321319 3.391143 3.796204 2.438811 5.150608 4.409135 5.606992 4.763509 5.086051 4.498260 5.032330 4.923017 5.804971 6.695129 6.212613 6.095596 5.799771 5.479623 6.754989 6.634237 7.546700 6.755336 4.902992 5.139676 4.135073 3.154956 3.704841 3.533699 7.055228 6.367303 1.568000 6.915820 0.000000 H30O15 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1873,.3808,2.5327;3.0483,.9413,1.4504;-1.4697,2.8121,-.0725;.2102,.1661,-1.7774;.7096,-.6765,-1.7307;-.1232,1.7864,.4232;-.4861,1.2804,1.1845;-.7053,-.0876,-2.0215;-.0005,1.1374,-.3081;3.2764,.0041,1.6495;3.9898,.0404,2.2991;-2.2605,3.3106,-.3845;-2.527,3.8558,.3658;.9891,-1.3569,2.5481;1.7719,-.8485,2.2526;.2502,-.7158,2.5813;.2931,-3.0609,.4983;.5436,-2.4578,1.2359;.8516,-2.7804,-.2554;-3.9683,1.1245,-.7104;-3.4749,.5509,-1.3304;-3.4016,1.9172,-.5974;-2.2524,-2.5878,-.2263;-1.3167,-2.7859,.0442;-2.6893,-3.4412,-.3369;2.6086,1.7324,-1.9596;1.7284,1.3186,-2.019;2.6237,2.1293,-1.0673;-2.4035,-.6777,-2.1837;-2.3796,-1.436,-1.5545;-2.6492,-1.0487,-3.0402;1.7954,-2.125,-1.6361;1.943,-2.6207,-2.4507;2.6419,-1.6506,-1.4384;2.4588,2.4643,.7749;2.5902,3.3122,1.2162;1.4817,2.3104,.7427;-3.4079,-.6319,1.3858;-3.0389,-1.3787,.869;-3.6514,.0328,.7037;3.9361,-.5796,-1.0234;3.7994,-.4459,-.0629;-2.0327,.0135,2.164;3.5635,.234,-1.4252;-1.4301,.8928,3.3139; 0.3344055 0.2281783 0.2055058 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= 9.94D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 524 524 524 524 524 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22961532817 -1147.22961533 1 1.143324049187e+03 -5.601999503429e+03 1.866383830636e+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. PT15176.300S Thu Jul 18 23:52:05 2024 -19.13057 -19.13033 -19.12876 -19.12784 -19.12780 -19.12778 -19.12090 -19.11964 -19.11730 -19.11688 -19.11479 -19.11232 -19.11111 -19.11018 -19.11015 -1.03028 -1.02599 -1.02222 -1.01931 -1.01837 -1.01310 -1.01136 -1.00760 -1.00517 -1.00202 -1.00004 -0.99443 -0.99035 -0.98834 -0.98775 -0.54819 -0.54485 -0.54046 -0.53929 -0.53588 -0.53468 -0.53295 -0.53059 -0.52841 -0.52786 -0.52368 -0.52328 -0.52133 -0.51910 -0.51575 -0.44228 -0.43713 -0.43195 -0.43007 -0.41536 -0.41240 -0.40633 -0.40255 -0.39551 -0.39181 -0.39013 -0.38022 -0.37735 -0.37574 -0.36321 -0.33206 -0.33043 -0.32951 -0.32753 -0.32607 -0.32534 -0.32298 -0.32122 -0.31921 -0.31787 -0.31734 -0.31482 -0.31439 -0.31165 -0.31106 -0.00210 0.02577 0.03231 0.04166 0.05502 0.06352 0.06968 0.07454 0.08169 0.09307 0.09993 0.10578 0.10887 0.11173 0.11261 0.11619 0.12420 0.13262 0.13737 0.14028 0.14141 0.14518 0.14987 0.15543 0.15985 0.16245 0.16817 0.17778 0.18028 0.18167 0.18850 0.19184 0.19680 0.19833 0.20541 0.20633 0.20927 0.21169 0.21448 0.22265 0.22717 0.23140 0.23480 0.24002 0.24175 0.24414 0.25155 0.25324 0.25562 0.25815 0.26028 0.26282 0.26701 0.27077 0.27426 0.27576 0.27782 0.28014 0.28222 0.28410 0.29124 0.29447 0.29588 0.29666 0.30261 0.30392 0.30510 0.30902 0.31181 0.32015 0.32771 0.33123 0.34477 0.36246 0.37181 0.37801 0.40313 0.42541 0.43663 0.44062 0.45450 0.46305 0.46664 0.47472 0.48256 0.49037 0.49206 0.50137 0.51499 0.51631 0.53020 0.53405 0.53719 0.55140 0.55781 0.56236 0.56940 0.57111 0.58467 0.58773 0.59420 0.59951 0.60237 0.60535 0.61470 0.62469 0.62700 0.64038 0.64857 0.65456 0.65870 0.66523 0.67278 0.67830 0.68108 0.68753 0.69516 0.70753 0.72271 0.74514 0.94660 0.95879 0.96506 0.97367 0.98369 0.98780 0.98822 0.99485 1.00911 1.01380 1.01635 1.01805 1.02144 1.03626 1.03858 1.04544 1.05281 1.05732 1.06003 1.06649 1.06942 1.07359 1.07532 1.07823 1.08200 1.08638 1.09645 1.09898 1.10062 1.11016 1.11160 1.11769 1.12261 1.12497 1.13007 1.13644 1.13978 1.14648 1.15130 1.15687 1.16640 1.17537 1.18175 1.19665 1.22012 1.24113 1.25299 1.26710 1.27442 1.28063 1.28657 1.29761 1.30013 1.30550 1.30983 1.31530 1.31917 1.33024 1.33044 1.34539 1.34792 1.35664 1.35766 1.36815 1.37139 1.37858 1.38695 1.39023 1.40087 1.40857 1.42457 1.42713 1.43219 1.43870 1.44612 1.45067 1.47159 1.47757 1.48123 1.48678 1.50238 1.50551 1.51688 1.52584 1.53460 1.54614 1.55725 1.56167 1.57228 1.57499 1.59221 1.60414 1.60988 1.61425 1.62567 1.62688 1.63358 1.65074 1.66396 1.67468 1.68254 1.68802 1.69612 1.70032 1.70897 1.73325 1.73658 1.74440 1.75737 1.76148 1.78118 1.78515 1.80388 1.80844 1.81166 1.82775 1.83820 1.84704 1.86313 1.88500 2.03028 2.03557 2.03585 2.04296 2.04424 2.05319 2.05629 2.20792 2.23012 2.23834 2.24893 2.26370 2.28319 2.29122 2.30546 2.32045 2.32385 2.33491 2.34177 2.35787 2.36809 2.38206 2.39203 2.40604 2.41258 2.44812 2.45669 2.48016 2.49029 2.52939 2.57116 2.57503 2.59079 2.59332 2.59751 2.60465 2.61223 2.67393 2.68346 2.69014 2.70512 2.71214 2.71871 2.72607 2.73903 2.74362 2.75318 2.76265 2.78352 2.78604 2.80815 2.80931 2.81672 2.83130 2.83643 2.84970 2.86033 2.87530 2.89757 2.92964 3.05725 3.07147 3.07915 3.08330 3.08932 3.09110 3.09370 3.10144 3.10609 3.11119 3.11392 3.11921 3.12086 3.13026 3.13307 3.13888 3.14260 3.14550 3.15055 3.15204 3.15838 3.16291 3.16796 3.17114 3.18036 3.18394 3.19168 3.19634 3.20318 3.21636 3.29999 3.30200 3.30665 3.31353 3.31672 3.31867 3.33022 3.33104 3.33883 3.34823 3.35028 3.35788 3.36680 3.37051 3.39143 3.68262 3.69657 3.70199 3.71272 3.71793 3.72504 3.73028 3.73317 3.73667 3.74583 3.75375 3.76361 3.77281 3.78416 3.80433 3.90884 3.91453 3.92172 3.92516 3.92619 3.92911 3.93959 3.94104 3.94535 3.95407 3.96150 3.96285 3.97058 3.97858 4.01508 5.01408 5.02265 5.02576 5.03219 5.03518 5.04293 5.04488 5.04630 5.05467 5.06232 5.07010 5.07456 5.08293 5.10222 5.22383 5.36352 5.38120 5.40799 5.41208 5.43137 5.43960 5.45034 5.46208 5.46702 5.48506 5.49272 5.49753 5.51341 5.53745 5.57344 5.65421 5.66406 5.66868 5.67086 5.67786 5.68326 5.69179 5.71743 5.72634 5.74126 5.74648 5.75727 5.76095 5.79170 5.80209 49.87988 49.89328 49.90637 49.91502 49.92154 49.92372 49.92810 49.92986 49.93539 49.94376 49.94685 49.95389 49.96192 49.96831 49.98270 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 -0.801175 0.415107 0.404185 -0.880531 0.415163 -0.866871 0.476543 0.454883 0.452658 -0.741662 0.341292 -0.743174 0.313651 -0.789162 0.386615 0.406757 -0.798180 0.406779 0.397952 -0.765110 0.356415 0.406163 -0.772073 0.423977 0.341284 -0.701926 0.363102 0.355737 -0.727064 0.407643 0.336592 -0.782416 0.340066 0.414581 -0.763770 0.350946 0.403374 -0.774983 0.391537 0.381875 -0.745598 0.378869 0.434313 0.359752 0.335884 0.00000 1.2311 1.0564 1.9768 2.5572 -128.6067 -95.5306 -93.5402 17.7584 19.7479 44.4487 -22.7142 10.3619 12.3523 17.7584 19.7479 44.4487 95.4008 32.0957 -11.7880 -26.6141 -26.8907 68.2700 -19.1252 -6.2657 14.0056 -4.7165 -4597.5829 -1916.8915 -1369.7365 248.6125 441.2269 197.6296 369.1947 118.3742 305.9542 -819.2952 -801.8705 -579.3513 251.4773 -11.5725 -19.1572 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CABRERA LAMSABHI 18-Jul-2024 0 Wavefunction 15-agua/ CONF550water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2296153 RMSD=7.921e-09 Dipole=-0.0235225,0.8350505,0.5606762 Quadrupole=-23.3235745,39.5483805,-16.224806,10.1543883,3.0936296,19.9513051 PG=C01 [X(H30O15)] 0 -1.6842778823 2.1950072152 -0.5690899806 0 0.7900597261 1.5786804554 3.0258323512 0 1.5645504524 1.8857372127 -2.0275602846 0 1.2897340432 -1.2187085105 -0.2907506436 0 0.8261033158 -1.7666534663 0.3774373148 0 0.9741990721 1.5136610322 -0.4078165295 0 0.0226478431 1.7594835646 -0.4463488027 0 0.9557973738 -1.5297721843 -1.1589545218 0 1.0042121606 0.5315135663 -0.3332328561 0 0.0747093719 1.0930605784 3.4975499652 0 -0.0639602739 1.5701126639 4.3254037129 0 1.8501564008 2.0194875257 -2.9613072505 0 1.6866974405 2.9529207985 -3.1436461577 0 -2.2098214253 0.9551815136 1.8686756137 0 -1.4050638674 1.0397560917 2.4198414911 0 -2.0186781244 1.4387875126 1.0394944448 0 -2.3889270109 -1.6760231095 1.0722602311 0 -2.3316757021 -0.7359251094 1.3611933848 0 -1.5379077929 -2.0748163913 1.3468118804 0 -0.0736221597 0.3950767648 -4.1706070948 0 0.0644335241 -0.4700266464 -3.7354254007 0 0.6097629894 0.9825782103 -3.7829344869 0 -2.4490624599 -1.7905198628 -1.6132261518 0 -2.4467531169 -1.7613656752 -0.6196863071 0 -3.1339786987 -2.4221679946 -1.8646415147 0 3.3148734381 -0.4153584395 1.578004568 0 2.7644276331 -0.6970585016 0.8248752755 0 3.0514375705 0.5128823864 1.7295548072 0 0.0716919263 -1.9699954937 -2.6698602973 0 -0.8496151442 -2.0073355138 -2.3216024679 0 0.2548674392 -2.8443574907 -3.0352882697 0 0.0957003919 -2.7076458171 1.7438324717 0 0.2946417431 -3.6508754935 1.7869643969 0 0.5926466692 -2.2812457207 2.4866691939 0 2.0972148724 2.1151555744 1.9643928001 0 2.4725440843 3.0027102988 2.0123660652 0 1.6830888465 2.0310300002 1.0694130675 0 -2.4346388333 0.762674099 -2.7271646319 0 -2.5251437316 -0.1355442072 -2.3450392958 0 -1.6202621858 0.7076844236 -3.2750244503 0 1.5292194859 -1.3150393108 3.5746110656 0 0.9856862647 -0.504689256 3.6582558627 0 -1.9989852707 1.7124439775 -1.3776421634 0 2.2336787217 -1.0564499286 2.9428334501 0 -1.8826068782 3.1283108929 -0.7140152578 Gaussian 16 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(H30O15)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6843,2.195,-.5691;.7901,1.5787,3.0258;1.5646,1.8857,-2.0276;1.2897,-1.2187,-.2908;.8261,-1.7667,.3774;.9742,1.5137,-.4078;.0226,1.7595,-.4463;.9558,-1.5298,-1.159;1.0042,.5315,-.3332;.0747,1.0931,3.4975;-.064,1.5701,4.3254;1.8502,2.0195,-2.9613;1.6867,2.9529,-3.1436;-2.2098,.9552,1.8687;-1.4051,1.0398,2.4198;-2.0187,1.4388,1.0395;-2.3889,-1.676,1.0723;-2.3317,-.7359,1.3612;-1.5379,-2.0748,1.3468;-.0736,.3951,-4.1706;.0644,-.47,-3.7354;.6098,.9826,-3.7829;-2.4491,-1.7905,-1.6132;-2.4468,-1.7614,-.6197;-3.134,-2.4222,-1.8646;3.3149,-.4154,1.578;2.7644,-.6971,.8249;3.0514,.5129,1.7296;.0717,-1.97,-2.6699;-.8496,-2.0073,-2.3216;.2549,-2.8444,-3.0353;.0957,-2.7076,1.7438;.2946,-3.6509,1.787;.5926,-2.2812,2.4867;2.0972,2.1152,1.9644;2.4725,3.0027,2.0124;1.6831,2.031,1.0694;-2.4346,.7627,-2.7272;-2.5251,-.1355,-2.345;-1.6203,.7077,-3.275;1.5292,-1.315,3.5746;.9857,-.5047,3.6583;-1.999,1.7124,-1.3776;2.2337,-1.0564,2.9428;-1.8826,3.1283,-.714; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF550/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/ CONF550 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 1445.0942405675 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) -0.0475184154 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.407456 0.000000 3.574587 5.121611 0.000000 4.536042 4.367469 3.567859 0.000000 4.784630 4.266914 4.435006 0.980649 0.000000 2.749135 3.439198 1.763668 2.753018 3.376243 0.000000 1.765883 3.560569 2.212156 3.240269 3.709152 0.983546 0.000000 4.603468 5.215591 3.576417 0.980843 1.559947 3.134810 3.492532 0.000000 3.170303 3.525016 2.240233 1.773867 2.412125 0.985432 1.576126 2.221049 0.000000 4.565729 0.984921 5.777093 4.601281 4.298565 4.029625 4.000146 5.416512 3.981734 0.000000 5.193457 1.555091 6.565959 5.560476 5.245251 4.846064 4.776294 6.381800 4.891071 0.965479 0.000000 4.271503 6.096225 0.985568 4.234603 5.150802 2.746539 3.119680 4.079902 3.136314 6.762198 7.547313 0.000000 4.308857 6.383961 1.549015 5.069426 5.950885 3.172363 3.386557 4.956587 3.771926 7.082589 7.795105 0.965020 0.000000 2.784971 3.275217 5.503860 4.651431 4.341545 3.953771 3.315141 5.036138 3.918917 2.809150 3.319394 6.398820 6.655614 0.000000 3.216563 2.340135 5.414211 4.439584 4.126192 3.725739 3.281983 4.998392 3.693554 1.831400 2.389771 6.364990 6.646170 0.979067 0.000000 1.808656 3.442981 4.737733 4.447182 4.336583 3.325301 2.545111 4.742682 3.441714 3.247127 3.825620 5.595669 5.789739 0.978750 1.562404 0.000000 4.263266 4.951313 6.158328 3.949618 3.290503 4.865730 4.463695 4.023293 4.285093 4.429375 5.150321 6.920715 7.470723 2.754922 3.187384 3.136910 0.000000 3.568681 4.227724 5.791143 4.009564 3.464354 4.372510 3.877772 4.217679 3.950396 3.701337 4.387127 6.615439 7.074495 1.769810 2.265478 2.220548 0.985162 0.000000 4.682253 4.646136 6.057856 3.377882 2.573558 4.718747 4.511387 3.576941 4.009723 4.154715 4.932549 6.841213 7.472646 3.147173 3.296908 3.559634 0.979106 1.556568 0.000000 4.336460 7.344086 3.081936 4.417729 5.115397 4.062973 3.967490 3.719516 3.988205 7.701287 8.576888 2.793213 3.270465 6.430397 6.754433 5.658421 6.094075 6.081019 6.219841 0.000000 4.492892 7.101996 3.273649 3.731979 4.379158 3.979406 3.973725 2.925029 3.668948 7.399951 8.315986 3.160023 3.833864 6.213646 6.505857 5.548224 5.530574 5.638046 5.565248 0.978185 0.000000 4.130545 6.837189 2.192864 4.183703 4.991370 3.436027 3.475786 3.649235 3.501356 7.300955 8.157466 1.813513 2.334679 6.315972 6.522057 5.511139 6.295492 6.169876 6.346215 0.981052 1.552322 0.000000 4.190411 6.585157 5.458537 4.006808 3.832756 4.908090 4.480344 3.444913 4.353772 6.387839 7.228408 5.900573 6.476645 4.440693 5.036470 4.201260 2.688599 3.158025 3.110121 4.118221 3.544728 4.664131 0.000000 4.029493 5.909541 5.601252 3.789988 3.421385 4.740633 4.303994 3.452795 4.153133 5.608668 6.421088 6.183969 6.758719 3.691573 4.262643 3.630029 1.695084 2.233530 2.188919 4.784457 4.204931 5.184367 0.993970 0.000000 5.009830 7.437849 6.376579 4.847131 4.597702 5.872837 5.427896 4.245072 5.309809 7.169770 7.979974 6.765544 7.332554 5.118419 5.773288 4.958314 3.120453 3.727347 3.602989 4.756062 4.188141 5.411815 0.965038 1.568073 0.000000 6.034529 3.528042 4.621555 2.870332 3.075929 3.625377 4.434715 3.781283 3.144607 4.056926 4.786106 5.355299 6.024139 5.699572 5.010375 5.672268 5.863309 5.659796 5.133881 6.721997 6.229036 6.165348 6.730377 6.311729 7.580685 0.000000 5.486179 3.731130 4.030748 1.921318 2.258614 3.100279 3.894607 2.810718 2.439049 4.193125 5.039201 4.748757 5.498456 5.344396 4.790105 5.242709 5.251346 5.124394 4.547606 5.848259 5.304513 5.356834 5.858368 5.511435 6.708256 0.974448 0.000000 5.526329 2.816042 4.267491 3.191182 3.460725 3.144016 3.932193 4.111889 2.906299 3.510459 4.190689 5.071205 5.618220 5.281650 4.540319 5.199957 5.900925 5.538332 5.282496 6.677708 6.305102 6.047307 6.836326 6.396971 7.732538 0.976728 1.537783 0.000000 4.984367 6.749079 4.184238 2.776368 3.145871 4.250556 4.342283 1.805069 3.547812 6.886165 7.841204 4.377654 5.202674 5.861764 6.094627 5.454242 4.488266 4.852680 4.328447 2.804804 1.839942 3.200960 2.739140 3.254121 3.336040 5.565921 4.591772 5.865017 0.000000 4.629001 6.644028 4.590280 3.053376 3.186028 4.402987 4.297249 2.199848 3.719683 6.658030 7.589340 4.890122 5.631410 5.308964 5.663443 4.953730 3.741330 4.168450 3.733037 3.129308 2.279846 3.633849 1.762679 2.346885 2.366266 5.923199 4.967741 6.162920 0.985639 0.000000 5.936128 7.522425 5.010447 3.353531 3.624148 5.139394 5.286954 2.395843 4.388522 7.629790 8.588887 5.119317 5.972463 6.675331 6.899286 6.333893 5.022610 5.519488 4.796774 3.448302 2.482721 3.915401 3.231729 3.782427 3.610116 6.045341 5.080320 6.464951 0.965194 1.558793 0.000000 5.705606 4.527499 6.122099 2.789656 1.812730 4.818795 4.975688 3.248588 3.953700 4.185849 4.998922 6.896539 7.645962 4.329818 4.092958 4.707398 2.772838 3.150595 1.796322 6.681029 5.918630 6.665371 4.311239 3.598018 4.851125 3.955396 3.465407 4.371314 4.474974 4.232235 4.783724 0.000000 6.606168 5.397081 6.842320 3.350007 2.412366 5.652548 5.859493 3.689803 4.742479 5.047713 5.816441 7.557693 8.358162 5.243546 5.029071 5.640464 3.407695 3.946614 2.456814 7.210964 6.377114 7.252032 4.748698 4.108219 5.157459 4.431031 3.968689 4.994006 4.768475 4.570653 4.889394 0.964946 0.000000 5.878681 3.902397 6.219856 3.054337 2.183613 4.788000 5.025434 3.739942 4.004104 3.560349 4.317990 7.053941 7.764915 4.325529 3.876128 4.769903 3.355090 3.493762 2.425108 7.205966 6.501845 7.068293 5.128542 4.376948 5.730750 3.423116 3.160355 3.798161 5.192116 5.027387 5.560864 0.990242 1.566614 0.000000 4.552428 1.767233 4.033863 4.105161 4.382076 2.692645 3.200313 4.933927 2.996942 2.736015 3.246863 4.932820 5.192537 4.461531 3.691866 4.272410 5.940909 5.301658 5.581343 6.731228 6.580524 6.043758 6.980136 6.507882 7.912913 2.834694 3.106802 1.879619 6.501346 6.636904 7.279274 5.226291 6.043829 4.675986 0.000000 4.959382 2.426052 4.288716 4.952147 5.303828 3.212412 3.686853 5.735956 3.710074 3.406192 3.719722 5.107986 5.215793 5.112491 4.365211 4.854216 6.812360 6.122250 6.504457 7.177177 7.134144 6.413766 7.768023 7.336457 8.711693 3.547024 3.896616 2.571836 7.239830 7.410842 8.036486 6.191095 7.004589 5.628425 0.964846 0.000000 3.748432 2.197657 3.102645 3.544795 3.954195 1.718256 2.264583 4.263084 2.162600 3.059824 3.723721 4.034198 4.312744 4.117162 3.513256 3.748963 5.506684 4.884620 5.225873 5.763696 5.653477 5.079031 6.235020 5.855845 7.186361 2.984326 2.944751 2.147775 5.708500 5.849955 6.531293 5.042786 5.892938 4.668340 0.989730 1.567343 0.000000 2.696647 6.645414 4.212390 4.871647 5.164154 4.190887 3.497715 4.382882 4.196432 6.719602 7.484036 4.471451 4.685728 4.605361 5.256279 3.849399 4.514971 4.355579 5.045073 2.791604 2.963360 3.229766 2.785654 3.288220 3.372868 7.278677 6.463598 7.072608 3.708431 3.217100 4.509885 6.199641 6.877918 6.753811 6.661653 7.180624 5.742683 0.000000 3.048364 6.540291 4.572961 4.466166 4.615545 4.326443 3.699648 3.932889 4.116878 6.511878 7.311737 4.916015 5.283559 4.364001 5.033885 3.766974 3.750942 3.759528 4.285461 3.102292 2.958203 3.625656 1.811155 2.371979 2.414562 7.040907 6.192190 6.936933 3.195978 2.512279 3.942407 5.495762 6.114098 6.137594 6.708432 7.335701 5.836245 0.980310 0.000000 3.088415 6.802138 3.617597 4.591836 5.044554 3.949900 3.436108 4.014978 3.946269 6.992082 7.805919 3.723312 3.999291 5.183289 5.708597 4.394123 5.017150 4.907610 5.395411 1.814356 2.106460 2.303595 3.112797 3.718886 3.751865 7.012038 6.165062 6.848981 3.224733 2.978967 4.023753 6.308560 6.948930 6.857681 6.576633 7.069279 5.615827 0.983048 1.547487 0.000000 6.310091 3.036631 6.452173 3.873971 3.304580 4.916231 5.281152 4.773004 4.353922 2.814335 3.380239 7.344406 7.960858 4.695162 3.935552 5.157321 4.663040 4.487884 3.866215 8.092095 7.503085 7.762598 6.554881 5.796524 7.249594 2.825672 3.077123 3.010428 6.445679 6.395581 6.903156 2.710365 3.189983 1.730416 3.831665 4.687583 4.182807 7.729259 7.271267 7.805649 0.000000 5.682211 2.186014 6.194976 4.024540 3.518777 4.539473 4.785572 4.925160 4.123838 1.846215 2.419018 7.137044 7.662399 3.942726 3.103976 4.434097 4.409922 4.041640 3.765183 7.951277 7.450935 7.597670 6.421790 5.626870 7.151976 3.124186 3.350966 3.003776 6.559540 6.433116 7.128231 3.051247 3.725287 2.164081 3.311836 4.149886 3.690305 7.353804 6.964320 7.505411 0.979332 0.000000 0.992806 5.214140 3.626460 4.537473 4.813060 3.133672 2.226324 4.392099 3.391841 5.333980 6.024061 4.173507 4.271043 3.340131 3.902068 2.432658 4.199498 3.688687 4.688132 3.639112 3.818379 3.622665 3.539608 3.583622 4.315136 6.442087 5.774676 6.049826 4.417906 4.006104 5.347156 5.802457 6.636313 6.131804 5.301908 5.757735 4.432521 1.706771 2.151223 2.180145 6.792547 6.259729 0.000000 6.185141 3.005801 5.814552 3.372451 3.011132 4.406656 4.929979 4.322231 3.842633 3.096652 3.753595 6.668385 7.308863 4.994514 4.231790 5.285021 5.025077 4.842188 4.220097 7.617848 7.046180 7.213230 6.574542 5.924094 7.334081 1.855462 2.212827 2.145595 6.083674 6.174558 6.546010 2.955504 3.439032 2.097903 3.321905 4.171284 3.653134 7.566458 7.173288 7.525077 0.980956 1.540699 6.651972 0.000000 0.965087 4.850872 3.892593 5.398099 5.699917 3.295784 2.361213 5.472865 3.901548 5.070563 5.579534 4.495924 4.321319 3.391143 3.796204 2.438811 5.150608 4.409135 5.606992 4.763509 5.086051 4.498260 5.032330 4.923017 5.804971 6.695129 6.212613 6.095596 5.799771 5.479623 6.754989 6.634237 7.546700 6.755336 4.902992 5.139676 4.135073 3.154956 3.704841 3.533699 7.055228 6.367303 1.568000 6.915820 0.000000 H30O15 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1873,.3808,2.5327;3.0483,.9413,1.4504;-1.4697,2.8121,-.0725;.2102,.1661,-1.7774;.7096,-.6765,-1.7307;-.1232,1.7864,.4232;-.4861,1.2804,1.1845;-.7053,-.0876,-2.0215;-.0005,1.1374,-.3081;3.2764,.0041,1.6495;3.9898,.0404,2.2991;-2.2605,3.3106,-.3845;-2.527,3.8558,.3658;.9891,-1.3569,2.5481;1.7719,-.8485,2.2526;.2502,-.7158,2.5813;.2931,-3.0609,.4983;.5436,-2.4578,1.2359;.8516,-2.7804,-.2554;-3.9683,1.1245,-.7104;-3.4749,.5509,-1.3304;-3.4016,1.9172,-.5974;-2.2524,-2.5878,-.2263;-1.3167,-2.7859,.0442;-2.6893,-3.4412,-.3369;2.6086,1.7324,-1.9596;1.7284,1.3186,-2.019;2.6237,2.1293,-1.0673;-2.4035,-.6777,-2.1837;-2.3796,-1.436,-1.5545;-2.6492,-1.0487,-3.0402;1.7954,-2.125,-1.6361;1.943,-2.6207,-2.4507;2.6419,-1.6506,-1.4384;2.4588,2.4643,.7749;2.5902,3.3122,1.2162;1.4817,2.3104,.7427;-3.4079,-.6319,1.3858;-3.0389,-1.3787,.869;-3.6514,.0328,.7037;3.9361,-.5796,-1.0234;3.7994,-.4459,-.0629;-2.0327,.0135,2.164;3.5635,.234,-1.4252;-1.4301,.8928,3.3139; 0.3344055 0.2281783 0.2055058 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 855 RedAO= T EigKep= 5.55D-05 NBF= 855 NBsUse= 855 1.00D-06 EigRej= -1.00D+00 NBFU= 855 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 938 932 932 938 938 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.24143102935 -1147.26907620422 -0.027645174873 -1147.26918395572 -0.000107751499 -1147.26920326373 -0.000019308005 -1147.26921355231 -0.000010288578 -1147.26921363698 -0.000000084673 -1147.26921365163 -0.000000014652 -1147.26921365220 -0.000000000569 -1147.26921365 8 1.143222598072e+03 -5.602339593392e+03 1.866785773389e+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. PT3688.500S Thu Jul 18 23:55:59 2024 -19.13035 -19.13006 -19.12852 -19.12752 -19.12751 -19.12746 -19.12076 -19.11945 -19.11713 -19.11683 -19.11463 -19.11221 -19.11112 -19.11013 -19.11006 -1.02942 -1.02515 -1.02136 -1.01846 -1.01752 -1.01225 -1.01035 -1.00658 -1.00423 -1.00111 -0.99907 -0.99343 -0.98935 -0.98736 -0.98679 -0.54717 -0.54387 -0.53950 -0.53833 -0.53497 -0.53373 -0.53194 -0.52956 -0.52743 -0.52688 -0.52269 -0.52233 -0.52026 -0.51808 -0.51476 -0.44226 -0.43711 -0.43203 -0.43010 -0.41547 -0.41245 -0.40653 -0.40272 -0.39556 -0.39198 -0.39023 -0.38030 -0.37752 -0.37590 -0.36343 -0.33228 -0.33064 -0.32978 -0.32774 -0.32624 -0.32555 -0.32314 -0.32145 -0.31940 -0.31808 -0.31755 -0.31510 -0.31457 -0.31198 -0.31135 -0.00305 0.02435 0.03068 0.04021 0.05322 0.06208 0.06781 0.07343 0.08000 0.09137 0.09841 0.10448 0.10801 0.11077 0.11168 0.11496 0.12324 0.13100 0.13597 0.13832 0.13989 0.14349 0.14777 0.15366 0.15811 0.16070 0.16642 0.17567 0.17783 0.17952 0.18670 0.18923 0.19376 0.19532 0.20078 0.20317 0.20616 0.20788 0.21114 0.22020 0.22338 0.22603 0.23051 0.23577 0.23895 0.24159 0.24706 0.24762 0.25100 0.25313 0.25655 0.25722 0.26320 0.26609 0.26969 0.27102 0.27330 0.27409 0.27744 0.27856 0.28673 0.28788 0.29136 0.29216 0.29739 0.30027 0.30212 0.30572 0.30894 0.31470 0.31750 0.32389 0.33569 0.35310 0.36055 0.36902 0.38778 0.41007 0.41587 0.42332 0.43589 0.44486 0.45113 0.45664 0.45990 0.46641 0.47027 0.47269 0.48059 0.49405 0.49584 0.49885 0.50681 0.50922 0.51833 0.52685 0.52794 0.53190 0.53819 0.53980 0.54781 0.54839 0.55549 0.55845 0.56549 0.56759 0.57335 0.58048 0.58305 0.58389 0.59026 0.59263 0.59922 0.60941 0.61182 0.61958 0.62452 0.63447 0.63925 0.65449 0.65867 0.66157 0.66607 0.66886 0.67789 0.68031 0.68544 0.69759 0.70164 0.70479 0.71431 0.72157 0.72788 0.73243 0.73330 0.74529 0.75566 0.77217 0.77997 0.78769 0.79353 0.80055 0.80099 0.81104 0.81979 0.82283 0.82856 0.83268 0.83696 0.83978 0.84584 0.85262 0.85480 0.85804 0.86470 0.87305 0.87878 0.88462 0.88603 0.89066 0.89133 0.89322 0.89536 0.90177 0.90723 0.91028 0.91291 0.92139 0.92546 0.92845 0.93257 0.94061 0.94348 0.94727 0.95131 0.95291 0.96568 0.96873 0.97598 0.98123 0.98566 0.98752 0.99228 0.99743 1.00228 1.00323 1.00536 1.01353 1.01991 1.02709 1.02884 1.03283 1.03938 1.04717 1.04820 1.05477 1.05677 1.06110 1.06303 1.06745 1.07159 1.08015 1.08241 1.08519 1.09200 1.09321 1.09553 1.09870 1.10610 1.11261 1.11672 1.12056 1.12545 1.13017 1.13273 1.14235 1.14784 1.15090 1.15905 1.16046 1.16690 1.17207 1.17642 1.17965 1.18756 1.19043 1.20100 1.21130 1.21289 1.21622 1.22553 1.23857 1.24944 1.25169 1.25571 1.26017 1.26895 1.27278 1.27672 1.28301 1.28692 1.29726 1.29900 1.30606 1.31096 1.32048 1.32816 1.33451 1.34069 1.35376 1.35648 1.36163 1.36869 1.37289 1.38009 1.38375 1.39828 1.41225 1.41916 1.42367 1.43102 1.43689 1.44093 1.45383 1.46816 1.47123 1.48088 1.48363 1.49930 1.50037 1.51190 1.51965 1.52057 1.53513 1.53523 1.54233 1.55160 1.55906 1.56248 1.57450 1.58060 1.58418 1.59012 1.59722 1.60015 1.61205 1.61742 1.63161 1.63761 1.65358 1.65473 1.65903 1.68163 1.69185 1.69575 1.70587 1.71597 1.73825 1.74088 1.74303 1.75829 1.77014 1.77803 1.80017 1.81210 1.83091 1.84360 1.85833 1.87424 1.88448 1.90511 1.93044 1.93809 1.96078 1.98504 1.98950 2.01630 2.04041 2.05334 2.09621 2.10575 2.11296 2.12898 2.13743 2.15134 2.17335 2.19709 2.20288 2.21844 2.23282 2.23550 2.24425 2.25957 2.26532 2.27497 2.29171 2.30076 2.31286 2.31734 2.34070 2.35355 2.36635 2.39156 2.40965 2.41636 2.69225 2.72544 2.73441 2.74552 2.74935 2.75695 2.76144 2.77772 2.78084 2.78630 2.80239 2.81905 2.82555 2.84285 2.84381 2.86283 2.86928 2.87649 2.88689 2.90004 2.90884 2.91797 2.93265 2.96117 2.96896 2.97806 2.99609 3.01016 3.03253 3.06270 3.11253 3.13810 3.13895 3.14557 3.15622 3.15863 3.17056 3.19530 3.20094 3.20498 3.21690 3.22143 3.23232 3.23899 3.25400 3.25645 3.26576 3.28039 3.28847 3.29048 3.30149 3.30730 3.31768 3.32355 3.32991 3.33926 3.34835 3.35712 3.36512 3.37306 3.37881 3.38721 3.39075 3.39591 3.40195 3.40800 3.42128 3.42371 3.42471 3.43642 3.44198 3.45262 3.45386 3.46285 3.46459 3.47615 3.47967 3.48452 3.48955 3.49686 3.49895 3.50346 3.51011 3.51919 3.52269 3.52623 3.53503 3.53861 3.55378 3.55517 3.56147 3.57418 3.57901 3.58345 3.59536 3.60058 3.60432 3.61828 3.62436 3.63644 3.64068 3.65179 3.65259 3.65931 3.72365 3.81094 3.81371 3.83918 3.84417 3.84642 3.87181 3.88639 3.91159 3.93921 3.94095 3.96479 3.97731 3.98297 3.99558 4.00248 4.02192 4.04232 4.04577 4.05674 4.06056 4.08288 4.09044 4.10501 4.11573 4.12555 4.13155 4.14034 4.14507 4.15332 4.16995 4.17476 4.18945 4.19485 4.20556 4.20799 4.22418 4.23345 4.24021 4.24257 4.25720 4.26174 4.28300 4.29725 4.31152 4.32314 4.33325 4.34293 4.35563 4.36058 4.37513 4.37720 4.38589 4.39755 4.40604 4.41215 4.41744 4.42205 4.43326 4.45508 4.48006 4.64158 4.64822 4.65043 4.65388 4.65481 4.66188 4.66716 4.72765 4.74504 4.74746 4.76324 4.77779 4.78038 4.80851 4.81544 4.84146 4.84699 4.86670 4.87267 4.87436 4.88557 4.89412 4.90283 4.90471 4.91078 4.91810 4.92305 4.93485 4.95159 4.96984 5.02683 5.03275 5.03427 5.04736 5.05211 5.06855 5.10613 5.12658 5.14556 5.15303 5.15932 5.16427 5.17809 5.18398 5.19166 5.19333 5.19944 5.20579 5.21743 5.22686 5.24009 5.24936 5.25336 5.25595 5.27001 5.27210 5.27818 5.28560 5.28715 5.28954 5.29673 5.30319 5.30572 5.31117 5.32112 5.32767 5.34763 5.34956 5.35659 5.36700 5.37206 5.37544 5.38916 5.39078 5.39396 5.39962 5.40118 5.40515 5.41219 5.42387 5.42654 5.42946 5.43391 5.44033 5.44079 5.45021 5.45834 5.46334 5.46552 5.46871 5.47557 5.48339 5.48967 5.49267 5.50257 5.51090 5.51955 5.53837 5.54224 5.55491 5.56122 5.56339 5.57255 5.57677 5.57869 5.58126 5.58453 5.58776 5.58886 5.59129 5.59768 5.60177 5.60424 5.60990 5.61490 5.62160 5.62536 5.62886 5.63953 5.64939 5.66413 5.67444 5.68130 5.69508 5.70217 5.70565 5.71895 5.73219 5.73733 5.73977 5.75083 5.76720 5.77238 5.77910 5.79225 5.80278 5.83057 5.84191 5.87068 5.89075 5.90685 5.91637 5.94252 5.94989 5.95394 5.96468 5.98693 6.00294 6.01356 6.03210 6.93943 6.94513 6.95153 6.95681 6.96140 6.97586 6.97715 6.98666 6.98969 6.99771 6.99861 7.00593 7.00978 7.01964 7.03475 7.03529 7.04132 7.04528 7.05528 7.06508 7.07565 7.08545 7.10376 7.10626 7.11268 7.13363 7.14223 7.15441 7.15781 7.20115 14.36854 14.37134 14.37656 14.37875 14.38103 14.38946 14.39078 14.39205 14.39549 14.39771 14.39870 14.40134 14.40328 14.40792 14.41206 14.41630 14.41938 14.42297 14.42530 14.43036 14.43250 14.43713 14.44412 14.44599 14.44922 14.45132 14.45405 14.45852 14.46392 14.46703 14.47181 14.47509 14.48126 14.48277 14.48745 14.49254 14.49373 14.49804 14.50096 14.50894 14.51437 14.53100 14.54406 14.54755 14.57136 14.67225 14.67397 14.67572 14.67927 14.68053 14.68319 14.68862 14.69143 14.69669 14.70212 14.70613 14.70807 14.71436 14.71741 14.76177 15.04796 15.05275 15.05737 15.05884 15.05952 15.06231 15.06365 15.06908 15.07339 15.07722 15.07854 15.08341 15.08402 15.09156 15.12266 50.01344 50.02051 50.02567 50.02935 50.03694 50.04596 50.04732 50.05499 50.06234 50.07206 50.08130 50.09670 50.10682 50.12851 50.14398 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 -0.834933 0.462055 0.513675 -0.927535 0.462692 -1.027972 0.524964 0.467451 0.548758 -0.762936 0.300702 -0.825305 0.294332 -0.896239 0.440634 0.455868 -0.928239 0.482248 0.444992 -0.859770 0.413887 0.449156 -0.807056 0.505837 0.301141 -0.745101 0.364267 0.373953 -0.756733 0.472805 0.299070 -0.800628 0.296415 0.488186 -0.801630 0.309227 0.512408 -0.890834 0.448921 0.431933 -0.839176 0.424450 0.513607 0.403514 0.296941 -0.00000 1.2301 0.9513 1.8850 2.4437 -126.0587 -94.4966 -92.5415 17.1370 18.9684 42.9441 -21.6931 9.8690 11.8241 17.1370 18.9684 42.9441 92.9146 30.1756 -11.8342 -26.0481 -25.5874 66.0281 -18.3373 -6.3461 13.6076 -4.5658 -4520.5867 -1901.0714 -1359.1081 236.3827 424.3199 193.3315 357.6734 112.3222 295.7049 -810.7346 -790.9849 -573.1661 243.2490 -10.9785 -19.0089 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CABRERA LAMSABHI 18-Jul-2024 0 Single Point 15-agua/ CONF550 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2692137 RMSD=5.653e-09 Dipole=-0.0307998,0.780642,0.5603212 Quadrupole=-22.5715731,38.1238878,-15.5523147,9.7700106,3.1090601,19.201819 PG=C01 [X(H30O15)] 0 -1.6842778823 2.1950072152 -0.5690899806 0 0.7900597261 1.5786804554 3.0258323512 0 1.5645504524 1.8857372127 -2.0275602846 0 1.2897340432 -1.2187085105 -0.2907506436 0 0.8261033158 -1.7666534663 0.3774373148 0 0.9741990721 1.5136610322 -0.4078165295 0 0.0226478431 1.7594835646 -0.4463488027 0 0.9557973738 -1.5297721843 -1.1589545218 0 1.0042121606 0.5315135663 -0.3332328561 0 0.0747093719 1.0930605784 3.4975499652 0 -0.0639602739 1.5701126639 4.3254037129 0 1.8501564008 2.0194875257 -2.9613072505 0 1.6866974405 2.9529207985 -3.1436461577 0 -2.2098214253 0.9551815136 1.8686756137 0 -1.4050638674 1.0397560917 2.4198414911 0 -2.0186781244 1.4387875126 1.0394944448 0 -2.3889270109 -1.6760231095 1.0722602311 0 -2.3316757021 -0.7359251094 1.3611933848 0 -1.5379077929 -2.0748163913 1.3468118804 0 -0.0736221597 0.3950767648 -4.1706070948 0 0.0644335241 -0.4700266464 -3.7354254007 0 0.6097629894 0.9825782103 -3.7829344869 0 -2.4490624599 -1.7905198628 -1.6132261518 0 -2.4467531169 -1.7613656752 -0.6196863071 0 -3.1339786987 -2.4221679946 -1.8646415147 0 3.3148734381 -0.4153584395 1.578004568 0 2.7644276331 -0.6970585016 0.8248752755 0 3.0514375705 0.5128823864 1.7295548072 0 0.0716919263 -1.9699954937 -2.6698602973 0 -0.8496151442 -2.0073355138 -2.3216024679 0 0.2548674392 -2.8443574907 -3.0352882697 0 0.0957003919 -2.7076458171 1.7438324717 0 0.2946417431 -3.6508754935 1.7869643969 0 0.5926466692 -2.2812457207 2.4866691939 0 2.0972148724 2.1151555744 1.9643928001 0 2.4725440843 3.0027102988 2.0123660652 0 1.6830888465 2.0310300002 1.0694130675 0 -2.4346388333 0.762674099 -2.7271646319 0 -2.5251437316 -0.1355442072 -2.3450392958 0 -1.6202621858 0.7076844236 -3.2750244503 0 1.5292194859 -1.3150393108 3.5746110656 0 0.9856862647 -0.504689256 3.6582558627 0 -1.9989852707 1.7124439775 -1.3776421634 0 2.2336787217 -1.0564499286 2.9428334501 0 -1.8826068782 3.1283108929 -0.7140152578