Gaussian 16 GINC-CABRERA LAMSABHI Optimization 15-agua/ CONF446 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:1.6643,-1.8758,-.9554;-3.7306,.2972,-.4355;1.0238,3.3951,-.0247;-.0822,-.1661,2.3132;-.4409,.3914,1.5869;3.9079,-1.0869,.244;4.2843,-.4203,-.3654;-.0089,-1.0711,1.9301;3.472,-.5473,.9303;-3.6915,.974,.2897;-4.3838,1.6161,.1063;.1985,3.8457,.2402;.346,4.0883,1.1601;2.4638,.6672,1.8881;1.5552,.3586,2.1177;2.8178,1.0689,2.6875;.1199,-2.667,1.2099;.6414,-2.4619,.4101;-.8019,-2.7509,.9031;-1.0179,1.3849,.2825;-1.9984,1.3802,.2464;-.7175,2.3185,.3138;-3.1089,-.7531,2.4334;-2.1851,-.5241,2.6092;-3.4076,-.0725,1.8027;4.754,1.0273,-1.3795;4.5846,.7873,-2.2959;3.9597,1.5296,-1.1117;-2.5952,-2.6333,.5231;-2.8327,-2.0163,1.2543;-3.0831,-3.4433,.7037;-3.6199,-.9812,-1.5097;-2.8904,-.8026,-2.1419;-3.2657,-1.6488,-.8929;-1.6102,-.4903,-3.3237;-.842,-.1534,-2.8156;-1.9177,.27,-3.8264;.4738,.4446,-1.7767;-.1177,.7135,-1.0377;.8901,-.3971,-1.4885;2.3571,2.1651,-.4703;1.7799,1.602,-1.0219;1.8667,-2.5008,-1.6589;2.3832,1.7009,.3924;2.5365,-1.6253,-.5509; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6372139/Gau-226402.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6372139/" chk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF446/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/ CONF446 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 1 2 2 3 3 4 4 4 5 6 6 6 7 8 9 10 10 10 12 12 14 14 14 17 17 19 20 20 20 23 23 23 26 26 28 29 29 29 32 32 33 35 35 36 38 38 38 41 41 18 40 43 45 10 32 12 41 5 8 15 20 7 9 45 26 17 14 11 21 25 13 22 15 16 44 18 19 29 21 22 39 24 25 30 27 28 41 30 31 34 33 34 35 36 37 38 39 40 42 42 44 1.804 1.7522 0.9626 0.9935 0.9928 1.6734 0.9769 1.8679 0.9833 0.9855 1.7305 1.7383 0.9785 0.9759 1.6741 1.8288 1.7556 1.8462 0.9619 1.7417 1.8615 0.9628 1.7824 0.9867 0.9621 1.8199 0.9766 0.9751 1.8369 0.9811 0.9812 1.7332 0.9678 0.9748 1.75 0.9623 0.9773 1.8394 0.9857 0.9627 1.8504 0.9817 0.9755 1.77 0.9807 0.9619 1.78 0.984 0.9822 1.9014 0.977 0.98 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 18 18 18 40 40 43 5 5 8 7 7 9 2 2 2 11 11 21 3 3 13 9 9 9 15 15 16 8 8 18 5 5 5 21 21 22 24 24 25 10 7 7 27 19 19 19 30 30 31 2 2 33 33 33 36 36 36 36 39 39 40 3 3 3 28 28 42 1 1 1 1 1 1 4 4 4 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 14 14 14 17 17 17 20 20 20 20 20 20 23 23 23 25 26 26 26 29 29 29 29 29 29 32 32 32 35 35 35 38 38 38 38 38 38 41 41 41 41 41 41 40 43 45 43 45 45 8 15 15 9 45 45 11 21 25 21 25 25 13 22 22 15 16 44 16 44 44 18 19 19 21 22 39 22 39 39 25 30 30 23 27 28 28 30 31 34 31 34 34 33 34 34 36 37 37 39 40 42 40 42 42 28 42 44 42 44 44 104.7125 117.4811 105.7573 114.7391 107.3938 106.0643 105.1094 95.1539 99.4484 103.4797 103.7962 98.3872 106.7098 100.3189 102.5021 122.6339 129.7912 90.1755 104.23 92.8748 104.7837 114.7023 120.3142 88.3658 106.0228 109.1544 117.513 100.6201 97.9302 105.3817 110.8935 114.7214 100.2358 108.1644 119.2855 103.522 104.1715 98.1963 96.6881 164.8281 106.5803 92.6439 104.2448 96.9987 113.7129 123.1001 105.3934 98.4691 114.0509 108.8783 98.0979 105.1794 106.3369 104.9051 104.4533 94.9262 101.3433 160.7297 105.5852 87.0414 96.5494 158.8348 95.3052 96.9453 96.8197 96.9015 103.872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 10 12 4 6 4 6 4 1 17 10 12 26 23 32 29 35 20 1 38 14 1 10 12 4 6 4 6 4 1 17 10 12 26 23 32 29 35 20 1 38 14 1 2 3 5 7 8 9 15 18 19 21 22 28 30 33 34 36 39 40 42 44 45 2 3 5 7 8 9 15 18 19 21 22 28 30 33 34 36 39 40 42 44 45 32 41 20 26 17 14 14 17 29 20 20 41 29 35 32 38 38 38 41 41 6 32 41 20 26 17 14 14 17 29 20 20 41 29 35 32 38 38 38 41 41 6 6 4 1 2 2 17 1 2 3 19 6 1 2 3 3 2 9 4 4 1 3 6 4 1 2 2 17 1 2 3 19 6 1 2 3 3 2 9 4 4 1 3 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 172.7691 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 167.8614 178.7357 171.9175 179.1543 179.1327 174.8122 178.6558 173.0109 166.4049 166.8398 169.8715 174.9123 181.5148 172.3715 175.6566 177.6649 179.6048 169.0264 173.9578 174.8446 174.2937 173.5233 181.5659 173.1578 178.9411 193.5627 175.2361 187.7501 188.4312 181.5212 184.1394 175.423 173.39 181.0386 188.8286 178.6066 187.9126 178.6268 182.5019 182.2726 176.0361 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 18 18 40 40 43 43 40 40 43 43 45 45 18 18 18 43 43 43 45 45 45 5 5 5 8 8 8 5 5 15 15 8 8 8 15 15 15 7 7 7 45 45 45 9 9 45 45 2 2 2 11 11 11 25 25 25 11 11 21 21 25 25 3 3 3 13 13 13 13 13 13 22 22 22 2 11 21 9 9 9 15 15 15 16 16 16 8 8 8 18 18 18 5 5 5 21 21 21 22 22 22 24 30 24 24 24 25 25 25 7 7 7 27 27 27 19 19 30 30 31 31 2 2 34 34 33 33 33 37 37 37 36 36 36 39 39 39 40 40 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 10 10 10 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 32 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 6 6 6 6 6 6 17 17 17 17 17 17 38 38 38 38 38 38 38 38 38 14 14 14 14 14 14 17 17 17 17 20 20 20 20 20 20 14 14 14 14 14 14 26 26 26 26 20 20 20 20 20 20 20 20 20 32 32 32 32 32 32 20 20 20 20 20 20 41 41 41 41 41 41 25 25 25 41 41 41 41 41 41 41 41 41 29 29 29 29 29 29 38 38 38 38 38 38 38 38 38 25 25 29 29 29 29 29 29 41 41 41 41 41 41 32 32 32 32 32 32 35 35 35 35 38 38 38 38 38 38 41 41 41 41 41 41 41 41 41 7 9 7 9 7 9 8 19 8 19 8 19 36 39 42 36 39 42 36 39 42 9 16 44 9 16 44 18 19 18 19 21 22 39 21 22 39 15 16 44 15 16 44 27 28 27 28 5 22 39 5 22 39 5 22 39 33 34 33 34 33 34 5 21 39 5 21 39 28 42 44 28 42 44 23 23 23 3 28 42 3 28 42 3 28 42 30 31 34 30 31 34 36 40 42 36 40 42 36 40 42 10 10 19 31 34 19 31 34 3 42 44 3 42 44 2 33 2 33 2 33 36 37 36 37 39 40 42 39 40 42 3 28 44 3 28 44 3 28 44 -154.8981 -49.3355 -45.3423 60.2202 78.7105 -175.727 -43.8057 56.4719 -173.3087 -73.0311 68.315 168.5926 -81.4265 17.2941 105.7844 49.1612 147.8818 -123.628 166.6064 -94.673 -6.1828 -100.5584 121.7229 -5.7769 5.2316 -132.4871 100.0131 53.0745 -54.1842 -44.7183 -151.9771 87.4596 -149.3107 -39.5373 -171.663 -48.4333 61.34 136.6499 -91.0388 28.2874 32.2237 164.535 -76.1388 -137.04 -32.3514 -36.7625 67.926 -98.2471 134.5437 11.1548 143.3639 16.1548 -107.2341 3.8809 -123.3282 113.2829 101.058 -151.0844 -28.8607 78.9968 -120.0332 -12.1757 69.2834 -161.4238 -34.3669 -34.9566 94.3362 -138.607 -95.2517 142.8295 38.7437 161.0776 39.1588 -64.927 38.3732 162.9819 -62.2388 167.3948 -27.9445 69.8728 52.4986 -142.8407 -45.0234 -69.6281 95.0326 -167.1501 -26.6471 -135.5529 75.7438 -128.2026 122.8916 -25.8118 118.4621 13.435 -80.9831 -4.3926 -109.4197 156.1622 -123.5151 131.4579 37.0397 72.5616 -27.6717 13.4067 130.9728 -110.598 118.289 -124.1449 -5.7157 160.4175 -73.1429 31.1889 -93.6013 32.8383 137.1701 -88.3539 21.6546 13.0563 123.0648 122.7878 -127.2037 44.6515 -65.7853 -60.2237 -170.6604 -21.7775 84.8551 -112.6761 88.1163 -165.2511 -2.7823 48.2509 -115.6903 145.5384 -37.8457 158.2131 59.4417 -142.9311 53.1278 -45.6436 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1438.4737253595 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 1.06D-04 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Berny optimization. local minimum Step number 39 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00034 0.00076 0.00142 0.00229 0.00247 0.00262 0.00283 0.00312 0.00345 0.00361 0.00392 0.00439 0.00497 0.00510 0.00549 0.00594 0.00636 0.00692 0.00793 0.00950 0.01095 0.01172 0.01368 0.01399 0.01556 0.01684 0.01877 0.02147 0.02194 0.02401 0.02575 0.02797 0.03001 0.03122 0.03247 0.03358 0.03525 0.03534 0.03651 0.03787 0.03907 0.03960 0.03990 0.04135 0.04193 0.04255 0.04374 0.04467 0.04516 0.04549 0.04642 0.04818 0.04862 0.04911 0.04961 0.05058 0.05113 0.05203 0.05288 0.05342 0.05485 0.05510 0.05559 0.05632 0.05704 0.05767 0.05791 0.05825 0.05910 0.06022 0.06142 0.06161 0.06208 0.06367 0.06397 0.06422 0.06449 0.06534 0.06609 0.06722 0.06841 0.06898 0.06902 0.07065 0.07280 0.07413 0.07482 0.07615 0.07866 0.07995 0.08099 0.08465 0.08743 0.08875 0.09601 0.10043 0.10160 0.11022 0.17489 0.37378 0.39691 0.40833 0.42264 0.42509 0.43753 0.46313 0.46978 0.47339 0.47873 0.48058 0.48525 0.48630 0.49194 0.49453 0.49679 0.49950 0.50353 0.50862 0.51217 0.51481 0.52187 0.53861 0.54847 0.54928 0.54947 0.55002 0.55051 0.55083 0.55652 -5.36029791e-06 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 3.39798 3.37181 1.82371 1.87235 1.87152 3.27201 1.85569 3.46509 1.86064 1.86332 3.34076 3.30412 1.85108 1.85117 3.26723 3.50831 3.35269 3.44789 1.82281 3.37695 3.48090 1.82385 3.44206 1.86625 1.82361 3.43592 1.85141 1.84842 3.48277 1.85197 1.85314 3.32341 1.83965 1.84984 3.35713 1.82387 1.85697 3.43192 1.86539 1.82414 3.48275 1.85559 1.84988 3.41152 1.86099 1.82363 3.36327 1.86045 1.85648 3.51375 1.85442 1.85607 1.71030 2.07683 1.89513 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-0.00012 -0.00020 -0.00023 -0.00037 -0.00040 -0.00021 0.00004 0.00026 0.00051 -0.00001 0.00024 0.00002 0.00020 0.00030 -0.00015 0.00003 0.00013 -0.00012 0.00006 0.00016 -0.00008 -0.00006 -0.00023 -0.00010 -0.00007 -0.00024 0.00021 0.00015 0.00031 0.00024 -0.00004 0.00025 0.00018 -0.00011 0.00017 0.00010 -0.00036 -0.00038 -0.00023 -0.00012 -0.00014 0.00001 0.00029 0.00024 0.00032 0.00026 0.00002 -0.00045 -0.00009 -0.00038 -0.00085 -0.00049 -0.00010 -0.00056 -0.00021 0.00051 0.00051 -0.00006 -0.00005 -0.00002 -0.00001 -0.00021 0.00003 -0.00016 -0.00017 0.00007 -0.00013 -0.00108 -0.00039 -0.00039 -0.00065 0.00004 0.00005 -0.00067 -0.00113 -0.00077 0.00022 0.00036 0.00020 0.00016 0.00030 0.00014 0.00013 0.00027 0.00010 -0.00000 0.00019 -0.00015 -0.00010 0.00010 -0.00025 0.00025 -0.00010 -0.00018 0.00039 0.00004 -0.00005 0.00059 0.00023 0.00015 0.00093 0.00084 -0.00001 -0.00026 -0.00024 0.00000 -0.00025 -0.00022 0.00011 -0.00036 -0.00036 0.00002 -0.00046 -0.00045 0.00025 0.00006 -0.00004 -0.00023 -0.00008 -0.00027 0.00008 0.00028 0.00004 0.00025 -0.00024 -0.00014 -0.00035 -0.00080 -0.00070 -0.00092 0.00003 0.00012 0.00001 -0.00002 0.00007 -0.00004 -0.00007 0.00003 -0.00008 3.39778 3.37176 1.82370 1.87235 1.87153 3.27196 1.85570 3.46487 1.86063 1.86332 3.34093 3.30411 1.85107 1.85117 3.26715 3.50830 3.35266 3.44778 1.82281 3.37698 3.48097 1.82384 3.44230 1.86623 1.82361 3.43614 1.85142 1.84840 3.48297 1.85196 1.85312 3.32334 1.83965 1.84984 3.35713 1.82387 1.85698 3.43184 1.86539 1.82414 3.48262 1.85561 1.84989 3.41138 1.86101 1.82363 3.36302 1.86047 1.85648 3.51351 1.85444 1.85606 1.71013 2.07690 1.89527 2.05436 1.85624 1.85660 1.83930 1.65094 1.75370 1.81146 1.81163 1.72939 1.86606 1.81400 1.79400 2.19823 2.23747 1.48291 1.83376 1.62425 1.92540 2.01378 2.09701 1.47303 1.85686 1.89891 2.10435 1.77356 1.75101 1.85230 1.97378 2.03608 1.63296 1.89689 2.07518 1.84098 1.82852 1.76170 1.69506 2.92688 1.92012 1.58344 1.83198 1.66568 2.01247 2.08034 1.84953 1.72878 2.03217 1.90172 1.72154 1.84521 1.84527 1.92885 1.83571 1.70928 1.78764 2.73080 1.86258 1.53694 1.70206 2.70194 1.68518 1.70093 1.72214 1.71362 1.81473 2.99249 2.98081 3.15249 2.98268 3.12649 3.12745 3.02115 3.13525 3.03803 2.85556 2.85648 2.99871 3.03274 3.13904 3.03345 3.06467 3.13086 3.18213 2.96746 3.05061 3.03205 3.02687 2.99809 3.13034 3.02647 3.15614 3.30926 3.04568 3.30029 3.33524 3.13346 3.20960 3.00797 2.98650 3.16058 3.29885 3.06383 3.33758 3.08276 3.17269 3.13618 3.06680 -2.68214 -0.83222 -0.89516 0.95475 1.32110 -3.11217 -0.78994 1.01448 -3.03882 -1.23440 1.11770 2.92212 -1.46213 0.34316 1.91228 0.79981 2.60510 -2.10897 2.86036 -1.61754 -0.04842 -1.74893 2.11115 -0.18383 0.10055 -2.32256 1.66565 0.94211 -0.95984 -0.76786 -2.66980 1.51474 -2.55269 -0.64222 -2.98164 -0.76590 1.14457 2.36073 -1.61218 0.49763 0.52680 2.83707 -1.33630 -2.40245 -0.57201 -0.64060 1.18985 -1.65435 2.30031 0.10919 2.46209 0.13357 -2.05756 0.11676 -2.21176 1.88030 1.87924 -2.51042 -0.51099 1.38254 -2.01357 -0.12004 1.09998 -2.82246 -0.58413 -0.73481 1.62593 -2.41892 -1.58089 2.56530 0.74298 2.78503 0.64804 -1.17429 0.39249 2.55561 -1.40822 2.98436 -0.48783 1.26366 0.98559 -2.48660 -0.73511 -1.17764 1.63335 -2.89834 -0.43872 -2.33433 1.32738 -2.24858 2.13900 -0.48248 2.11719 0.22549 -1.43531 0.00364 -1.88807 2.73432 -2.09478 2.29671 0.63591 1.50350 -0.30007 0.18820 2.25926 -1.89919 2.03415 -2.17797 -0.05324 2.69923 -1.28680 0.54304 -1.68179 0.61537 2.44521 -1.56656 0.36403 0.16663 2.09721 2.10979 -2.24281 0.78510 -1.19057 -1.05298 -3.02865 -0.40685 1.48755 -2.17446 1.62994 -2.75884 -0.13768 1.06873 -1.74758 2.78149 -0.65918 2.80769 1.05357 -2.51413 0.95274 -0.80137 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000008 0.001578 0.000307 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.002950e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 1 2 2 3 3 4 4 4 5 6 6 6 7 8 9 10 10 10 12 12 14 14 14 17 17 19 20 20 20 23 23 23 26 26 28 29 29 29 32 32 33 35 35 36 38 38 38 41 41 18 40 43 45 10 32 12 41 5 8 15 20 7 9 45 26 17 14 11 21 25 13 22 15 16 44 18 19 29 21 22 39 24 25 30 27 28 41 30 31 34 33 34 35 36 37 38 39 40 42 42 44 1.7981 1.7843 0.9651 0.9908 0.9904 1.7315 0.982 1.8336 0.9846 0.986 1.7679 1.7485 0.9795 0.9796 1.7289 1.8565 1.7742 1.8245 0.9646 1.787 1.842 0.9651 1.8215 0.9876 0.965 1.8182 0.9797 0.9781 1.843 0.98 0.9806 1.7587 0.9735 0.9789 1.7765 0.9652 0.9827 1.8161 0.9871 0.9653 1.843 0.9819 0.9789 1.8053 0.9848 0.965 1.7798 0.9845 0.9824 1.8594 0.9813 0.9822 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 18 18 18 40 40 43 5 5 8 7 7 9 2 2 2 11 11 21 3 3 13 9 9 9 15 15 16 8 8 18 5 5 5 21 21 22 24 24 25 10 7 7 27 19 19 19 30 30 31 2 2 33 33 33 36 36 36 36 39 39 40 3 3 3 28 28 42 1 1 1 1 1 1 4 4 4 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 14 14 14 17 17 17 20 20 20 20 20 20 23 23 23 25 26 26 26 29 29 29 29 29 29 32 32 32 35 35 35 38 38 38 38 38 38 41 41 41 41 41 41 40 43 45 43 45 45 8 15 15 9 45 45 11 21 25 21 25 25 13 22 22 15 16 44 16 44 44 18 19 19 21 22 39 22 39 39 25 30 30 23 27 28 28 30 31 34 31 34 34 33 34 34 36 37 37 39 40 42 40 42 42 28 42 44 42 44 44 97.9931 118.9933 108.5832 117.721 106.3423 106.3728 105.3847 94.5971 100.4809 103.788 103.8131 99.0837 106.9203 103.9282 102.7939 125.9238 128.2175 84.9677 105.0659 93.0632 110.3416 115.3755 120.1515 84.4075 106.3911 108.8042 120.5604 101.6157 100.3118 106.1294 113.0922 116.639 93.5636 108.6845 118.9073 105.4865 104.7677 100.9324 97.1189 167.7019 110.0188 90.7325 104.9651 95.4503 115.3129 119.1813 105.9717 99.0523 116.4318 108.9705 98.6311 105.7238 105.7287 110.5444 105.176 97.9347 102.4069 156.4883 106.7161 88.0545 97.5173 154.8081 96.5526 97.4565 98.6827 98.1745 103.9769 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 10 12 4 6 4 6 4 1 17 10 12 26 23 32 29 35 20 1 38 14 1 10 12 4 6 4 6 4 1 17 10 12 26 23 32 29 35 20 1 38 14 2 3 5 7 8 9 15 18 19 21 22 28 30 33 34 36 39 40 42 44 45 2 3 5 7 8 9 15 18 19 21 22 28 30 33 34 36 39 40 42 44 32 41 20 26 17 14 14 17 29 20 20 41 29 35 32 38 38 38 41 41 6 32 41 20 26 17 14 14 17 29 20 20 41 29 35 32 38 38 38 41 41 6 4 1 2 2 17 1 2 3 19 6 1 2 3 3 2 9 4 4 1 3 6 4 1 2 2 17 1 2 3 19 6 1 2 3 3 2 9 4 4 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 171.4529 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 170.78 180.6309 170.8938 179.1338 179.201 173.0951 179.6422 174.0728 163.6088 163.6725 171.8057 173.7558 179.8521 173.8136 175.5864 179.3859 182.3204 170.0286 174.784 173.7319 173.4184 171.7851 179.3545 173.3971 180.8301 189.6159 174.4982 189.0937 191.0914 179.5343 183.9077 172.3427 171.1025 181.0925 189.0039 175.5463 191.2255 176.6395 181.7836 179.69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 18 18 40 40 43 43 40 40 43 43 45 45 18 18 18 43 43 43 45 45 45 5 5 5 8 8 8 5 5 15 15 8 8 8 15 15 15 7 7 7 45 45 45 9 9 45 45 2 2 2 11 11 11 25 25 25 11 11 21 21 25 25 3 3 3 13 13 13 13 13 13 22 22 22 2 11 21 9 9 9 15 15 15 16 16 16 8 8 8 18 18 18 5 5 5 21 21 21 22 22 22 24 30 24 24 24 25 25 25 7 7 7 27 27 27 19 19 30 30 31 31 2 2 34 34 33 33 33 37 37 37 36 36 36 39 39 39 40 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 10 10 10 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 32 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 38 38 6 6 6 6 6 6 17 17 17 17 17 17 38 38 38 38 38 38 38 38 38 14 14 14 14 14 14 17 17 17 17 20 20 20 20 20 20 14 14 14 14 14 14 26 26 26 26 20 20 20 20 20 20 20 20 20 32 32 32 32 32 32 20 20 20 20 20 20 41 41 41 41 41 41 25 25 25 41 41 41 41 41 41 41 41 41 29 29 29 29 29 29 38 38 38 38 38 38 38 38 38 25 25 29 29 29 29 29 29 41 41 41 41 41 41 32 32 32 32 32 32 35 35 35 35 38 38 38 38 38 38 41 41 41 41 41 41 41 41 7 9 7 9 7 9 8 19 8 19 8 19 36 39 42 36 39 42 36 39 42 9 16 44 9 16 44 18 19 18 19 21 22 39 21 22 39 15 16 44 15 16 44 27 28 27 28 5 22 39 5 22 39 5 22 39 33 34 33 34 33 34 5 21 39 5 21 39 28 42 44 28 42 44 23 23 23 3 28 42 3 28 42 3 28 42 30 31 34 30 31 34 36 40 42 36 40 42 36 40 42 10 10 19 31 34 19 31 34 3 42 44 3 42 44 2 33 2 33 2 33 36 37 36 37 39 40 42 39 40 42 3 28 44 3 28 44 3 28 -153.67 -47.6758 -51.2775 54.7168 75.7144 -178.2913 -45.2481 58.123 -174.1267 -70.7555 64.0401 167.4112 -83.7752 19.65 109.5483 45.8341 149.2593 -120.8423 163.8933 -92.6815 -2.7831 -100.2017 120.9631 -10.5196 5.7667 -133.0685 95.4488 53.9665 -55.003 -44.0125 -152.982 86.7906 -146.2727 -36.8068 -170.8292 -43.8925 65.5734 135.2803 -92.3494 28.525 30.19 162.5603 -76.5653 -137.6672 -32.7871 -36.7217 68.1584 -94.7881 131.824 6.2611 141.0893 7.7015 -117.8615 6.6958 -126.692 107.745 107.6433 -143.8657 -29.2745 79.2165 -115.368 -6.877 63.0362 -161.7171 -33.4586 -42.0918 93.1549 -138.5866 -90.516 147.0037 42.592 159.6077 37.1274 -67.2843 22.5263 146.4907 -80.6409 170.9787 -27.9713 72.3913 56.461 -142.489 -42.1265 -67.4812 93.5688 -166.0687 -25.1369 -133.758 76.0616 -128.8287 122.5502 -27.6302 121.2918 12.9254 -82.2264 0.186 -108.1803 156.6678 -120.0554 131.5782 36.4264 86.0906 -17.2404 10.7834 129.4611 -108.8022 116.548 -124.7743 -3.0376 154.6477 -73.7075 31.1346 -96.3606 35.2842 140.1263 -89.772 20.8536 9.549 120.1747 120.8865 -128.4878 44.9785 -68.2308 -60.3339 -173.5433 -23.2969 85.2385 -124.5675 93.4349 -158.0297 -7.8357 61.2325 -100.136 159.3668 -37.7668 160.8647 60.3675 -144.0452 54.5864 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0484302911 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 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AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2416,-2.2352,1.0299;3.5889,1.2379,.5771;-1.8604,3.0008,-.3005;.2698,-.287,-2.2859;.4181,.4136,-1.6102;-3.5581,-1.9582,-.3573;-4.1076,-1.3755,.2066;.3909,-1.141,-1.8082;-3.2031,-1.3537,-1.0416;3.4334,1.8356,-.1971;4.0216,2.5925,-.09;-1.1936,3.6798,-.5426;-1.4033,3.9241,-1.4525;-2.4605,-.0517,-2.0818;-1.4922,-.1464,-2.2514;-2.8633,.1821,-2.927;.6456,-2.673,-.9504;.0288,-2.581,-.1948;1.5423,-2.5243,-.5889;.7069,1.6617,-.4202;1.6533,1.9027,-.3379;.1798,2.4839,-.5086;3.2391,-.1087,-2.2113;2.2892,-.1366,-2.4225;3.3385,.657,-1.6095;-4.9293,-.0104,1.1594;-4.8073,-.1488,2.1068;-4.2175,.6157,.9007;3.265,-1.9934,-.2054;3.3463,-1.3776,-.9726;3.9431,-2.6684,-.3336;3.6984,-.0266,1.7548;2.9104,.0125,2.3394;3.5516,-.7921,1.1625;1.4699,.1143,3.4228;.6966,.2448,2.8272;1.5092,.9121,3.9643;-.5982,.3896,1.6148;-.0549,.7529,.8785;-.7847,-.5489,1.392;-2.7911,1.5081,.2172;-2.0919,1.1354,.7962;-1.3512,-2.8402,1.7737;-2.6991,1.0036,-.6206;-2.1191,-2.1941,.5716; 0.3573635 0.2006905 0.1921069 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 522 521 522 522 522 MxSgAt= 45 MxSgA2= 45. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 1.06D-04 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 523 523 523 523 523 MxSgAt= 45 MxSgA2= 45. 1 4.55789606e-01 1.54992623e+00 2.20415040e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 1 1 -0.001216684 0.000243121 0.001047646 -0.000700622 -0.000274182 -0.000888435 0.003176162 -0.002063017 -0.001289594 -0.000733645 -0.000477649 0.002020173 -0.000820452 0.001009300 -0.001149961 0.001442446 -0.002213434 0.000587501 0.001478026 0.001367487 -0.001215242 -0.000122486 -0.000462527 0.000269970 -0.001610562 0.002106765 0.002272143 0.000695200 -0.000660149 0.002059998 -0.001947470 0.002052131 -0.000165618 -0.001603313 0.001168069 -0.000908759 -0.000203591 0.001716266 0.002710728 0.001959866 -0.000245319 -0.002785755 -0.002199248 -0.000495006 0.000688675 0.001434230 0.001211792 0.002329386 0.001016577 -0.001045650 0.002651557 0.002034402 0.000661134 -0.002425684 -0.003273832 -0.000588756 -0.000873104 0.000768045 -0.000652132 -0.000025911 -0.001060530 0.000249221 0.000685168 -0.000389097 0.000545343 -0.000155326 -0.001631438 -0.001808283 0.001348854 0.004307316 0.000922855 0.001135436 -0.000981475 0.002628629 -0.002537803 0.002789282 -0.000773490 0.001092148 0.000445006 -0.000968194 -0.003215587 -0.003426413 0.002063778 0.001396845 0.001326781 0.000591426 -0.002028953 -0.000510770 0.000840986 0.001241625 -0.001286837 -0.002768066 0.000093861 -0.002084669 0.000036974 -0.001005104 0.000995341 0.000007826 -0.001590156 0.000880714 -0.002475663 0.002214338 -0.001407070 -0.002752822 -0.000696555 0.003246334 0.001168983 0.001905801 -0.001324607 0.002352188 -0.002531989 0.000400438 0.000854282 -0.001537690 -0.000765105 0.000668245 0.001238095 0.000791741 -0.001132830 0.000279936 0.001032950 0.002294883 -0.000683595 -0.001766371 -0.001283110 -0.001375431 0.000190196 -0.001979696 -0.001968984 0.000469281 -0.001440387 0.001895708 0.000185954 -0.000201320 -0.000110357 0.004307316 0.001580249 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1147.22690510028 -1147.22702730741 -0.000122207123 -1147.22702744635 -0.000000138944 -1147.22702874822 -0.000001301867 -1147.22702878049 -0.000000032279 -1147.22702878181 -0.000000001317 -1147.22702878243 -0.000000000613 -1147.22702878 7 1.143308193239e+03 -5.575265398850e+03 1.852667849194e+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) PT50030.400S Thu Jul 18 20:49:50 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 -0.782851 0.424348 0.396485 -0.829678 0.414661 -0.746977 0.390762 0.411502 0.368490 -0.797680 0.352591 -0.706141 0.311451 -0.771899 0.416681 0.339591 -0.780721 0.391317 0.381796 -0.874274 0.449074 0.439986 -0.735551 0.357695 0.387166 -0.714005 0.310538 0.399657 -0.750428 0.424121 0.332900 -0.788776 0.430712 0.371942 -0.752355 0.431073 0.312388 -0.856814 0.413683 0.442168 -0.768200 0.373623 0.338573 0.404918 0.436461 -0.00000 -19.12990 -19.12926 -19.12872 -19.12813 -19.12468 -19.12293 -19.12209 -19.12201 -19.12038 -19.12000 -19.11728 -19.11499 -19.11336 -19.11285 -19.11151 -1.03011 -1.02525 -1.02107 -1.01961 -1.01618 -1.01465 -1.01381 -1.00815 -1.00567 -1.00397 -1.00211 -0.99417 -0.99384 -0.99113 -0.98732 -0.54957 -0.54213 -0.54052 -0.53758 -0.53717 -0.53206 -0.53146 -0.53085 -0.52769 -0.52657 -0.52647 -0.52493 -0.52390 -0.52112 -0.52060 -0.44071 -0.43672 -0.43309 -0.42333 -0.41315 -0.41050 -0.40779 -0.40293 -0.39731 -0.39396 -0.38764 -0.38257 -0.37790 -0.37692 -0.36489 -0.33175 -0.32989 -0.32958 -0.32723 -0.32611 -0.32371 -0.32274 -0.32228 -0.32146 -0.31933 -0.31858 -0.31635 -0.31612 -0.31564 -0.31351 -0.00170 0.02328 0.03474 0.04056 0.05308 0.05949 0.06141 0.07645 0.09045 0.09249 0.09753 0.10101 0.10690 0.11037 0.11722 0.12167 0.12610 0.13013 0.13421 0.13774 0.13963 0.14425 0.15479 0.15665 0.16138 0.16343 0.16704 0.16907 0.17362 0.17796 0.18775 0.19096 0.19234 0.19582 0.20022 0.20300 0.20565 0.20961 0.21411 0.21738 0.22291 0.22613 0.23151 0.23303 0.24153 0.24337 0.24735 0.25146 0.25423 0.26006 0.26199 0.26583 0.26945 0.27187 0.27231 0.27521 0.27665 0.27795 0.27953 0.28206 0.28595 0.28900 0.29312 0.29617 0.30056 0.30510 0.30739 0.31149 0.31548 0.31882 0.32449 0.33596 0.34787 0.35564 0.39642 0.39982 0.40436 0.41662 0.42157 0.43071 0.44869 0.45640 0.46854 0.47709 0.48232 0.48441 0.49963 0.50755 0.50980 0.51739 0.52574 0.52840 0.53471 0.54218 0.54938 0.55657 0.56125 0.56414 0.57314 0.58075 0.58767 0.58980 0.59674 0.60182 0.61444 0.62089 0.62393 0.63719 0.64171 0.65127 0.65514 0.66397 0.66901 0.67471 0.68763 0.70099 0.71383 0.72051 0.74774 0.75672 0.93399 0.95121 0.95702 0.96531 0.96890 0.96973 0.97951 0.99017 1.00227 1.00818 1.00998 1.01172 1.01372 1.01831 1.02947 1.04463 1.04508 1.04924 1.05434 1.05898 1.06229 1.06329 1.06945 1.07359 1.07595 1.08141 1.08885 1.09375 1.10104 1.10628 1.10805 1.11140 1.11862 1.12239 1.12715 1.13450 1.13920 1.14557 1.15185 1.15963 1.17527 1.18117 1.19696 1.21569 1.21961 1.24550 1.26043 1.26438 1.26930 1.27055 1.27932 1.28479 1.29389 1.29754 1.30598 1.31062 1.31614 1.32309 1.33468 1.34315 1.34855 1.35742 1.36283 1.36443 1.37353 1.38222 1.39240 1.40150 1.40641 1.40918 1.41765 1.42170 1.43118 1.44804 1.44959 1.46075 1.46883 1.47149 1.47611 1.48665 1.50865 1.51015 1.51521 1.52681 1.53199 1.55316 1.55662 1.56357 1.57460 1.58382 1.59217 1.60258 1.60823 1.61852 1.62377 1.62750 1.65157 1.66106 1.66330 1.66680 1.68134 1.69725 1.70037 1.72088 1.72505 1.74228 1.74889 1.75730 1.75914 1.76714 1.77145 1.78474 1.79279 1.80564 1.81654 1.83381 1.84367 1.86070 1.87233 1.91013 2.03038 2.03184 2.03615 2.04103 2.04760 2.06031 2.06395 2.17164 2.19871 2.23670 2.24562 2.24843 2.26389 2.28989 2.29460 2.30612 2.32160 2.33588 2.34542 2.35857 2.37240 2.39319 2.40664 2.43447 2.44431 2.45888 2.47952 2.50746 2.52851 2.53754 2.55285 2.57534 2.58022 2.58679 2.59542 2.59584 2.60383 2.69988 2.70199 2.70962 2.71672 2.71944 2.73409 2.73595 2.73888 2.74537 2.76148 2.77047 2.78426 2.78688 2.79704 2.80230 2.81066 2.82274 2.83646 2.85137 2.87489 2.88623 2.92171 2.94859 3.06558 3.06928 3.07311 3.07490 3.08584 3.08773 3.09574 3.09728 3.09978 3.10525 3.11869 3.12056 3.12579 3.12863 3.13093 3.13509 3.14352 3.14879 3.15247 3.15658 3.16026 3.16839 3.17349 3.17693 3.18583 3.18799 3.19130 3.19576 3.20735 3.21627 3.29495 3.29649 3.30660 3.30773 3.31110 3.31592 3.32080 3.32942 3.33679 3.34280 3.35423 3.36219 3.37160 3.38291 3.39806 3.68791 3.70308 3.70519 3.70947 3.71727 3.72645 3.73170 3.74136 3.74525 3.74683 3.75246 3.76088 3.76689 3.82144 3.83959 3.90843 3.91137 3.92261 3.92840 3.93120 3.93461 3.94059 3.94284 3.94369 3.95376 3.96002 3.96174 3.97337 3.99550 4.01610 5.00782 5.01892 5.01907 5.02329 5.02985 5.03215 5.04079 5.04184 5.05927 5.07211 5.08302 5.09720 5.17171 5.23433 5.24885 5.34911 5.37332 5.38921 5.39855 5.40237 5.42920 5.44192 5.45202 5.45929 5.46584 5.48564 5.49143 5.49915 5.51330 5.53174 5.65724 5.66805 5.67798 5.68112 5.68391 5.68976 5.69453 5.70714 5.71482 5.73026 5.74014 5.75247 5.76023 5.78061 5.80291 49.87177 49.88231 49.89127 49.90767 49.91173 49.91406 49.92259 49.93073 49.93793 49.94133 49.94957 49.95488 49.96893 49.98167 49.99565 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 -0.775746 0.411676 0.399512 -0.832775 0.412550 -0.749707 0.382310 0.424736 0.377285 -0.784481 0.359594 -0.722530 0.315912 -0.770888 0.416948 0.345705 -0.796304 0.399388 0.386167 -0.855341 0.434771 0.431758 -0.764405 0.365415 0.394704 -0.724573 0.313968 0.403622 -0.749823 0.425771 0.336370 -0.788897 0.422109 0.377406 -0.751641 0.423021 0.316266 -0.857814 0.424911 0.448082 -0.767144 0.378755 0.340862 0.399516 0.422977 -0.00000 3.61269905e-01 1.48615602e+00 4.42393555e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9183 3.7774 1.1245 4.0468 -120.5028 -103.2375 -101.9168 0.9945 1.3652 -14.0921 -11.9504 5.3149 6.6356 0.9945 1.3652 -14.0921 137.2317 9.6731 22.8982 79.1881 26.7142 -9.8668 -106.4926 42.4131 11.6446 49.2451 -5217.9956 -1953.2952 -1527.9307 -72.3143 -76.8112 6.9609 -230.4088 95.7712 35.6322 -863.0048 -982.8993 -476.3092 -55.4536 2.2245 45.0282 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1147.2270288 5.025E-9 1.985E-5 -7.8943105,4.4211998,3.4731107,-3.3063204,-0.7874946,10.5960973 C01 [X(H30O15)] -0.726323 1.3208932 -0.5124292 0.000009005 0.000035729 0.000040299 0.000030047 0.000015845 0.000008480 0.000038825 -0.000035319 -0.000014466 -0.000013936 -0.000012816 0.000025125 -0.000021489 0.000023104 -0.000020029 0.000005122 0.000005006 -0.000005378 -0.000004955 -0.000025072 0.000001966 0.000011244 -0.000007264 -0.000020568 -0.000006076 0.000026816 0.000008951 0.000010639 0.000018228 -0.000006411 -0.000014483 -0.000006457 0.000022852 0.000001103 0.000031616 -0.000012930 -0.000010599 -0.000010968 0.000003322 -0.000009250 -0.000016355 0.000012036 0.000029265 0.000000478 -0.000004523 0.000004596 -0.000004079 0.000000828 -0.000012544 -0.000000882 0.000015071 0.000013461 0.000008062 -0.000012003 0.000001772 -0.000007274 0.000024943 0.000039498 0.000000938 -0.000004550 -0.000047309 -0.000036627 0.000011750 0.000007719 0.000012956 0.000002987 -0.000033188 -0.000017570 0.000007028 -0.000007489 0.000014131 0.000009018 0.000063045 0.000055303 0.000003567 0.000005602 -0.000003561 -0.000019409 0.000004313 -0.000011320 -0.000008250 -0.000032894 0.000007627 0.000000475 -0.000018157 0.000037612 -0.000030341 0.000018218 -0.000003483 -0.000010257 -0.000002589 -0.000006646 0.000000291 -0.000029342 -0.000023590 -0.000026334 0.000003623 0.000020846 -0.000024568 -0.000002621 -0.000017471 0.000050278 0.000004035 -0.000025653 0.000006907 0.000030162 0.000028544 0.000009050 -0.000026912 0.000006253 0.000015062 -0.000006562 -0.000017298 -0.000003112 -0.000021814 -0.000011973 0.000008211 -0.000012030 0.000001021 -0.000012741 0.000010952 0.000007781 0.000017204 0.000018532 -0.000036007 -0.000032779 -0.000018870 -0.000007002 -0.000011490 -0.000010977 0.000019497 -0.000020168 0.000003307 -0.000032705 -0.000005397 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:1.7084,-1.9459,-.9599;-3.7948,.3028,-.4507;1.0994,3.3705,.0067;-.0941,-.1741,2.309;-.4339,.4195,1.6007;3.9434,-1.0246,.2743;4.3132,-.3712,-.3548;-.0248,-1.0652,1.8927;3.4809,-.4731,.9388;-3.7571,.9756,.275;-4.5143,1.561,.1547;.2988,3.8874,.2435;.4796,4.2409,1.1232;2.4885,.688,1.9368;1.5791,.3785,2.1663;2.8566,1.0724,2.7417;.0633,-2.6727,1.1472;.6089,-2.4926,.3537;-.8565,-2.7685,.8285;-1.0624,1.4719,.354;-2.0415,1.4743,.3105;-.7461,2.4001,.3614;-3.0194,-.7128,2.3915;-2.0831,-.4985,2.55;-3.3244,-.0392,1.7501;4.7428,1.0762,-1.4352;4.6199,.8433,-2.3637;3.9119,1.5324,-1.1759;-2.6703,-2.6922,.5108;-2.8669,-2.0585,1.2417;-3.16,-3.4977,.7187;-3.6432,-1.0348,-1.5398;-2.912,-.8526,-2.1693;-3.2926,-1.6976,-.9105;-1.5831,-.4913,-3.3366;-.8408,-.1372,-2.7949;-1.8352,.2322,-3.9234;.4283,.4003,-1.6689;-.1566,.6772,-.9269;.8443,-.4479,-1.3993;2.341,2.1079,-.4694;1.7297,1.538,-.9838;1.9308,-2.5606,-1.6699;2.407,1.6592,.4018;2.5677,-1.6636,-.5554; Gaussian 16 GINC-CABRERA LAMSABHI Optimization 15-agua/ CONF446 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:1.7084,-1.9459,-.9599;-3.7948,.3028,-.4507;1.0994,3.3705,.0067;-.0941,-.1741,2.309;-.4339,.4195,1.6007;3.9434,-1.0246,.2743;4.3132,-.3712,-.3548;-.0248,-1.0652,1.8927;3.4809,-.4731,.9388;-3.7571,.9756,.275;-4.5143,1.561,.1547;.2988,3.8874,.2435;.4796,4.2409,1.1232;2.4885,.688,1.9368;1.5791,.3785,2.1663;2.8566,1.0724,2.7417;.0633,-2.6727,1.1472;.6089,-2.4926,.3537;-.8565,-2.7685,.8285;-1.0624,1.4719,.354;-2.0415,1.4743,.3105;-.7461,2.4001,.3614;-3.0194,-.7128,2.3915;-2.0831,-.4985,2.55;-3.3244,-.0392,1.7501;4.7428,1.0762,-1.4352;4.6199,.8433,-2.3637;3.9119,1.5324,-1.1759;-2.6703,-2.6922,.5108;-2.8669,-2.0585,1.2417;-3.16,-3.4977,.7187;-3.6432,-1.0348,-1.5398;-2.912,-.8526,-2.1693;-3.2926,-1.6976,-.9105;-1.5831,-.4913,-3.3366;-.8408,-.1372,-2.7949;-1.8352,.2322,-3.9234;.4283,.4003,-1.6689;-.1566,.6772,-.9269;.8443,-.4479,-1.3993;2.341,2.1079,-.4694;1.7297,1.538,-.9838;1.9308,-2.5606,-1.6699;2.407,1.6592,.4018;2.5677,-1.6636,-.5554; Optimization 15-agua/ CONF446 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/CONF446/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 1 2 2 3 3 4 4 4 5 6 6 6 7 8 9 10 10 10 12 12 14 14 14 17 17 19 20 20 20 23 23 23 26 26 28 29 29 29 32 32 33 35 35 36 38 38 38 41 41 18 40 43 45 10 32 12 41 5 8 15 20 7 9 45 26 17 14 11 21 25 13 22 15 16 44 18 19 29 21 22 39 24 25 30 27 28 41 30 31 34 33 34 35 36 37 38 39 40 42 42 44 1.7981 1.7843 0.9651 0.9908 0.9904 1.7315 0.982 1.8336 0.9846 0.986 1.7679 1.7485 0.9795 0.9796 1.7289 1.8565 1.7742 1.8245 0.9646 1.787 1.842 0.9651 1.8215 0.9876 0.965 1.8182 0.9797 0.9781 1.843 0.98 0.9806 1.7587 0.9735 0.9789 1.7765 0.9652 0.9827 1.8161 0.9871 0.9653 1.843 0.9819 0.9789 1.8053 0.9848 0.965 1.7798 0.9845 0.9824 1.8594 0.9813 0.9822 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 18 18 18 40 40 43 5 5 8 7 7 9 2 2 2 11 11 21 3 3 13 9 9 9 15 15 16 8 8 18 5 5 5 21 21 22 24 24 25 10 7 7 27 19 19 19 30 30 31 2 2 33 33 33 36 36 36 36 39 39 40 3 3 3 28 28 42 1 1 1 1 1 1 4 4 4 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 14 14 14 17 17 17 20 20 20 20 20 20 23 23 23 25 26 26 26 29 29 29 29 29 29 32 32 32 35 35 35 38 38 38 38 38 38 41 41 41 41 41 41 40 43 45 43 45 45 8 15 15 9 45 45 11 21 25 21 25 25 13 22 22 15 16 44 16 44 44 18 19 19 21 22 39 22 39 39 25 30 30 23 27 28 28 30 31 34 31 34 34 33 34 34 36 37 37 39 40 42 40 42 42 28 42 44 42 44 44 97.9931 118.9933 108.5832 117.721 106.3423 106.3728 105.3847 94.5971 100.4809 103.788 103.8131 99.0837 106.9203 103.9282 102.7939 125.9238 128.2175 84.9677 105.0659 93.0632 110.3416 115.3755 120.1515 84.4075 106.3911 108.8042 120.5604 101.6157 100.3118 106.1294 113.0922 116.639 93.5636 108.6845 118.9073 105.4865 104.7677 100.9324 97.1189 167.7019 110.0188 90.7325 104.9651 95.4503 115.3129 119.1813 105.9717 99.0523 116.4318 108.9705 98.6311 105.7238 105.7287 110.5444 105.176 97.9347 102.4069 156.4883 106.7161 88.0545 97.5173 154.8081 96.5526 97.4565 98.6827 98.1745 103.9769 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 10 12 4 6 4 6 4 1 17 10 12 26 23 32 29 35 20 1 38 14 1 10 12 4 6 4 6 4 1 17 10 12 26 23 32 29 35 20 1 38 14 1 2 3 5 7 8 9 15 18 19 21 22 28 30 33 34 36 39 40 42 44 45 2 3 5 7 8 9 15 18 19 21 22 28 30 33 34 36 39 40 42 44 45 32 41 20 26 17 14 14 17 29 20 20 41 29 35 32 38 38 38 41 41 6 32 41 20 26 17 14 14 17 29 20 20 41 29 35 32 38 38 38 41 41 6 6 4 1 2 2 17 1 2 3 19 6 1 2 3 3 2 9 4 4 1 3 6 4 1 2 2 17 1 2 3 19 6 1 2 3 3 2 9 4 4 1 3 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 171.4529 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.78 180.6309 170.8938 179.1338 179.201 173.0951 179.6422 174.0728 163.6088 163.6725 171.8057 173.7558 179.8521 173.8136 175.5864 179.3859 182.3204 170.0286 174.784 173.7319 173.4184 171.7851 179.3545 173.3971 180.8301 189.6159 174.4982 189.0937 191.0914 179.5343 183.9077 172.3427 171.1025 181.0925 189.0039 175.5463 191.2255 176.6395 181.7836 179.69 175.7157 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 18 18 40 40 43 43 40 40 43 43 45 45 18 18 18 43 43 43 45 45 45 5 5 5 8 8 8 5 5 15 15 8 8 8 15 15 15 7 7 7 45 45 45 9 9 45 45 2 2 2 11 11 11 25 25 25 11 11 21 21 25 25 3 3 3 13 13 13 13 13 13 22 22 22 2 11 21 9 9 9 15 15 15 16 16 16 8 8 8 18 18 18 5 5 5 21 21 21 22 22 22 24 30 24 24 24 25 25 25 7 7 7 27 27 27 19 19 30 30 31 31 2 2 34 34 33 33 33 37 37 37 36 36 36 39 39 39 40 40 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 10 10 10 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 32 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 6 6 6 6 6 6 17 17 17 17 17 17 38 38 38 38 38 38 38 38 38 14 14 14 14 14 14 17 17 17 17 20 20 20 20 20 20 14 14 14 14 14 14 26 26 26 26 20 20 20 20 20 20 20 20 20 32 32 32 32 32 32 20 20 20 20 20 20 41 41 41 41 41 41 25 25 25 41 41 41 41 41 41 41 41 41 29 29 29 29 29 29 38 38 38 38 38 38 38 38 38 25 25 29 29 29 29 29 29 41 41 41 41 41 41 32 32 32 32 32 32 35 35 35 35 38 38 38 38 38 38 41 41 41 41 41 41 41 41 41 7 9 7 9 7 9 8 19 8 19 8 19 36 39 42 36 39 42 36 39 42 9 16 44 9 16 44 18 19 18 19 21 22 39 21 22 39 15 16 44 15 16 44 27 28 27 28 5 22 39 5 22 39 5 22 39 33 34 33 34 33 34 5 21 39 5 21 39 28 42 44 28 42 44 23 23 23 3 28 42 3 28 42 3 28 42 30 31 34 30 31 34 36 40 42 36 40 42 36 40 42 10 10 19 31 34 19 31 34 3 42 44 3 42 44 2 33 2 33 2 33 36 37 36 37 39 40 42 39 40 42 3 28 44 3 28 44 3 28 44 -153.67 -47.6758 -51.2775 54.7168 75.7144 -178.2913 -45.2481 58.123 -174.1267 -70.7555 64.0401 167.4112 -83.7752 19.65 109.5483 45.8341 149.2593 -120.8423 163.8933 -92.6815 -2.7831 -100.2017 120.9631 -10.5196 5.7667 -133.0685 95.4488 53.9665 -55.003 -44.0125 -152.982 86.7906 -146.2727 -36.8068 -170.8292 -43.8925 65.5734 135.2803 -92.3494 28.525 30.19 162.5603 -76.5653 -137.6672 -32.7871 -36.7217 68.1584 -94.7881 131.824 6.2611 141.0893 7.7015 -117.8615 6.6958 -126.692 107.745 107.6433 -143.8657 -29.2745 79.2165 -115.368 -6.877 63.0362 -161.7171 -33.4586 -42.0918 93.1549 -138.5866 -90.516 147.0037 42.592 159.6077 37.1274 -67.2843 22.5263 146.4907 -80.6409 170.9787 -27.9713 72.3913 56.461 -142.489 -42.1265 -67.4812 93.5688 -166.0687 -25.1369 -133.758 76.0616 -128.8287 122.5502 -27.6302 121.2918 12.9254 -82.2264 0.186 -108.1803 156.6678 -120.0554 131.5782 36.4264 86.0906 -17.2404 10.7834 129.4611 -108.8022 116.548 -124.7743 -3.0376 154.6477 -73.7075 31.1346 -96.3606 35.2842 140.1263 -89.772 20.8536 9.549 120.1747 120.8865 -128.4878 44.9785 -68.2308 -60.3339 -173.5433 -23.2969 85.2385 -124.5675 93.4349 -158.0297 -7.8357 61.2325 -100.136 159.3668 -37.7668 160.8647 60.3675 -144.0452 54.5864 -45.9108 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00018 0.00046 0.00048 0.00058 0.00070 0.00084 0.00090 0.00100 0.00117 0.00134 0.00157 0.00182 0.00192 0.00206 0.00220 0.00245 0.00255 0.00282 0.00290 0.00311 0.00334 0.00351 0.00371 0.00398 0.00408 0.00430 0.00433 0.00484 0.00525 0.00538 0.00558 0.00587 0.00621 0.00637 0.00645 0.00682 0.00697 0.00740 0.00748 0.00822 0.00828 0.00861 0.00871 0.00890 0.00921 0.00944 0.00981 0.01016 0.01043 0.01052 0.01088 0.01105 0.01118 0.01143 0.01166 0.01173 0.01185 0.01219 0.01240 0.01274 0.01286 0.01301 0.01335 0.01342 0.01366 0.01411 0.01446 0.01466 0.01512 0.01556 0.01614 0.01636 0.01681 0.01746 0.01807 0.01871 0.01909 0.01916 0.02000 0.02046 0.02051 0.02111 0.03003 0.03371 0.03576 0.03876 0.03944 0.04047 0.04133 0.04373 0.04480 0.04572 0.04671 0.04959 0.05045 0.05570 0.06117 0.06415 0.06725 0.31689 0.33866 0.35642 0.36480 0.37125 0.38960 0.41138 0.41881 0.42353 0.43089 0.43216 0.43423 0.43742 0.44157 0.44763 0.45125 0.45355 0.45653 0.46109 0.46451 0.47199 0.47252 0.48159 0.52642 0.52651 0.52707 0.52726 0.52731 0.52737 0.52985 Angle between quadratic step and forces= 68.57 degrees. 1 2 3 0.00560694 0.00002574 0.00000000 0.00001756 0.00000500 0.00000500 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 3.39798 3.37181 1.82371 1.87235 1.87152 3.27201 1.85569 3.46509 1.86064 1.86332 3.34076 3.30412 1.85108 1.85117 3.26723 3.50831 3.35269 3.44789 1.82281 3.37695 3.48090 1.82385 3.44206 1.86625 1.82361 3.43592 1.85141 1.84842 3.48277 1.85197 1.85314 3.32341 1.83965 1.84984 3.35713 1.82387 1.85697 3.43192 1.86539 1.82414 3.48275 1.85559 1.84988 3.41152 1.86099 1.82363 3.36327 1.86045 1.85648 3.51375 1.85442 1.85607 1.71030 2.07683 1.89513 2.05462 1.85602 1.85656 1.83931 1.65103 1.75372 1.81144 1.81188 1.72934 1.86611 1.81389 1.79409 2.19779 2.23782 1.48297 1.83375 1.62426 1.92582 2.01368 2.09704 1.47319 1.85688 1.89899 2.10418 1.77353 1.75077 1.85231 1.97383 2.03573 1.63299 1.89690 2.07532 1.84109 1.82854 1.76160 1.69504 2.92695 1.92019 1.58358 1.83199 1.66592 2.01259 2.08011 1.84956 1.72879 2.03212 1.90189 1.72144 1.84523 1.84531 1.92936 1.83567 1.70928 1.78734 2.73124 1.86255 1.53684 1.70200 2.70191 1.68516 1.70094 1.72234 1.71347 1.81474 2.99242 2.98067 3.15260 2.98266 3.12648 3.12765 3.02108 3.13535 3.03814 2.85551 2.85662 2.99858 3.03261 3.13901 3.03362 3.06456 3.13088 3.18209 2.96756 3.05056 3.03219 3.02672 2.99821 3.13033 3.02635 3.15608 3.30942 3.04557 3.30031 3.33517 3.13346 3.20979 3.00795 2.98630 3.16066 3.29874 3.06386 3.33752 3.08294 3.17272 3.13618 3.06682 -2.68205 -0.83210 -0.89496 0.95499 1.32146 -3.11177 -0.78973 1.01444 -3.03908 -1.23492 1.11771 2.92188 -1.46215 0.34296 1.91198 0.79996 2.60507 -2.10910 2.86048 -1.61760 -0.04857 -1.74885 2.11120 -0.18360 0.10065 -2.32248 1.66590 0.94189 -0.95998 -0.76816 -2.67004 1.51478 -2.55294 -0.64240 -2.98153 -0.76607 1.14447 2.36109 -1.61180 0.49786 0.52691 2.83721 -1.33632 -2.40275 -0.57224 -0.64091 1.18959 -1.65436 2.30076 0.10928 2.46247 0.13442 -2.05707 0.11686 -2.21119 1.88051 1.87873 -2.51093 -0.51094 1.38259 -2.01355 -0.12003 1.10019 -2.82250 -0.58396 -0.73464 1.62586 -2.41879 -1.57980 2.56570 0.74337 2.78568 0.64800 -1.17433 0.39316 2.55674 -1.40745 2.98414 -0.48819 1.26347 0.98543 -2.48690 -0.73525 -1.17777 1.63308 -2.89845 -0.43872 -2.33452 1.32753 -2.24848 2.13890 -0.48224 2.11694 0.22559 -1.43512 0.00325 -1.88810 2.73437 -2.09536 2.29647 0.63576 1.50256 -0.30090 0.18821 2.25952 -1.89896 2.03415 -2.17772 -0.05302 2.69911 -1.28644 0.54340 -1.68181 0.61583 2.44567 -1.56682 0.36396 0.16666 2.09744 2.10987 -2.24254 0.78502 -1.19085 -1.05303 -3.02890 -0.40661 1.48769 -2.17411 1.63075 -2.75814 -0.13676 1.06871 -1.74770 2.78147 -0.65916 2.80762 1.05361 -2.51406 0.95271 -0.80130 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00002 0.00003 -0.00002 0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00000 -0.00003 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00000 0.00001 0.00002 0.00001 -0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 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0.001200 YES YES NO NO -1.989850e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 510 A 510 780 525 75 75 1432.0951454829 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) -0.0478934426 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.966706 0.000000 5.437697 5.794274 0.000000 4.132065 4.641063 4.391901 0.000000 4.091572 3.939312 3.687855 0.984608 0.000000 2.714251 7.884678 5.241810 4.600488 4.796379 0.000000 3.103366 8.136576 4.945575 5.153493 5.194586 0.979548 0.000000 3.452051 4.645044 4.949322 0.986027 1.567429 4.285684 4.934640 0.000000 2.985879 7.447724 4.616638 3.840169 4.069393 0.979595 1.541591 3.681000 0.000000 6.319220 0.990367 5.421568 4.344803 3.620912 7.956096 8.206158 4.551103 7.411356 0.000000 7.229293 1.570769 5.899957 5.214421 4.477045 8.844905 9.050824 5.483930 8.287030 0.964587 0.000000 6.120646 5.485388 0.981986 4.573398 3.795424 6.116521 5.882901 5.229958 5.442703 4.993013 5.346561 0.000000 6.642708 6.021405 1.545473 4.607303 3.958018 6.359566 6.176713 5.385277 5.591386 5.415889 5.749694 0.965138 0.000000 3.992016 6.732634 3.584738 2.747920 2.953818 2.795269 3.114883 3.064612 1.824545 6.469296 7.278489 4.230575 4.161795 0.000000 3.897784 5.977820 3.720982 1.767856 2.091361 3.337394 3.793801 2.175259 2.418399 5.692938 6.524932 4.200987 4.149076 0.987575 0.000000 4.912251 7.417909 3.981053 3.232218 3.543343 3.415663 3.713989 3.686797 2.455397 7.059416 7.826937 4.550474 4.278840 0.965011 1.563465 0.000000 2.770328 5.127586 6.236557 2.760057 3.164579 4.305082 5.061151 1.774168 4.069591 5.354147 6.313785 6.626269 6.926216 4.218930 3.556227 4.936739 0.000000 1.798134 5.277726 5.893756 3.113361 3.335053 3.644175 4.327140 2.192599 3.559282 5.576498 6.535957 6.388468 6.778563 4.019297 3.531328 4.843961 0.979725 0.000000 3.233247 4.438826 6.495251 3.082959 3.307321 5.136882 5.820097 2.173871 4.908539 4.768524 5.707757 6.780735 7.141745 4.936053 4.198370 5.674558 0.978140 1.564950 0.000000 4.591871 3.079028 2.898053 2.732996 1.748466 5.594426 5.726856 3.143462 4.976632 2.741158 3.458729 2.774840 3.261449 3.965944 3.384971 4.606469 4.367455 4.302424 4.271893 0.000000 5.231972 2.241919 3.681453 3.240926 2.315536 6.485755 6.650613 3.608247 5.889283 1.787002 2.479204 3.362226 3.830232 4.876826 4.213505 5.482991 4.725254 4.771047 4.435558 0.980020 0.000000 5.163088 3.788572 2.114986 3.293141 2.357187 5.807508 5.812801 3.856603 5.143501 3.332150 3.866040 1.821458 2.339100 3.984380 3.570860 4.517478 5.196741 5.076841 5.190866 0.980637 1.593060 0.000000 5.924855 3.116250 6.270954 2.975650 2.931238 7.284205 7.837417 3.056233 6.664870 2.806196 3.522576 6.065145 6.196048 5.701326 4.731597 6.151143 3.859014 4.525983 3.368500 3.571286 3.173339 4.356561 0.000000 5.365599 3.546338 5.618302 2.029660 2.112725 6.463278 7.026110 2.233803 5.792571 3.186079 3.986209 5.498081 5.573588 4.762630 3.785260 5.186977 3.361845 4.005881 3.101818 3.121959 2.984747 3.870326 0.973503 0.000000 6.025674 2.276352 5.851132 3.281152 2.930535 7.481327 7.929312 3.458433 6.867192 1.842011 2.553788 5.551200 5.760502 5.861174 4.938907 6.357990 4.333050 4.841503 3.793299 3.057646 2.451307 3.811404 0.978892 1.546530 0.000000 4.308840 8.628905 4.540547 6.243158 6.037015 2.823971 1.856519 6.195931 3.103011 8.670830 9.405082 5.519933 5.893649 4.074630 4.844171 4.583011 6.528477 5.746737 7.159473 6.087541 7.016572 5.925141 8.837111 8.059361 8.744690 0.000000 4.269314 8.646345 4.939522 6.714969 6.437149 3.302442 2.367479 6.582717 3.733248 8.783789 9.502125 5.893714 6.390933 4.802213 5.475705 5.406200 6.741821 5.882220 7.295657 6.330078 7.205821 6.216332 9.131900 8.418710 8.989676 0.965150 0.000000 4.123216 7.837893 3.561903 5.577177 5.275841 2.939842 2.111620 5.626866 2.946212 7.824972 8.530687 4.540420 4.939896 3.525351 4.236019 4.083250 6.155710 5.426835 6.727124 5.204692 6.136488 4.981259 8.112368 7.344878 7.962200 0.982666 1.544982 0.000000 4.679036 3.340507 7.156870 4.026365 3.983966 6.824820 7.409872 3.399355 6.553191 3.832712 4.649400 7.223443 7.639706 6.330233 5.497995 7.049532 2.806755 3.289075 1.843000 4.466506 4.218434 5.445770 2.752544 3.052121 3.000298 8.540584 8.597094 8.001181 0.000000 5.078733 3.049788 6.836003 3.518389 3.491276 6.955959 7.546538 3.080305 6.549764 3.306527 4.122697 6.809706 7.134160 6.058580 5.153791 6.694123 2.995361 3.613658 2.171786 4.063032 3.745565 5.015206 1.776517 2.181675 2.131964 8.654456 8.801830 8.043197 0.987120 0.000000 5.378407 4.026663 8.112996 4.793266 4.853207 7.534709 8.171677 4.138213 7.300487 4.534733 5.267127 8.168736 8.561312 7.135007 6.291260 7.821610 3.354632 3.917680 2.418623 5.406434 5.112543 6.382655 3.251641 3.675389 3.612689 9.381534 9.427206 8.882793 0.965293 1.559031 0.000000 5.459544 1.731471 6.655083 5.305721 4.719899 7.800522 8.071532 4.987583 7.563818 2.710718 3.219938 6.553436 7.205706 7.256151 6.557869 8.063425 4.862203 4.877642 4.047276 4.065729 3.504936 4.879144 3.993440 4.409973 3.451920 8.648237 8.513823 7.987723 2.810445 3.063904 3.376418 0.000000 4.899590 2.251131 6.217697 5.334419 4.687405 7.279899 7.465081 4.988042 7.118442 3.167168 3.713958 6.212721 6.948870 6.956817 6.362615 7.816603 4.812912 4.631608 4.108817 3.897517 3.510185 4.655626 4.564142 4.804561 4.024023 7.928047 7.722866 7.296635 3.259684 3.618183 3.924098 0.981936 0.000000 5.007425 2.113053 6.768739 4.787163 4.354338 7.363178 7.740577 4.351591 7.127322 2.960930 3.639440 6.739569 7.323329 6.871551 6.124598 7.669663 4.055476 4.177574 3.178913 4.076525 3.621723 4.989307 3.456480 3.856894 3.135220 8.516815 8.436553 7.899932 1.842991 2.223396 2.431504 0.978913 1.563157 0.000000 4.312615 3.721641 5.769448 5.847301 5.150469 6.623097 6.608497 5.486632 6.627439 4.463407 4.999295 5.960873 6.821925 6.765838 6.406120 7.687760 5.251073 4.735868 4.802253 4.212559 4.168378 4.768184 5.909553 5.907793 5.395444 6.788881 6.419084 6.241768 4.563847 5.006546 5.288710 2.787134 1.805298 3.203679 0.000000 3.624542 3.796682 4.890477 5.158380 4.449358 5.752955 5.707282 4.847726 5.721032 4.378059 5.007802 5.169914 6.021858 5.844098 5.543975 6.766660 4.773532 4.190868 4.478068 3.543108 3.698938 4.050738 5.654709 5.499221 5.180199 5.873461 5.564767 5.291278 4.561020 4.908246 5.386729 3.199131 2.278774 3.463668 0.984795 0.000000 5.107181 3.988076 5.822903 6.483796 5.702160 7.252054 7.134545 6.227963 7.238683 4.676891 5.057105 5.939536 6.848122 7.296780 6.983088 8.194025 6.144399 5.629519 5.704591 4.519962 4.417214 4.923939 6.494079 6.519214 5.871953 7.083274 6.668865 6.501449 5.376963 5.743722 6.100497 3.248984 2.326614 3.863377 0.965025 1.548764 0.000000 2.765091 4.396426 3.475589 4.052938 3.381408 4.261692 4.173035 3.877821 4.108604 4.650576 5.394635 3.979201 4.748555 4.162616 4.004168 5.079484 4.184137 3.534415 4.234261 2.731796 3.342401 3.082232 5.441689 4.991359 5.095634 4.373300 4.271790 3.695994 4.890410 5.037454 5.811253 4.318990 3.602451 4.338371 2.760819 1.779765 3.199166 0.000000 3.218654 3.688337 3.114956 3.346630 2.555843 4.598809 4.626602 3.317146 4.246783 3.807590 4.576089 3.447164 4.160304 3.898350 3.559508 4.763847 3.946180 3.503349 3.929925 1.758675 2.391583 2.230599 4.597767 4.145182 4.208896 4.941778 4.990654 4.164908 4.442819 4.419618 5.399808 3.932299 3.387564 3.933730 3.034261 2.149554 3.463305 0.984508 0.000000 1.784287 4.794302 4.076961 3.834999 3.374354 3.569007 3.623532 3.460283 3.523994 5.099352 5.930050 4.668110 5.336757 3.888779 3.733162 4.848540 3.470558 2.703561 3.638864 3.224207 3.866070 3.706780 5.419263 4.916225 5.240632 4.185905 4.105123 3.658117 4.586760 4.831424 5.460943 4.527969 3.855711 4.349132 3.106039 2.209979 3.743439 0.982406 1.578215 0.000000 4.132025 6.395867 1.833647 4.342378 3.851742 3.596294 3.169912 4.609178 3.153399 6.246867 6.905303 2.800975 3.248215 2.797750 3.243134 3.413062 5.536758 4.984155 5.973933 3.558897 4.496213 3.210193 6.698829 5.956682 6.452364 2.786688 3.221946 1.816095 7.008187 6.885424 7.943207 6.843446 6.264766 6.812727 5.511354 4.535650 5.734873 2.830697 2.914470 3.104288 0.000000 3.484074 5.685975 2.176218 4.135186 3.551298 3.612565 3.273427 4.257802 3.287516 5.657387 6.346935 3.012158 3.647938 3.134937 3.360073 3.919914 5.004871 4.392148 5.340347 3.096753 3.987615 2.946468 6.245966 5.583184 5.958660 3.081521 3.277227 2.190723 6.284006 6.246345 7.222589 5.983029 5.353998 5.974766 4.541866 3.562867 4.801554 1.859398 2.074205 2.213693 0.981317 0.000000 0.965063 6.516786 6.219231 5.062307 5.016876 3.192062 3.492641 4.330376 3.683044 6.974261 7.864865 6.921026 7.494470 4.885843 4.845416 5.789413 3.381764 2.418031 3.748910 5.414473 5.998465 5.991617 6.664311 6.178257 6.758028 4.603022 4.393025 4.573976 5.093481 5.634535 5.700900 5.780609 5.159422 5.348446 4.405416 3.849762 5.201983 3.320252 3.923285 2.391029 4.837712 4.160489 0.000000 3.916455 6.405420 2.189611 3.640525 3.323365 3.095080 2.885871 3.944400 2.447096 6.203221 6.926382 3.071556 3.301592 1.818212 2.332121 2.453850 4.981378 4.524656 5.516986 3.474822 4.453272 3.239181 6.247439 5.425017 6.127933 3.028242 3.634652 2.184068 6.687705 6.506985 7.595052 6.901615 6.419550 6.743529 5.875467 4.898379 6.224133 3.128516 3.049895 3.182077 0.982189 1.547020 4.724885 0.000000 0.990804 6.660325 5.273880 4.184331 4.242359 1.728943 2.181161 3.615538 2.117459 6.903561 7.813922 6.049798 6.483929 3.427400 3.543350 4.294206 3.192091 2.313115 3.855034 4.882286 5.642815 5.323085 6.387759 5.712342 6.532323 3.607144 3.710292 3.522332 5.443518 5.737674 6.147670 6.319850 5.769707 5.871170 5.132136 4.354728 5.858585 3.174355 3.610991 2.271618 3.779285 3.337147 1.565922 3.461652 0.000000 H30O15 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2416,-2.2352,1.0299;3.5889,1.2379,.5771;-1.8604,3.0008,-.3005;.2698,-.287,-2.2859;.4181,.4136,-1.6102;-3.5581,-1.9582,-.3573;-4.1076,-1.3755,.2066;.3909,-1.141,-1.8082;-3.2031,-1.3537,-1.0416;3.4334,1.8356,-.1971;4.0216,2.5925,-.09;-1.1936,3.6798,-.5426;-1.4033,3.9241,-1.4525;-2.4605,-.0517,-2.0818;-1.4922,-.1464,-2.2514;-2.8633,.1821,-2.927;.6456,-2.673,-.9504;.0288,-2.581,-.1948;1.5423,-2.5243,-.5889;.7069,1.6617,-.4202;1.6533,1.9027,-.3379;.1798,2.4839,-.5086;3.2391,-.1087,-2.2113;2.2892,-.1366,-2.4225;3.3385,.657,-1.6095;-4.9293,-.0104,1.1594;-4.8073,-.1488,2.1068;-4.2175,.6157,.9007;3.265,-1.9934,-.2054;3.3463,-1.3776,-.9726;3.9431,-2.6684,-.3336;3.6984,-.0266,1.7548;2.9104,.0125,2.3394;3.5516,-.7921,1.1625;1.4699,.1143,3.4228;.6966,.2448,2.8272;1.5092,.9121,3.9643;-.5982,.3896,1.6148;-.0549,.7529,.8785;-.7847,-.5489,1.392;-2.7911,1.5081,.2172;-2.0919,1.1354,.7962;-1.3512,-2.8402,1.7737;-2.6991,1.0036,-.6206;-2.1191,-2.1941,.5716; 0.3573635 0.2006905 0.1921069 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 1.06D-04 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 523 523 523 523 523 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22702878243 -1147.22702878 1 1.143308162983e+03 -5.575265404190e+03 1.852667884790e+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= 6.68D+01 1.32D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 3.26D-14 1.00D-09 XBig12= 1.90D+00 1.35D-01. 135 vectors produced by pass 2 Test12= 3.26D-14 1.00D-09 XBig12= 1.82D-02 1.15D-02. 135 vectors produced by pass 3 Test12= 3.26D-14 1.00D-09 XBig12= 5.96D-05 4.11D-04. 135 vectors produced by pass 4 Test12= 3.26D-14 1.00D-09 XBig12= 9.98D-08 1.79D-05. 73 vectors produced by pass 5 Test12= 3.26D-14 1.00D-09 XBig12= 1.23D-10 6.81D-07. 7 vectors produced by pass 6 Test12= 3.26D-14 1.00D-09 XBig12= 9.20D-14 2.27D-08. 3 vectors produced by pass 7 Test12= 3.26D-14 1.00D-09 XBig12= 6.20D-16 1.67D-09. 3 vectors produced by pass 8 Test12= 3.26D-14 1.00D-09 XBig12= 1.77D-15 4.09D-09. 3 vectors produced by pass 9 Test12= 3.26D-14 1.00D-09 XBig12= 1.27D-15 2.62D-09. 3 vectors produced by pass 10 Test12= 3.26D-14 1.00D-09 XBig12= 5.08D-16 1.34D-09. 3 vectors produced by pass 11 Test12= 3.26D-14 1.00D-09 XBig12= 1.74D-15 3.22D-09. 3 vectors produced by pass 12 Test12= 3.26D-14 1.00D-09 XBig12= 8.13D-16 2.23D-09. 3 vectors produced by pass 13 Test12= 3.26D-14 1.00D-09 XBig12= 6.18D-16 2.03D-09. 1 vectors produced by pass 14 Test12= 3.26D-14 1.00D-09 XBig12= 3.61D-16 1.63D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 777 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.776 0.449 167.424 -0.374 -3.039 165.900 158.833 0.926 154.834 0.156 -2.909 154.978 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT17372.900S Thu Jul 18 21:08:21 2024 -19.12990 -19.12926 -19.12872 -19.12813 -19.12468 -19.12293 -19.12209 -19.12201 -19.12038 -19.12000 -19.11728 -19.11499 -19.11336 -19.11285 -19.11151 -1.03011 -1.02525 -1.02107 -1.01961 -1.01618 -1.01465 -1.01381 -1.00815 -1.00567 -1.00397 -1.00211 -0.99417 -0.99384 -0.99113 -0.98732 -0.54957 -0.54213 -0.54052 -0.53758 -0.53717 -0.53206 -0.53146 -0.53085 -0.52769 -0.52657 -0.52647 -0.52493 -0.52390 -0.52112 -0.52060 -0.44071 -0.43672 -0.43309 -0.42333 -0.41315 -0.41050 -0.40779 -0.40293 -0.39731 -0.39396 -0.38764 -0.38256 -0.37790 -0.37692 -0.36489 -0.33175 -0.32989 -0.32958 -0.32723 -0.32611 -0.32371 -0.32274 -0.32228 -0.32146 -0.31933 -0.31858 -0.31635 -0.31612 -0.31564 -0.31351 -0.00170 0.02328 0.03474 0.04056 0.05308 0.05949 0.06141 0.07645 0.09045 0.09249 0.09753 0.10101 0.10690 0.11037 0.11722 0.12167 0.12610 0.13013 0.13421 0.13774 0.13963 0.14425 0.15479 0.15665 0.16138 0.16343 0.16704 0.16907 0.17362 0.17796 0.18775 0.19096 0.19234 0.19582 0.20022 0.20300 0.20565 0.20961 0.21411 0.21738 0.22291 0.22613 0.23151 0.23303 0.24153 0.24337 0.24735 0.25146 0.25423 0.26006 0.26199 0.26583 0.26945 0.27187 0.27231 0.27521 0.27665 0.27795 0.27953 0.28206 0.28595 0.28900 0.29312 0.29617 0.30056 0.30510 0.30739 0.31149 0.31548 0.31882 0.32449 0.33596 0.34787 0.35564 0.39642 0.39982 0.40436 0.41662 0.42157 0.43071 0.44869 0.45640 0.46854 0.47709 0.48232 0.48441 0.49963 0.50755 0.50980 0.51739 0.52574 0.52840 0.53471 0.54218 0.54938 0.55657 0.56125 0.56414 0.57314 0.58075 0.58767 0.58980 0.59674 0.60182 0.61444 0.62089 0.62393 0.63719 0.64171 0.65127 0.65514 0.66397 0.66901 0.67471 0.68763 0.70099 0.71383 0.72051 0.74774 0.75672 0.93399 0.95121 0.95702 0.96531 0.96890 0.96973 0.97951 0.99017 1.00227 1.00818 1.00998 1.01172 1.01372 1.01831 1.02947 1.04463 1.04508 1.04924 1.05434 1.05898 1.06229 1.06329 1.06945 1.07359 1.07595 1.08141 1.08885 1.09375 1.10104 1.10628 1.10805 1.11140 1.11862 1.12239 1.12715 1.13450 1.13920 1.14557 1.15185 1.15963 1.17527 1.18117 1.19696 1.21569 1.21961 1.24550 1.26043 1.26438 1.26930 1.27055 1.27932 1.28479 1.29389 1.29754 1.30598 1.31062 1.31614 1.32309 1.33468 1.34315 1.34855 1.35742 1.36283 1.36443 1.37353 1.38222 1.39240 1.40150 1.40641 1.40918 1.41765 1.42170 1.43118 1.44804 1.44959 1.46075 1.46883 1.47149 1.47611 1.48665 1.50865 1.51015 1.51521 1.52681 1.53199 1.55316 1.55662 1.56357 1.57460 1.58382 1.59217 1.60258 1.60823 1.61852 1.62377 1.62750 1.65157 1.66106 1.66330 1.66680 1.68134 1.69725 1.70037 1.72088 1.72505 1.74228 1.74889 1.75730 1.75914 1.76714 1.77145 1.78474 1.79279 1.80564 1.81654 1.83381 1.84367 1.86070 1.87233 1.91013 2.03038 2.03184 2.03615 2.04103 2.04760 2.06031 2.06395 2.17164 2.19871 2.23670 2.24562 2.24843 2.26389 2.28989 2.29460 2.30612 2.32161 2.33588 2.34542 2.35857 2.37240 2.39319 2.40664 2.43447 2.44431 2.45888 2.47952 2.50746 2.52851 2.53754 2.55285 2.57534 2.58022 2.58679 2.59542 2.59584 2.60383 2.69988 2.70199 2.70962 2.71672 2.71944 2.73409 2.73595 2.73888 2.74537 2.76148 2.77047 2.78426 2.78688 2.79704 2.80230 2.81066 2.82274 2.83646 2.85137 2.87489 2.88623 2.92171 2.94859 3.06558 3.06928 3.07311 3.07490 3.08584 3.08773 3.09574 3.09728 3.09978 3.10525 3.11869 3.12056 3.12579 3.12863 3.13093 3.13509 3.14352 3.14879 3.15247 3.15658 3.16026 3.16839 3.17349 3.17693 3.18583 3.18799 3.19130 3.19576 3.20735 3.21627 3.29495 3.29649 3.30660 3.30773 3.31110 3.31592 3.32080 3.32942 3.33679 3.34280 3.35423 3.36219 3.37160 3.38291 3.39806 3.68791 3.70308 3.70519 3.70947 3.71727 3.72645 3.73170 3.74136 3.74525 3.74683 3.75246 3.76088 3.76689 3.82144 3.83959 3.90843 3.91137 3.92261 3.92840 3.93120 3.93461 3.94059 3.94284 3.94369 3.95376 3.96002 3.96174 3.97337 3.99550 4.01610 5.00782 5.01892 5.01907 5.02329 5.02985 5.03215 5.04079 5.04184 5.05927 5.07211 5.08302 5.09720 5.17171 5.23433 5.24885 5.34911 5.37332 5.38921 5.39855 5.40237 5.42920 5.44192 5.45202 5.45929 5.46584 5.48564 5.49143 5.49915 5.51330 5.53174 5.65724 5.66805 5.67798 5.68112 5.68391 5.68976 5.69453 5.70714 5.71482 5.73026 5.74014 5.75247 5.76023 5.78061 5.80291 49.87177 49.88231 49.89127 49.90767 49.91173 49.91406 49.92259 49.93073 49.93793 49.94133 49.94957 49.95488 49.96893 49.98167 49.99566 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 -0.775746 0.411676 0.399512 -0.832775 0.412550 -0.749707 0.382310 0.424736 0.377285 -0.784481 0.359594 -0.722530 0.315912 -0.770887 0.416947 0.345705 -0.796303 0.399388 0.386167 -0.855340 0.434771 0.431757 -0.764404 0.365414 0.394704 -0.724573 0.313968 0.403622 -0.749823 0.425771 0.336370 -0.788896 0.422108 0.377405 -0.751642 0.423021 0.316266 -0.857813 0.424911 0.448082 -0.767144 0.378755 0.340862 0.399516 0.422977 -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 -0.011907 0.004511 0.009888 -0.013211 -0.007106 -0.008235 -0.010748 0.011188 -0.004286 -0.006983 0.012318 0.010618 -0.012354 0.015180 0.011127 0.00000 3.61270714e-01 1.48615583e+00 4.42392813e-01 1.72775883e+02 4.49330488e-01 1.67423897e+02 -3.74333981e-01 -3.03880357e+00 1.65900233e+02 -8.2010 -3.7045 -0.0005 0.0008 0.0010 3.4862 27.2472 35.2043 40.3046 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 27.0581 35.0842 40.2548 41.9587 44.5646 51.1273 54.8577 56.5868 64.2080 65.7231 67.8599 73.0766 73.9794 76.1131 84.3238 90.3771 121.2834 135.7311 152.8197 166.5323 168.8344 174.2439 181.0864 187.6564 193.2241 195.3973 207.2805 209.2921 217.3255 221.2174 227.2450 228.9314 230.5119 233.4735 239.9623 242.7724 243.4635 246.2000 254.1038 256.4356 264.6748 267.6509 271.2057 278.7268 283.2235 297.7285 394.4365 400.8213 426.8610 432.5066 444.9550 454.3946 475.1670 485.3949 520.6179 536.8192 563.8055 569.3485 577.3346 586.7232 600.7041 614.7278 623.8492 631.1965 645.4152 670.4669 672.2033 691.1147 698.7230 708.4516 718.5112 727.6292 736.0942 756.0912 766.7801 784.6931 793.3283 825.5869 832.4947 865.7341 884.2714 907.8771 945.8706 958.5044 1592.5445 1598.1932 1605.5113 1607.7940 1610.4998 1615.7043 1619.3168 1622.1486 1625.4325 1627.1494 1632.7474 1636.7467 1653.5356 1659.6661 1666.2096 3257.3608 3260.4715 3301.8309 3339.3537 3349.3944 3373.8619 3391.7609 3394.2627 3417.6588 3431.8046 3444.2405 3460.4879 3484.5243 3489.9838 3497.5896 3504.2765 3513.1887 3520.6681 3524.9564 3532.5520 3537.3458 3551.0721 3648.7010 3828.9982 3829.0390 3830.5026 3831.3289 3831.5908 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Gaussian 16 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(H30O15)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 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oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF446/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/ CONF446 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 1432.0951454829 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) -0.0478934426 PCM SMD-Coulomb. 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4.908246 5.386729 3.199131 2.278774 3.463668 0.984795 0.000000 5.107181 3.988076 5.822903 6.483796 5.702160 7.252054 7.134545 6.227963 7.238683 4.676891 5.057105 5.939536 6.848122 7.296780 6.983088 8.194025 6.144399 5.629519 5.704591 4.519962 4.417214 4.923939 6.494079 6.519214 5.871953 7.083274 6.668865 6.501449 5.376963 5.743722 6.100497 3.248984 2.326614 3.863377 0.965025 1.548764 0.000000 2.765091 4.396426 3.475589 4.052938 3.381408 4.261692 4.173035 3.877821 4.108604 4.650576 5.394635 3.979201 4.748555 4.162616 4.004168 5.079484 4.184137 3.534415 4.234261 2.731796 3.342401 3.082232 5.441689 4.991359 5.095634 4.373300 4.271790 3.695994 4.890410 5.037454 5.811253 4.318990 3.602451 4.338371 2.760819 1.779765 3.199166 0.000000 3.218654 3.688337 3.114956 3.346630 2.555843 4.598809 4.626602 3.317146 4.246783 3.807590 4.576089 3.447164 4.160304 3.898350 3.559508 4.763847 3.946180 3.503349 3.929925 1.758675 2.391583 2.230599 4.597767 4.145182 4.208896 4.941778 4.990654 4.164908 4.442819 4.419618 5.399808 3.932299 3.387564 3.933730 3.034261 2.149554 3.463305 0.984508 0.000000 1.784287 4.794302 4.076961 3.834999 3.374354 3.569007 3.623532 3.460283 3.523994 5.099352 5.930050 4.668110 5.336757 3.888779 3.733162 4.848540 3.470558 2.703561 3.638864 3.224207 3.866070 3.706780 5.419263 4.916225 5.240632 4.185905 4.105123 3.658117 4.586760 4.831424 5.460943 4.527969 3.855711 4.349132 3.106039 2.209979 3.743439 0.982406 1.578215 0.000000 4.132025 6.395867 1.833647 4.342378 3.851742 3.596294 3.169912 4.609178 3.153399 6.246867 6.905303 2.800975 3.248215 2.797750 3.243134 3.413062 5.536758 4.984155 5.973933 3.558897 4.496213 3.210193 6.698829 5.956682 6.452364 2.786688 3.221946 1.816095 7.008187 6.885424 7.943207 6.843446 6.264766 6.812727 5.511354 4.535650 5.734873 2.830697 2.914470 3.104288 0.000000 3.484074 5.685975 2.176218 4.135186 3.551298 3.612565 3.273427 4.257802 3.287516 5.657387 6.346935 3.012158 3.647938 3.134937 3.360073 3.919914 5.004871 4.392148 5.340347 3.096753 3.987615 2.946468 6.245966 5.583184 5.958660 3.081521 3.277227 2.190723 6.284006 6.246345 7.222589 5.983029 5.353998 5.974766 4.541866 3.562867 4.801554 1.859398 2.074205 2.213693 0.981317 0.000000 0.965063 6.516786 6.219231 5.062307 5.016876 3.192062 3.492641 4.330376 3.683044 6.974261 7.864865 6.921026 7.494470 4.885843 4.845416 5.789413 3.381764 2.418031 3.748910 5.414473 5.998465 5.991617 6.664311 6.178257 6.758028 4.603022 4.393025 4.573976 5.093481 5.634535 5.700900 5.780609 5.159422 5.348446 4.405416 3.849762 5.201983 3.320252 3.923285 2.391029 4.837712 4.160489 0.000000 3.916455 6.405420 2.189611 3.640525 3.323365 3.095080 2.885871 3.944400 2.447096 6.203221 6.926382 3.071556 3.301592 1.818212 2.332121 2.453850 4.981378 4.524656 5.516986 3.474822 4.453272 3.239181 6.247439 5.425017 6.127933 3.028242 3.634652 2.184068 6.687705 6.506985 7.595052 6.901615 6.419550 6.743529 5.875467 4.898379 6.224133 3.128516 3.049895 3.182077 0.982189 1.547020 4.724885 0.000000 0.990804 6.660325 5.273880 4.184331 4.242359 1.728943 2.181161 3.615538 2.117459 6.903561 7.813922 6.049798 6.483929 3.427400 3.543350 4.294206 3.192091 2.313115 3.855034 4.882286 5.642815 5.323085 6.387759 5.712342 6.532323 3.607144 3.710292 3.522332 5.443518 5.737674 6.147670 6.319850 5.769707 5.871170 5.132136 4.354728 5.858585 3.174355 3.610991 2.271618 3.779285 3.337147 1.565922 3.461652 0.000000 H30O15 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2416,-2.2352,1.0299;3.5889,1.2379,.5771;-1.8604,3.0008,-.3005;.2698,-.287,-2.2859;.4181,.4136,-1.6102;-3.5581,-1.9582,-.3573;-4.1076,-1.3755,.2066;.3909,-1.141,-1.8082;-3.2031,-1.3537,-1.0416;3.4334,1.8356,-.1971;4.0216,2.5925,-.09;-1.1936,3.6798,-.5426;-1.4033,3.9241,-1.4525;-2.4605,-.0517,-2.0818;-1.4922,-.1464,-2.2514;-2.8633,.1821,-2.927;.6456,-2.673,-.9504;.0288,-2.581,-.1948;1.5423,-2.5243,-.5889;.7069,1.6617,-.4202;1.6533,1.9027,-.3379;.1798,2.4839,-.5086;3.2391,-.1087,-2.2113;2.2892,-.1366,-2.4225;3.3385,.657,-1.6095;-4.9293,-.0104,1.1594;-4.8073,-.1488,2.1068;-4.2175,.6157,.9007;3.265,-1.9934,-.2054;3.3463,-1.3776,-.9726;3.9431,-2.6684,-.3336;3.6984,-.0266,1.7548;2.9104,.0125,2.3394;3.5516,-.7921,1.1625;1.4699,.1143,3.4228;.6966,.2448,2.8272;1.5092,.9121,3.9643;-.5982,.3896,1.6148;-.0549,.7529,.8785;-.7847,-.5489,1.392;-2.7911,1.5081,.2172;-2.0919,1.1354,.7962;-1.3512,-2.8402,1.7737;-2.6991,1.0036,-.6206;-2.1191,-2.1941,.5716; 0.3573635 0.2006905 0.1921069 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 1.06D-04 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 523 523 523 523 523 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22702878247 -1147.22702878 1 1.143308206578e+03 -5.575265415694e+03 1.852667852699e+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. PT218.400S Thu Jul 18 21:08:37 2024 -19.12990 -19.12926 -19.12872 -19.12813 -19.12468 -19.12293 -19.12209 -19.12201 -19.12038 -19.12000 -19.11728 -19.11499 -19.11336 -19.11285 -19.11151 -1.03011 -1.02525 -1.02107 -1.01961 -1.01618 -1.01465 -1.01381 -1.00815 -1.00567 -1.00397 -1.00211 -0.99417 -0.99384 -0.99114 -0.98732 -0.54957 -0.54213 -0.54052 -0.53758 -0.53717 -0.53206 -0.53146 -0.53085 -0.52769 -0.52657 -0.52647 -0.52493 -0.52390 -0.52112 -0.52060 -0.44071 -0.43672 -0.43309 -0.42333 -0.41315 -0.41050 -0.40779 -0.40293 -0.39731 -0.39396 -0.38764 -0.38257 -0.37790 -0.37692 -0.36489 -0.33175 -0.32989 -0.32958 -0.32723 -0.32611 -0.32371 -0.32274 -0.32228 -0.32146 -0.31933 -0.31858 -0.31635 -0.31612 -0.31564 -0.31351 -0.00170 0.02328 0.03474 0.04056 0.05308 0.05949 0.06141 0.07645 0.09045 0.09249 0.09753 0.10101 0.10690 0.11037 0.11722 0.12167 0.12610 0.13013 0.13421 0.13774 0.13963 0.14425 0.15479 0.15665 0.16138 0.16343 0.16704 0.16907 0.17362 0.17796 0.18775 0.19096 0.19234 0.19582 0.20022 0.20300 0.20565 0.20961 0.21411 0.21738 0.22291 0.22613 0.23151 0.23303 0.24153 0.24337 0.24735 0.25146 0.25423 0.26006 0.26199 0.26583 0.26945 0.27187 0.27231 0.27521 0.27665 0.27795 0.27953 0.28206 0.28595 0.28900 0.29312 0.29617 0.30056 0.30510 0.30739 0.31149 0.31548 0.31882 0.32449 0.33596 0.34787 0.35564 0.39642 0.39982 0.40436 0.41662 0.42157 0.43071 0.44869 0.45640 0.46854 0.47709 0.48232 0.48441 0.49963 0.50755 0.50980 0.51739 0.52574 0.52840 0.53471 0.54218 0.54938 0.55657 0.56125 0.56414 0.57314 0.58075 0.58767 0.58980 0.59674 0.60182 0.61444 0.62089 0.62393 0.63719 0.64171 0.65127 0.65514 0.66397 0.66901 0.67471 0.68763 0.70099 0.71383 0.72051 0.74774 0.75672 0.93399 0.95121 0.95702 0.96531 0.96890 0.96973 0.97951 0.99017 1.00227 1.00818 1.00998 1.01172 1.01372 1.01831 1.02947 1.04463 1.04508 1.04924 1.05434 1.05898 1.06229 1.06329 1.06945 1.07359 1.07595 1.08141 1.08885 1.09375 1.10104 1.10628 1.10805 1.11140 1.11862 1.12239 1.12715 1.13450 1.13920 1.14557 1.15185 1.15963 1.17527 1.18117 1.19696 1.21569 1.21961 1.24550 1.26043 1.26438 1.26930 1.27055 1.27932 1.28479 1.29389 1.29754 1.30598 1.31062 1.31614 1.32309 1.33468 1.34315 1.34855 1.35742 1.36283 1.36443 1.37353 1.38222 1.39240 1.40150 1.40641 1.40918 1.41765 1.42170 1.43118 1.44804 1.44959 1.46075 1.46883 1.47149 1.47611 1.48665 1.50865 1.51015 1.51521 1.52681 1.53199 1.55316 1.55662 1.56357 1.57460 1.58382 1.59217 1.60258 1.60823 1.61852 1.62377 1.62750 1.65157 1.66106 1.66330 1.66680 1.68134 1.69725 1.70037 1.72088 1.72505 1.74228 1.74889 1.75730 1.75914 1.76714 1.77145 1.78474 1.79279 1.80564 1.81654 1.83381 1.84367 1.86070 1.87233 1.91013 2.03038 2.03184 2.03615 2.04103 2.04760 2.06031 2.06395 2.17164 2.19871 2.23670 2.24562 2.24843 2.26389 2.28989 2.29460 2.30612 2.32160 2.33588 2.34542 2.35857 2.37240 2.39319 2.40664 2.43447 2.44431 2.45888 2.47952 2.50746 2.52851 2.53754 2.55285 2.57534 2.58022 2.58679 2.59542 2.59584 2.60383 2.69988 2.70199 2.70962 2.71672 2.71944 2.73409 2.73595 2.73888 2.74537 2.76148 2.77047 2.78426 2.78688 2.79704 2.80230 2.81066 2.82274 2.83646 2.85137 2.87489 2.88623 2.92171 2.94859 3.06558 3.06928 3.07311 3.07490 3.08584 3.08773 3.09574 3.09728 3.09978 3.10525 3.11869 3.12056 3.12579 3.12863 3.13093 3.13509 3.14352 3.14879 3.15247 3.15658 3.16026 3.16839 3.17349 3.17693 3.18583 3.18799 3.19130 3.19576 3.20735 3.21627 3.29495 3.29649 3.30660 3.30773 3.31110 3.31592 3.32080 3.32942 3.33679 3.34280 3.35423 3.36219 3.37160 3.38291 3.39806 3.68791 3.70308 3.70519 3.70947 3.71727 3.72645 3.73170 3.74136 3.74525 3.74683 3.75246 3.76088 3.76689 3.82144 3.83959 3.90843 3.91137 3.92261 3.92840 3.93120 3.93461 3.94059 3.94284 3.94369 3.95376 3.96002 3.96174 3.97337 3.99550 4.01610 5.00782 5.01892 5.01907 5.02329 5.02985 5.03215 5.04079 5.04184 5.05927 5.07211 5.08302 5.09720 5.17171 5.23433 5.24885 5.34911 5.37332 5.38921 5.39855 5.40237 5.42920 5.44192 5.45202 5.45929 5.46584 5.48564 5.49143 5.49915 5.51330 5.53174 5.65724 5.66805 5.67798 5.68112 5.68391 5.68976 5.69453 5.70714 5.71482 5.73026 5.74014 5.75247 5.76023 5.78061 5.80291 49.87177 49.88231 49.89127 49.90767 49.91173 49.91406 49.92259 49.93073 49.93793 49.94133 49.94957 49.95488 49.96893 49.98167 49.99565 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 -0.775746 0.411676 0.399512 -0.832774 0.412550 -0.749707 0.382310 0.424736 0.377285 -0.784481 0.359594 -0.722530 0.315912 -0.770888 0.416948 0.345706 -0.796304 0.399388 0.386167 -0.855341 0.434771 0.431758 -0.764406 0.365415 0.394704 -0.724573 0.313968 0.403622 -0.749823 0.425771 0.336370 -0.788897 0.422109 0.377406 -0.751641 0.423021 0.316266 -0.857814 0.424911 0.448082 -0.767144 0.378755 0.340862 0.399516 0.422977 -0.00000 0.9183 3.7774 1.1245 4.0468 -120.5028 -103.2375 -101.9168 0.9945 1.3652 -14.0921 -11.9504 5.3149 6.6356 0.9945 1.3652 -14.0921 137.2317 9.6731 22.8981 79.1881 26.7142 -9.8668 -106.4926 42.4131 11.6446 49.2451 -5217.9955 -1953.2951 -1527.9305 -72.3141 -76.8112 6.9610 -230.4088 95.7712 35.6322 -863.0047 -982.8992 -476.3092 -55.4536 2.2245 45.0282 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CABRERA LAMSABHI 18-Jul-2024 0 Wavefunction 15-agua/ CONF446 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2270288 RMSD=5.676e-09 Dipole=-0.726323,1.3208933,-0.5124293 Quadrupole=-7.8943138,4.4212026,3.4731113,-3.3063253,-0.7874917,10.5961019 PG=C01 [X(H30O15)] 0 1.7084150402 -1.9458819757 -0.9598836256 0 -3.7948447168 0.3027787109 -0.4507266062 0 1.0994135336 3.3704536589 0.0066755945 0 -0.0940519188 -0.1740683095 2.3090225526 0 -0.433872647 0.4194658507 1.6007201535 0 3.9434026889 -1.0246185913 0.2743207139 0 4.3132051185 -0.3711528137 -0.3547597946 0 -0.0247641562 -1.0651962145 1.8926828039 0 3.48085141 -0.4731444818 0.9387968687 0 -3.7571486959 0.9756258398 0.2750019194 0 -4.5142826327 1.5610319423 0.1546852258 0 0.2988112509 3.8873908587 0.2435490756 0 0.479633205 4.2409061903 1.1232201981 0 2.4884591793 0.6879752175 1.9367562408 0 1.5791410653 0.3785386892 2.166308584 0 2.8565821805 1.072444248 2.7416879836 0 0.0632634868 -2.6727416558 1.147215517 0 0.6089230141 -2.4925955232 0.3537022871 0 -0.8565134927 -2.7685421484 0.8284831495 0 -1.0624498289 1.4719180926 0.353976925 0 -2.0415036847 1.474300786 0.3105447932 0 -0.7460540666 2.4000819083 0.3613514161 0 -3.0193593312 -0.7128373352 2.3914836023 0 -2.0830742723 -0.4984738052 2.5499978278 0 -3.3244312209 -0.0392254189 1.7500736602 0 4.7427577998 1.0761943156 -1.435191165 0 4.619875726 0.8433206818 -2.3637301679 0 3.9119463251 1.5324352336 -1.1759063776 0 -2.6703273281 -2.692190862 0.5108358752 0 -2.8669217743 -2.0585195434 1.2417375382 0 -3.1600039887 -3.4976649636 0.7187252338 0 -3.6432398177 -1.0347581316 -1.5397636027 0 -2.9119791377 -0.8525565661 -2.1692550207 0 -3.2926049512 -1.6975675305 -0.9104703362 0 -1.5831028146 -0.4913040556 -3.3365965308 0 -0.8408354133 -0.1371778349 -2.794881724 0 -1.8351741311 0.2321565293 -3.9233994309 0 0.428329788 0.4002775821 -1.6688601844 0 -0.1565910465 0.6771699359 -0.9269339538 0 0.8443394872 -0.4478943363 -1.399300756 0 2.3409858138 2.1078694101 -0.4693934836 0 1.7296727289 1.5380450646 -0.9837667338 0 1.9308496001 -2.5605507086 -1.6698502931 0 2.4069930417 1.6591680888 0.4018152916 0 2.5677192633 -1.6636284988 -0.5553817785 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:1.7084,-1.9459,-.9599;-3.7948,.3028,-.4507;1.0994,3.3705,.0067;-.0941,-.1741,2.309;-.4339,.4195,1.6007;3.9434,-1.0246,.2743;4.3132,-.3712,-.3548;-.0248,-1.0652,1.8927;3.4809,-.4731,.9388;-3.7571,.9756,.275;-4.5143,1.561,.1547;.2988,3.8874,.2435;.4796,4.2409,1.1232;2.4885,.688,1.9368;1.5791,.3785,2.1663;2.8566,1.0724,2.7417;.0633,-2.6727,1.1472;.6089,-2.4926,.3537;-.8565,-2.7685,.8285;-1.0624,1.4719,.354;-2.0415,1.4743,.3105;-.7461,2.4001,.3614;-3.0194,-.7128,2.3915;-2.0831,-.4985,2.55;-3.3244,-.0392,1.7501;4.7428,1.0762,-1.4352;4.6199,.8433,-2.3637;3.9119,1.5324,-1.1759;-2.6703,-2.6922,.5108;-2.8669,-2.0585,1.2417;-3.16,-3.4977,.7187;-3.6432,-1.0348,-1.5398;-2.912,-.8526,-2.1693;-3.2926,-1.6976,-.9105;-1.5831,-.4913,-3.3366;-.8408,-.1372,-2.7949;-1.8352,.2322,-3.9234;.4283,.4003,-1.6689;-.1566,.6772,-.9269;.8443,-.4479,-1.3993;2.341,2.1079,-.4694;1.7297,1.538,-.9838;1.9308,-2.5606,-1.6699;2.407,1.6592,.4018;2.5677,-1.6636,-.5554; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF446/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/ CONF446 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 1432.0951454829 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) -0.0478934426 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.966706 0.000000 5.437697 5.794274 0.000000 4.132065 4.641063 4.391901 0.000000 4.091572 3.939312 3.687855 0.984608 0.000000 2.714251 7.884678 5.241810 4.600488 4.796379 0.000000 3.103366 8.136576 4.945575 5.153493 5.194586 0.979548 0.000000 3.452051 4.645044 4.949322 0.986027 1.567429 4.285684 4.934640 0.000000 2.985879 7.447724 4.616638 3.840169 4.069393 0.979595 1.541591 3.681000 0.000000 6.319220 0.990367 5.421568 4.344803 3.620912 7.956096 8.206158 4.551103 7.411356 0.000000 7.229293 1.570769 5.899957 5.214421 4.477045 8.844905 9.050824 5.483930 8.287030 0.964587 0.000000 6.120646 5.485388 0.981986 4.573398 3.795424 6.116521 5.882901 5.229958 5.442703 4.993013 5.346561 0.000000 6.642708 6.021405 1.545473 4.607303 3.958018 6.359566 6.176713 5.385277 5.591386 5.415889 5.749694 0.965138 0.000000 3.992016 6.732634 3.584738 2.747920 2.953818 2.795269 3.114883 3.064612 1.824545 6.469296 7.278489 4.230575 4.161795 0.000000 3.897784 5.977820 3.720982 1.767856 2.091361 3.337394 3.793801 2.175259 2.418399 5.692938 6.524932 4.200987 4.149076 0.987575 0.000000 4.912251 7.417909 3.981053 3.232218 3.543343 3.415663 3.713989 3.686797 2.455397 7.059416 7.826937 4.550474 4.278840 0.965011 1.563465 0.000000 2.770328 5.127586 6.236557 2.760057 3.164579 4.305082 5.061151 1.774168 4.069591 5.354147 6.313785 6.626269 6.926216 4.218930 3.556227 4.936739 0.000000 1.798134 5.277726 5.893756 3.113361 3.335053 3.644175 4.327140 2.192599 3.559282 5.576498 6.535957 6.388468 6.778563 4.019297 3.531328 4.843961 0.979725 0.000000 3.233247 4.438826 6.495251 3.082959 3.307321 5.136882 5.820097 2.173871 4.908539 4.768524 5.707757 6.780735 7.141745 4.936053 4.198370 5.674558 0.978140 1.564950 0.000000 4.591871 3.079028 2.898053 2.732996 1.748466 5.594426 5.726856 3.143462 4.976632 2.741158 3.458729 2.774840 3.261449 3.965944 3.384971 4.606469 4.367455 4.302424 4.271893 0.000000 5.231972 2.241919 3.681453 3.240926 2.315536 6.485755 6.650613 3.608247 5.889283 1.787002 2.479204 3.362226 3.830232 4.876826 4.213505 5.482991 4.725254 4.771047 4.435558 0.980020 0.000000 5.163088 3.788572 2.114986 3.293141 2.357187 5.807508 5.812801 3.856603 5.143501 3.332150 3.866040 1.821458 2.339100 3.984380 3.570860 4.517478 5.196741 5.076841 5.190866 0.980637 1.593060 0.000000 5.924855 3.116250 6.270954 2.975650 2.931238 7.284205 7.837417 3.056233 6.664870 2.806196 3.522576 6.065145 6.196048 5.701326 4.731597 6.151143 3.859014 4.525983 3.368500 3.571286 3.173339 4.356561 0.000000 5.365599 3.546338 5.618302 2.029660 2.112725 6.463278 7.026110 2.233803 5.792571 3.186079 3.986209 5.498081 5.573588 4.762630 3.785260 5.186977 3.361845 4.005881 3.101818 3.121959 2.984747 3.870326 0.973503 0.000000 6.025674 2.276352 5.851132 3.281152 2.930535 7.481327 7.929312 3.458433 6.867192 1.842011 2.553788 5.551200 5.760502 5.861174 4.938907 6.357990 4.333050 4.841503 3.793299 3.057646 2.451307 3.811404 0.978892 1.546530 0.000000 4.308840 8.628905 4.540547 6.243158 6.037015 2.823971 1.856519 6.195931 3.103011 8.670830 9.405082 5.519933 5.893649 4.074630 4.844171 4.583011 6.528477 5.746737 7.159473 6.087541 7.016572 5.925141 8.837111 8.059361 8.744690 0.000000 4.269314 8.646345 4.939522 6.714969 6.437149 3.302442 2.367479 6.582717 3.733248 8.783789 9.502125 5.893714 6.390933 4.802213 5.475705 5.406200 6.741821 5.882220 7.295657 6.330078 7.205821 6.216332 9.131900 8.418710 8.989676 0.965150 0.000000 4.123216 7.837893 3.561903 5.577177 5.275841 2.939842 2.111620 5.626866 2.946212 7.824972 8.530687 4.540420 4.939896 3.525351 4.236019 4.083250 6.155710 5.426835 6.727124 5.204692 6.136488 4.981259 8.112368 7.344878 7.962200 0.982666 1.544982 0.000000 4.679036 3.340507 7.156870 4.026365 3.983966 6.824820 7.409872 3.399355 6.553191 3.832712 4.649400 7.223443 7.639706 6.330233 5.497995 7.049532 2.806755 3.289075 1.843000 4.466506 4.218434 5.445770 2.752544 3.052121 3.000298 8.540584 8.597094 8.001181 0.000000 5.078733 3.049788 6.836003 3.518389 3.491276 6.955959 7.546538 3.080305 6.549764 3.306527 4.122697 6.809706 7.134160 6.058580 5.153791 6.694123 2.995361 3.613658 2.171786 4.063032 3.745565 5.015206 1.776517 2.181675 2.131964 8.654456 8.801830 8.043197 0.987120 0.000000 5.378407 4.026663 8.112996 4.793266 4.853207 7.534709 8.171677 4.138213 7.300487 4.534733 5.267127 8.168736 8.561312 7.135007 6.291260 7.821610 3.354632 3.917680 2.418623 5.406434 5.112543 6.382655 3.251641 3.675389 3.612689 9.381534 9.427206 8.882793 0.965293 1.559031 0.000000 5.459544 1.731471 6.655083 5.305721 4.719899 7.800522 8.071532 4.987583 7.563818 2.710718 3.219938 6.553436 7.205706 7.256151 6.557869 8.063425 4.862203 4.877642 4.047276 4.065729 3.504936 4.879144 3.993440 4.409973 3.451920 8.648237 8.513823 7.987723 2.810445 3.063904 3.376418 0.000000 4.899590 2.251131 6.217697 5.334419 4.687405 7.279899 7.465081 4.988042 7.118442 3.167168 3.713958 6.212721 6.948870 6.956817 6.362615 7.816603 4.812912 4.631608 4.108817 3.897517 3.510185 4.655626 4.564142 4.804561 4.024023 7.928047 7.722866 7.296635 3.259684 3.618183 3.924098 0.981936 0.000000 5.007425 2.113053 6.768739 4.787163 4.354338 7.363178 7.740577 4.351591 7.127322 2.960930 3.639440 6.739569 7.323329 6.871551 6.124598 7.669663 4.055476 4.177574 3.178913 4.076525 3.621723 4.989307 3.456480 3.856894 3.135220 8.516815 8.436553 7.899932 1.842991 2.223396 2.431504 0.978913 1.563157 0.000000 4.312615 3.721641 5.769448 5.847301 5.150469 6.623097 6.608497 5.486632 6.627439 4.463407 4.999295 5.960873 6.821925 6.765838 6.406120 7.687760 5.251073 4.735868 4.802253 4.212559 4.168378 4.768184 5.909553 5.907793 5.395444 6.788881 6.419084 6.241768 4.563847 5.006546 5.288710 2.787134 1.805298 3.203679 0.000000 3.624542 3.796682 4.890477 5.158380 4.449358 5.752955 5.707282 4.847726 5.721032 4.378059 5.007802 5.169914 6.021858 5.844098 5.543975 6.766660 4.773532 4.190868 4.478068 3.543108 3.698938 4.050738 5.654709 5.499221 5.180199 5.873461 5.564767 5.291278 4.561020 4.908246 5.386729 3.199131 2.278774 3.463668 0.984795 0.000000 5.107181 3.988076 5.822903 6.483796 5.702160 7.252054 7.134545 6.227963 7.238683 4.676891 5.057105 5.939536 6.848122 7.296780 6.983088 8.194025 6.144399 5.629519 5.704591 4.519962 4.417214 4.923939 6.494079 6.519214 5.871953 7.083274 6.668865 6.501449 5.376963 5.743722 6.100497 3.248984 2.326614 3.863377 0.965025 1.548764 0.000000 2.765091 4.396426 3.475589 4.052938 3.381408 4.261692 4.173035 3.877821 4.108604 4.650576 5.394635 3.979201 4.748555 4.162616 4.004168 5.079484 4.184137 3.534415 4.234261 2.731796 3.342401 3.082232 5.441689 4.991359 5.095634 4.373300 4.271790 3.695994 4.890410 5.037454 5.811253 4.318990 3.602451 4.338371 2.760819 1.779765 3.199166 0.000000 3.218654 3.688337 3.114956 3.346630 2.555843 4.598809 4.626602 3.317146 4.246783 3.807590 4.576089 3.447164 4.160304 3.898350 3.559508 4.763847 3.946180 3.503349 3.929925 1.758675 2.391583 2.230599 4.597767 4.145182 4.208896 4.941778 4.990654 4.164908 4.442819 4.419618 5.399808 3.932299 3.387564 3.933730 3.034261 2.149554 3.463305 0.984508 0.000000 1.784287 4.794302 4.076961 3.834999 3.374354 3.569007 3.623532 3.460283 3.523994 5.099352 5.930050 4.668110 5.336757 3.888779 3.733162 4.848540 3.470558 2.703561 3.638864 3.224207 3.866070 3.706780 5.419263 4.916225 5.240632 4.185905 4.105123 3.658117 4.586760 4.831424 5.460943 4.527969 3.855711 4.349132 3.106039 2.209979 3.743439 0.982406 1.578215 0.000000 4.132025 6.395867 1.833647 4.342378 3.851742 3.596294 3.169912 4.609178 3.153399 6.246867 6.905303 2.800975 3.248215 2.797750 3.243134 3.413062 5.536758 4.984155 5.973933 3.558897 4.496213 3.210193 6.698829 5.956682 6.452364 2.786688 3.221946 1.816095 7.008187 6.885424 7.943207 6.843446 6.264766 6.812727 5.511354 4.535650 5.734873 2.830697 2.914470 3.104288 0.000000 3.484074 5.685975 2.176218 4.135186 3.551298 3.612565 3.273427 4.257802 3.287516 5.657387 6.346935 3.012158 3.647938 3.134937 3.360073 3.919914 5.004871 4.392148 5.340347 3.096753 3.987615 2.946468 6.245966 5.583184 5.958660 3.081521 3.277227 2.190723 6.284006 6.246345 7.222589 5.983029 5.353998 5.974766 4.541866 3.562867 4.801554 1.859398 2.074205 2.213693 0.981317 0.000000 0.965063 6.516786 6.219231 5.062307 5.016876 3.192062 3.492641 4.330376 3.683044 6.974261 7.864865 6.921026 7.494470 4.885843 4.845416 5.789413 3.381764 2.418031 3.748910 5.414473 5.998465 5.991617 6.664311 6.178257 6.758028 4.603022 4.393025 4.573976 5.093481 5.634535 5.700900 5.780609 5.159422 5.348446 4.405416 3.849762 5.201983 3.320252 3.923285 2.391029 4.837712 4.160489 0.000000 3.916455 6.405420 2.189611 3.640525 3.323365 3.095080 2.885871 3.944400 2.447096 6.203221 6.926382 3.071556 3.301592 1.818212 2.332121 2.453850 4.981378 4.524656 5.516986 3.474822 4.453272 3.239181 6.247439 5.425017 6.127933 3.028242 3.634652 2.184068 6.687705 6.506985 7.595052 6.901615 6.419550 6.743529 5.875467 4.898379 6.224133 3.128516 3.049895 3.182077 0.982189 1.547020 4.724885 0.000000 0.990804 6.660325 5.273880 4.184331 4.242359 1.728943 2.181161 3.615538 2.117459 6.903561 7.813922 6.049798 6.483929 3.427400 3.543350 4.294206 3.192091 2.313115 3.855034 4.882286 5.642815 5.323085 6.387759 5.712342 6.532323 3.607144 3.710292 3.522332 5.443518 5.737674 6.147670 6.319850 5.769707 5.871170 5.132136 4.354728 5.858585 3.174355 3.610991 2.271618 3.779285 3.337147 1.565922 3.461652 0.000000 H30O15 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2416,-2.2352,1.0299;3.5889,1.2379,.5771;-1.8604,3.0008,-.3005;.2698,-.287,-2.2859;.4181,.4136,-1.6102;-3.5581,-1.9582,-.3573;-4.1076,-1.3755,.2066;.3909,-1.141,-1.8082;-3.2031,-1.3537,-1.0416;3.4334,1.8356,-.1971;4.0216,2.5925,-.09;-1.1936,3.6798,-.5426;-1.4033,3.9241,-1.4525;-2.4605,-.0517,-2.0818;-1.4922,-.1464,-2.2514;-2.8633,.1821,-2.927;.6456,-2.673,-.9504;.0288,-2.581,-.1948;1.5423,-2.5243,-.5889;.7069,1.6617,-.4202;1.6533,1.9027,-.3379;.1798,2.4839,-.5086;3.2391,-.1087,-2.2113;2.2892,-.1366,-2.4225;3.3385,.657,-1.6095;-4.9293,-.0104,1.1594;-4.8073,-.1488,2.1068;-4.2175,.6157,.9007;3.265,-1.9934,-.2054;3.3463,-1.3776,-.9726;3.9431,-2.6684,-.3336;3.6984,-.0266,1.7548;2.9104,.0125,2.3394;3.5516,-.7921,1.1625;1.4699,.1143,3.4228;.6966,.2448,2.8272;1.5092,.9121,3.9643;-.5982,.3896,1.6148;-.0549,.7529,.8785;-.7847,-.5489,1.392;-2.7911,1.5081,.2172;-2.0919,1.1354,.7962;-1.3512,-2.8402,1.7737;-2.6991,1.0036,-.6206;-2.1191,-2.1941,.5716; 0.3573635 0.2006905 0.1921069 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 1.06D-04 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 523 523 523 523 523 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22702878247 -1147.22702878 1 1.143308206578e+03 -5.575265415694e+03 1.852667852699e+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. PT17883.900S Thu Jul 18 21:28:35 2024 -19.12990 -19.12926 -19.12872 -19.12813 -19.12468 -19.12293 -19.12209 -19.12201 -19.12038 -19.12000 -19.11728 -19.11499 -19.11336 -19.11285 -19.11151 -1.03011 -1.02525 -1.02107 -1.01961 -1.01618 -1.01465 -1.01381 -1.00815 -1.00567 -1.00397 -1.00211 -0.99417 -0.99384 -0.99114 -0.98732 -0.54957 -0.54213 -0.54052 -0.53758 -0.53717 -0.53206 -0.53146 -0.53085 -0.52769 -0.52657 -0.52647 -0.52493 -0.52390 -0.52112 -0.52060 -0.44071 -0.43672 -0.43309 -0.42333 -0.41315 -0.41050 -0.40779 -0.40293 -0.39731 -0.39396 -0.38764 -0.38257 -0.37790 -0.37692 -0.36489 -0.33175 -0.32989 -0.32958 -0.32723 -0.32611 -0.32371 -0.32274 -0.32228 -0.32146 -0.31933 -0.31858 -0.31635 -0.31612 -0.31564 -0.31351 -0.00170 0.02328 0.03474 0.04056 0.05308 0.05949 0.06141 0.07645 0.09045 0.09249 0.09753 0.10101 0.10690 0.11037 0.11722 0.12167 0.12610 0.13013 0.13421 0.13774 0.13963 0.14425 0.15479 0.15665 0.16138 0.16343 0.16704 0.16907 0.17362 0.17796 0.18775 0.19096 0.19234 0.19582 0.20022 0.20300 0.20565 0.20961 0.21411 0.21738 0.22291 0.22613 0.23151 0.23303 0.24153 0.24337 0.24735 0.25146 0.25423 0.26006 0.26199 0.26583 0.26945 0.27187 0.27231 0.27521 0.27665 0.27795 0.27953 0.28206 0.28595 0.28900 0.29312 0.29617 0.30056 0.30510 0.30739 0.31149 0.31548 0.31882 0.32449 0.33596 0.34787 0.35564 0.39642 0.39982 0.40436 0.41662 0.42157 0.43071 0.44869 0.45640 0.46854 0.47709 0.48232 0.48441 0.49963 0.50755 0.50980 0.51739 0.52574 0.52840 0.53471 0.54218 0.54938 0.55657 0.56125 0.56414 0.57314 0.58075 0.58767 0.58980 0.59674 0.60182 0.61444 0.62089 0.62393 0.63719 0.64171 0.65127 0.65514 0.66397 0.66901 0.67471 0.68763 0.70099 0.71383 0.72051 0.74774 0.75672 0.93399 0.95121 0.95702 0.96531 0.96890 0.96973 0.97951 0.99017 1.00227 1.00818 1.00998 1.01172 1.01372 1.01831 1.02947 1.04463 1.04508 1.04924 1.05434 1.05898 1.06229 1.06329 1.06945 1.07359 1.07595 1.08141 1.08885 1.09375 1.10104 1.10628 1.10805 1.11140 1.11862 1.12239 1.12715 1.13450 1.13920 1.14557 1.15185 1.15963 1.17527 1.18117 1.19696 1.21569 1.21961 1.24550 1.26043 1.26438 1.26930 1.27055 1.27932 1.28479 1.29389 1.29754 1.30598 1.31062 1.31614 1.32309 1.33468 1.34315 1.34855 1.35742 1.36283 1.36443 1.37353 1.38222 1.39240 1.40150 1.40641 1.40918 1.41765 1.42170 1.43118 1.44804 1.44959 1.46075 1.46883 1.47149 1.47611 1.48665 1.50865 1.51015 1.51521 1.52681 1.53199 1.55316 1.55662 1.56357 1.57460 1.58382 1.59217 1.60258 1.60823 1.61852 1.62377 1.62750 1.65157 1.66106 1.66330 1.66680 1.68134 1.69725 1.70037 1.72088 1.72505 1.74228 1.74889 1.75730 1.75914 1.76714 1.77145 1.78474 1.79279 1.80564 1.81654 1.83381 1.84367 1.86070 1.87233 1.91013 2.03038 2.03184 2.03615 2.04103 2.04760 2.06031 2.06395 2.17164 2.19871 2.23670 2.24562 2.24843 2.26389 2.28989 2.29460 2.30612 2.32160 2.33588 2.34542 2.35857 2.37240 2.39319 2.40664 2.43447 2.44431 2.45888 2.47952 2.50746 2.52851 2.53754 2.55285 2.57534 2.58022 2.58679 2.59542 2.59584 2.60383 2.69988 2.70199 2.70962 2.71672 2.71944 2.73409 2.73595 2.73888 2.74537 2.76148 2.77047 2.78426 2.78688 2.79704 2.80230 2.81066 2.82274 2.83646 2.85137 2.87489 2.88623 2.92171 2.94859 3.06558 3.06928 3.07311 3.07490 3.08584 3.08773 3.09574 3.09728 3.09978 3.10525 3.11869 3.12056 3.12579 3.12863 3.13093 3.13509 3.14352 3.14879 3.15247 3.15658 3.16026 3.16839 3.17349 3.17693 3.18583 3.18799 3.19130 3.19576 3.20735 3.21627 3.29495 3.29649 3.30660 3.30773 3.31110 3.31592 3.32080 3.32942 3.33679 3.34280 3.35423 3.36219 3.37160 3.38291 3.39806 3.68791 3.70308 3.70519 3.70947 3.71727 3.72645 3.73170 3.74136 3.74525 3.74683 3.75246 3.76088 3.76689 3.82144 3.83959 3.90843 3.91137 3.92261 3.92840 3.93120 3.93461 3.94059 3.94284 3.94369 3.95376 3.96002 3.96174 3.97337 3.99550 4.01610 5.00782 5.01892 5.01907 5.02329 5.02985 5.03215 5.04079 5.04184 5.05927 5.07211 5.08302 5.09720 5.17171 5.23433 5.24885 5.34911 5.37332 5.38921 5.39855 5.40237 5.42920 5.44192 5.45202 5.45929 5.46584 5.48564 5.49143 5.49915 5.51330 5.53174 5.65724 5.66805 5.67798 5.68112 5.68391 5.68976 5.69453 5.70714 5.71482 5.73026 5.74014 5.75247 5.76023 5.78061 5.80291 49.87177 49.88231 49.89127 49.90767 49.91173 49.91406 49.92259 49.93073 49.93793 49.94133 49.94957 49.95488 49.96893 49.98167 49.99565 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 -0.775746 0.411676 0.399512 -0.832774 0.412550 -0.749707 0.382310 0.424736 0.377285 -0.784481 0.359594 -0.722530 0.315912 -0.770888 0.416948 0.345706 -0.796304 0.399388 0.386167 -0.855341 0.434771 0.431758 -0.764406 0.365415 0.394704 -0.724573 0.313968 0.403622 -0.749823 0.425771 0.336370 -0.788897 0.422109 0.377406 -0.751641 0.423021 0.316266 -0.857814 0.424911 0.448082 -0.767144 0.378755 0.340862 0.399516 0.422977 -0.00000 0.9183 3.7774 1.1245 4.0468 -120.5028 -103.2375 -101.9168 0.9945 1.3652 -14.0921 -11.9504 5.3149 6.6356 0.9945 1.3652 -14.0921 137.2317 9.6731 22.8981 79.1881 26.7142 -9.8668 -106.4926 42.4131 11.6446 49.2451 -5217.9955 -1953.2951 -1527.9305 -72.3141 -76.8112 6.9610 -230.4088 95.7712 35.6322 -863.0047 -982.8992 -476.3092 -55.4536 2.2245 45.0282 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CABRERA LAMSABHI 18-Jul-2024 0 Wavefunction 15-agua/ CONF446water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2270288 RMSD=5.676e-09 Dipole=-0.726323,1.3208933,-0.5124293 Quadrupole=-7.8943138,4.4212026,3.4731113,-3.3063253,-0.7874917,10.5961019 PG=C01 [X(H30O15)] 0 1.7084150402 -1.9458819757 -0.9598836256 0 -3.7948447168 0.3027787109 -0.4507266062 0 1.0994135336 3.3704536589 0.0066755945 0 -0.0940519188 -0.1740683095 2.3090225526 0 -0.433872647 0.4194658507 1.6007201535 0 3.9434026889 -1.0246185913 0.2743207139 0 4.3132051185 -0.3711528137 -0.3547597946 0 -0.0247641562 -1.0651962145 1.8926828039 0 3.48085141 -0.4731444818 0.9387968687 0 -3.7571486959 0.9756258398 0.2750019194 0 -4.5142826327 1.5610319423 0.1546852258 0 0.2988112509 3.8873908587 0.2435490756 0 0.479633205 4.2409061903 1.1232201981 0 2.4884591793 0.6879752175 1.9367562408 0 1.5791410653 0.3785386892 2.166308584 0 2.8565821805 1.072444248 2.7416879836 0 0.0632634868 -2.6727416558 1.147215517 0 0.6089230141 -2.4925955232 0.3537022871 0 -0.8565134927 -2.7685421484 0.8284831495 0 -1.0624498289 1.4719180926 0.353976925 0 -2.0415036847 1.474300786 0.3105447932 0 -0.7460540666 2.4000819083 0.3613514161 0 -3.0193593312 -0.7128373352 2.3914836023 0 -2.0830742723 -0.4984738052 2.5499978278 0 -3.3244312209 -0.0392254189 1.7500736602 0 4.7427577998 1.0761943156 -1.435191165 0 4.619875726 0.8433206818 -2.3637301679 0 3.9119463251 1.5324352336 -1.1759063776 0 -2.6703273281 -2.692190862 0.5108358752 0 -2.8669217743 -2.0585195434 1.2417375382 0 -3.1600039887 -3.4976649636 0.7187252338 0 -3.6432398177 -1.0347581316 -1.5397636027 0 -2.9119791377 -0.8525565661 -2.1692550207 0 -3.2926049512 -1.6975675305 -0.9104703362 0 -1.5831028146 -0.4913040556 -3.3365965308 0 -0.8408354133 -0.1371778349 -2.794881724 0 -1.8351741311 0.2321565293 -3.9233994309 0 0.428329788 0.4002775821 -1.6688601844 0 -0.1565910465 0.6771699359 -0.9269339538 0 0.8443394872 -0.4478943363 -1.399300756 0 2.3409858138 2.1078694101 -0.4693934836 0 1.7296727289 1.5380450646 -0.9837667338 0 1.9308496001 -2.5605507086 -1.6698502931 0 2.4069930417 1.6591680888 0.4018152916 0 2.5677192633 -1.6636284988 -0.5553817785 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:1.7084,-1.9459,-.9599;-3.7948,.3028,-.4507;1.0994,3.3705,.0067;-.0941,-.1741,2.309;-.4339,.4195,1.6007;3.9434,-1.0246,.2743;4.3132,-.3712,-.3548;-.0248,-1.0652,1.8927;3.4809,-.4731,.9388;-3.7571,.9756,.275;-4.5143,1.561,.1547;.2988,3.8874,.2435;.4796,4.2409,1.1232;2.4885,.688,1.9368;1.5791,.3785,2.1663;2.8566,1.0724,2.7417;.0633,-2.6727,1.1472;.6089,-2.4926,.3537;-.8565,-2.7685,.8285;-1.0624,1.4719,.354;-2.0415,1.4743,.3105;-.7461,2.4001,.3614;-3.0194,-.7128,2.3915;-2.0831,-.4985,2.55;-3.3244,-.0392,1.7501;4.7428,1.0762,-1.4352;4.6199,.8433,-2.3637;3.9119,1.5324,-1.1759;-2.6703,-2.6922,.5108;-2.8669,-2.0585,1.2417;-3.16,-3.4977,.7187;-3.6432,-1.0348,-1.5398;-2.912,-.8526,-2.1693;-3.2926,-1.6976,-.9105;-1.5831,-.4913,-3.3366;-.8408,-.1372,-2.7949;-1.8352,.2322,-3.9234;.4283,.4003,-1.6689;-.1566,.6772,-.9269;.8443,-.4479,-1.3993;2.341,2.1079,-.4694;1.7297,1.538,-.9838;1.9308,-2.5606,-1.6699;2.407,1.6592,.4018;2.5677,-1.6636,-.5554; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF446/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/ CONF446 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 1432.0951454829 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) -0.0478934426 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.966706 0.000000 5.437697 5.794274 0.000000 4.132065 4.641063 4.391901 0.000000 4.091572 3.939312 3.687855 0.984608 0.000000 2.714251 7.884678 5.241810 4.600488 4.796379 0.000000 3.103366 8.136576 4.945575 5.153493 5.194586 0.979548 0.000000 3.452051 4.645044 4.949322 0.986027 1.567429 4.285684 4.934640 0.000000 2.985879 7.447724 4.616638 3.840169 4.069393 0.979595 1.541591 3.681000 0.000000 6.319220 0.990367 5.421568 4.344803 3.620912 7.956096 8.206158 4.551103 7.411356 0.000000 7.229293 1.570769 5.899957 5.214421 4.477045 8.844905 9.050824 5.483930 8.287030 0.964587 0.000000 6.120646 5.485388 0.981986 4.573398 3.795424 6.116521 5.882901 5.229958 5.442703 4.993013 5.346561 0.000000 6.642708 6.021405 1.545473 4.607303 3.958018 6.359566 6.176713 5.385277 5.591386 5.415889 5.749694 0.965138 0.000000 3.992016 6.732634 3.584738 2.747920 2.953818 2.795269 3.114883 3.064612 1.824545 6.469296 7.278489 4.230575 4.161795 0.000000 3.897784 5.977820 3.720982 1.767856 2.091361 3.337394 3.793801 2.175259 2.418399 5.692938 6.524932 4.200987 4.149076 0.987575 0.000000 4.912251 7.417909 3.981053 3.232218 3.543343 3.415663 3.713989 3.686797 2.455397 7.059416 7.826937 4.550474 4.278840 0.965011 1.563465 0.000000 2.770328 5.127586 6.236557 2.760057 3.164579 4.305082 5.061151 1.774168 4.069591 5.354147 6.313785 6.626269 6.926216 4.218930 3.556227 4.936739 0.000000 1.798134 5.277726 5.893756 3.113361 3.335053 3.644175 4.327140 2.192599 3.559282 5.576498 6.535957 6.388468 6.778563 4.019297 3.531328 4.843961 0.979725 0.000000 3.233247 4.438826 6.495251 3.082959 3.307321 5.136882 5.820097 2.173871 4.908539 4.768524 5.707757 6.780735 7.141745 4.936053 4.198370 5.674558 0.978140 1.564950 0.000000 4.591871 3.079028 2.898053 2.732996 1.748466 5.594426 5.726856 3.143462 4.976632 2.741158 3.458729 2.774840 3.261449 3.965944 3.384971 4.606469 4.367455 4.302424 4.271893 0.000000 5.231972 2.241919 3.681453 3.240926 2.315536 6.485755 6.650613 3.608247 5.889283 1.787002 2.479204 3.362226 3.830232 4.876826 4.213505 5.482991 4.725254 4.771047 4.435558 0.980020 0.000000 5.163088 3.788572 2.114986 3.293141 2.357187 5.807508 5.812801 3.856603 5.143501 3.332150 3.866040 1.821458 2.339100 3.984380 3.570860 4.517478 5.196741 5.076841 5.190866 0.980637 1.593060 0.000000 5.924855 3.116250 6.270954 2.975650 2.931238 7.284205 7.837417 3.056233 6.664870 2.806196 3.522576 6.065145 6.196048 5.701326 4.731597 6.151143 3.859014 4.525983 3.368500 3.571286 3.173339 4.356561 0.000000 5.365599 3.546338 5.618302 2.029660 2.112725 6.463278 7.026110 2.233803 5.792571 3.186079 3.986209 5.498081 5.573588 4.762630 3.785260 5.186977 3.361845 4.005881 3.101818 3.121959 2.984747 3.870326 0.973503 0.000000 6.025674 2.276352 5.851132 3.281152 2.930535 7.481327 7.929312 3.458433 6.867192 1.842011 2.553788 5.551200 5.760502 5.861174 4.938907 6.357990 4.333050 4.841503 3.793299 3.057646 2.451307 3.811404 0.978892 1.546530 0.000000 4.308840 8.628905 4.540547 6.243158 6.037015 2.823971 1.856519 6.195931 3.103011 8.670830 9.405082 5.519933 5.893649 4.074630 4.844171 4.583011 6.528477 5.746737 7.159473 6.087541 7.016572 5.925141 8.837111 8.059361 8.744690 0.000000 4.269314 8.646345 4.939522 6.714969 6.437149 3.302442 2.367479 6.582717 3.733248 8.783789 9.502125 5.893714 6.390933 4.802213 5.475705 5.406200 6.741821 5.882220 7.295657 6.330078 7.205821 6.216332 9.131900 8.418710 8.989676 0.965150 0.000000 4.123216 7.837893 3.561903 5.577177 5.275841 2.939842 2.111620 5.626866 2.946212 7.824972 8.530687 4.540420 4.939896 3.525351 4.236019 4.083250 6.155710 5.426835 6.727124 5.204692 6.136488 4.981259 8.112368 7.344878 7.962200 0.982666 1.544982 0.000000 4.679036 3.340507 7.156870 4.026365 3.983966 6.824820 7.409872 3.399355 6.553191 3.832712 4.649400 7.223443 7.639706 6.330233 5.497995 7.049532 2.806755 3.289075 1.843000 4.466506 4.218434 5.445770 2.752544 3.052121 3.000298 8.540584 8.597094 8.001181 0.000000 5.078733 3.049788 6.836003 3.518389 3.491276 6.955959 7.546538 3.080305 6.549764 3.306527 4.122697 6.809706 7.134160 6.058580 5.153791 6.694123 2.995361 3.613658 2.171786 4.063032 3.745565 5.015206 1.776517 2.181675 2.131964 8.654456 8.801830 8.043197 0.987120 0.000000 5.378407 4.026663 8.112996 4.793266 4.853207 7.534709 8.171677 4.138213 7.300487 4.534733 5.267127 8.168736 8.561312 7.135007 6.291260 7.821610 3.354632 3.917680 2.418623 5.406434 5.112543 6.382655 3.251641 3.675389 3.612689 9.381534 9.427206 8.882793 0.965293 1.559031 0.000000 5.459544 1.731471 6.655083 5.305721 4.719899 7.800522 8.071532 4.987583 7.563818 2.710718 3.219938 6.553436 7.205706 7.256151 6.557869 8.063425 4.862203 4.877642 4.047276 4.065729 3.504936 4.879144 3.993440 4.409973 3.451920 8.648237 8.513823 7.987723 2.810445 3.063904 3.376418 0.000000 4.899590 2.251131 6.217697 5.334419 4.687405 7.279899 7.465081 4.988042 7.118442 3.167168 3.713958 6.212721 6.948870 6.956817 6.362615 7.816603 4.812912 4.631608 4.108817 3.897517 3.510185 4.655626 4.564142 4.804561 4.024023 7.928047 7.722866 7.296635 3.259684 3.618183 3.924098 0.981936 0.000000 5.007425 2.113053 6.768739 4.787163 4.354338 7.363178 7.740577 4.351591 7.127322 2.960930 3.639440 6.739569 7.323329 6.871551 6.124598 7.669663 4.055476 4.177574 3.178913 4.076525 3.621723 4.989307 3.456480 3.856894 3.135220 8.516815 8.436553 7.899932 1.842991 2.223396 2.431504 0.978913 1.563157 0.000000 4.312615 3.721641 5.769448 5.847301 5.150469 6.623097 6.608497 5.486632 6.627439 4.463407 4.999295 5.960873 6.821925 6.765838 6.406120 7.687760 5.251073 4.735868 4.802253 4.212559 4.168378 4.768184 5.909553 5.907793 5.395444 6.788881 6.419084 6.241768 4.563847 5.006546 5.288710 2.787134 1.805298 3.203679 0.000000 3.624542 3.796682 4.890477 5.158380 4.449358 5.752955 5.707282 4.847726 5.721032 4.378059 5.007802 5.169914 6.021858 5.844098 5.543975 6.766660 4.773532 4.190868 4.478068 3.543108 3.698938 4.050738 5.654709 5.499221 5.180199 5.873461 5.564767 5.291278 4.561020 4.908246 5.386729 3.199131 2.278774 3.463668 0.984795 0.000000 5.107181 3.988076 5.822903 6.483796 5.702160 7.252054 7.134545 6.227963 7.238683 4.676891 5.057105 5.939536 6.848122 7.296780 6.983088 8.194025 6.144399 5.629519 5.704591 4.519962 4.417214 4.923939 6.494079 6.519214 5.871953 7.083274 6.668865 6.501449 5.376963 5.743722 6.100497 3.248984 2.326614 3.863377 0.965025 1.548764 0.000000 2.765091 4.396426 3.475589 4.052938 3.381408 4.261692 4.173035 3.877821 4.108604 4.650576 5.394635 3.979201 4.748555 4.162616 4.004168 5.079484 4.184137 3.534415 4.234261 2.731796 3.342401 3.082232 5.441689 4.991359 5.095634 4.373300 4.271790 3.695994 4.890410 5.037454 5.811253 4.318990 3.602451 4.338371 2.760819 1.779765 3.199166 0.000000 3.218654 3.688337 3.114956 3.346630 2.555843 4.598809 4.626602 3.317146 4.246783 3.807590 4.576089 3.447164 4.160304 3.898350 3.559508 4.763847 3.946180 3.503349 3.929925 1.758675 2.391583 2.230599 4.597767 4.145182 4.208896 4.941778 4.990654 4.164908 4.442819 4.419618 5.399808 3.932299 3.387564 3.933730 3.034261 2.149554 3.463305 0.984508 0.000000 1.784287 4.794302 4.076961 3.834999 3.374354 3.569007 3.623532 3.460283 3.523994 5.099352 5.930050 4.668110 5.336757 3.888779 3.733162 4.848540 3.470558 2.703561 3.638864 3.224207 3.866070 3.706780 5.419263 4.916225 5.240632 4.185905 4.105123 3.658117 4.586760 4.831424 5.460943 4.527969 3.855711 4.349132 3.106039 2.209979 3.743439 0.982406 1.578215 0.000000 4.132025 6.395867 1.833647 4.342378 3.851742 3.596294 3.169912 4.609178 3.153399 6.246867 6.905303 2.800975 3.248215 2.797750 3.243134 3.413062 5.536758 4.984155 5.973933 3.558897 4.496213 3.210193 6.698829 5.956682 6.452364 2.786688 3.221946 1.816095 7.008187 6.885424 7.943207 6.843446 6.264766 6.812727 5.511354 4.535650 5.734873 2.830697 2.914470 3.104288 0.000000 3.484074 5.685975 2.176218 4.135186 3.551298 3.612565 3.273427 4.257802 3.287516 5.657387 6.346935 3.012158 3.647938 3.134937 3.360073 3.919914 5.004871 4.392148 5.340347 3.096753 3.987615 2.946468 6.245966 5.583184 5.958660 3.081521 3.277227 2.190723 6.284006 6.246345 7.222589 5.983029 5.353998 5.974766 4.541866 3.562867 4.801554 1.859398 2.074205 2.213693 0.981317 0.000000 0.965063 6.516786 6.219231 5.062307 5.016876 3.192062 3.492641 4.330376 3.683044 6.974261 7.864865 6.921026 7.494470 4.885843 4.845416 5.789413 3.381764 2.418031 3.748910 5.414473 5.998465 5.991617 6.664311 6.178257 6.758028 4.603022 4.393025 4.573976 5.093481 5.634535 5.700900 5.780609 5.159422 5.348446 4.405416 3.849762 5.201983 3.320252 3.923285 2.391029 4.837712 4.160489 0.000000 3.916455 6.405420 2.189611 3.640525 3.323365 3.095080 2.885871 3.944400 2.447096 6.203221 6.926382 3.071556 3.301592 1.818212 2.332121 2.453850 4.981378 4.524656 5.516986 3.474822 4.453272 3.239181 6.247439 5.425017 6.127933 3.028242 3.634652 2.184068 6.687705 6.506985 7.595052 6.901615 6.419550 6.743529 5.875467 4.898379 6.224133 3.128516 3.049895 3.182077 0.982189 1.547020 4.724885 0.000000 0.990804 6.660325 5.273880 4.184331 4.242359 1.728943 2.181161 3.615538 2.117459 6.903561 7.813922 6.049798 6.483929 3.427400 3.543350 4.294206 3.192091 2.313115 3.855034 4.882286 5.642815 5.323085 6.387759 5.712342 6.532323 3.607144 3.710292 3.522332 5.443518 5.737674 6.147670 6.319850 5.769707 5.871170 5.132136 4.354728 5.858585 3.174355 3.610991 2.271618 3.779285 3.337147 1.565922 3.461652 0.000000 H30O15 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2416,-2.2352,1.0299;3.5889,1.2379,.5771;-1.8604,3.0008,-.3005;.2698,-.287,-2.2859;.4181,.4136,-1.6102;-3.5581,-1.9582,-.3573;-4.1076,-1.3755,.2066;.3909,-1.141,-1.8082;-3.2031,-1.3537,-1.0416;3.4334,1.8356,-.1971;4.0216,2.5925,-.09;-1.1936,3.6798,-.5426;-1.4033,3.9241,-1.4525;-2.4605,-.0517,-2.0818;-1.4922,-.1464,-2.2514;-2.8633,.1821,-2.927;.6456,-2.673,-.9504;.0288,-2.581,-.1948;1.5423,-2.5243,-.5889;.7069,1.6617,-.4202;1.6533,1.9027,-.3379;.1798,2.4839,-.5086;3.2391,-.1087,-2.2113;2.2892,-.1366,-2.4225;3.3385,.657,-1.6095;-4.9293,-.0104,1.1594;-4.8073,-.1488,2.1068;-4.2175,.6157,.9007;3.265,-1.9934,-.2054;3.3463,-1.3776,-.9726;3.9431,-2.6684,-.3336;3.6984,-.0266,1.7548;2.9104,.0125,2.3394;3.5516,-.7921,1.1625;1.4699,.1143,3.4228;.6966,.2448,2.8272;1.5092,.9121,3.9643;-.5982,.3896,1.6148;-.0549,.7529,.8785;-.7847,-.5489,1.392;-2.7911,1.5081,.2172;-2.0919,1.1354,.7962;-1.3512,-2.8402,1.7737;-2.6991,1.0036,-.6206;-2.1191,-2.1941,.5716; 0.3573635 0.2006905 0.1921069 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 855 RedAO= T EigKep= 6.31D-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= 925 919 919 919 925 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.23864082776 -1147.26767369576 -0.029032867996 -1147.26779373889 -0.000120043131 -1147.26781690660 -0.000023167715 -1147.26782888420 -0.000011977597 -1147.26782896727 -0.000000083071 -1147.26782899795 -0.000000030675 -1147.26782899828 -0.000000000333 -1147.26782899828 -0.000000000001 -1147.26782900 9 1.143204307043e+03 -5.575652472108e+03 1.853118008432e+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. PT3960.500S Thu Jul 18 21:32:46 2024 -19.12958 -19.12886 -19.12835 -19.12787 -19.12450 -19.12272 -19.12182 -19.12176 -19.12004 -19.11980 -19.11712 -19.11483 -19.11304 -19.11270 -19.11139 -1.02913 -1.02425 -1.02012 -1.01868 -1.01516 -1.01359 -1.01279 -1.00705 -1.00454 -1.00283 -1.00104 -0.99306 -0.99280 -0.99005 -0.98616 -0.54857 -0.54105 -0.53947 -0.53647 -0.53610 -0.53096 -0.53027 -0.52974 -0.52656 -0.52548 -0.52526 -0.52377 -0.52278 -0.52004 -0.51949 -0.44068 -0.43669 -0.43312 -0.42336 -0.41328 -0.41052 -0.40800 -0.40307 -0.39752 -0.39409 -0.38786 -0.38262 -0.37792 -0.37710 -0.36505 -0.33195 -0.33010 -0.32977 -0.32736 -0.32629 -0.32391 -0.32293 -0.32248 -0.32163 -0.31940 -0.31863 -0.31651 -0.31619 -0.31585 -0.31369 -0.00245 0.02215 0.03318 0.03919 0.05158 0.05784 0.05982 0.07499 0.08948 0.09122 0.09639 0.09965 0.10542 0.10889 0.11638 0.12005 0.12465 0.12916 0.13274 0.13631 0.13816 0.14268 0.15297 0.15471 0.15913 0.16127 0.16510 0.16705 0.17206 0.17550 0.18501 0.18827 0.19001 0.19294 0.19767 0.19938 0.20246 0.20630 0.21128 0.21445 0.21961 0.22091 0.22579 0.22816 0.23805 0.24011 0.24273 0.24834 0.24948 0.25634 0.25864 0.26113 0.26488 0.26714 0.26873 0.27084 0.27222 0.27431 0.27657 0.27859 0.28119 0.28500 0.28992 0.29371 0.29395 0.29925 0.30281 0.30491 0.30928 0.30961 0.31526 0.32891 0.33748 0.34494 0.37497 0.38035 0.38207 0.40176 0.40745 0.41044 0.42908 0.43324 0.44817 0.45298 0.45793 0.46580 0.47161 0.47771 0.48360 0.48797 0.49625 0.49908 0.50768 0.51408 0.51953 0.52165 0.52533 0.52664 0.53353 0.53785 0.54225 0.54886 0.55287 0.55606 0.56131 0.56290 0.56659 0.57403 0.58303 0.58735 0.59055 0.59902 0.60480 0.61556 0.61685 0.62281 0.62977 0.63411 0.63709 0.64620 0.65268 0.65667 0.66626 0.66961 0.67782 0.68878 0.69056 0.69833 0.70404 0.70673 0.71494 0.72411 0.73107 0.73768 0.74309 0.74955 0.75685 0.75796 0.76371 0.77242 0.78003 0.78496 0.79785 0.80008 0.80742 0.81855 0.82069 0.82737 0.83124 0.83704 0.84070 0.84571 0.85238 0.85857 0.86498 0.86785 0.86990 0.87728 0.88159 0.88746 0.89039 0.89264 0.89834 0.90493 0.90783 0.91056 0.91719 0.91899 0.92235 0.92787 0.93165 0.93329 0.94238 0.94458 0.95520 0.95842 0.96323 0.96980 0.97388 0.97743 0.98200 0.98879 0.99319 0.99541 1.00054 1.00980 1.01062 1.01183 1.01529 1.01933 1.02860 1.03148 1.03239 1.03591 1.04232 1.04705 1.05025 1.05625 1.05900 1.06170 1.07010 1.07297 1.07555 1.07842 1.08425 1.08596 1.09502 1.09802 1.10338 1.10606 1.11262 1.11608 1.12199 1.12800 1.13381 1.13621 1.14314 1.15031 1.15429 1.16075 1.16486 1.16735 1.17336 1.18002 1.18909 1.19138 1.19820 1.20907 1.21497 1.22300 1.22968 1.23734 1.24496 1.25182 1.25768 1.26239 1.26800 1.27473 1.27849 1.28650 1.28948 1.29899 1.30004 1.30657 1.31846 1.32439 1.32835 1.33419 1.33854 1.34477 1.35456 1.35772 1.36905 1.37058 1.37887 1.38819 1.39167 1.39619 1.40081 1.40836 1.41872 1.42659 1.43257 1.44117 1.44984 1.45565 1.47775 1.47946 1.48784 1.49656 1.50744 1.51304 1.52238 1.52515 1.53533 1.53708 1.54291 1.55255 1.56472 1.56640 1.57491 1.59083 1.59318 1.59742 1.61308 1.62272 1.62356 1.63221 1.63776 1.64547 1.65602 1.66220 1.66596 1.68348 1.69136 1.71492 1.72384 1.73466 1.74189 1.75604 1.78261 1.78994 1.80120 1.80717 1.81933 1.83573 1.86211 1.86310 1.88710 1.89197 1.90392 1.92655 1.93673 1.94619 1.97033 1.99828 2.00608 2.05011 2.06258 2.08101 2.08966 2.09502 2.12140 2.13640 2.14521 2.16699 2.18547 2.19376 2.20655 2.21425 2.22312 2.23584 2.25517 2.27293 2.28024 2.29668 2.30999 2.31779 2.34555 2.35082 2.35471 2.36892 2.37503 2.38522 2.40992 2.70507 2.71451 2.72647 2.73456 2.74554 2.75370 2.76051 2.76382 2.77171 2.77679 2.78362 2.78753 2.81285 2.83271 2.84276 2.84980 2.86415 2.86610 2.88057 2.88591 2.89396 2.93052 2.94231 2.95189 2.96204 2.97597 3.02157 3.04287 3.07134 3.08289 3.11047 3.12631 3.14008 3.15278 3.15552 3.16321 3.17962 3.18724 3.19306 3.19754 3.21302 3.22317 3.22948 3.23897 3.24710 3.24900 3.26361 3.27585 3.28029 3.28405 3.29756 3.30546 3.31511 3.32269 3.33412 3.33803 3.34557 3.35232 3.35615 3.36390 3.37110 3.38329 3.39106 3.39551 3.40252 3.41368 3.41933 3.42661 3.43473 3.44009 3.44497 3.45510 3.45752 3.46184 3.46940 3.47192 3.47757 3.48675 3.48906 3.49318 3.49814 3.50226 3.50946 3.51356 3.52691 3.53417 3.53645 3.54204 3.54227 3.54950 3.55740 3.56457 3.56776 3.57650 3.57865 3.58492 3.59777 3.61459 3.62358 3.62865 3.63661 3.64774 3.75766 3.78718 3.80277 3.82186 3.82300 3.83175 3.83614 3.83800 3.85144 3.86108 3.89580 3.92075 3.93259 3.95546 3.96184 3.96800 3.99944 4.01271 4.02685 4.03664 4.04138 4.04514 4.05720 4.06491 4.06539 4.11864 4.13050 4.13626 4.14914 4.15609 4.16661 4.18137 4.18739 4.18784 4.19603 4.20361 4.20869 4.21650 4.22321 4.23503 4.24279 4.24949 4.25224 4.26112 4.26380 4.28715 4.30146 4.32289 4.32487 4.34281 4.34932 4.35030 4.35996 4.37359 4.37615 4.37813 4.39373 4.40439 4.41216 4.42142 4.45341 4.47719 4.52677 4.64286 4.64386 4.64908 4.65312 4.65759 4.65823 4.66073 4.71255 4.72343 4.73761 4.75600 4.76182 4.79569 4.80925 4.83745 4.85958 4.86615 4.87293 4.87874 4.88377 4.88886 4.89760 4.90028 4.90386 4.90862 4.92691 4.93798 4.94988 4.96314 4.99354 5.01562 5.02987 5.04004 5.04068 5.04616 5.05311 5.06275 5.06922 5.07103 5.10067 5.11166 5.14892 5.15933 5.16852 5.17359 5.18532 5.18861 5.19813 5.21422 5.22114 5.23068 5.24198 5.25389 5.26539 5.26836 5.27247 5.27745 5.28338 5.29289 5.29445 5.30056 5.30989 5.31128 5.32095 5.32747 5.32872 5.32982 5.33848 5.34212 5.35004 5.35919 5.36632 5.37571 5.37795 5.38011 5.38560 5.38852 5.39536 5.39826 5.40725 5.40946 5.41497 5.41640 5.42651 5.43213 5.43766 5.44162 5.45050 5.45846 5.46338 5.46827 5.47514 5.47928 5.48637 5.50388 5.51430 5.51719 5.52763 5.54214 5.55358 5.56886 5.57112 5.57458 5.58074 5.58300 5.58810 5.59098 5.59268 5.59396 5.59719 5.60261 5.60718 5.61482 5.61860 5.62294 5.62972 5.63392 5.64242 5.64607 5.67318 5.68677 5.69291 5.70203 5.70566 5.71707 5.72052 5.73348 5.73808 5.74245 5.74546 5.75392 5.76098 5.76886 5.77592 5.81374 5.82477 5.82906 5.85556 5.87185 5.88359 5.89092 5.89926 5.92052 5.93770 5.94989 5.96559 5.96932 5.98130 6.00757 6.02444 6.93758 6.93841 6.94886 6.95256 6.95768 6.96479 6.97247 6.98241 6.98753 6.99739 7.00130 7.00417 7.00913 7.01969 7.02331 7.02822 7.02993 7.04347 7.04755 7.05730 7.06813 7.07213 7.08618 7.08882 7.10794 7.11793 7.12939 7.14848 7.16611 7.20762 14.35561 14.36262 14.37003 14.37079 14.37965 14.38117 14.38479 14.38626 14.38796 14.39186 14.39432 14.39759 14.40312 14.40516 14.40857 14.41156 14.41202 14.41583 14.41978 14.42071 14.42300 14.42813 14.43449 14.43914 14.44080 14.44300 14.45147 14.45767 14.45853 14.46610 14.47017 14.47407 14.47697 14.47832 14.48286 14.48754 14.49042 14.49411 14.49800 14.50810 14.51461 14.51776 14.51954 14.52651 14.56748 14.66807 14.67800 14.67890 14.67975 14.68568 14.68706 14.69507 14.69682 14.70850 14.71264 14.71948 14.73723 14.78474 14.82111 14.82442 15.05204 15.05341 15.05756 15.06149 15.06326 15.06627 15.06827 15.07068 15.07176 15.07283 15.07447 15.07573 15.07966 15.08232 15.08619 50.01375 50.01495 50.02006 50.02948 50.03259 50.03971 50.05100 50.05568 50.06481 50.07688 50.08574 50.08798 50.09991 50.12047 50.14478 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 -0.812103 0.470500 0.478169 -1.058899 0.572359 -0.852005 0.420901 0.508400 0.427405 -0.771325 0.318052 -0.786542 0.290052 -0.769217 0.475088 0.303764 -0.914057 0.458377 0.445223 -0.908022 0.441365 0.448104 -0.793023 0.369563 0.404742 -0.773186 0.285442 0.473379 -0.794226 0.495265 0.299192 -0.896865 0.470783 0.438394 -0.811962 0.505387 0.299067 -1.035723 0.549043 0.510861 -0.805389 0.394975 0.304616 0.424654 0.499420 -0.00000 0.9090 3.6165 1.0487 3.8736 -118.1503 -101.8286 -100.6851 1.2127 1.4076 -13.5676 -11.2623 5.0594 6.2029 1.2127 1.4076 -13.5676 132.2522 10.1617 21.6184 77.2262 24.8221 -9.8992 -102.3745 40.2894 11.3270 48.0983 -5123.0138 -1926.5921 -1511.0547 -63.9293 -75.5038 10.5040 -222.1312 95.5568 35.1085 -856.2706 -971.8431 -474.2162 -53.8655 1.5636 43.4110 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CABRERA LAMSABHI 18-Jul-2024 0 Single Point 15-agua/ CONF446 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.267829 RMSD=3.331e-09 Dipole=-0.7063142,1.2626321,-0.4790259 Quadrupole=-7.33901,4.1409908,3.1980193,-3.2936531,-0.6985928,10.2209965 PG=C01 [X(H30O15)] 0 1.7084150402 -1.9458819757 -0.9598836256 0 -3.7948447168 0.3027787109 -0.4507266062 0 1.0994135336 3.3704536589 0.0066755945 0 -0.0940519188 -0.1740683095 2.3090225526 0 -0.433872647 0.4194658507 1.6007201535 0 3.9434026889 -1.0246185913 0.2743207139 0 4.3132051185 -0.3711528137 -0.3547597946 0 -0.0247641562 -1.0651962145 1.8926828039 0 3.48085141 -0.4731444818 0.9387968687 0 -3.7571486959 0.9756258398 0.2750019194 0 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-0.9104703362 0 -1.5831028146 -0.4913040556 -3.3365965308 0 -0.8408354133 -0.1371778349 -2.794881724 0 -1.8351741311 0.2321565293 -3.9233994309 0 0.428329788 0.4002775821 -1.6688601844 0 -0.1565910465 0.6771699359 -0.9269339538 0 0.8443394872 -0.4478943363 -1.399300756 0 2.3409858138 2.1078694101 -0.4693934836 0 1.7296727289 1.5380450646 -0.9837667338 0 1.9308496001 -2.5605507086 -1.6698502931 0 2.4069930417 1.6591680888 0.4018152916 0 2.5677192633 -1.6636284988 -0.5553817785