Gaussian 16 GINC-HORCAJUELO LAMSABHI Optimization 15-agua/ CONF335 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:1.8185,3.8543,1.2102;-1.658,3.2796,.0048;-.0049,2.6112,-1.027;2.7108,-2.1429,-1.3542;3.3717,-2.4405,-1.9876;3.2253,.4477,-.9264;2.9768,.6935,-.0099;2.9246,-1.1927,-1.1737;2.5619,.8797,-1.4752;-2.5531,3.0124,.3309;-3.0516,3.826,.4502;-.1305,3.5165,-.6943;.5519,3.6329,.0021;-2.9543,1.0325,-1.6689;-2.9651,1.7796,-1.0447;-3.1885,.2594,-1.1165;-1.5753,-2.9563,-.5548;-.9882,-2.5896,-1.2538;-1.0154,-2.9563,.2445;-2.4311,.7525,1.9639;-2.5151,1.5922,1.4731;-2.8528,.0925,1.383;-3.3744,-1.0908,.0428;-4.235,-1.5201,.0623;-2.7181,-1.7995,-.1901;2.5304,-3.6365,.8993;2.661,-3.108,.0812;2.3453,-4.5249,.581;-.229,.734,-1.4823;-1.2023,.8217,-1.604;-.1234,.4453,-.5502;.1425,-2.6867,1.6055;-.0639,-2.9693,2.5015;1.0343,-3.0621,1.3942;.0343,-.0011,1.177;.0826,-.968,1.3463;-.8294,.3001,1.5501;.1217,-1.8635,-2.4144;-.0085,-.9229,-2.1807;1.0209,-2.0537,-2.0873;2.3373,1.2027,1.5559;2.7788,.8746,2.3446;2.557,4.1635,.6769;1.4539,.7529,1.5224;2.0383,2.9189,1.4058; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6372140/Gau-212714.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6372140/" chk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF335/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/ CONF335 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 2 2 3 3 4 4 4 4 6 6 6 7 10 10 10 12 14 14 14 16 17 17 17 18 19 20 20 20 22 23 23 26 26 26 29 29 29 32 32 32 35 35 35 38 38 41 41 41 13 43 45 10 12 12 29 5 8 27 40 7 8 9 41 11 15 21 13 15 16 30 23 18 19 25 38 32 21 22 37 23 24 25 27 28 34 30 31 39 33 34 36 36 37 44 39 40 42 44 45 1.7643 0.962 0.9806 0.9894 1.6965 0.9726 1.9445 0.9626 0.9906 1.7304 1.8442 0.9809 1.686 0.9632 1.7664 0.9616 1.8926 1.8229 0.9819 0.9737 0.9786 1.7658 1.7893 0.9838 0.9759 1.6665 1.7624 1.8071 0.9762 0.9751 1.715 1.8623 0.9619 0.9937 0.9827 0.9618 1.6773 0.9848 0.9814 1.8115 0.9619 0.9904 1.7392 0.9828 0.9879 1.6441 0.9779 0.9756 0.9616 0.9919 1.7484 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 43 12 5 5 5 8 8 27 7 7 8 2 2 2 11 11 15 2 2 3 15 15 16 10 18 18 19 21 21 22 16 16 16 22 22 24 27 27 28 3 3 3 30 30 31 19 19 19 33 33 34 36 36 37 18 18 39 7 7 7 42 42 44 1 1 1 3 4 4 4 4 4 4 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 15 17 17 17 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 38 38 38 41 41 41 41 41 41 43 45 45 29 8 27 40 27 40 40 8 9 9 11 15 21 15 21 21 3 13 13 16 30 30 14 19 25 25 22 37 37 22 24 25 24 25 25 28 34 34 30 31 39 31 39 39 33 34 36 34 36 36 37 44 44 39 40 40 42 44 45 44 45 45 102.2339 100.2427 104.1825 164.5218 105.5645 113.1555 112.4899 112.9605 102.9302 109.2862 109.6078 104.2111 103.2896 106.3404 97.662 113.4602 121.8971 126.3157 87.2787 97.312 110.4921 105.2588 103.9815 94.5362 97.0339 164.4494 103.8667 107.82 102.3685 104.2103 100.7203 94.6787 87.5757 116.2833 108.5258 121.3044 115.9025 106.1054 104.286 100.3678 104.0213 93.2589 92.8176 163.5752 104.4689 98.8649 94.8189 121.3488 111.0857 90.7515 106.2915 114.9455 111.9497 106.1296 111.8779 122.3962 98.9149 106.2156 103.3088 117.5472 99.3061 105.5915 106.3718 118.939 106.8547 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 10 6 4 1 14 17 17 10 20 17 4 14 26 32 20 29 4 35 1 10 6 4 1 14 17 17 10 20 17 4 14 26 32 20 29 4 35 1 2 7 8 13 16 18 19 21 22 25 27 30 34 36 37 39 40 44 45 2 7 8 13 16 18 19 21 22 25 27 30 34 36 37 39 40 44 45 12 41 6 12 23 38 32 20 23 23 26 29 32 35 35 38 38 41 41 12 41 6 12 23 38 32 20 23 23 26 29 32 35 35 38 38 41 41 17 3 14 4 4 1 2 1 3 1 10 2 1 4 1 6 1 3 2 17 3 14 4 4 1 2 1 3 1 10 2 1 4 1 6 1 3 2 -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 -2 172.0247 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.0105 177.5402 179.6151 173.7149 176.115 171.7414 178.3434 169.0041 178.077 174.9636 175.7584 177.7766 179.5666 183.5208 177.4479 170.8659 173.2398 174.7231 176.0897 178.4935 181.8353 181.9196 173.0336 178.3298 185.8532 189.7926 176.4555 180.6278 176.3922 176.8074 175.193 178.4351 188.6286 170.9889 179.6105 187.8756 174.5712 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 43 43 45 45 13 13 13 43 43 43 5 5 27 27 40 40 5 5 8 8 40 40 5 5 8 8 27 27 8 8 8 9 9 9 11 11 15 15 21 21 29 29 12 12 12 2 11 21 2 2 11 11 15 15 16 30 15 15 15 30 30 30 15 15 15 16 16 16 18 18 18 19 19 19 18 18 18 25 25 25 19 19 25 25 21 21 21 37 37 37 21 21 22 22 27 27 27 28 28 28 3 3 30 30 31 31 19 19 33 33 34 34 36 36 36 37 37 37 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 3 3 3 3 3 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 26 26 26 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 12 12 12 12 41 41 41 41 41 41 6 6 6 6 6 6 26 26 26 26 26 26 38 38 38 38 38 38 41 41 41 41 41 41 12 12 12 12 12 12 12 12 29 29 29 15 15 15 20 20 20 20 20 20 15 15 23 23 23 23 23 23 29 29 29 29 29 29 23 23 23 23 23 23 32 32 32 32 32 32 38 38 38 38 23 23 23 23 23 23 35 35 35 35 32 32 32 32 32 32 38 38 38 38 38 38 35 35 35 35 35 35 41 41 41 41 41 41 2 3 2 3 7 42 44 7 42 44 7 9 7 9 7 9 28 34 28 34 28 34 18 39 18 39 18 39 42 44 45 42 44 45 3 13 3 13 3 13 2 13 30 31 39 14 14 14 22 37 22 37 22 37 10 10 22 24 25 22 24 25 3 31 39 3 31 39 16 22 24 16 22 24 33 34 36 33 34 36 39 40 39 40 16 24 25 16 24 25 36 44 36 44 19 33 36 19 33 36 18 40 18 40 18 40 37 44 37 44 37 44 7 42 45 7 42 45 -168.0805 87.4812 84.9656 -19.4727 65.0698 -159.7855 -38.8477 -39.0609 96.0838 -142.9784 -148.7657 100.9848 -23.5149 -133.7645 93.7906 -16.4589 -57.2224 -163.5689 -178.5681 75.0854 68.6877 -37.6588 135.201 -123.1131 -112.5281 -10.8423 6.4754 108.1613 68.2734 -45.665 -155.3153 176.3901 62.4517 -47.1986 -159.2175 92.4196 -33.627 -141.9899 54.3809 -53.982 0.9168 114.5481 33.1683 -71.5084 170.819 57.5492 172.2636 -55.764 -109.8836 -13.8903 113.8912 -150.1155 -13.742 82.2513 72.9098 -25.5054 -18.1187 105.2993 -133.7694 76.9137 -159.6684 -38.737 -26.8291 66.3512 163.7315 -131.2651 -38.0848 59.2955 7.141 -88.7576 133.358 115.9744 20.0757 -117.8087 -178.0541 -49.5409 63.067 71.8642 -159.6226 -47.0146 -81.28 24.9526 25.7098 131.9423 13.8945 -104.964 121.9731 -86.7559 154.3857 21.3228 -159.8602 66.1933 -55.0856 170.968 57.0613 -168.2432 -40.9224 -50.0973 84.5983 -148.081 154.2499 46.7137 -58.1518 -165.688 46.8332 -60.703 76.084 -147.5372 -49.1661 87.2127 -170.9872 -34.6083 79.3284 -42.0034 -173.3122 -149.6457 89.0224 -42.2864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1447.6063120522 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= 9.52D-05 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) 0.00046 0.00092 0.00166 0.00290 0.00312 0.00338 0.00371 0.00396 0.00416 0.00448 0.00471 0.00548 0.00586 0.00622 0.00735 0.00752 0.00804 0.00920 0.01008 0.01056 0.01185 0.01246 0.01297 0.01409 0.01667 0.01852 0.01913 0.02245 0.02312 0.02514 0.02635 0.02765 0.02907 0.02927 0.03177 0.03320 0.03457 0.03610 0.03777 0.03866 0.03918 0.04121 0.04192 0.04360 0.04502 0.04549 0.04589 0.04772 0.04825 0.04949 0.05012 0.05066 0.05192 0.05255 0.05318 0.05444 0.05532 0.05720 0.05822 0.05895 0.05913 0.06043 0.06151 0.06244 0.06367 0.06416 0.06441 0.06508 0.06566 0.06641 0.06734 0.06792 0.06896 0.06956 0.07108 0.07193 0.07302 0.07346 0.07487 0.07530 0.07649 0.07925 0.08002 0.08190 0.08342 0.08459 0.08618 0.08911 0.09176 0.09458 0.09791 0.10180 0.10477 0.11018 0.11482 0.11848 0.12569 0.13161 0.17026 0.40494 0.41141 0.43368 0.43735 0.45390 0.46109 0.46497 0.47138 0.47371 0.48110 0.48742 0.49114 0.49325 0.49744 0.49989 0.50465 0.50793 0.51000 0.51395 0.51773 0.51974 0.52196 0.54759 0.54994 0.55056 0.55064 0.55112 0.55141 0.55225 0.57699 -1.28937669e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 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 3.41091 1.82375 1.85742 1.86805 3.30257 1.84719 3.58327 1.82428 1.86985 3.33375 3.53571 1.85145 3.29840 1.83804 3.45649 1.82286 3.51836 3.45525 1.85510 1.84739 1.85203 3.37017 3.42885 1.85940 1.84892 3.25341 3.39187 3.43645 1.84902 1.84990 3.35265 3.46138 1.82316 1.87347 1.86057 1.82381 3.27594 1.86375 1.86274 3.44373 1.82344 1.86791 3.35742 1.85611 1.86237 3.25691 1.85385 1.84686 1.82350 1.86633 3.34326 1.89258 1.70666 1.83411 2.89393 1.84934 2.02367 2.05526 1.94452 1.65736 1.89735 1.83406 1.80753 1.76835 1.86115 1.71926 2.01189 2.16225 2.20336 1.43383 1.69766 1.96115 1.84050 1.82575 1.65914 1.68433 2.88660 1.81967 1.89004 1.85931 1.82912 1.76111 1.65385 1.44331 2.06683 1.93347 2.13993 2.00029 1.85530 1.83714 1.85239 1.93125 1.60205 1.66794 2.77691 1.83291 1.75034 1.70431 2.16539 1.98504 1.50556 1.85807 2.04064 1.87842 1.86210 1.94143 2.24295 1.67859 1.89221 1.80397 2.13895 1.71162 1.69335 1.85684 2.10674 1.91355 2.95826 2.98671 3.01373 3.12660 3.02518 3.07142 3.04062 3.10108 2.99550 3.09877 3.04703 3.07360 3.05204 3.04902 3.16742 3.13166 2.89047 3.00176 2.99753 3.06267 3.03665 3.12042 3.12055 3.03471 3.15503 3.22566 3.26748 3.05713 3.13509 3.12707 3.03076 3.07921 3.15603 3.32472 2.97588 3.13726 3.27823 3.09026 -2.77355 1.68932 1.61171 -0.20861 0.94189 -2.97543 -0.80738 -0.98058 1.38529 -2.72985 -2.23088 2.19039 0.03191 -1.83001 1.95857 0.09666 -0.77489 -2.81724 -2.90132 1.33951 1.59706 -0.44530 2.42342 -2.15084 -1.95854 -0.24961 0.01089 1.71982 0.80046 -1.18850 -3.11601 2.61172 0.62276 -1.30476 -2.85769 1.52892 -0.62040 -2.51698 0.81461 -1.08196 0.19135 2.21024 0.45217 -1.38530 2.64518 0.78809 2.82473 -1.21080 -1.84616 -0.16105 2.01575 -2.58232 -0.18534 1.49977 1.48742 -0.22446 -0.27719 1.86391 -2.24806 1.38937 -2.75272 -0.58150 -0.52406 1.14876 2.89975 -2.35664 -0.68382 1.06717 -0.00997 -1.58908 2.26416 1.93049 0.35138 -2.07856 -2.98360 -0.64642 1.21583 1.33709 -2.60892 -0.74667 -1.37356 0.47297 0.58034 2.42687 0.18506 -1.89039 2.08691 -1.57764 2.63010 0.32421 -2.81508 0.97790 -0.97591 2.81707 0.65983 -3.13916 -0.94030 -1.31988 1.16431 -2.92002 2.82907 0.92263 -1.16288 -3.06932 0.69261 -1.21383 1.26531 -2.47251 -0.95273 1.59263 -3.03479 -0.48942 1.57535 -0.62234 -3.00006 -2.28009 1.80542 -0.57230 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 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-0.00032 -0.00000 0.00001 0.00020 0.00027 0.00001 -0.00006 -0.00001 -0.00025 -0.00000 0.00011 0.00010 -0.00002 -0.00000 0.00000 0.00018 -0.00007 -0.00003 -0.00001 0.00019 0.00027 -0.00013 -0.00002 0.00000 -0.00000 -0.00013 -0.00000 -0.00003 -0.00003 -0.00001 0.00013 -0.00002 -0.00001 0.00039 -0.00000 -0.00002 0.00009 -0.00000 0.00000 0.00019 -0.00004 -0.00002 -0.00001 -0.00003 0.00012 0.00011 0.00008 -0.00003 0.00011 -0.00002 -0.00005 -0.00007 -0.00003 -0.00021 0.00032 -0.00006 0.00003 -0.00020 -0.00006 -0.00002 -0.00010 -0.00003 0.00020 -0.00004 -0.00014 0.00007 0.00007 0.00004 -0.00015 -0.00006 0.00008 0.00000 -0.00007 0.00016 0.00000 -0.00001 -0.00004 0.00006 -0.00006 0.00003 0.00001 -0.00002 -0.00001 0.00006 -0.00006 0.00015 0.00010 0.00002 0.00003 -0.00001 0.00004 -0.00018 0.00008 0.00028 -0.00006 -0.00002 -0.00011 -0.00022 -0.00008 0.00016 0.00005 0.00004 -0.00028 0.00002 0.00000 -0.00004 -0.00009 0.00001 0.00013 -0.00005 0.00012 0.00030 0.00015 -0.00005 0.00014 -0.00005 -0.00009 -0.00013 0.00004 -0.00012 -0.00016 0.00002 -0.00007 0.00001 0.00019 0.00011 -0.00003 0.00014 -0.00024 0.00004 0.00007 -0.00024 0.00032 0.00002 -0.00005 -0.00020 -0.00006 0.00019 0.00009 -0.00000 -0.00005 -0.00002 0.00031 -0.00005 0.00006 -0.00015 0.00008 0.00010 0.00004 0.00007 0.00003 0.00006 0.00014 0.00021 0.00023 0.00001 0.00009 0.00010 -0.00013 -0.00008 -0.00033 -0.00028 -0.00003 0.00001 0.00062 0.00045 0.00070 0.00053 0.00084 0.00066 -0.00014 -0.00012 -0.00032 -0.00031 -0.00038 -0.00037 -0.00019 -0.00017 -0.00012 -0.00036 -0.00034 -0.00030 0.00019 0.00015 0.00013 0.00010 0.00011 0.00008 -0.00018 -0.00014 0.00010 0.00009 0.00062 0.00009 -0.00001 0.00020 0.00010 0.00006 0.00013 0.00008 0.00010 0.00005 -0.00037 -0.00027 0.00002 0.00005 0.00002 -0.00013 -0.00010 -0.00013 0.00012 0.00016 -0.00004 0.00010 0.00014 -0.00005 -0.00006 -0.00011 -0.00007 -0.00004 -0.00008 -0.00005 -0.00028 0.00019 -0.00008 -0.00026 0.00021 -0.00006 -0.00003 -0.00004 0.00012 0.00010 0.00009 0.00014 0.00013 0.00009 0.00014 0.00013 0.00018 0.00002 0.00018 0.00001 -0.00067 -0.00026 -0.00056 -0.00079 -0.00038 -0.00068 -0.00046 -0.00018 0.00002 0.00029 -0.00003 0.00025 0.00013 0.00019 0.00007 0.00013 0.00041 0.00048 0.00005 0.00009 -0.00005 0.00019 0.00023 0.00009 0.00002 0.00001 -0.00001 -0.00001 0.00010 0.00002 -0.00019 -0.00000 0.00001 -0.00017 -0.00021 -0.00000 -0.00014 0.00001 0.00013 0.00000 -0.00010 -0.00008 -0.00000 0.00000 -0.00000 -0.00002 0.00005 0.00000 0.00000 -0.00002 0.00004 0.00004 0.00001 -0.00000 0.00003 -0.00002 0.00000 -0.00000 0.00003 0.00001 -0.00002 0.00002 0.00002 -0.00017 0.00001 0.00001 0.00002 0.00000 -0.00000 -0.00023 0.00002 0.00001 0.00000 0.00003 0.00024 -0.00001 0.00012 -0.00005 0.00009 0.00005 -0.00006 -0.00015 -0.00010 0.00008 0.00020 -0.00013 -0.00002 0.00007 0.00004 0.00006 -0.00010 -0.00011 0.00003 0.00007 0.00006 -0.00000 0.00001 -0.00001 0.00004 -0.00018 0.00005 0.00002 0.00009 -0.00014 -0.00001 0.00006 0.00012 -0.00010 -0.00002 0.00008 0.00006 -0.00002 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-0.00016 -0.00019 -0.00005 -0.00040 -0.00022 0.00003 0.00005 0.00007 0.00004 0.00007 0.00008 0.00004 0.00007 0.00007 0.00007 0.00010 0.00009 -0.00011 -0.00000 -0.00014 -0.00011 -0.00000 -0.00015 -0.00002 0.00021 0.00002 -0.00013 0.00010 -0.00009 0.00019 0.00016 0.00003 0.00001 0.00003 0.00008 0.00010 -0.00004 0.00001 0.00003 -0.00005 0.00009 -0.00003 0.00010 0.00011 0.00025 0.00022 0.00038 0.00052 0.00049 0.00018 0.00017 -0.00002 -0.00003 -0.00003 -0.00004 -0.00002 -0.00016 0.00003 -0.00012 0.00018 0.00004 -0.00006 0.00002 0.00007 -0.00014 -0.00006 -0.00001 0.00013 0.00001 -0.00003 -0.00003 0.00028 0.00004 -0.00051 -0.00000 0.00002 0.00003 0.00007 0.00001 -0.00019 0.00000 -0.00012 -0.00000 0.00002 0.00002 -0.00002 -0.00000 -0.00000 0.00016 -0.00002 -0.00003 -0.00000 0.00017 0.00032 -0.00010 -0.00001 -0.00000 0.00003 -0.00016 0.00000 -0.00003 -0.00000 0.00000 0.00011 0.00000 0.00001 0.00022 0.00000 -0.00001 0.00011 0.00000 0.00000 -0.00004 -0.00002 -0.00001 -0.00000 -0.00000 0.00036 0.00010 0.00020 -0.00008 0.00020 0.00003 -0.00011 -0.00022 -0.00013 -0.00013 0.00052 -0.00019 0.00001 -0.00014 -0.00002 0.00004 -0.00020 -0.00014 0.00023 0.00003 -0.00009 0.00007 0.00007 0.00002 -0.00012 -0.00023 0.00013 0.00002 0.00002 0.00002 -0.00000 0.00004 0.00008 -0.00003 -0.00008 0.00011 0.00008 -0.00004 -0.00003 -0.00005 -0.00024 0.00019 0.00018 0.00005 0.00005 -0.00000 -0.00010 -0.00019 0.00011 0.00050 -0.00017 -0.00005 -0.00013 -0.00039 -0.00002 0.00000 0.00004 0.00001 -0.00028 0.00002 -0.00010 0.00012 0.00003 -0.00002 0.00015 -0.00021 -0.00010 0.00018 0.00007 -0.00003 0.00022 -0.00018 0.00014 0.00004 0.00005 -0.00013 0.00014 -0.00014 0.00020 0.00011 0.00015 0.00010 -0.00000 0.00003 -0.00032 -0.00001 0.00017 -0.00029 0.00026 0.00012 -0.00001 -0.00014 -0.00001 0.00001 -0.00010 -0.00022 0.00006 -0.00021 0.00028 0.00004 0.00017 -0.00002 0.00023 -0.00003 0.00020 0.00017 0.00019 0.00017 0.00012 0.00018 0.00004 -0.00000 0.00006 -0.00008 -0.00025 -0.00016 -0.00053 -0.00044 -0.00002 0.00007 0.00057 0.00053 0.00068 0.00064 0.00062 0.00059 -0.00042 -0.00043 -0.00051 -0.00052 -0.00062 -0.00063 -0.00008 -0.00014 0.00004 -0.00021 -0.00027 -0.00009 0.00031 0.00028 0.00016 0.00013 0.00020 0.00016 -0.00027 -0.00021 0.00015 0.00013 0.00051 0.00042 0.00035 0.00062 -0.00017 -0.00007 -0.00017 -0.00008 -0.00009 0.00000 -0.00076 -0.00049 0.00004 0.00010 0.00009 -0.00009 -0.00003 -0.00005 0.00016 0.00023 0.00003 0.00017 0.00024 0.00004 -0.00017 -0.00011 -0.00021 -0.00015 -0.00009 -0.00020 -0.00031 0.00041 -0.00005 -0.00039 0.00032 -0.00014 0.00016 0.00012 0.00015 0.00010 0.00012 0.00022 0.00023 0.00005 0.00015 0.00016 0.00013 0.00011 0.00014 0.00011 -0.00056 -0.00001 -0.00034 -0.00041 0.00014 -0.00019 -0.00028 -0.00001 -0.00001 0.00026 -0.00006 0.00021 0.00011 0.00003 0.00009 0.00001 0.00060 0.00052 -0.00001 0.00011 0.00002 0.00005 0.00017 0.00008 3.41104 1.82376 1.85738 1.86802 3.30285 1.84723 3.58276 1.82427 1.86987 3.33378 3.53578 1.85146 3.29820 1.83804 3.45637 1.82286 3.51838 3.45527 1.85508 1.84739 1.85203 3.37034 3.42883 1.85937 1.84891 3.25358 3.39218 3.43635 1.84900 1.84990 3.35268 3.46122 1.82316 1.87344 1.86057 1.82381 3.27606 1.86375 1.86275 3.44395 1.82344 1.86790 3.35753 1.85611 1.86237 3.25687 1.85383 1.84686 1.82349 1.86632 3.34362 1.89268 1.70686 1.83404 2.89413 1.84937 2.02356 2.05504 1.94439 1.65723 1.89787 1.83387 1.80754 1.76821 1.86113 1.71930 2.01169 2.16211 2.20359 1.43386 1.69757 1.96122 1.84058 1.82577 1.65902 1.68410 2.88673 1.81970 1.89006 1.85933 1.82912 1.76115 1.65393 1.44328 2.06675 1.93357 2.14000 2.00025 1.85527 1.83709 1.85215 1.93145 1.60223 1.66799 2.77696 1.83291 1.75024 1.70412 2.16551 1.98554 1.50539 1.85802 2.04052 1.87803 1.86209 1.94143 2.24299 1.67860 1.89193 1.80399 2.13886 1.71174 1.69338 1.85682 2.10689 1.91334 2.95816 2.98688 3.01379 3.12657 3.02540 3.07124 3.04076 3.10112 2.99555 3.09863 3.04718 3.07345 3.05223 3.04913 3.16757 3.13176 2.89047 3.00178 2.99722 3.06267 3.03682 3.12013 3.12081 3.03484 3.15502 3.22552 3.26747 3.05714 3.13500 3.12685 3.03082 3.07900 3.15632 3.32476 2.97605 3.13724 3.27846 3.09024 -2.77335 1.68949 1.61190 -0.20844 0.94201 -2.97525 -0.80734 -0.98058 1.38535 -2.72993 -2.23112 2.19024 0.03138 -1.83044 1.95855 0.09673 -0.77431 -2.81671 -2.90064 1.34015 1.59768 -0.44471 2.42300 -2.15126 -1.95905 -0.25013 0.01027 1.71919 0.80038 -1.18864 -3.11597 2.61151 0.62249 -1.30484 -2.85738 1.52920 -0.62024 -2.51685 0.81481 -1.08180 0.19108 2.21003 0.45232 -1.38517 2.64569 0.78851 2.82508 -1.21018 -1.84633 -0.16112 2.01559 -2.58239 -0.18543 1.49978 1.48666 -0.22495 -0.27714 1.86402 -2.24797 1.38928 -2.75275 -0.58155 -0.52390 1.14899 2.89978 -2.35647 -0.68358 1.06721 -0.01014 -1.58919 2.26395 1.93035 0.35129 -2.07876 -2.98390 -0.64601 1.21577 1.33670 -2.60860 -0.74681 -1.37339 0.47309 0.58048 2.42697 0.18518 -1.89017 2.08714 -1.57759 2.63025 0.32437 -2.81494 0.97801 -0.97577 2.81719 0.65927 -3.13917 -0.94064 -1.32030 1.16445 -2.92021 2.82879 0.92262 -1.16289 -3.06906 0.69256 -1.21361 1.26543 -2.47248 -0.95264 1.59265 -3.03419 -0.48891 1.57534 -0.62223 -3.00004 -2.28003 1.80559 -0.57222 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000005 0.001702 0.000347 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.521858e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 2 2 3 3 4 4 4 4 6 6 6 7 10 10 10 12 14 14 14 16 17 17 17 18 19 20 20 20 22 23 23 26 26 26 29 29 29 32 32 32 35 35 35 38 38 41 41 41 13 43 45 10 12 12 29 5 8 27 40 7 8 9 41 11 15 21 13 15 16 30 23 18 19 25 38 32 21 22 37 23 24 25 27 28 34 30 31 39 33 34 36 36 37 44 39 40 42 44 45 1.805 0.9651 0.9829 0.9885 1.7476 0.9775 1.8962 0.9654 0.9895 1.7641 1.871 0.9797 1.7454 0.9726 1.8291 0.9646 1.8618 1.8284 0.9817 0.9776 0.9801 1.7834 1.8145 0.984 0.9784 1.7216 1.7949 1.8185 0.9785 0.9789 1.7741 1.8317 0.9648 0.9914 0.9846 0.9651 1.7336 0.9863 0.9857 1.8223 0.9649 0.9885 1.7767 0.9822 0.9855 1.7235 0.981 0.9773 0.965 0.9876 1.7692 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 43 12 5 5 5 8 8 27 7 7 8 2 2 2 11 11 15 2 2 3 15 15 16 10 18 18 19 21 21 22 16 16 16 22 22 24 27 27 28 3 3 3 30 30 31 19 19 19 33 33 34 36 36 37 18 18 39 7 7 7 42 42 44 1 1 1 3 4 4 4 4 4 4 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 15 17 17 17 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 38 38 38 41 41 41 41 41 41 43 45 45 29 8 27 40 27 40 40 8 9 9 11 15 21 15 21 21 3 13 13 16 30 30 14 19 25 25 22 37 37 22 24 25 24 25 25 28 34 34 30 31 39 31 39 39 33 34 36 34 36 36 37 44 44 39 40 40 42 44 45 44 45 45 108.4368 97.7843 105.087 165.8099 105.9596 115.9475 117.7575 111.413 94.9597 108.71 105.084 103.564 101.319 106.6362 98.5063 115.2727 123.8877 126.2431 82.1524 97.2688 112.3659 105.4531 104.6076 95.0614 96.5051 165.3898 104.2597 108.2913 106.5308 104.801 100.9043 94.7584 82.6955 118.4207 110.7795 122.6087 114.6082 106.3009 105.2605 106.1341 110.6527 91.7906 95.566 159.105 105.0178 100.2871 97.6499 124.068 113.7342 86.2623 106.4598 116.9203 107.6255 106.6907 111.2357 128.5114 96.1759 108.4158 103.3597 122.5531 98.0684 97.0218 106.3893 120.7071 109.6383 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 6 4 1 14 17 17 10 20 17 4 14 26 32 20 29 4 35 1 10 6 4 1 14 17 17 10 20 17 4 14 26 32 20 29 4 35 2 7 8 13 16 18 19 21 22 25 27 30 34 36 37 39 40 44 45 2 7 8 13 16 18 19 21 22 25 27 30 34 36 37 39 40 44 12 41 6 12 23 38 32 20 23 23 26 29 32 35 35 38 38 41 41 12 41 6 12 23 38 32 20 23 23 26 29 32 35 35 38 38 41 17 3 14 4 4 1 2 1 3 1 10 2 1 4 1 6 1 3 2 17 3 14 4 4 1 2 1 3 1 10 2 1 4 1 6 1 3 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 169.4957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.1257 172.6738 179.141 173.3298 175.9792 174.2145 177.6787 171.6292 177.5463 174.5822 176.1041 174.8689 174.6958 181.4798 179.4307 165.6118 171.9879 171.746 175.4781 173.9875 178.7868 178.7942 173.8763 180.7699 184.8167 187.2127 175.1609 179.6277 179.1679 173.6495 176.4258 180.8274 190.4926 170.5052 179.7519 187.8288 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 43 43 45 45 13 13 13 43 43 43 5 5 27 27 40 40 5 5 8 8 40 40 5 5 8 8 27 27 8 8 8 9 9 9 11 11 15 15 21 21 29 29 12 12 12 2 11 21 2 2 11 11 15 15 16 30 15 15 15 30 30 30 15 15 15 16 16 16 18 18 18 19 19 19 18 18 18 25 25 25 19 19 25 25 21 21 21 37 37 37 21 21 22 22 27 27 27 28 28 28 3 3 30 30 31 31 19 19 33 33 34 34 36 36 36 37 37 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 3 3 3 3 3 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 26 26 26 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 35 35 12 12 12 12 41 41 41 41 41 41 6 6 6 6 6 6 26 26 26 26 26 26 38 38 38 38 38 38 41 41 41 41 41 41 12 12 12 12 12 12 12 12 29 29 29 15 15 15 20 20 20 20 20 20 15 15 23 23 23 23 23 23 29 29 29 29 29 29 23 23 23 23 23 23 32 32 32 32 32 32 38 38 38 38 23 23 23 23 23 23 35 35 35 35 32 32 32 32 32 32 38 38 38 38 38 38 35 35 35 35 35 35 41 41 41 41 41 2 3 2 3 7 42 44 7 42 44 7 9 7 9 7 9 28 34 28 34 28 34 18 39 18 39 18 39 42 44 45 42 44 45 3 13 3 13 3 13 2 13 30 31 39 14 14 14 22 37 22 37 22 37 10 10 22 24 25 22 24 25 3 31 39 3 31 39 16 22 24 16 22 24 33 34 36 33 34 36 39 40 39 40 16 24 25 16 24 25 36 44 36 44 19 33 36 19 33 36 18 40 18 40 18 40 37 44 37 44 37 44 7 42 45 7 42 -158.9129 96.7908 92.3441 -11.9522 53.9665 -170.4794 -46.2595 -56.183 79.3711 -156.409 -127.8198 125.5003 1.8282 -104.8516 112.2181 5.5382 -44.3978 -161.4162 -166.2332 76.7484 91.5046 -25.5137 138.8516 -123.2338 -112.2163 -14.3017 0.6238 98.5384 45.8631 -68.0962 -178.5345 149.6406 35.6813 -74.757 -163.7336 87.6007 -35.5464 -144.2121 46.6737 -61.992 10.9635 126.6375 25.9072 -79.3718 151.5578 45.1545 161.8448 -69.3738 -105.7773 -9.2274 115.4942 -147.9558 -10.6192 85.9308 85.223 -12.8606 -15.8817 106.7942 -128.8042 79.605 -157.7192 -33.3175 -30.0265 65.8192 166.1434 -135.0257 -39.18 61.1442 -0.5713 -91.0477 129.7268 110.6091 20.1327 -119.0928 -170.9474 -37.0371 69.6618 76.6097 -149.48 -42.7811 -78.6989 27.0993 33.2509 139.0492 10.6031 -108.3112 119.5711 -90.3922 150.6935 18.5758 -161.292 56.0298 -55.9155 161.4063 37.8057 -179.8607 -53.8753 -75.6238 66.7098 -167.3049 162.0935 52.8626 -66.628 -175.859 39.6839 -69.5471 72.4971 -141.6645 -54.5872 91.2512 -173.8804 -28.0419 90.2607 -35.6572 -171.8905 -130.6393 103.4428 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0485378064 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8185,3.8543,1.2102;-1.658,3.2796,.0048;-.0049,2.6112,-1.027;2.7108,-2.1429,-1.3542;3.3717,-2.4405,-1.9876;3.2253,.4477,-.9264;2.9768,.6934,-.0099;2.9246,-1.1927,-1.1737;2.5619,.8797,-1.4752;-2.5531,3.0124,.3309;-3.0516,3.826,.4502;-.1305,3.5165,-.6943;.5519,3.6329,.002;-2.9543,1.0325,-1.6689;-2.9651,1.7796,-1.0447;-3.1885,.2594,-1.1165;-1.5753,-2.9563,-.5548;-.9882,-2.5896,-1.2538;-1.0154,-2.9563,.2445;-2.4311,.7525,1.9639;-2.5151,1.5922,1.4731;-2.8528,.0925,1.383;-3.3744,-1.0908,.0428;-4.235,-1.5201,.0623;-2.7181,-1.7995,-.1901;2.5304,-3.6365,.8993;2.661,-3.108,.0812;2.3453,-4.5249,.581;-.229,.734,-1.4823;-1.2023,.8217,-1.604;-.1234,.4453,-.5502;.1425,-2.6867,1.6055;-.0639,-2.9693,2.5015;1.0343,-3.0621,1.3942;.0343,-.0011,1.177;.0826,-.968,1.3463;-.8294,.3001,1.5501;.1217,-1.8635,-2.4144;-.0085,-.9229,-2.1807;1.0209,-2.0537,-2.0873;2.3373,1.2027,1.5559;2.7788,.8746,2.3446;2.557,4.1635,.6769;1.4539,.7529,1.5224;2.0383,2.9189,1.4058; 0.000000 3.724110 0.000000 3.142445 2.060113 0.000000 6.583226 7.094892 5.484838 0.000000 7.229304 7.873213 6.151713 0.962561 0.000000 4.260165 5.721324 3.889070 2.675650 3.080485 0.000000 3.580695 5.307540 3.688182 3.150040 3.726771 0.980896 0.000000 5.690198 6.510783 4.803381 0.990560 1.555446 1.685978 2.216894 0.000000 4.075820 5.075194 3.128486 3.028657 3.455698 0.963240 1.534241 2.125320 0.000000 4.537887 0.989421 2.915121 7.558130 8.379288 6.445784 6.006101 7.067600 5.828663 0.000000 4.929102 1.561740 3.597240 8.490537 9.298959 7.259987 6.809278 7.971114 6.625647 0.961620 0.000000 2.745843 1.696486 0.972623 6.366861 7.030168 4.553279 4.253598 5.633742 3.848549 2.678441 3.152549 0.000000 1.764314 2.237965 1.553319 6.313467 6.985387 4.260771 3.810572 5.504333 3.715142 3.183422 3.636418 0.981897 0.000000 6.247475 3.087304 3.406314 6.501937 7.223626 6.251419 6.168042 6.305312 5.521654 2.842597 3.507696 3.885060 4.674127 0.000000 5.680816 2.249468 3.074830 6.906420 7.671638 6.333207 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0.3091372 0.2561613 0.1928931 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 520 519 519 520 520 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= 8.25D-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= 523 523 523 523 523 MxSgAt= 45 MxSgA2= 45. 1 -2.18073121e+00 1.10823906e+00 -2.06799596e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 1 1 -0.002050470 0.001812806 0.001145417 0.000906694 0.000808134 -0.000197601 0.000063300 -0.004164042 -0.001627997 -0.002073207 -0.001150680 0.000708591 0.002118928 -0.001186775 -0.001937609 0.002239389 -0.000466390 -0.000852502 -0.000828929 0.001053661 0.002641311 0.000347178 0.000689135 -0.000097890 -0.001978754 0.001582907 -0.002064573 -0.001043336 -0.002980652 -0.000028639 -0.001795736 0.002371865 0.000630301 -0.000772659 0.002268690 -0.001048258 0.001223536 0.000598510 0.000846693 -0.000507814 0.000552723 -0.002867698 0.000016659 0.002617357 0.002306784 -0.000559054 -0.002280247 0.001483589 -0.001767254 -0.001853396 -0.001144963 0.001042376 0.000438491 -0.001305446 0.001961784 -0.000015636 0.002631392 -0.000452905 0.000010909 0.002835123 -0.000369631 0.002724930 -0.001494277 -0.001552461 -0.002334093 -0.002227952 0.000610733 0.002749802 0.001213314 -0.002681230 -0.001126316 0.000095130 0.000055196 -0.000567628 -0.000196483 0.001340771 0.000344901 0.002576520 0.000630663 0.002351805 -0.002700857 -0.000095066 -0.004401385 -0.000319493 0.001542381 0.001257991 -0.001675947 -0.000334090 0.000477232 -0.000102456 0.000486685 -0.000520272 0.001847093 -0.001388932 0.000691774 -0.001276379 -0.000950263 -0.000862219 0.003014175 0.000584098 -0.000263261 0.000163998 0.000148786 0.000574369 -0.000830860 -0.000228828 -0.000945783 0.000176122 0.000268844 -0.000246423 -0.000224236 -0.001622935 -0.002335734 -0.002290904 -0.000464320 0.003540995 0.000731310 0.003019313 -0.000860027 0.000809400 0.001144392 0.001917245 -0.001509433 0.001884701 -0.000932217 0.002955890 0.002616674 0.002293643 -0.001433243 -0.001426379 -0.001076088 -0.000177989 0.000691172 -0.003160613 0.000821531 0.004401385 0.001623756 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1147.22870219667 -1147.22870714167 -0.000004944999 -1147.22870716807 -0.000000026405 -1147.22870719115 -0.000000023074 -1147.22870719314 -0.000000001997 -1147.22870719306 0.000000000081 -1147.22870719 6 1.143320730975e+03 -5.611319867622e+03 1.871077364046e+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) PT47646.900S Thu Jul 18 20:50:55 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 -0.744158 0.420918 0.374399 -0.780749 0.332818 -0.697714 0.408167 0.451468 0.307174 -0.783469 0.353789 -0.798783 0.424873 -0.761006 0.357542 0.402481 -0.773027 0.405378 0.380279 -0.736569 0.388394 0.369214 -0.788137 0.345922 0.419393 -0.731429 0.419993 0.312520 -0.884387 0.453282 0.414942 -0.810846 0.339078 0.463316 -0.890256 0.464825 0.436441 -0.803662 0.409128 0.389852 -0.786208 0.336673 0.311469 0.445324 0.431348 -0.00000 -19.13019 -19.12945 -19.12923 -19.12677 -19.12616 -19.12512 -19.12277 -19.11984 -19.11904 -19.11845 -19.11353 -19.11332 -19.11324 -19.11179 -19.11148 -1.03024 -1.02409 -1.02274 -1.02070 -1.01644 -1.01372 -1.01114 -1.00687 -1.00606 -1.00374 -1.00015 -0.99690 -0.99173 -0.98976 -0.98708 -0.54516 -0.54276 -0.54224 -0.53829 -0.53656 -0.53506 -0.53355 -0.53164 -0.52965 -0.52776 -0.52530 -0.52336 -0.52009 -0.51823 -0.51481 -0.44528 -0.44164 -0.43255 -0.42546 -0.41883 -0.41091 -0.40726 -0.39753 -0.39556 -0.39102 -0.38912 -0.38505 -0.37798 -0.37327 -0.36303 -0.33225 -0.33127 -0.32936 -0.32838 -0.32523 -0.32369 -0.32264 -0.32240 -0.32193 -0.31922 -0.31711 -0.31473 -0.31414 -0.31271 -0.31166 -0.00125 0.02509 0.02980 0.04393 0.05384 0.06393 0.06899 0.07469 0.08183 0.09020 0.09727 0.10175 0.11149 0.11515 0.11686 0.11925 0.12639 0.13189 0.13727 0.13963 0.14017 0.15004 0.15234 0.15657 0.15876 0.16899 0.17096 0.17694 0.17884 0.18177 0.18693 0.18799 0.19181 0.19713 0.20059 0.20489 0.20945 0.21145 0.21443 0.21930 0.22072 0.22735 0.23139 0.23631 0.24213 0.24417 0.25005 0.25080 0.25377 0.25714 0.26101 0.26200 0.26753 0.27153 0.27437 0.27690 0.27945 0.28121 0.28559 0.28836 0.29269 0.29325 0.29604 0.29750 0.30052 0.30387 0.30517 0.30922 0.31796 0.32563 0.34010 0.34958 0.35290 0.35591 0.37355 0.37920 0.39942 0.41416 0.41739 0.43093 0.44848 0.45970 0.46276 0.46781 0.47709 0.49567 0.50559 0.51121 0.51667 0.52466 0.52781 0.53192 0.53850 0.54470 0.55367 0.55551 0.56913 0.58001 0.58291 0.58567 0.58712 0.59348 0.60256 0.60694 0.61362 0.61727 0.62673 0.63568 0.63955 0.64863 0.65133 0.66210 0.67963 0.68100 0.69420 0.69912 0.71133 0.71963 0.72734 0.76955 0.93985 0.95306 0.95992 0.96079 0.96786 0.97765 0.98965 0.99704 1.00152 1.00473 1.00892 1.01324 1.01831 1.02674 1.03065 1.04511 1.05112 1.05365 1.05831 1.06102 1.06738 1.06990 1.07455 1.08200 1.09012 1.09122 1.09794 1.10201 1.10818 1.10895 1.11158 1.11726 1.12524 1.12714 1.13404 1.14051 1.14795 1.15037 1.15711 1.15986 1.16887 1.18209 1.19694 1.20569 1.23680 1.24048 1.24371 1.26056 1.27008 1.28107 1.28196 1.28968 1.29882 1.30389 1.30558 1.30925 1.31927 1.32719 1.32919 1.34149 1.35087 1.35436 1.36426 1.36873 1.37877 1.38869 1.39212 1.39623 1.40725 1.41311 1.42668 1.43409 1.44045 1.45239 1.45602 1.46306 1.47115 1.47394 1.49207 1.49700 1.51032 1.51458 1.53010 1.53276 1.54174 1.55120 1.55700 1.57129 1.57580 1.58971 1.59962 1.60118 1.61121 1.62342 1.62718 1.63529 1.65423 1.66259 1.66651 1.67710 1.68429 1.69300 1.69966 1.71395 1.72569 1.73131 1.74220 1.74823 1.75725 1.76654 1.77472 1.78154 1.80063 1.80583 1.81648 1.83357 1.84360 1.85661 1.87422 1.89452 2.02535 2.02797 2.04579 2.05139 2.05597 2.05973 2.06984 2.16308 2.18890 2.21514 2.24080 2.26921 2.28883 2.30029 2.30821 2.33896 2.34180 2.34877 2.36082 2.36908 2.37528 2.37905 2.38136 2.40049 2.41356 2.44567 2.45013 2.45591 2.47181 2.51976 2.53735 2.56258 2.56929 2.57809 2.58940 2.60743 2.62061 2.68664 2.69939 2.69998 2.70262 2.71776 2.72551 2.73530 2.74390 2.74964 2.75625 2.76769 2.77437 2.77983 2.79567 2.79860 2.81524 2.83019 2.83635 2.84757 2.86237 2.90334 2.92214 2.96518 3.07251 3.08098 3.08327 3.08682 3.08954 3.08991 3.09580 3.10095 3.10599 3.10757 3.11145 3.12001 3.12150 3.12373 3.12867 3.13529 3.14564 3.15238 3.15397 3.15762 3.16117 3.16556 3.17279 3.17651 3.18165 3.19358 3.19952 3.21241 3.21716 3.22422 3.30179 3.30697 3.30996 3.31294 3.31553 3.32130 3.32298 3.32545 3.33382 3.34151 3.34860 3.36382 3.37837 3.38666 3.41208 3.68482 3.69880 3.69963 3.70632 3.72393 3.72866 3.73099 3.74020 3.74185 3.74972 3.75761 3.76221 3.76860 3.78953 3.84452 3.90306 3.91595 3.91810 3.92303 3.92858 3.93202 3.93317 3.94069 3.94493 3.94846 3.96242 3.96963 3.97738 3.99920 4.04940 4.99574 5.00587 5.01318 5.01943 5.02929 5.03068 5.04383 5.04421 5.04681 5.06108 5.06792 5.07132 5.08194 5.14707 5.24613 5.37444 5.38657 5.41299 5.42043 5.42937 5.43270 5.44784 5.45081 5.46209 5.47054 5.47481 5.51196 5.52691 5.55122 5.58062 5.65384 5.65841 5.66375 5.66735 5.67245 5.67463 5.68009 5.68507 5.70843 5.72802 5.75874 5.77975 5.79571 5.80840 5.82090 49.87892 49.88025 49.89614 49.90042 49.91251 49.91935 49.92448 49.92648 49.92774 49.94518 49.95581 49.96439 49.96512 49.97013 50.00401 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 -0.743266 0.409024 0.362110 -0.765826 0.340064 -0.707219 0.383998 0.428949 0.330919 -0.773748 0.360733 -0.789556 0.419815 -0.750550 0.360392 0.391048 -0.776058 0.400137 0.389237 -0.756634 0.389272 0.382093 -0.774232 0.351975 0.406303 -0.744420 0.417599 0.325037 -0.892773 0.475812 0.431243 -0.790787 0.343769 0.438372 -0.887657 0.467027 0.427379 -0.780000 0.393191 0.375092 -0.745147 0.336853 0.315664 0.405490 0.419274 -0.00000 -2.63297111e+00 9.74977492e-01 -2.33534592e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.6923 2.4781 -5.9359 9.2824 -78.4007 -99.3622 -116.7988 -12.8377 5.8419 8.5899 19.7865 -1.1750 -18.6115 -12.8377 5.8419 8.5899 -107.6999 17.7469 -56.6791 11.2202 4.2568 -12.9550 -78.2829 20.2868 -39.1182 -22.1099 -2155.0225 -2112.6010 -1273.9629 -132.8837 -92.2967 -160.1551 42.9847 111.0189 63.8751 -1164.1211 -803.3133 -735.0810 156.8122 59.6808 6.8683 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1147.2287072 7.127E-9 1.096E-5 12.7654618,2.5411988,-15.3066606,-10.3889146,-2.3599979,-6.3019571 C01 [X(H30O15)] 2.1179886 -1.878727 2.3068307 -0.000019086 -0.000002716 0.000007072 -0.000003446 0.000000607 0.000010538 -0.000000422 -0.000007014 0.000004199 -0.000019350 -0.000005695 0.000003364 -0.000001806 -0.000005159 0.000000068 0.000008029 -0.000008555 -0.000007362 0.000009060 -0.000013729 0.000003677 0.000009258 0.000015792 0.000022183 -0.000005496 0.000008637 0.000001986 0.000003793 -0.000008188 -0.000003518 -0.000009764 -0.000000782 -0.000006656 0.000002932 0.000005291 -0.000011988 0.000001367 0.000001800 0.000006060 -0.000013048 0.000003602 -0.000000951 0.000004021 0.000017357 -0.000013339 0.000016452 0.000009954 0.000000806 -0.000001467 -0.000002000 -0.000017666 0.000005597 -0.000000064 -0.000007936 -0.000015090 0.000016806 0.000005440 0.000005100 -0.000012953 -0.000005942 0.000000832 0.000007920 -0.000005616 -0.000003700 0.000010262 -0.000008442 -0.000006508 -0.000003901 -0.000002340 -0.000000441 -0.000008227 -0.000011901 0.000001170 -0.000008761 0.000012277 0.000006622 -0.000005131 0.000039924 -0.000003679 0.000013723 -0.000020022 0.000003963 -0.000006668 -0.000010596 0.000018908 0.000003148 0.000009996 -0.000007241 -0.000018246 -0.000005052 -0.000002700 -0.000003792 0.000002361 -0.000010857 -0.000022735 -0.000007636 -0.000000307 -0.000002338 0.000005332 0.000005674 0.000020911 0.000004345 -0.000014632 0.000013418 -0.000004000 0.000022324 0.000001461 -0.000005955 0.000001396 0.000005446 -0.000000592 -0.000001896 -0.000018818 -0.000006088 -0.000005939 0.000021846 0.000008446 0.000031207 0.000003104 -0.000005249 0.000017925 -0.000008235 -0.000012701 0.000000277 -0.000010075 0.000006234 0.000007203 -0.000001387 0.000003522 -0.000033755 -0.000011475 0.000021426 -0.000002481 0.000015561 0.000002289 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:1.9879,3.7727,1.2815;-1.5609,3.3278,-.0054;.1231,2.475,-.9429;2.7904,-2.1027,-1.4821;3.5117,-2.3458,-2.0758;2.6875,.6115,-1.2114;2.6911,.7698,-.2445;2.8346,-1.1186,-1.389;1.758,.7508,-1.4619;-2.479,3.1054,.2861;-2.942,3.9435,.4035;.0467,3.4148,-.6852;.7352,3.5549,.0004;-2.8873,1.1296,-1.6821;-2.8959,1.8657,-1.039;-3.1789,.3482,-1.1674;-1.5719,-2.9589,-.4964;-.9721,-2.627,-1.2023;-1.0149,-2.9692,.3079;-2.6334,.7861,1.8509;-2.622,1.6318,1.359;-3.0214,.1391,1.2271;-3.4715,-1.0695,-.0735;-4.3327,-1.5034,-.1045;-2.7968,-1.779,-.2291;2.707,-3.2902,.9923;2.7848,-2.8989,.0922;2.8837,-4.2319,.8761;-.1864,.6475,-1.3429;-1.1363,.8204,-1.544;-.1752,.3413,-.406;.1314,-2.799,1.7093;-.0379,-3.1504,2.5919;1.0662,-3.0329,1.4893;-.0781,-.0791,1.3163;-.0492,-1.0447,1.4937;-.9633,.2369,1.6128;.1308,-1.9117,-2.4245;.0222,-.9814,-2.133;1.0508,-2.1221,-2.1707;2.3578,1.0643,1.5297;2.8812,.6574,2.2308;2.7813,4.1404,.8732;1.4627,.6491,1.5734;2.1932,2.823,1.4298; Gaussian 16 GINC-HORCAJUELO LAMSABHI Optimization 15-agua/ CONF335 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:1.9879,3.7727,1.2815;-1.5609,3.3278,-.0054;.1231,2.475,-.9429;2.7904,-2.1027,-1.4821;3.5117,-2.3458,-2.0758;2.6875,.6115,-1.2114;2.6911,.7698,-.2445;2.8346,-1.1186,-1.389;1.758,.7508,-1.4619;-2.479,3.1054,.2861;-2.942,3.9435,.4035;.0467,3.4148,-.6852;.7352,3.5549,.0004;-2.8873,1.1296,-1.6821;-2.8959,1.8657,-1.039;-3.1789,.3482,-1.1674;-1.5719,-2.9589,-.4964;-.9721,-2.627,-1.2023;-1.0149,-2.9692,.3079;-2.6334,.7861,1.8509;-2.622,1.6318,1.359;-3.0214,.1391,1.2271;-3.4716,-1.0695,-.0735;-4.3327,-1.5034,-.1045;-2.7968,-1.779,-.2291;2.707,-3.2902,.9923;2.7847,-2.8989,.0922;2.8837,-4.2319,.8761;-.1864,.6475,-1.3429;-1.1363,.8204,-1.544;-.1752,.3413,-.406;.1314,-2.799,1.7093;-.0379,-3.1504,2.5919;1.0662,-3.0329,1.4893;-.0781,-.0791,1.3163;-.0492,-1.0447,1.4937;-.9633,.2369,1.6128;.1308,-1.9117,-2.4245;.0222,-.9814,-2.133;1.0508,-2.1221,-2.1707;2.3578,1.0643,1.5297;2.8812,.6574,2.2308;2.7813,4.1404,.8732;1.4627,.6491,1.5734;2.1932,2.823,1.4298; Optimization 15-agua/ CONF335 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/CONF335/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 2 2 3 3 4 4 4 4 6 6 6 7 10 10 10 12 14 14 14 16 17 17 17 18 19 20 20 20 22 23 23 26 26 26 29 29 29 32 32 32 35 35 35 38 38 41 41 41 13 43 45 10 12 12 29 5 8 27 40 7 8 9 41 11 15 21 13 15 16 30 23 18 19 25 38 32 21 22 37 23 24 25 27 28 34 30 31 39 33 34 36 36 37 44 39 40 42 44 45 1.805 0.9651 0.9829 0.9885 1.7476 0.9775 1.8962 0.9654 0.9895 1.7641 1.871 0.9797 1.7454 0.9726 1.8291 0.9646 1.8618 1.8284 0.9817 0.9776 0.9801 1.7834 1.8145 0.984 0.9784 1.7216 1.7949 1.8185 0.9785 0.9789 1.7741 1.8317 0.9648 0.9914 0.9846 0.9651 1.7336 0.9863 0.9857 1.8223 0.9649 0.9885 1.7767 0.9822 0.9855 1.7235 0.981 0.9773 0.965 0.9876 1.7692 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 13 43 12 5 5 5 8 8 27 7 7 8 2 2 2 11 11 15 2 2 3 15 15 16 10 18 18 19 21 21 22 16 16 16 22 22 24 27 27 28 3 3 3 30 30 31 19 19 19 33 33 34 36 36 37 18 18 39 7 7 7 42 42 44 1 1 1 3 4 4 4 4 4 4 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 15 17 17 17 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 38 38 38 41 41 41 41 41 41 43 45 45 29 8 27 40 27 40 40 8 9 9 11 15 21 15 21 21 3 13 13 16 30 30 14 19 25 25 22 37 37 22 24 25 24 25 25 28 34 34 30 31 39 31 39 39 33 34 36 34 36 36 37 44 44 39 40 40 42 44 45 44 45 45 108.4368 97.7843 105.087 165.8099 105.9596 115.9475 117.7575 111.413 94.9597 108.71 105.084 103.564 101.319 106.6362 98.5063 115.2727 123.8877 126.2431 82.1524 97.2688 112.3659 105.4531 104.6076 95.0614 96.5051 165.3898 104.2597 108.2913 106.5308 104.801 100.9043 94.7584 82.6955 118.4207 110.7795 122.6087 114.6082 106.3009 105.2605 106.1341 110.6527 91.7906 95.566 159.105 105.0178 100.2871 97.6499 124.068 113.7342 86.2623 106.4598 116.9203 107.6255 106.6907 111.2357 128.5114 96.1759 108.4158 103.3597 122.5531 98.0684 97.0218 106.3893 120.7071 109.6383 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 10 6 4 1 14 17 17 10 20 17 4 14 26 32 20 29 4 35 1 10 6 4 1 14 17 17 10 20 17 4 14 26 32 20 29 4 35 1 2 7 8 13 16 18 19 21 22 25 27 30 34 36 37 39 40 44 45 2 7 8 13 16 18 19 21 22 25 27 30 34 36 37 39 40 44 45 12 41 6 12 23 38 32 20 23 23 26 29 32 35 35 38 38 41 41 12 41 6 12 23 38 32 20 23 23 26 29 32 35 35 38 38 41 41 17 3 14 4 4 1 2 1 3 1 10 2 1 4 1 6 1 3 2 17 3 14 4 4 1 2 1 3 1 10 2 1 4 1 6 1 3 2 -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 -2 169.4957 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.1257 172.6738 179.141 173.3298 175.9792 174.2145 177.6787 171.6292 177.5463 174.5822 176.1041 174.8689 174.6958 181.4798 179.4307 165.6118 171.9879 171.746 175.4781 173.9875 178.7868 178.7942 173.8763 180.7699 184.8167 187.2127 175.1609 179.6277 179.1679 173.6495 176.4258 180.8274 190.4926 170.5052 179.7519 187.8288 177.059 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 43 43 45 45 13 13 13 43 43 43 5 5 27 27 40 40 5 5 8 8 40 40 5 5 8 8 27 27 8 8 8 9 9 9 11 11 15 15 21 21 29 29 12 12 12 2 11 21 2 2 11 11 15 15 16 30 15 15 15 30 30 30 15 15 15 16 16 16 18 18 18 19 19 19 18 18 18 25 25 25 19 19 25 25 21 21 21 37 37 37 21 21 22 22 27 27 27 28 28 28 3 3 30 30 31 31 19 19 33 33 34 34 36 36 36 37 37 37 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 3 3 3 3 3 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 26 26 26 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 12 12 12 12 41 41 41 41 41 41 6 6 6 6 6 6 26 26 26 26 26 26 38 38 38 38 38 38 41 41 41 41 41 41 12 12 12 12 12 12 12 12 29 29 29 15 15 15 20 20 20 20 20 20 15 15 23 23 23 23 23 23 29 29 29 29 29 29 23 23 23 23 23 23 32 32 32 32 32 32 38 38 38 38 23 23 23 23 23 23 35 35 35 35 32 32 32 32 32 32 38 38 38 38 38 38 35 35 35 35 35 35 41 41 41 41 41 41 2 3 2 3 7 42 44 7 42 44 7 9 7 9 7 9 28 34 28 34 28 34 18 39 18 39 18 39 42 44 45 42 44 45 3 13 3 13 3 13 2 13 30 31 39 14 14 14 22 37 22 37 22 37 10 10 22 24 25 22 24 25 3 31 39 3 31 39 16 22 24 16 22 24 33 34 36 33 34 36 39 40 39 40 16 24 25 16 24 25 36 44 36 44 19 33 36 19 33 36 18 40 18 40 18 40 37 44 37 44 37 44 7 42 45 7 42 45 -158.9129 96.7908 92.3441 -11.9522 53.9665 -170.4794 -46.2595 -56.183 79.3711 -156.409 -127.8198 125.5003 1.8282 -104.8516 112.2181 5.5382 -44.3978 -161.4162 -166.2332 76.7484 91.5046 -25.5137 138.8516 -123.2338 -112.2163 -14.3017 0.6238 98.5384 45.8631 -68.0962 -178.5345 149.6406 35.6813 -74.757 -163.7336 87.6007 -35.5464 -144.2121 46.6737 -61.992 10.9635 126.6375 25.9072 -79.3718 151.5578 45.1545 161.8448 -69.3738 -105.7773 -9.2274 115.4942 -147.9558 -10.6192 85.9308 85.223 -12.8606 -15.8817 106.7942 -128.8042 79.605 -157.7192 -33.3175 -30.0265 65.8192 166.1434 -135.0257 -39.18 61.1442 -0.5713 -91.0477 129.7268 110.6091 20.1327 -119.0928 -170.9474 -37.0371 69.6618 76.6097 -149.48 -42.7811 -78.6989 27.0993 33.2509 139.0492 10.6031 -108.3112 119.5711 -90.3922 150.6935 18.5758 -161.292 56.0298 -55.9155 161.4063 37.8057 -179.8607 -53.8753 -75.6238 66.7098 -167.3049 162.0935 52.8626 -66.628 -175.859 39.6839 -69.5471 72.4971 -141.6645 -54.5872 91.2512 -173.8804 -28.0419 90.2607 -35.6572 -171.8905 -130.6393 103.4428 -32.7906 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00022 0.00028 0.00030 0.00065 0.00072 0.00103 0.00109 0.00129 0.00143 0.00158 0.00159 0.00169 0.00198 0.00222 0.00238 0.00260 0.00306 0.00313 0.00319 0.00342 0.00391 0.00427 0.00459 0.00480 0.00507 0.00532 0.00551 0.00577 0.00603 0.00625 0.00635 0.00678 0.00699 0.00730 0.00770 0.00795 0.00801 0.00853 0.00863 0.00893 0.00909 0.00930 0.00965 0.00976 0.00994 0.01033 0.01054 0.01090 0.01099 0.01127 0.01140 0.01203 0.01238 0.01252 0.01296 0.01301 0.01320 0.01366 0.01378 0.01404 0.01411 0.01441 0.01464 0.01487 0.01554 0.01565 0.01596 0.01633 0.01669 0.01710 0.01758 0.01779 0.01822 0.01861 0.01878 0.01922 0.01958 0.02040 0.02142 0.02311 0.02642 0.03356 0.03606 0.03914 0.04193 0.04412 0.04510 0.04538 0.04607 0.04906 0.05056 0.05355 0.05493 0.05620 0.05979 0.06289 0.06450 0.06547 0.08957 0.34197 0.35177 0.38119 0.38202 0.40245 0.40847 0.41356 0.41598 0.42334 0.42482 0.43300 0.43948 0.44607 0.44756 0.44943 0.45516 0.46046 0.46289 0.46546 0.47174 0.47466 0.47722 0.48546 0.52641 0.52648 0.52658 0.52802 0.52812 0.52817 0.52897 Angle between quadratic step and forces= 71.02 degrees. 1 2 3 0.00296576 0.00000724 0.00000000 0.00000467 0.00000162 0.00000162 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 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 3.41091 1.82375 1.85742 1.86805 3.30257 1.84719 3.58327 1.82428 1.86985 3.33375 3.53571 1.85145 3.29840 1.83804 3.45649 1.82286 3.51836 3.45525 1.85510 1.84739 1.85203 3.37017 3.42885 1.85940 1.84892 3.25341 3.39187 3.43645 1.84902 1.84990 3.35265 3.46138 1.82316 1.87347 1.86057 1.82381 3.27594 1.86375 1.86274 3.44373 1.82344 1.86791 3.35742 1.85611 1.86237 3.25691 1.85385 1.84686 1.82350 1.86633 3.34326 1.89258 1.70666 1.83411 2.89393 1.84934 2.02367 2.05526 1.94452 1.65736 1.89735 1.83406 1.80753 1.76835 1.86115 1.71926 2.01189 2.16225 2.20336 1.43383 1.69766 1.96115 1.84050 1.82575 1.65914 1.68433 2.88660 1.81967 1.89004 1.85931 1.82912 1.76111 1.65385 1.44331 2.06683 1.93347 2.13993 2.00029 1.85530 1.83714 1.85239 1.93125 1.60205 1.66794 2.77691 1.83291 1.75034 1.70431 2.16539 1.98504 1.50556 1.85807 2.04064 1.87842 1.86210 1.94143 2.24295 1.67859 1.89221 1.80397 2.13895 1.71162 1.69335 1.85684 2.10674 1.91355 2.95826 2.98671 3.01373 3.12660 3.02518 3.07142 3.04062 3.10108 2.99550 3.09877 3.04703 3.07360 3.05204 3.04902 3.16742 3.13166 2.89047 3.00176 2.99753 3.06267 3.03665 3.12042 3.12055 3.03471 3.15503 3.22566 3.26748 3.05713 3.13509 3.12707 3.03076 3.07921 3.15603 3.32472 2.97588 3.13726 3.27823 3.09026 -2.77355 1.68932 1.61171 -0.20861 0.94189 -2.97543 -0.80738 -0.98058 1.38529 -2.72985 -2.23088 2.19039 0.03191 -1.83001 1.95857 0.09666 -0.77489 -2.81724 -2.90132 1.33951 1.59706 -0.44530 2.42342 -2.15084 -1.95854 -0.24961 0.01089 1.71982 0.80046 -1.18850 -3.11601 2.61172 0.62276 -1.30476 -2.85769 1.52892 -0.62040 -2.51698 0.81461 -1.08196 0.19135 2.21024 0.45217 -1.38530 2.64518 0.78809 2.82473 -1.21080 -1.84616 -0.16105 2.01575 -2.58232 -0.18534 1.49977 1.48742 -0.22446 -0.27719 1.86391 -2.24806 1.38937 -2.75272 -0.58150 -0.52406 1.14876 2.89975 -2.35664 -0.68382 1.06717 -0.00997 -1.58908 2.26416 1.93049 0.35138 -2.07856 -2.98360 -0.64642 1.21583 1.33709 -2.60892 -0.74667 -1.37356 0.47297 0.58034 2.42687 0.18506 -1.89039 2.08691 -1.57764 2.63010 0.32421 -2.81508 0.97790 -0.97591 2.81707 0.65983 -3.13916 -0.94030 -1.31988 1.16431 -2.92002 2.82907 0.92263 -1.16288 -3.06932 0.69261 -1.21383 1.26531 -2.47251 -0.95273 1.59263 -3.03479 -0.48942 1.57535 -0.62234 -3.00006 -2.28009 1.80542 -0.57230 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00002 0.00002 0.00001 0.00001 0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.18630 1.49943 1.48232 -0.22889 -0.27694 1.86544 -2.24733 1.38953 -2.75128 -0.58087 -0.52263 1.14982 2.90098 -2.35521 -0.68276 1.06840 -0.01094 -1.58903 2.26251 1.92987 0.35178 -2.07986 -2.98527 -0.64271 1.21644 1.33455 -2.60608 -0.74693 -1.37333 0.47279 0.58071 2.42684 0.18546 -1.88960 2.08690 -1.57782 2.63031 0.32362 -2.81526 0.97892 -0.97600 2.81818 0.65231 3.14140 -0.94609 -1.32643 1.16266 -2.92483 2.82793 0.92232 -1.16337 -3.06899 0.69208 -1.21353 1.26559 -2.47244 -0.95243 1.59273 -3.03145 -0.48629 1.57637 -0.62090 -2.99763 -2.27964 1.80627 -0.57046 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000005 0.016384 0.002967 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.191805e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 510 A 510 780 525 75 75 1449.7271326781 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) -0.0489964612 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.801035 0.000000 3.179495 2.107616 0.000000 6.542306 7.113706 5.325478 0.000000 7.143548 7.887233 6.000582 0.965367 0.000000 4.086188 5.184717 3.181296 2.729640 3.189469 0.000000 3.441023 4.967877 3.160677 3.129324 3.705988 0.979743 0.000000 5.636789 6.403554 4.523872 0.989485 1.560866 1.745437 2.212802 0.000000 4.087904 4.447198 2.432125 3.034577 3.611313 0.972649 1.533928 2.158476 0.000000 4.624800 0.988530 2.945934 7.616919 8.437029 5.929090 5.697897 6.991616 5.152835 0.000000 5.010392 1.566418 3.655674 8.542374 9.346287 6.738007 6.497982 7.887147 5.980215 0.964616 0.000000 2.786443 1.747647 0.977492 6.213383 6.864806 3.887031 3.766049 5.368411 3.260200 2.723644 3.224473 0.000000 1.804976 2.307298 1.559020 6.199214 6.843886 3.734080 3.412087 5.308463 3.323783 3.257962 3.719570 0.981679 0.000000 6.287802 3.066428 3.379227 6.536338 7.292511 5.618527 5.771840 6.154703 4.665906 2.818631 3.502960 3.850276 4.672833 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2.221612 2.184224 4.251904 5.199272 4.291760 3.566751 3.627959 4.060258 0.981017 0.000000 6.895212 6.419553 4.847815 1.871020 2.472867 3.327370 3.842316 2.190869 3.042327 6.769198 7.704530 5.819977 6.086151 5.130348 5.723641 4.999979 3.222155 2.298945 3.335972 6.180964 6.327753 5.765489 5.094913 5.799567 4.323404 3.756568 2.954746 4.134437 3.144275 3.719483 3.268881 4.044519 4.992494 3.771643 4.196135 3.974801 4.892413 0.977318 1.536429 0.000000 2.744773 4.778663 3.619009 4.391784 5.095125 2.797704 1.829097 3.675754 3.067150 5.395061 6.135604 3.971373 3.342837 6.150642 5.902640 6.200161 5.977759 5.672494 5.397843 5.009180 5.014914 5.466487 6.411263 7.350238 6.143895 4.401428 4.237439 5.362204 3.859799 4.659956 3.268862 4.462510 4.962989 4.296120 2.699288 3.200458 3.423560 5.426948 4.801486 5.055077 0.000000 3.377002 5.644768 4.580709 4.627332 5.288137 3.447974 2.485185 4.032325 3.860874 6.205309 6.931588 4.913347 4.239758 6.986354 6.747300 6.954738 6.351815 6.117295 5.659447 5.529088 5.656366 6.009650 6.974901 7.884342 6.650335 4.141034 4.150991 5.073506 4.709724 5.515040 4.048978 4.447467 4.811528 4.178783 3.183686 3.468120 3.916440 5.986424 5.468244 5.518076 0.964952 0.000000 0.965090 4.504090 3.624582 6.672639 7.162545 4.099690 3.552266 5.725191 4.241391 5.393143 5.745915 3.230025 2.300252 6.908514 6.407883 7.353163 8.439585 8.012060 8.079419 6.444039 5.976998 7.057350 8.193760 9.133299 8.207919 7.431963 7.082538 8.372912 5.091017 5.675609 4.980982 7.475041 8.003604 7.401161 5.116290 5.939905 5.459505 7.384361 6.548431 7.174856 3.173766 3.739576 0.000000 3.180835 4.337040 3.385237 4.320986 5.146322 3.042407 2.197289 3.712483 3.051261 4.819492 5.623448 3.841297 3.383360 5.454495 5.225126 5.398819 5.148863 4.936125 4.564218 4.107758 4.206746 4.526255 5.478403 6.405895 5.223825 4.171819 4.065737 5.131217 3.350240 4.062256 2.587550 3.698689 4.210179 3.704238 1.723483 2.271879 2.461078 4.931009 4.297696 4.676224 0.987617 1.563434 3.797102 0.000000 0.982902 4.050625 3.167920 5.753085 6.383149 3.480038 2.695695 4.888057 3.584006 4.818367 5.355278 3.070978 2.169014 6.193757 5.736695 6.459822 7.163538 6.829982 6.715611 5.255623 4.960824 5.868173 7.035660 7.978624 6.987861 6.150325 5.905868 7.110150 4.252370 4.892727 3.890740 5.994620 6.481466 5.963607 3.686917 4.471186 4.084665 6.444109 5.646152 6.222690 1.769179 2.409287 1.546384 2.297788 0.000000 H30O15 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1109,3.8332,-.8493;3.621,.5033,.1898;1.95,1.3621,1.145;-3.3593,1.0689,1.4394;-3.9807,1.4845,2.0502;-1.0197,2.4745,1.398;-.8494,2.6546,.4501;-2.5557,1.6462,1.4341;-.4065,1.7487,1.6061;3.9475,-.3568,-.1717;4.9065,-.2803,-.2427;2.789,1.8303,.9653;2.559,2.5466,.3347;2.4351,-1.9521,1.5925;3.0825,-1.5007,1.0157;1.9612,-2.5692,.9966;-1.6563,-2.948,.1362;-1.7345,-2.3341,.9011;-1.9355,-2.4116,-.633;2.1545,-1.5904,-1.9367;2.8361,-1.1707,-1.374;1.7988,-2.3234,-1.3941;.979,-3.476,-.2303;1.0842,-4.4334,-.286;.0106,-3.3097,-.098;-4.206,.5922,-1.1288;-3.9579,.7833,-.1953;-5.0955,.2204,-1.0842;.5724,.0783,1.3678;1.227,-.6417,1.5284;.3485,.0111,.4102;-2.3605,-1.2283,-1.9467;-2.5261,-1.476,-2.8645;-3.0753,-.5937,-1.6946;.0145,.0284,-1.3336;-.8023,-.4522,-1.5916;.774,-.513,-1.6518;-1.7876,-1.1413,2.2413;-.9376,-.7019,2.0253;-2.4551,-.4615,2.0233;-.348,2.7031,-1.3082;-.9452,2.9875,-2.0108;1.9692,4.6566,-.3662;-.2056,1.7346,-1.4385;1.21,3.5059,-1.0668; 0.3091372 0.2561613 0.1928931 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 8.25D-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= 523 523 523 523 523 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22870719314 -1147.22870719 1 1.143320724315e+03 -5.611319825298e+03 1.871077328381e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098928284 LenY= 15098652134 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 13768 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 15099494400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 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= 6.64D+01 1.44D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 3.26D-14 1.00D-09 XBig12= 2.17D+00 1.35D-01. 135 vectors produced by pass 2 Test12= 3.26D-14 1.00D-09 XBig12= 2.16D-02 1.13D-02. 135 vectors produced by pass 3 Test12= 3.26D-14 1.00D-09 XBig12= 6.69D-05 6.02D-04. 135 vectors produced by pass 4 Test12= 3.26D-14 1.00D-09 XBig12= 1.11D-07 2.32D-05. 76 vectors produced by pass 5 Test12= 3.26D-14 1.00D-09 XBig12= 1.32D-10 5.61D-07. 6 vectors produced by pass 6 Test12= 3.26D-14 1.00D-09 XBig12= 1.05D-13 2.91D-08. 1 vectors produced by pass 7 Test12= 3.26D-14 1.00D-09 XBig12= 3.70D-16 1.65D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 758 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 173.676 -1.028 170.661 0.648 0.937 162.850 161.104 -0.877 157.686 0.901 1.319 150.850 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT18889.700S Thu Jul 18 21:11:59 2024 -19.13019 -19.12945 -19.12923 -19.12677 -19.12616 -19.12512 -19.12277 -19.11984 -19.11904 -19.11845 -19.11353 -19.11332 -19.11324 -19.11179 -19.11148 -1.03024 -1.02409 -1.02274 -1.02070 -1.01644 -1.01372 -1.01114 -1.00687 -1.00606 -1.00374 -1.00015 -0.99690 -0.99173 -0.98976 -0.98708 -0.54516 -0.54276 -0.54224 -0.53829 -0.53656 -0.53506 -0.53355 -0.53164 -0.52965 -0.52776 -0.52530 -0.52336 -0.52009 -0.51823 -0.51481 -0.44528 -0.44164 -0.43255 -0.42546 -0.41883 -0.41091 -0.40726 -0.39753 -0.39556 -0.39102 -0.38912 -0.38505 -0.37798 -0.37327 -0.36303 -0.33225 -0.33127 -0.32936 -0.32838 -0.32523 -0.32369 -0.32264 -0.32240 -0.32193 -0.31922 -0.31711 -0.31473 -0.31414 -0.31271 -0.31166 -0.00125 0.02509 0.02980 0.04393 0.05384 0.06393 0.06899 0.07469 0.08183 0.09020 0.09727 0.10175 0.11149 0.11515 0.11686 0.11925 0.12639 0.13189 0.13727 0.13963 0.14017 0.15004 0.15234 0.15658 0.15876 0.16899 0.17096 0.17694 0.17884 0.18177 0.18693 0.18799 0.19181 0.19713 0.20059 0.20489 0.20945 0.21145 0.21443 0.21930 0.22072 0.22735 0.23139 0.23631 0.24213 0.24417 0.25005 0.25080 0.25377 0.25714 0.26101 0.26200 0.26753 0.27153 0.27437 0.27690 0.27945 0.28121 0.28559 0.28836 0.29269 0.29325 0.29604 0.29750 0.30052 0.30387 0.30517 0.30922 0.31796 0.32563 0.34010 0.34958 0.35290 0.35591 0.37355 0.37920 0.39942 0.41416 0.41739 0.43093 0.44848 0.45970 0.46276 0.46781 0.47709 0.49567 0.50559 0.51121 0.51667 0.52466 0.52781 0.53192 0.53850 0.54470 0.55367 0.55551 0.56913 0.58001 0.58291 0.58567 0.58712 0.59348 0.60256 0.60694 0.61362 0.61727 0.62673 0.63568 0.63955 0.64863 0.65133 0.66210 0.67963 0.68100 0.69420 0.69912 0.71133 0.71963 0.72734 0.76955 0.93985 0.95306 0.95992 0.96079 0.96786 0.97765 0.98965 0.99704 1.00152 1.00473 1.00892 1.01324 1.01831 1.02674 1.03065 1.04511 1.05112 1.05365 1.05831 1.06102 1.06738 1.06990 1.07455 1.08200 1.09012 1.09122 1.09794 1.10201 1.10818 1.10895 1.11158 1.11726 1.12524 1.12714 1.13404 1.14051 1.14795 1.15037 1.15711 1.15986 1.16887 1.18209 1.19694 1.20569 1.23680 1.24048 1.24371 1.26056 1.27008 1.28107 1.28196 1.28968 1.29882 1.30389 1.30558 1.30925 1.31927 1.32719 1.32919 1.34149 1.35087 1.35436 1.36426 1.36873 1.37877 1.38869 1.39212 1.39623 1.40725 1.41311 1.42668 1.43409 1.44045 1.45239 1.45602 1.46306 1.47115 1.47394 1.49207 1.49700 1.51032 1.51458 1.53010 1.53276 1.54174 1.55120 1.55700 1.57129 1.57580 1.58971 1.59962 1.60118 1.61121 1.62342 1.62718 1.63529 1.65423 1.66259 1.66651 1.67710 1.68429 1.69300 1.69966 1.71395 1.72569 1.73131 1.74220 1.74823 1.75725 1.76654 1.77472 1.78154 1.80063 1.80583 1.81648 1.83357 1.84360 1.85661 1.87422 1.89452 2.02535 2.02797 2.04579 2.05139 2.05597 2.05973 2.06984 2.16308 2.18890 2.21514 2.24080 2.26921 2.28883 2.30029 2.30821 2.33896 2.34180 2.34877 2.36082 2.36908 2.37528 2.37905 2.38136 2.40049 2.41356 2.44567 2.45013 2.45591 2.47181 2.51976 2.53735 2.56258 2.56929 2.57809 2.58940 2.60743 2.62061 2.68664 2.69939 2.69998 2.70262 2.71776 2.72551 2.73530 2.74390 2.74964 2.75625 2.76769 2.77437 2.77983 2.79567 2.79860 2.81524 2.83019 2.83635 2.84757 2.86237 2.90334 2.92214 2.96518 3.07251 3.08098 3.08327 3.08682 3.08954 3.08991 3.09580 3.10095 3.10599 3.10757 3.11145 3.12001 3.12150 3.12373 3.12867 3.13529 3.14564 3.15238 3.15397 3.15762 3.16117 3.16556 3.17279 3.17651 3.18165 3.19358 3.19952 3.21241 3.21716 3.22422 3.30179 3.30697 3.30996 3.31294 3.31553 3.32130 3.32298 3.32545 3.33382 3.34151 3.34860 3.36382 3.37837 3.38666 3.41208 3.68482 3.69880 3.69963 3.70632 3.72393 3.72866 3.73099 3.74020 3.74185 3.74972 3.75761 3.76221 3.76860 3.78953 3.84452 3.90306 3.91595 3.91810 3.92303 3.92858 3.93202 3.93317 3.94069 3.94493 3.94846 3.96242 3.96963 3.97738 3.99920 4.04940 4.99574 5.00587 5.01318 5.01943 5.02929 5.03068 5.04383 5.04421 5.04681 5.06108 5.06792 5.07132 5.08194 5.14707 5.24613 5.37444 5.38657 5.41299 5.42043 5.42937 5.43270 5.44784 5.45081 5.46209 5.47054 5.47481 5.51196 5.52691 5.55122 5.58062 5.65384 5.65841 5.66375 5.66735 5.67245 5.67463 5.68009 5.68507 5.70843 5.72802 5.75874 5.77975 5.79571 5.80840 5.82090 49.87892 49.88025 49.89614 49.90042 49.91251 49.91935 49.92448 49.92648 49.92774 49.94518 49.95581 49.96439 49.96512 49.97013 50.00401 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 -0.743266 0.409024 0.362110 -0.765826 0.340064 -0.707219 0.383998 0.428949 0.330919 -0.773748 0.360733 -0.789556 0.419815 -0.750550 0.360392 0.391048 -0.776058 0.400137 0.389237 -0.756633 0.389272 0.382093 -0.774232 0.351975 0.406303 -0.744420 0.417599 0.325037 -0.892773 0.475812 0.431242 -0.790786 0.343769 0.438372 -0.887657 0.467027 0.427379 -0.780000 0.393191 0.375092 -0.745147 0.336853 0.315664 0.405490 0.419274 -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 -0.008328 0.003187 0.007698 -0.003992 -0.007631 0.000890 0.013317 0.014732 -0.015955 -0.001784 0.014281 -0.008645 0.006749 -0.011717 -0.002803 -0.00000 -2.63297100e+00 9.74977094e-01 -2.33534598e+00 1.73675536e+02 -1.02785411e+00 1.70661165e+02 6.48424584e-01 9.36751311e-01 1.62849934e+02 -0.0005 0.0004 0.0011 4.7312 7.6426 11.3692 22.7039 29.7937 40.9874 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 22.6605 29.7537 40.9435 43.1201 46.6506 50.6211 53.8366 57.0399 65.1431 67.1051 67.7115 70.4069 74.0647 81.9505 89.4359 100.3538 132.0292 145.1135 159.6646 168.2995 174.2918 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oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF335/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/ CONF335 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 1449.7271326781 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) -0.0489964612 PCM SMD-Coulomb. 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0.3091372 0.2561613 0.1928931 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 8.25D-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= 523 523 523 523 523 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22870719308 -1147.22870719 1 1.143320733998e+03 -5.611319828387e+03 1.871077321787e+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. PT235.400S Thu Jul 18 21:12:16 2024 -19.13019 -19.12945 -19.12923 -19.12677 -19.12616 -19.12512 -19.12277 -19.11984 -19.11904 -19.11845 -19.11353 -19.11332 -19.11324 -19.11179 -19.11148 -1.03024 -1.02409 -1.02274 -1.02070 -1.01644 -1.01372 -1.01114 -1.00687 -1.00606 -1.00374 -1.00015 -0.99690 -0.99173 -0.98976 -0.98708 -0.54516 -0.54276 -0.54224 -0.53829 -0.53656 -0.53506 -0.53355 -0.53164 -0.52965 -0.52776 -0.52530 -0.52336 -0.52009 -0.51823 -0.51481 -0.44528 -0.44164 -0.43255 -0.42546 -0.41883 -0.41091 -0.40726 -0.39753 -0.39556 -0.39102 -0.38912 -0.38505 -0.37798 -0.37327 -0.36303 -0.33225 -0.33127 -0.32936 -0.32838 -0.32523 -0.32369 -0.32264 -0.32240 -0.32193 -0.31922 -0.31711 -0.31473 -0.31414 -0.31271 -0.31166 -0.00125 0.02509 0.02980 0.04393 0.05384 0.06393 0.06899 0.07469 0.08183 0.09020 0.09727 0.10175 0.11149 0.11515 0.11686 0.11925 0.12639 0.13189 0.13727 0.13963 0.14017 0.15004 0.15234 0.15657 0.15876 0.16899 0.17096 0.17694 0.17884 0.18177 0.18693 0.18799 0.19181 0.19713 0.20059 0.20489 0.20945 0.21145 0.21443 0.21930 0.22072 0.22735 0.23139 0.23631 0.24213 0.24417 0.25005 0.25080 0.25377 0.25714 0.26101 0.26200 0.26753 0.27153 0.27437 0.27690 0.27945 0.28121 0.28559 0.28836 0.29269 0.29325 0.29604 0.29750 0.30052 0.30387 0.30517 0.30922 0.31796 0.32563 0.34010 0.34958 0.35290 0.35591 0.37355 0.37920 0.39942 0.41416 0.41739 0.43093 0.44848 0.45970 0.46276 0.46781 0.47709 0.49567 0.50559 0.51121 0.51667 0.52466 0.52781 0.53192 0.53850 0.54470 0.55367 0.55551 0.56913 0.58001 0.58291 0.58567 0.58712 0.59348 0.60256 0.60694 0.61362 0.61727 0.62673 0.63568 0.63955 0.64863 0.65133 0.66210 0.67963 0.68100 0.69420 0.69912 0.71133 0.71963 0.72734 0.76955 0.93985 0.95306 0.95992 0.96079 0.96786 0.97765 0.98965 0.99704 1.00152 1.00473 1.00892 1.01324 1.01831 1.02674 1.03065 1.04511 1.05112 1.05365 1.05831 1.06102 1.06738 1.06990 1.07455 1.08200 1.09012 1.09122 1.09794 1.10201 1.10818 1.10895 1.11158 1.11726 1.12524 1.12714 1.13404 1.14051 1.14795 1.15037 1.15711 1.15986 1.16887 1.18209 1.19694 1.20569 1.23680 1.24048 1.24371 1.26056 1.27008 1.28107 1.28196 1.28968 1.29882 1.30389 1.30558 1.30925 1.31927 1.32719 1.32919 1.34149 1.35087 1.35436 1.36426 1.36873 1.37877 1.38869 1.39212 1.39623 1.40725 1.41311 1.42668 1.43409 1.44045 1.45239 1.45602 1.46306 1.47115 1.47394 1.49207 1.49700 1.51032 1.51458 1.53010 1.53276 1.54174 1.55120 1.55700 1.57129 1.57580 1.58971 1.59962 1.60118 1.61121 1.62342 1.62718 1.63529 1.65423 1.66259 1.66651 1.67710 1.68429 1.69300 1.69966 1.71395 1.72569 1.73131 1.74220 1.74823 1.75725 1.76654 1.77472 1.78154 1.80063 1.80583 1.81648 1.83357 1.84360 1.85661 1.87422 1.89452 2.02535 2.02797 2.04579 2.05139 2.05597 2.05973 2.06984 2.16308 2.18890 2.21514 2.24080 2.26921 2.28883 2.30029 2.30821 2.33896 2.34180 2.34877 2.36082 2.36908 2.37528 2.37905 2.38136 2.40049 2.41356 2.44567 2.45013 2.45591 2.47181 2.51976 2.53735 2.56258 2.56929 2.57809 2.58940 2.60743 2.62061 2.68664 2.69939 2.69998 2.70262 2.71776 2.72551 2.73530 2.74390 2.74964 2.75625 2.76769 2.77437 2.77983 2.79567 2.79860 2.81524 2.83019 2.83635 2.84757 2.86237 2.90334 2.92214 2.96518 3.07251 3.08098 3.08327 3.08682 3.08954 3.08991 3.09580 3.10095 3.10599 3.10757 3.11145 3.12001 3.12150 3.12373 3.12867 3.13529 3.14564 3.15238 3.15397 3.15762 3.16117 3.16556 3.17279 3.17651 3.18165 3.19358 3.19952 3.21241 3.21716 3.22422 3.30179 3.30697 3.30996 3.31294 3.31553 3.32130 3.32298 3.32545 3.33382 3.34151 3.34860 3.36382 3.37837 3.38666 3.41208 3.68482 3.69880 3.69963 3.70632 3.72393 3.72866 3.73099 3.74020 3.74185 3.74972 3.75761 3.76221 3.76860 3.78953 3.84452 3.90306 3.91595 3.91810 3.92303 3.92858 3.93202 3.93317 3.94069 3.94493 3.94846 3.96242 3.96963 3.97738 3.99920 4.04940 4.99574 5.00587 5.01318 5.01943 5.02929 5.03068 5.04383 5.04421 5.04681 5.06108 5.06792 5.07132 5.08194 5.14707 5.24613 5.37444 5.38657 5.41299 5.42043 5.42937 5.43270 5.44784 5.45081 5.46209 5.47054 5.47481 5.51196 5.52691 5.55122 5.58062 5.65384 5.65841 5.66375 5.66735 5.67245 5.67463 5.68009 5.68507 5.70843 5.72802 5.75874 5.77975 5.79571 5.80840 5.82090 49.87892 49.88025 49.89614 49.90042 49.91251 49.91934 49.92448 49.92648 49.92774 49.94518 49.95581 49.96439 49.96512 49.97013 50.00401 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 -0.743266 0.409024 0.362110 -0.765826 0.340064 -0.707219 0.383998 0.428949 0.330919 -0.773748 0.360733 -0.789556 0.419815 -0.750550 0.360392 0.391048 -0.776058 0.400137 0.389237 -0.756634 0.389272 0.382093 -0.774232 0.351975 0.406303 -0.744419 0.417599 0.325037 -0.892773 0.475812 0.431243 -0.790787 0.343769 0.438372 -0.887656 0.467027 0.427379 -0.780000 0.393191 0.375092 -0.745147 0.336853 0.315664 0.405490 0.419274 -0.00000 -6.6923 2.4781 -5.9359 9.2824 -78.4007 -99.3622 -116.7988 -12.8377 5.8419 8.5899 19.7865 -1.1750 -18.6115 -12.8377 5.8419 8.5899 -107.7000 17.7469 -56.6791 11.2202 4.2568 -12.9550 -78.2829 20.2868 -39.1182 -22.1099 -2155.0225 -2112.6009 -1273.9628 -132.8837 -92.2966 -160.1551 42.9847 111.0189 63.8751 -1164.1211 -803.3133 -735.0810 156.8123 59.6808 6.8683 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HORCAJUELO LAMSABHI 18-Jul-2024 0 Wavefunction 15-agua/ CONF335water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2287072 RMSD=1.209e-09 Dipole=2.1179886,-1.8787272,2.3068307 Quadrupole=12.7654617,2.5411987,-15.3066604,-10.3889154,-2.3599982,-6.3019575 PG=C01 [X(H30O15)] 0 1.9878728983 3.7727014596 1.2815009315 0 -1.5609149617 3.3277771753 -0.0053601731 0 0.1231027236 2.4750121719 -0.9428694129 0 2.7904126461 -2.1026979735 -1.4820788386 0 3.511727411 -2.345843928 -2.0758119363 0 2.6874738383 0.6115369051 -1.2113949093 0 2.6910698011 0.7698030342 -0.244525697 0 2.834628972 -1.1185929049 -1.3890103655 0 1.7580062237 0.7507891984 -1.4618856861 0 -2.478968147 3.1054400511 0.2860790396 0 -2.9420259843 3.9434640506 0.403453804 0 0.0467076879 3.4148435169 -0.6852424549 0 0.7351693189 3.5549077186 0.0003928869 0 -2.8872829372 1.1295555748 -1.6821277718 0 -2.8959084128 1.8657269147 -1.0389548622 0 -3.1789334897 0.3482107889 -1.1674014276 0 -1.5718919792 -2.9589165578 -0.4964227021 0 -0.9721283878 -2.6269508619 -1.2022883272 0 -1.0149486223 -2.9691571833 0.3079307225 0 -2.6333554952 0.7860965662 1.8509438212 0 -2.6220124223 1.6318292059 1.3590205608 0 -3.0213593742 0.1391189567 1.2271091131 0 -3.4715497716 -1.0695385347 -0.0734814189 0 -4.3327301398 -1.5033604462 -0.104456117 0 -2.7968052607 -1.7790248612 -0.2291114417 0 2.7069563132 -3.2902077567 0.9922768218 0 2.7847502493 -2.8989090157 0.0921561375 0 2.8837232996 -4.2318555553 0.8760640419 0 -0.1863641102 0.6475227154 -1.3429168475 0 -1.1363036899 0.8204197837 -1.5439617307 0 -0.1751935861 0.3413386942 -0.4060209268 0 0.1313900038 -2.798975556 1.7093062192 0 -0.0378911868 -3.1504033998 2.5918693363 0 1.0662273515 -3.0328753167 1.4892705237 0 -0.0780717884 -0.0790805445 1.3163187115 0 -0.0492451893 -1.0447052864 1.4937378738 0 -0.9632610051 0.2368682326 1.6127533921 0 0.1307711112 -1.911749172 -2.4244845682 0 0.0222479062 -0.9813554737 -2.1329635593 0 1.0508362942 -2.1220548185 -2.170710471 0 2.3577628274 1.0643123998 1.5296693242 0 2.8811656556 0.6574252223 2.2308288839 0 2.7812662515 4.1404295364 0.873210727 0 1.4627229648 0.6491212336 1.5733513709 0 2.1931638935 2.8229832871 1.4297837078 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:1.9879,3.7727,1.2815;-1.5609,3.3278,-.0054;.1231,2.475,-.9429;2.7904,-2.1027,-1.4821;3.5117,-2.3458,-2.0758;2.6875,.6115,-1.2114;2.6911,.7698,-.2445;2.8346,-1.1186,-1.389;1.758,.7508,-1.4619;-2.479,3.1054,.2861;-2.942,3.9435,.4035;.0467,3.4148,-.6852;.7352,3.5549,.0004;-2.8873,1.1296,-1.6821;-2.8959,1.8657,-1.039;-3.1789,.3482,-1.1674;-1.5719,-2.9589,-.4964;-.9721,-2.627,-1.2023;-1.0149,-2.9692,.3079;-2.6334,.7861,1.8509;-2.622,1.6318,1.359;-3.0214,.1391,1.2271;-3.4716,-1.0695,-.0735;-4.3327,-1.5034,-.1045;-2.7968,-1.779,-.2291;2.707,-3.2902,.9923;2.7847,-2.8989,.0922;2.8837,-4.2319,.8761;-.1864,.6475,-1.3429;-1.1363,.8204,-1.544;-.1752,.3413,-.406;.1314,-2.799,1.7093;-.0379,-3.1504,2.5919;1.0662,-3.0329,1.4893;-.0781,-.0791,1.3163;-.0492,-1.0447,1.4937;-.9633,.2369,1.6128;.1308,-1.9117,-2.4245;.0222,-.9814,-2.133;1.0508,-2.1221,-2.1707;2.3578,1.0643,1.5297;2.8812,.6574,2.2308;2.7813,4.1404,.8732;1.4627,.6491,1.5734;2.1932,2.823,1.4298; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF335/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/ CONF335 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 1449.7271326781 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) -0.0489964612 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.801035 0.000000 3.179495 2.107616 0.000000 6.542306 7.113706 5.325478 0.000000 7.143548 7.887233 6.000582 0.965367 0.000000 4.086188 5.184717 3.181296 2.729640 3.189469 0.000000 3.441023 4.967877 3.160677 3.129324 3.705988 0.979743 0.000000 5.636789 6.403554 4.523872 0.989485 1.560866 1.745437 2.212802 0.000000 4.087904 4.447198 2.432125 3.034577 3.611313 0.972649 1.533928 2.158476 0.000000 4.624800 0.988530 2.945934 7.616919 8.437029 5.929090 5.697897 6.991616 5.152835 0.000000 5.010392 1.566418 3.655674 8.542374 9.346287 6.738007 6.497982 7.887147 5.980215 0.964616 0.000000 2.786443 1.747647 0.977492 6.213383 6.864806 3.887031 3.766049 5.368411 3.260200 2.723644 3.224473 0.000000 1.804976 2.307298 1.559020 6.199214 6.843886 3.734080 3.412087 5.308463 3.323783 3.257962 3.719570 0.981679 0.000000 6.287802 3.066428 3.379227 6.536338 7.292511 5.618527 5.771840 6.154703 4.665906 2.818631 3.502960 3.850276 4.672833 0.000000 5.733445 2.233409 3.081378 6.948309 7.737583 5.725110 5.748608 6.470530 4.804256 1.861839 2.529755 3.344228 4.137427 0.977596 0.000000 6.664844 3.584151 3.934100 6.460578 7.269669 5.872479 5.957044 6.193832 4.962073 3.194506 3.930592 4.476771 5.192962 0.980053 1.549018 0.000000 7.819694 6.305853 5.709632 4.553496 5.358499 5.603706 5.669184 4.858079 5.077623 6.181547 7.094357 6.578779 6.928150 4.455531 5.032350 3.737631 0.000000 7.475718 6.102302 5.224639 3.809178 4.576792 4.886775 5.086675 4.098952 4.350880 6.111146 7.044804 6.148873 6.525081 4.243749 4.889965 3.704429 0.983953 0.000000 7.444289 6.328318 5.700758 4.293677 5.153789 5.370070 5.293355 4.596025 4.965836 6.248565 7.176844 6.547440 6.761724 4.925994 5.359871 4.226626 0.978404 1.549097 0.000000 5.531711 3.325076 4.272691 6.990811 7.936656 6.141630 5.721954 6.635058 5.500922 2.802141 3.487044 4.530485 4.736857 3.558797 3.096135 3.098356 4.545543 4.871426 4.370590 0.000000 5.083344 2.421508 3.680396 7.163301 8.077297 5.986541 5.616342 6.700107 5.283778 1.828440 2.521740 3.805288 4.100582 3.093741 2.424874 2.888018 5.061657 5.236375 4.985631 0.978458 0.000000 6.188561 3.717448 4.478040 6.792800 7.730818 6.225774 5.932564 6.535941 5.517895 3.158922 3.893295 4.878575 5.223404 3.076134 2.851659 2.408782 3.830058 4.213367 3.812080 0.978926 1.550826 0.000000 7.422167 4.794951 5.122617 6.501057 7.375937 6.484939 6.433530 6.442120 5.708723 4.306385 5.063404 5.732545 6.251995 2.786598 3.143133 1.814469 2.712440 3.153862 3.128724 2.801672 3.173510 1.831682 0.000000 8.349115 5.570697 6.031984 7.279850 8.132130 7.414942 7.383810 7.291719 6.634823 4.982970 5.644460 6.611015 7.161053 3.392729 3.780012 2.426812 3.145554 3.709627 3.650520 3.457322 3.859758 2.488071 0.964776 0.000000 7.483098 5.258984 5.208852 5.735128 6.597664 6.062754 6.050912 5.787451 5.354064 4.921833 5.759176 5.938846 6.401434 3.252581 3.734954 2.356171 1.721631 2.235061 2.209037 3.306538 3.766516 2.418735 0.991399 1.565438 0.000000 7.105309 7.937741 6.607484 2.745830 3.309479 4.481089 4.244246 3.225328 4.822144 8.264190 9.196941 7.405991 7.192175 7.614608 7.880460 7.248862 4.542524 4.334938 3.797891 6.772924 7.263529 6.680496 6.651402 7.345259 5.836682 0.000000 6.823485 7.593809 6.085612 1.764143 2.352544 3.745923 3.685319 2.316434 4.097505 7.987274 8.928098 6.925655 6.772072 7.179733 7.500070 6.906214 4.396630 3.982924 3.806469 6.784429 7.166981 6.650462 6.520377 7.255669 5.701852 0.984573 0.000000 8.064729 8.813612 7.477407 3.178499 3.558792 5.277731 5.129271 3.850374 5.617828 9.107274 10.049804 8.304116 8.125070 8.282125 8.616957 7.868200 4.832867 4.665068 4.137249 7.521196 8.057864 7.355179 7.161800 7.777101 6.285395 0.965118 1.549533 0.000000 4.624026 3.295787 1.896187 4.055155 4.813861 2.877071 3.082376 3.499670 1.950742 3.735106 4.637533 2.853931 3.332655 2.764486 2.986310 3.012618 3.955078 3.370368 4.061062 4.025881 3.768515 3.860143 3.918190 4.832436 3.734046 5.415732 4.843979 6.177187 0.000000 5.143898 2.972277 2.164507 4.895666 5.649096 3.843892 4.042262 4.421774 2.896311 3.220732 4.099569 2.977910 3.655799 1.783419 2.108058 2.130051 3.945942 3.468149 4.219612 3.710489 3.360509 3.420006 3.344791 4.205862 3.353090 6.172553 5.646676 6.895116 0.986254 0.000000 4.393272 3.316560 2.220304 3.990744 4.858244 2.986051 2.902607 3.486646 2.240482 3.664237 4.613666 3.094129 3.364663 3.099220 3.182240 3.098742 3.584777 3.174884 3.489169 3.366639 3.281411 3.287654 3.600989 4.558395 3.376401 4.842536 4.416860 5.649320 0.985722 1.564660 0.000000 6.842257 6.583394 5.903308 4.211905 5.095010 5.166784 4.806829 4.441931 5.030225 6.610724 7.524070 6.659773 6.607327 6.003963 6.202977 5.398006 2.791414 3.118450 1.818490 4.529528 5.228380 4.336443 4.376124 4.989661 3.656787 2.718268 3.108936 3.212908 4.614692 5.028998 3.798707 0.000000 7.331450 7.143670 6.645720 5.068929 5.918983 6.003718 5.555212 5.312912 5.905716 7.100078 7.971582 7.338194 7.230115 6.686115 6.820023 6.019848 3.453603 3.942389 2.490756 4.772990 5.573809 4.645924 4.819139 5.331844 4.177346 3.180005 3.778772 3.556594 5.470725 5.837726 4.604179 0.964922 0.000000 6.870842 7.042279 6.094392 3.559068 4.377476 4.817030 4.484030 3.882811 4.848092 7.189923 8.118769 6.880480 6.762044 6.558494 6.788722 6.042437 3.302744 3.400611 2.393933 5.329378 5.948071 5.180602 5.185394 5.833363 4.409988 1.733555 2.218828 2.262049 4.809948 5.375828 4.064305 0.988456 1.564805 0.000000 4.370991 3.943645 3.415815 4.489350 5.434282 3.809794 3.290134 4.108919 3.431951 4.119086 5.021595 4.028563 3.949543 4.282890 4.155694 3.995846 3.716313 3.692474 3.201113 2.750242 3.066051 2.952713 3.798453 4.706303 3.559449 4.262948 4.200685 5.119726 2.758843 3.179648 1.775567 2.756110 3.325909 3.172418 0.000000 5.234721 4.863234 4.284293 4.247174 5.207223 4.189333 3.717973 4.078287 3.902008 4.958397 5.868452 4.964347 4.899166 4.782049 4.794647 4.337837 3.153315 3.259413 2.458096 3.187014 3.714985 3.210295 3.764168 4.594870 3.325135 3.590319 3.665247 4.375129 3.305911 3.726662 2.355008 1.776672 2.374866 2.279719 0.982212 0.000000 4.617471 3.539661 3.566607 5.398298 6.348341 4.630773 4.133720 5.027109 4.137972 3.505159 4.372273 4.049734 4.061251 3.918545 3.663313 3.556805 3.877125 4.015719 3.461767 1.774148 2.182144 2.096198 3.292658 4.162995 3.289100 5.127938 5.117900 5.942347 3.083536 3.214860 2.169658 3.228611 3.645351 3.850363 0.985524 1.578613 0.000000 7.035349 6.013867 4.630218 2.828124 3.426496 3.791476 4.300939 3.002024 3.265517 6.271370 7.191859 5.603982 6.010796 4.348480 5.034859 4.200217 2.777237 1.794900 3.145931 5.761775 5.869385 5.241767 4.383292 5.046995 3.661691 4.495680 3.788347 4.884185 2.796469 3.137761 3.040430 4.227931 5.169770 4.177258 4.170839 4.017043 4.702420 0.000000 6.174407 5.059815 3.656908 3.056762 3.747207 3.238831 3.708822 2.912351 2.542347 5.367471 6.282848 4.628505 5.063314 3.622785 4.221181 3.598280 3.021638 2.136100 3.314377 5.103688 5.100471 4.670021 4.056583 4.832511 3.493993 4.722879 4.032318 5.273333 1.822344 2.221612 2.184224 4.251904 5.199272 4.291760 3.566751 3.627959 4.060258 0.981017 0.000000 6.895212 6.419553 4.847815 1.871020 2.472867 3.327370 3.842316 2.190869 3.042327 6.769198 7.704530 5.819977 6.086151 5.130348 5.723641 4.999979 3.222155 2.298945 3.335972 6.180964 6.327753 5.765489 5.094913 5.799567 4.323404 3.756568 2.954746 4.134437 3.144275 3.719483 3.268881 4.044519 4.992494 3.771643 4.196135 3.974801 4.892413 0.977318 1.536429 0.000000 2.744773 4.778663 3.619009 4.391784 5.095125 2.797704 1.829097 3.675754 3.067150 5.395061 6.135604 3.971373 3.342837 6.150642 5.902640 6.200161 5.977759 5.672494 5.397843 5.009180 5.014914 5.466487 6.411263 7.350238 6.143895 4.401428 4.237439 5.362204 3.859799 4.659956 3.268862 4.462510 4.962989 4.296120 2.699288 3.200458 3.423560 5.426948 4.801486 5.055077 0.000000 3.377002 5.644768 4.580709 4.627332 5.288137 3.447974 2.485185 4.032325 3.860874 6.205309 6.931588 4.913347 4.239758 6.986354 6.747300 6.954738 6.351815 6.117295 5.659447 5.529088 5.656366 6.009650 6.974901 7.884342 6.650335 4.141034 4.150991 5.073506 4.709724 5.515040 4.048978 4.447467 4.811528 4.178783 3.183686 3.468120 3.916440 5.986424 5.468244 5.518076 0.964952 0.000000 0.965090 4.504090 3.624582 6.672639 7.162545 4.099690 3.552266 5.725191 4.241391 5.393143 5.745915 3.230025 2.300252 6.908514 6.407883 7.353163 8.439585 8.012060 8.079419 6.444039 5.976998 7.057350 8.193760 9.133299 8.207919 7.431963 7.082538 8.372912 5.091017 5.675609 4.980982 7.475041 8.003604 7.401161 5.116290 5.939905 5.459505 7.384361 6.548431 7.174856 3.173766 3.739576 0.000000 3.180835 4.337040 3.385237 4.320986 5.146322 3.042407 2.197289 3.712483 3.051261 4.819492 5.623448 3.841297 3.383360 5.454495 5.225126 5.398819 5.148863 4.936125 4.564218 4.107758 4.206746 4.526255 5.478403 6.405895 5.223825 4.171819 4.065737 5.131217 3.350240 4.062256 2.587550 3.698689 4.210179 3.704238 1.723483 2.271879 2.461078 4.931009 4.297696 4.676224 0.987617 1.563434 3.797102 0.000000 0.982902 4.050625 3.167920 5.753085 6.383149 3.480038 2.695695 4.888057 3.584006 4.818367 5.355278 3.070978 2.169014 6.193757 5.736695 6.459822 7.163538 6.829982 6.715611 5.255623 4.960824 5.868173 7.035660 7.978624 6.987861 6.150325 5.905868 7.110150 4.252370 4.892727 3.890740 5.994620 6.481466 5.963607 3.686917 4.471186 4.084665 6.444109 5.646152 6.222690 1.769179 2.409287 1.546384 2.297788 0.000000 H30O15 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1109,3.8332,-.8493;3.621,.5033,.1898;1.95,1.3621,1.145;-3.3593,1.0689,1.4394;-3.9807,1.4845,2.0502;-1.0197,2.4745,1.398;-.8494,2.6546,.4501;-2.5557,1.6462,1.4341;-.4065,1.7487,1.6061;3.9475,-.3568,-.1717;4.9065,-.2803,-.2427;2.789,1.8303,.9653;2.559,2.5466,.3347;2.4351,-1.9521,1.5925;3.0825,-1.5007,1.0157;1.9612,-2.5692,.9966;-1.6563,-2.948,.1362;-1.7345,-2.3341,.9011;-1.9355,-2.4116,-.633;2.1545,-1.5904,-1.9367;2.8361,-1.1707,-1.374;1.7988,-2.3234,-1.3941;.979,-3.476,-.2303;1.0842,-4.4334,-.286;.0106,-3.3097,-.098;-4.206,.5922,-1.1288;-3.9579,.7833,-.1953;-5.0955,.2204,-1.0842;.5724,.0783,1.3678;1.227,-.6417,1.5284;.3485,.0111,.4102;-2.3605,-1.2283,-1.9467;-2.5261,-1.476,-2.8645;-3.0753,-.5937,-1.6946;.0145,.0284,-1.3336;-.8023,-.4522,-1.5916;.774,-.513,-1.6518;-1.7876,-1.1413,2.2413;-.9376,-.7019,2.0253;-2.4551,-.4615,2.0233;-.348,2.7031,-1.3082;-.9452,2.9875,-2.0108;1.9692,4.6566,-.3662;-.2056,1.7346,-1.4385;1.21,3.5059,-1.0668; 0.3091372 0.2561613 0.1928931 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 8.25D-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= 523 523 523 523 523 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22870719308 -1147.22870719 1 1.143320733998e+03 -5.611319828387e+03 1.871077321787e+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. PT18269.500S Thu Jul 18 21:32:40 2024 -19.13019 -19.12945 -19.12923 -19.12677 -19.12616 -19.12512 -19.12277 -19.11984 -19.11904 -19.11845 -19.11353 -19.11332 -19.11324 -19.11179 -19.11148 -1.03024 -1.02409 -1.02274 -1.02070 -1.01644 -1.01372 -1.01114 -1.00687 -1.00606 -1.00374 -1.00015 -0.99690 -0.99173 -0.98976 -0.98708 -0.54516 -0.54276 -0.54224 -0.53829 -0.53656 -0.53506 -0.53355 -0.53164 -0.52965 -0.52776 -0.52530 -0.52336 -0.52009 -0.51823 -0.51481 -0.44528 -0.44164 -0.43255 -0.42546 -0.41883 -0.41091 -0.40726 -0.39753 -0.39556 -0.39102 -0.38912 -0.38505 -0.37798 -0.37327 -0.36303 -0.33225 -0.33127 -0.32936 -0.32838 -0.32523 -0.32369 -0.32264 -0.32240 -0.32193 -0.31922 -0.31711 -0.31473 -0.31414 -0.31271 -0.31166 -0.00125 0.02509 0.02980 0.04393 0.05384 0.06393 0.06899 0.07469 0.08183 0.09020 0.09727 0.10175 0.11149 0.11515 0.11686 0.11925 0.12639 0.13189 0.13727 0.13963 0.14017 0.15004 0.15234 0.15657 0.15876 0.16899 0.17096 0.17694 0.17884 0.18177 0.18693 0.18799 0.19181 0.19713 0.20059 0.20489 0.20945 0.21145 0.21443 0.21930 0.22072 0.22735 0.23139 0.23631 0.24213 0.24417 0.25005 0.25080 0.25377 0.25714 0.26101 0.26200 0.26753 0.27153 0.27437 0.27690 0.27945 0.28121 0.28559 0.28836 0.29269 0.29325 0.29604 0.29750 0.30052 0.30387 0.30517 0.30922 0.31796 0.32563 0.34010 0.34958 0.35290 0.35591 0.37355 0.37920 0.39942 0.41416 0.41739 0.43093 0.44848 0.45970 0.46276 0.46781 0.47709 0.49567 0.50559 0.51121 0.51667 0.52466 0.52781 0.53192 0.53850 0.54470 0.55367 0.55551 0.56913 0.58001 0.58291 0.58567 0.58712 0.59348 0.60256 0.60694 0.61362 0.61727 0.62673 0.63568 0.63955 0.64863 0.65133 0.66210 0.67963 0.68100 0.69420 0.69912 0.71133 0.71963 0.72734 0.76955 0.93985 0.95306 0.95992 0.96079 0.96786 0.97765 0.98965 0.99704 1.00152 1.00473 1.00892 1.01324 1.01831 1.02674 1.03065 1.04511 1.05112 1.05365 1.05831 1.06102 1.06738 1.06990 1.07455 1.08200 1.09012 1.09122 1.09794 1.10201 1.10818 1.10895 1.11158 1.11726 1.12524 1.12714 1.13404 1.14051 1.14795 1.15037 1.15711 1.15986 1.16887 1.18209 1.19694 1.20569 1.23680 1.24048 1.24371 1.26056 1.27008 1.28107 1.28196 1.28968 1.29882 1.30389 1.30558 1.30925 1.31927 1.32719 1.32919 1.34149 1.35087 1.35436 1.36426 1.36873 1.37877 1.38869 1.39212 1.39623 1.40725 1.41311 1.42668 1.43409 1.44045 1.45239 1.45602 1.46306 1.47115 1.47394 1.49207 1.49700 1.51032 1.51458 1.53010 1.53276 1.54174 1.55120 1.55700 1.57129 1.57580 1.58971 1.59962 1.60118 1.61121 1.62342 1.62718 1.63529 1.65423 1.66259 1.66651 1.67710 1.68429 1.69300 1.69966 1.71395 1.72569 1.73131 1.74220 1.74823 1.75725 1.76654 1.77472 1.78154 1.80063 1.80583 1.81648 1.83357 1.84360 1.85661 1.87422 1.89452 2.02535 2.02797 2.04579 2.05139 2.05597 2.05973 2.06984 2.16308 2.18890 2.21514 2.24080 2.26921 2.28883 2.30029 2.30821 2.33896 2.34180 2.34877 2.36082 2.36908 2.37528 2.37905 2.38136 2.40049 2.41356 2.44567 2.45013 2.45591 2.47181 2.51976 2.53735 2.56258 2.56929 2.57809 2.58940 2.60743 2.62061 2.68664 2.69939 2.69998 2.70262 2.71776 2.72551 2.73530 2.74390 2.74964 2.75625 2.76769 2.77437 2.77983 2.79567 2.79860 2.81524 2.83019 2.83635 2.84757 2.86237 2.90334 2.92214 2.96518 3.07251 3.08098 3.08327 3.08682 3.08954 3.08991 3.09580 3.10095 3.10599 3.10757 3.11145 3.12001 3.12150 3.12373 3.12867 3.13529 3.14564 3.15238 3.15397 3.15762 3.16117 3.16556 3.17279 3.17651 3.18165 3.19358 3.19952 3.21241 3.21716 3.22422 3.30179 3.30697 3.30996 3.31294 3.31553 3.32130 3.32298 3.32545 3.33382 3.34151 3.34860 3.36382 3.37837 3.38666 3.41208 3.68482 3.69880 3.69963 3.70632 3.72393 3.72866 3.73099 3.74020 3.74185 3.74972 3.75761 3.76221 3.76860 3.78953 3.84452 3.90306 3.91595 3.91810 3.92303 3.92858 3.93202 3.93317 3.94069 3.94493 3.94846 3.96242 3.96963 3.97738 3.99920 4.04940 4.99574 5.00587 5.01318 5.01943 5.02929 5.03068 5.04383 5.04421 5.04681 5.06108 5.06792 5.07132 5.08194 5.14707 5.24613 5.37444 5.38657 5.41299 5.42043 5.42937 5.43270 5.44784 5.45081 5.46209 5.47054 5.47481 5.51196 5.52691 5.55122 5.58062 5.65384 5.65841 5.66375 5.66735 5.67245 5.67463 5.68009 5.68507 5.70843 5.72802 5.75874 5.77975 5.79571 5.80840 5.82090 49.87892 49.88025 49.89614 49.90042 49.91251 49.91934 49.92448 49.92648 49.92774 49.94518 49.95581 49.96439 49.96512 49.97013 50.00401 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 -0.743266 0.409024 0.362110 -0.765826 0.340064 -0.707219 0.383998 0.428949 0.330919 -0.773748 0.360733 -0.789556 0.419815 -0.750550 0.360392 0.391048 -0.776058 0.400137 0.389237 -0.756634 0.389272 0.382093 -0.774232 0.351975 0.406303 -0.744419 0.417599 0.325037 -0.892773 0.475812 0.431243 -0.790787 0.343769 0.438372 -0.887656 0.467027 0.427379 -0.780000 0.393191 0.375092 -0.745147 0.336853 0.315664 0.405490 0.419274 0.00000 -6.6923 2.4781 -5.9359 9.2824 -78.4007 -99.3622 -116.7988 -12.8377 5.8419 8.5899 19.7865 -1.1750 -18.6115 -12.8377 5.8419 8.5899 -107.7000 17.7469 -56.6791 11.2202 4.2568 -12.9550 -78.2829 20.2868 -39.1182 -22.1099 -2155.0225 -2112.6009 -1273.9628 -132.8837 -92.2966 -160.1551 42.9847 111.0189 63.8751 -1164.1211 -803.3133 -735.0810 156.8123 59.6808 6.8683 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HORCAJUELO LAMSABHI 18-Jul-2024 0 Wavefunction 15-agua/ CONF335 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2287072 RMSD=1.209e-09 Dipole=2.1179886,-1.8787272,2.3068307 Quadrupole=12.7654617,2.5411987,-15.3066604,-10.3889154,-2.3599982,-6.3019575 PG=C01 [X(H30O15)] 0 1.9878728983 3.7727014596 1.2815009315 0 -1.5609149617 3.3277771753 -0.0053601731 0 0.1231027236 2.4750121719 -0.9428694129 0 2.7904126461 -2.1026979735 -1.4820788386 0 3.511727411 -2.345843928 -2.0758119363 0 2.6874738383 0.6115369051 -1.2113949093 0 2.6910698011 0.7698030342 -0.244525697 0 2.834628972 -1.1185929049 -1.3890103655 0 1.7580062237 0.7507891984 -1.4618856861 0 -2.478968147 3.1054400511 0.2860790396 0 -2.9420259843 3.9434640506 0.403453804 0 0.0467076879 3.4148435169 -0.6852424549 0 0.7351693189 3.5549077186 0.0003928869 0 -2.8872829372 1.1295555748 -1.6821277718 0 -2.8959084128 1.8657269147 -1.0389548622 0 -3.1789334897 0.3482107889 -1.1674014276 0 -1.5718919792 -2.9589165578 -0.4964227021 0 -0.9721283878 -2.6269508619 -1.2022883272 0 -1.0149486223 -2.9691571833 0.3079307225 0 -2.6333554952 0.7860965662 1.8509438212 0 -2.6220124223 1.6318292059 1.3590205608 0 -3.0213593742 0.1391189567 1.2271091131 0 -3.4715497716 -1.0695385347 -0.0734814189 0 -4.3327301398 -1.5033604462 -0.104456117 0 -2.7968052607 -1.7790248612 -0.2291114417 0 2.7069563132 -3.2902077567 0.9922768218 0 2.7847502493 -2.8989090157 0.0921561375 0 2.8837232996 -4.2318555553 0.8760640419 0 -0.1863641102 0.6475227154 -1.3429168475 0 -1.1363036899 0.8204197837 -1.5439617307 0 -0.1751935861 0.3413386942 -0.4060209268 0 0.1313900038 -2.798975556 1.7093062192 0 -0.0378911868 -3.1504033998 2.5918693363 0 1.0662273515 -3.0328753167 1.4892705237 0 -0.0780717884 -0.0790805445 1.3163187115 0 -0.0492451893 -1.0447052864 1.4937378738 0 -0.9632610051 0.2368682326 1.6127533921 0 0.1307711112 -1.911749172 -2.4244845682 0 0.0222479062 -0.9813554737 -2.1329635593 0 1.0508362942 -2.1220548185 -2.170710471 0 2.3577628274 1.0643123998 1.5296693242 0 2.8811656556 0.6574252223 2.2308288839 0 2.7812662515 4.1404295364 0.873210727 0 1.4627229648 0.6491212336 1.5733513709 0 2.1931638935 2.8229832871 1.4297837078 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:1.9879,3.7727,1.2815;-1.5609,3.3278,-.0054;.1231,2.475,-.9429;2.7904,-2.1027,-1.4821;3.5117,-2.3458,-2.0758;2.6875,.6115,-1.2114;2.6911,.7698,-.2445;2.8346,-1.1186,-1.389;1.758,.7508,-1.4619;-2.479,3.1054,.2861;-2.942,3.9435,.4035;.0467,3.4148,-.6852;.7352,3.5549,.0004;-2.8873,1.1296,-1.6821;-2.8959,1.8657,-1.039;-3.1789,.3482,-1.1674;-1.5719,-2.9589,-.4964;-.9721,-2.627,-1.2023;-1.0149,-2.9692,.3079;-2.6334,.7861,1.8509;-2.622,1.6318,1.359;-3.0214,.1391,1.2271;-3.4716,-1.0695,-.0735;-4.3327,-1.5034,-.1045;-2.7968,-1.779,-.2291;2.707,-3.2902,.9923;2.7847,-2.8989,.0922;2.8837,-4.2319,.8761;-.1864,.6475,-1.3429;-1.1363,.8204,-1.544;-.1752,.3413,-.406;.1314,-2.799,1.7093;-.0379,-3.1504,2.5919;1.0662,-3.0329,1.4893;-.0781,-.0791,1.3163;-.0492,-1.0447,1.4937;-.9633,.2369,1.6128;.1308,-1.9117,-2.4245;.0222,-.9814,-2.133;1.0508,-2.1221,-2.1707;2.3578,1.0643,1.5297;2.8812,.6574,2.2308;2.7813,4.1404,.8732;1.4627,.6491,1.5734;2.1932,2.823,1.4298; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF335/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/ CONF335 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 1449.7271326781 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) -0.0489964612 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.801035 0.000000 3.179495 2.107616 0.000000 6.542306 7.113706 5.325478 0.000000 7.143548 7.887233 6.000582 0.965367 0.000000 4.086188 5.184717 3.181296 2.729640 3.189469 0.000000 3.441023 4.967877 3.160677 3.129324 3.705988 0.979743 0.000000 5.636789 6.403554 4.523872 0.989485 1.560866 1.745437 2.212802 0.000000 4.087904 4.447198 2.432125 3.034577 3.611313 0.972649 1.533928 2.158476 0.000000 4.624800 0.988530 2.945934 7.616919 8.437029 5.929090 5.697897 6.991616 5.152835 0.000000 5.010392 1.566418 3.655674 8.542374 9.346287 6.738007 6.497982 7.887147 5.980215 0.964616 0.000000 2.786443 1.747647 0.977492 6.213383 6.864806 3.887031 3.766049 5.368411 3.260200 2.723644 3.224473 0.000000 1.804976 2.307298 1.559020 6.199214 6.843886 3.734080 3.412087 5.308463 3.323783 3.257962 3.719570 0.981679 0.000000 6.287802 3.066428 3.379227 6.536338 7.292511 5.618527 5.771840 6.154703 4.665906 2.818631 3.502960 3.850276 4.672833 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AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1109,3.8332,-.8493;3.621,.5033,.1898;1.95,1.3621,1.145;-3.3593,1.0689,1.4394;-3.9807,1.4845,2.0502;-1.0197,2.4745,1.398;-.8494,2.6546,.4501;-2.5557,1.6462,1.4341;-.4065,1.7487,1.6061;3.9475,-.3568,-.1717;4.9065,-.2803,-.2427;2.789,1.8303,.9653;2.559,2.5466,.3347;2.4351,-1.9521,1.5925;3.0825,-1.5007,1.0157;1.9612,-2.5692,.9966;-1.6563,-2.948,.1362;-1.7345,-2.3341,.9011;-1.9355,-2.4116,-.633;2.1545,-1.5904,-1.9367;2.8361,-1.1707,-1.374;1.7988,-2.3234,-1.3941;.979,-3.476,-.2303;1.0842,-4.4334,-.286;.0106,-3.3097,-.098;-4.206,.5922,-1.1288;-3.9579,.7833,-.1953;-5.0955,.2204,-1.0842;.5724,.0783,1.3678;1.227,-.6417,1.5284;.3485,.0111,.4102;-2.3605,-1.2283,-1.9467;-2.5261,-1.476,-2.8645;-3.0753,-.5937,-1.6946;.0145,.0284,-1.3336;-.8023,-.4522,-1.5916;.774,-.513,-1.6518;-1.7876,-1.1413,2.2413;-.9376,-.7019,2.0253;-2.4551,-.4615,2.0233;-.348,2.7031,-1.3082;-.9452,2.9875,-2.0108;1.9692,4.6566,-.3662;-.2056,1.7346,-1.4385;1.21,3.5059,-1.0668; 0.3091372 0.2561613 0.1928931 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= 4.57D-05 NBF= 855 NBsUse= 855 1.00D-06 EigRej= -1.00D+00 NBFU= 855 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 934 934 934 934 934 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.24045442865 -1147.26833869256 -0.027884263906 -1147.26844853884 -0.000109846284 -1147.26846791266 -0.000019373818 -1147.26847841841 -0.000010505744 -1147.26847849954 -0.000000081136 -1147.26847853119 -0.000000031647 -1147.26847853149 -0.000000000301 -1147.26847853153 -0.000000000037 -1147.26847853 9 1.143219354490e+03 -5.611657111717e+03 1.871476213287e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15097683824 LenY= 15096789854 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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6.03569 6.93751 6.94818 6.95692 6.95976 6.96501 6.96857 6.98203 6.99096 6.99521 7.00415 7.00996 7.01166 7.01987 7.02661 7.02926 7.03397 7.03765 7.04178 7.04617 7.06883 7.07516 7.08018 7.09708 7.10955 7.12108 7.12896 7.13345 7.14636 7.15098 7.19560 14.37019 14.37171 14.37882 14.38053 14.38296 14.38709 14.38997 14.39208 14.39513 14.39887 14.40004 14.40215 14.40290 14.40444 14.40504 14.40835 14.40936 14.41358 14.41701 14.42319 14.42526 14.43369 14.43750 14.43965 14.44424 14.44652 14.44865 14.45424 14.45525 14.45978 14.46161 14.46870 14.47236 14.47675 14.48316 14.49072 14.50008 14.50649 14.50859 14.51498 14.51877 14.52490 14.53895 14.55024 14.59711 14.65933 14.67541 14.67765 14.67964 14.68165 14.68257 14.68866 14.69538 14.69769 14.70157 14.70421 14.71557 14.72358 14.72544 14.82604 15.05218 15.05497 15.06111 15.06323 15.06764 15.06888 15.07181 15.07621 15.07903 15.08156 15.08508 15.08927 15.09259 15.09464 15.12956 50.00819 50.01583 50.03166 50.03612 50.03660 50.04048 50.05121 50.05557 50.06231 50.07271 50.07680 50.08998 50.10159 50.11736 50.14525 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 -0.800268 0.479030 0.436845 -0.805859 0.302058 -0.766960 0.406111 0.512253 0.333035 -0.769732 0.311842 -0.905870 0.464176 -0.824077 0.386397 0.422393 -0.870608 0.449738 0.424862 -0.855915 0.413189 0.422432 -0.769057 0.304408 0.469122 -0.812525 0.496356 0.303015 -0.943912 0.485828 0.519891 -0.791923 0.297640 0.495582 -0.955881 0.495977 0.465408 -0.874313 0.452926 0.405666 -0.770603 0.301284 0.292557 0.481855 0.485627 -0.00000 -6.5111 2.4263 -5.7727 9.0336 -77.8026 -98.3048 -114.9782 -12.2668 5.7370 8.2284 19.2259 -1.2762 -17.9497 -12.2668 5.7370 8.2284 -103.0517 16.3571 -54.9890 10.7376 5.7474 -12.6335 -76.2124 18.9213 -37.6621 -21.5249 -2156.8122 -2101.4357 -1258.0932 -124.2650 -90.1667 -152.3216 42.0432 108.6330 61.6876 -1151.8001 -791.0073 -725.6585 151.3650 57.1589 5.7647 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HORCAJUELO LAMSABHI 18-Jul-2024 0 Single Point 15-agua/ CONF335 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2684785 RMSD=3.372e-09 Dipole=2.0657224,-1.8245107,2.2439845 Quadrupole=12.182438,2.5784072,-14.7608452,-10.0857914,-2.2122581,-6.1123749 PG=C01 [X(H30O15)] 0 1.9878728983 3.7727014596 1.2815009315 0 -1.5609149617 3.3277771753 -0.0053601731 0 0.1231027236 2.4750121719 -0.9428694129 0 2.7904126461 -2.1026979735 -1.4820788386 0 3.511727411 -2.345843928 -2.0758119363 0 2.6874738383 0.6115369051 -1.2113949093 0 2.6910698011 0.7698030342 -0.244525697 0 2.834628972 -1.1185929049 -1.3890103655 0 1.7580062237 0.7507891984 -1.4618856861 0 -2.478968147 3.1054400511 0.2860790396 0 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