Gaussian 16 GINC-HORCAJUELO LAMSABHI Optimization 15-agua/ CONF157 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:-.3371,-4.3772,1.9335;-.954,3.3146,-.0506;1.3161,3.162,.4491;3.4943,.606,-.5339;4.4171,.7062,-.7869;1.8866,1.9443,-2.2517;1.5991,2.6716,-1.6724;2.9785,1.1015,-1.2149;1.175,1.2793,-2.1309;-1.9105,3.1233,.0273;-2.1261,2.5965,-.76;.8084,3.6551,-.2423;1.054,4.5794,-.1363;-2.5124,1.1009,-1.9084;-2.9132,1.0425,-2.7813;-3.0443,.5133,-1.3189;-1.7859,-2.621,.2664;-1.1582,-2.6559,-.488;-1.4255,-1.9177,.8203;-2.2741,1.0783,1.7298;-2.1486,1.891,1.1778;-2.5394,1.3872,2.6016;-3.766,-.4349,-.0821;-3.3757,.0691,.6583;-3.243,-1.2511,-.1008;2.7502,-2.1214,-.338;2.96,-1.1761,-.4575;1.9632,-2.2829,-.8827;-.0116,.1215,-1.5571;-.9204,.4556,-1.7355;.0957,.163,-.5785;1.37,-2.1045,2.0523;.7974,-2.8937,2.0338;1.9209,-2.1722,1.2432;.257,.1872,1.1752;.5414,-.6787,1.5548;-.6362,.3968,1.5161;.1883,-2.5205,-1.647;.0954,-1.5405,-1.7451;.0642,-2.8864,-2.5284;2.1445,2.1111,1.5116;2.7969,1.7149,.9092;-.9454,-3.8998,1.3401;1.4393,1.4279,1.5323;-.7891,-4.3822,2.783; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6372110/Gau-113973.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6372110/" chk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF157/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/ CONF157 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 1 1 1 2 2 3 3 4 4 4 6 6 6 7 9 10 10 11 12 14 14 14 16 17 17 17 18 20 20 20 20 23 23 26 26 26 29 29 29 31 32 32 32 35 35 35 38 38 41 41 33 43 45 10 12 12 41 5 8 27 7 8 9 12 29 11 21 14 13 15 16 30 23 18 19 43 38 21 22 24 37 24 25 27 28 34 30 31 39 35 33 34 36 36 37 44 39 40 42 44 1.8702 0.9747 0.9623 0.9786 1.8052 0.9894 1.7087 0.9621 0.9875 1.8621 0.9733 1.7256 0.9814 1.9072 1.7543 0.9715 1.7025 1.9248 0.9623 0.9623 0.9878 1.7265 1.7174 0.982 0.965 1.8694 1.7818 0.9904 0.9623 1.8385 1.7868 0.977 0.9696 0.9756 0.9707 1.7862 0.9846 0.9853 1.676 1.7613 0.9753 0.9811 1.7225 0.9873 0.9787 1.7506 0.9893 0.9624 0.9724 0.9821 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 33 43 5 5 8 7 7 8 6 2 2 11 10 2 2 2 3 3 7 11 11 11 15 15 16 18 18 19 21 21 21 22 22 24 16 16 24 20 27 27 28 9 9 9 30 30 31 33 33 34 31 31 31 36 36 37 20 18 18 39 3 3 42 1 1 1 1 4 4 4 6 6 6 7 10 10 10 11 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 20 20 20 20 20 20 23 23 23 24 26 26 26 29 29 29 29 29 29 32 32 32 35 35 35 35 35 35 37 38 38 38 41 41 41 43 43 45 45 8 27 27 8 9 9 12 11 21 21 14 3 7 13 7 13 13 15 16 30 16 30 30 19 43 43 22 24 37 24 37 37 24 25 25 23 28 34 34 30 31 39 31 39 39 34 36 36 36 37 44 37 44 44 35 39 40 40 42 44 44 17 91.2995 103.9889 104.2872 105.5048 112.6841 111.0139 101.2008 102.6425 93.092 162.5787 104.9763 109.3893 97.1312 161.6867 109.4331 112.7762 114.7543 93.1089 105.7081 118.1711 132.2144 102.3687 92.6136 106.3173 116.8899 102.3867 103.1866 97.4434 90.0525 106.0538 101.6267 97.483 122.6168 118.9157 105.6734 95.3427 102.9529 103.4977 164.6214 105.4732 103.6417 96.6355 109.942 102.9138 125.0694 105.4369 112.0298 98.4071 104.9662 112.4527 95.1118 113.3986 105.4351 105.9429 108.4711 110.4026 113.1737 163.7082 93.9475 117.9973 105.8826 100.9896 95.3242 102.2028 164.8665 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 10 12 4 6 14 17 10 4 14 29 1 26 32 29 35 10 12 4 6 14 17 10 4 14 29 1 26 32 29 35 2 3 8 9 16 18 21 27 30 31 33 34 36 39 44 2 3 8 9 16 18 21 27 30 31 33 34 36 39 44 12 41 6 29 23 38 20 26 29 35 32 32 35 38 41 12 41 6 29 23 38 20 26 29 35 32 32 35 38 41 1 6 3 2 21 2 4 14 2 2 14 2 4 17 2 1 6 3 2 21 2 4 14 2 2 14 2 4 17 2 -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 -2 180.0069 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.4076 174.1735 174.2546 170.8315 172.9085 176.1535 185.1255 175.8179 181.2021 177.6364 171.8851 167.3493 172.5104 176.1342 178.41 185.0321 185.9845 190.7821 184.3056 170.9918 187.9925 183.6577 177.0858 178.5051 180.6782 177.0562 180.9462 190.214 192.7245 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 43 43 45 45 33 45 5 5 27 27 5 5 8 8 7 7 7 8 8 8 11 11 11 21 21 21 2 2 2 11 11 11 2 2 7 7 13 13 8 9 6 6 6 2 21 10 10 10 11 11 15 15 30 30 11 11 11 15 15 15 16 16 16 19 19 43 43 18 19 21 22 37 21 22 24 16 25 27 27 28 28 9 9 9 30 30 30 39 39 39 9 9 30 30 31 31 33 33 33 34 34 34 31 36 44 31 31 36 36 37 37 1 1 1 1 1 1 4 4 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 6 6 7 7 7 10 10 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 20 20 20 20 20 20 23 23 26 26 26 26 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 35 35 35 32 32 32 32 43 43 6 6 6 6 26 26 26 26 29 29 29 29 29 29 12 12 12 12 12 12 20 20 20 20 20 20 41 41 41 41 41 41 7 7 12 12 12 11 11 14 14 14 23 23 23 23 23 23 29 29 29 29 29 29 29 29 29 38 38 38 38 43 43 24 24 24 37 37 37 24 24 32 32 32 32 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 35 35 35 35 35 35 37 37 37 41 41 41 41 41 41 34 36 34 36 17 17 7 9 7 9 28 34 28 34 30 31 39 30 31 39 3 7 13 3 7 13 22 24 37 22 24 37 42 44 42 44 42 44 12 12 2 3 13 14 14 15 16 30 24 25 24 25 24 25 9 31 39 9 31 39 9 31 39 39 40 39 40 1 1 23 23 23 35 35 35 20 20 33 36 33 36 36 37 44 36 37 44 36 37 44 18 40 18 40 18 40 31 37 44 31 37 44 20 20 20 3 42 3 42 3 42 -82.8937 18.4842 172.2116 -86.4105 -0.8028 103.988 -109.1855 147.8118 126.2875 23.2848 -126.7401 131.6187 -7.8231 -109.4644 59.176 -51.3119 -158.4084 160.1734 49.6856 -57.4109 -111.0631 -8.9673 129.9371 -7.9839 94.112 -126.9837 100.3135 -130.1847 -23.5978 -152.2545 -22.7527 83.8342 129.2364 26.2981 15.4935 -87.4449 -104.4816 152.5801 -65.536 30.2474 -54.8958 57.697 167.3704 100.4788 -11.8428 163.0177 37.0518 -66.2361 -18.8512 -123.1296 -161.0885 94.6332 74.9572 -29.3212 -60.6919 48.1986 153.2707 80.2222 -170.8873 -65.8153 -163.5595 -54.669 50.403 -50.3731 -160.6634 -141.0428 108.6668 73.4611 -29.8466 56.6431 174.4741 -44.65 -21.3799 -134.4088 82.9776 -31.5853 73.1273 154.7673 41.4609 47.8492 -65.4573 -117.6721 124.1909 3.7464 126.6878 8.5509 -111.8937 11.3846 -106.7524 132.8031 165.0348 -74.2478 -52.8888 67.8286 55.8306 176.548 -73.5882 46.6524 172.6398 33.7781 154.0187 -79.9939 -37.2986 -159.074 78.052 47.7257 -53.4522 168.8827 67.7048 -65.8713 -167.0492 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1465.9274095840 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= 8.06D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Berny optimization. local minimum Step number 64 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00018 0.00095 0.00160 0.00247 0.00279 0.00321 0.00380 0.00463 0.00490 0.00558 0.00595 0.00618 0.00725 0.00749 0.00843 0.00868 0.00964 0.01053 0.01118 0.01229 0.01342 0.01407 0.01541 0.01597 0.01783 0.01916 0.01968 0.02212 0.02223 0.02632 0.02730 0.02957 0.03112 0.03358 0.03536 0.03656 0.03820 0.03959 0.04060 0.04074 0.04182 0.04359 0.04530 0.04632 0.04752 0.04774 0.04871 0.04964 0.05044 0.05138 0.05277 0.05413 0.05454 0.05603 0.05647 0.05783 0.05853 0.05941 0.05965 0.06172 0.06205 0.06396 0.06431 0.06500 0.06605 0.06727 0.06737 0.06808 0.06907 0.07045 0.07139 0.07198 0.07408 0.07508 0.07561 0.07772 0.07904 0.08106 0.08393 0.08712 0.09210 0.09353 0.09518 0.09994 0.10349 0.10549 0.10835 0.11373 0.12253 0.12425 0.13194 0.14030 0.14687 0.15333 0.16995 0.20059 0.20460 0.22871 0.36788 0.43243 0.44487 0.45183 0.46101 0.47268 0.47683 0.48243 0.48308 0.48721 0.48940 0.49549 0.49712 0.50425 0.50624 0.51028 0.51360 0.51657 0.52059 0.52924 0.52940 0.54482 0.54678 0.54993 0.55004 0.55010 0.55036 0.55409 0.55840 0.57052 0.79738 -8.43503847e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 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 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 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2.28118 2.05443 1.52793 1.91771 1.63693 1.80229 2.75614 1.56616 2.26653 1.85635 1.79702 1.74796 1.80584 2.95755 3.12575 3.00723 2.97707 3.08051 2.95455 2.79445 3.07135 3.18199 3.04283 3.18945 2.97070 3.03520 2.91487 2.94237 3.17078 3.16238 3.25120 3.29444 3.28546 3.26705 2.87533 3.32119 3.20692 3.02719 3.02368 3.14548 3.11444 2.92531 3.36207 3.22082 -1.17473 0.45066 -3.02445 -1.39905 0.17372 2.14627 -1.77727 2.71089 2.12483 0.32981 -2.19726 2.08279 0.03188 -1.97125 1.05664 -0.91753 -2.80239 2.85094 0.87676 -1.00809 -1.77036 -0.07319 2.49082 0.09023 1.78740 -1.93178 1.73656 -2.18140 -0.56252 -2.63505 -0.26982 1.34906 2.23929 0.39908 0.29667 -1.54354 -1.87114 2.57184 -1.21937 0.46373 -0.91451 0.93517 2.85880 2.03138 -0.00833 2.48110 0.31708 -1.47058 -0.15765 -1.98975 -2.56390 1.88719 1.40855 -0.42355 -1.02018 0.95990 2.77479 1.36097 -2.94213 -1.12725 -2.81524 -0.83516 0.97972 -0.83071 -2.72266 -2.51778 1.87345 1.31913 -0.52290 0.79789 2.92945 -0.95342 -0.70127 -2.75491 1.08944 -0.55729 1.26413 2.70211 0.95130 0.74083 -1.00999 -1.61532 1.87484 0.04362 2.58265 -0.21038 -2.04161 0.54937 -2.24366 2.20830 2.83973 -1.14238 -0.98630 1.31477 0.89167 -3.09045 -1.61885 1.22878 3.10899 0.20217 3.04981 -1.35317 -0.03328 -2.94265 1.61166 0.88349 -0.95713 -3.12027 1.32229 -1.17161 -3.01224 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000006 0.001487 0.000239 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.060169e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 2 2 3 3 4 4 4 6 6 6 7 9 10 10 11 12 14 14 14 16 17 17 17 18 20 20 20 20 23 23 26 26 26 29 29 29 31 32 32 32 35 35 35 38 38 41 41 33 43 45 10 12 12 41 5 8 27 7 8 9 12 29 11 21 14 13 15 16 30 23 18 19 43 38 21 22 24 37 24 25 27 28 34 30 31 39 35 33 34 36 36 37 44 39 40 42 44 1.8586 0.9828 0.965 0.9802 1.8234 0.9896 1.7387 0.9651 0.9874 1.8422 0.9763 1.7737 0.9842 1.902 1.7637 0.9773 1.7492 1.851 0.9652 0.9649 0.988 1.7815 1.7622 0.9768 0.9792 1.8052 1.9027 0.9891 0.9648 1.8639 1.8079 0.9783 0.977 0.9787 0.9771 1.8019 0.9822 0.9789 1.7573 1.8475 0.979 0.9839 1.7731 0.9864 0.9804 1.8275 0.9859 0.9649 0.978 0.9802 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 33 33 43 5 5 8 7 7 8 6 2 2 11 10 2 2 2 3 3 7 11 11 11 15 15 16 18 18 19 21 21 21 22 22 24 16 16 24 20 27 27 28 9 9 9 30 30 31 33 33 34 31 31 31 36 36 37 20 18 18 39 3 3 42 1 1 1 1 4 4 4 6 6 6 7 10 10 10 11 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 20 20 20 20 20 20 23 23 23 24 26 26 26 29 29 29 29 29 29 32 32 32 35 35 35 35 35 35 37 38 38 38 41 41 41 43 43 45 45 8 27 27 8 9 9 12 11 21 21 14 3 7 13 7 13 13 15 16 30 16 30 30 19 43 43 22 24 37 24 37 37 24 25 25 23 28 34 34 30 31 39 31 39 39 34 36 36 36 37 44 37 44 44 35 39 40 40 42 44 44 17 92.5487 111.4712 105.0926 106.2292 117.896 115.0671 102.7386 102.6123 93.3584 160.0607 105.8383 112.9212 98.5415 166.7916 104.3 111.4308 115.8072 91.4572 106.0942 122.6454 127.7919 103.2123 88.8867 106.8626 123.808 102.365 102.9096 104.9661 97.3975 106.5052 102.0616 99.6688 127.6481 124.2001 92.033 97.0584 102.0434 104.0708 166.7775 105.447 108.9805 106.9567 111.5 107.4014 118.5785 104.6806 114.3935 98.0982 104.8656 100.4798 92.0418 130.695 117.7166 87.5461 109.874 93.7949 103.2673 157.9088 89.7264 129.8361 106.3597 102.9571 100.1574 103.4685 169.464 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 10 12 4 6 14 17 10 4 14 29 1 26 32 29 35 10 12 4 6 14 17 10 4 14 29 1 26 32 29 2 3 8 9 16 18 21 27 30 31 33 34 36 39 44 2 3 8 9 16 18 21 27 30 31 33 34 36 39 12 41 6 29 23 38 20 26 29 35 32 32 35 38 41 12 41 6 29 23 38 20 26 29 35 32 32 35 38 1 6 3 2 21 2 4 14 2 2 14 2 4 17 2 1 6 3 2 21 2 4 14 2 2 14 2 4 17 -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 -2 179.0889 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 172.3005 170.5804 176.502 169.292 160.117 175.9855 182.3133 174.3411 182.7389 170.1974 173.8958 166.9945 168.5895 181.6702 181.201 186.2899 188.7723 188.2525 187.2002 164.7359 190.2915 183.7414 173.451 173.2397 180.22 178.444 167.614 192.6246 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 43 43 45 45 33 45 5 5 27 27 5 5 8 8 7 7 7 8 8 8 11 11 11 21 21 21 2 2 2 11 11 11 2 2 7 7 13 13 8 9 6 6 6 2 21 10 10 10 11 11 15 15 30 30 11 11 11 15 15 15 16 16 16 19 19 43 43 18 19 21 22 37 21 22 24 16 25 27 27 28 28 9 9 9 30 30 30 39 39 39 9 9 30 30 31 31 33 33 33 34 34 34 31 36 44 31 31 36 36 37 1 1 1 1 1 1 4 4 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 6 6 7 7 7 10 10 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 20 20 20 20 20 20 23 23 26 26 26 26 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 35 35 32 32 32 32 43 43 6 6 6 6 26 26 26 26 29 29 29 29 29 29 12 12 12 12 12 12 20 20 20 20 20 20 41 41 41 41 41 41 7 7 12 12 12 11 11 14 14 14 23 23 23 23 23 23 29 29 29 29 29 29 29 29 29 38 38 38 38 43 43 24 24 24 37 37 37 24 24 32 32 32 32 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 35 35 35 35 35 35 37 37 37 41 41 41 41 41 34 36 34 36 17 17 7 9 7 9 28 34 28 34 30 31 39 30 31 39 3 7 13 3 7 13 22 24 37 22 24 37 42 44 42 44 42 44 12 12 2 3 13 14 14 15 16 30 24 25 24 25 24 25 9 31 39 9 31 39 9 31 39 39 40 39 40 1 1 23 23 23 35 35 35 20 20 33 36 33 36 36 37 44 36 37 44 36 37 44 18 40 18 40 18 40 31 37 44 31 37 44 20 20 20 3 42 3 42 3 -67.3156 25.8229 -173.2997 -80.1612 9.9804 123.0276 -101.8186 155.3328 121.7362 18.8877 -125.8977 119.3205 1.8411 -112.9408 60.55 -52.5604 -160.5645 163.3525 50.2422 -57.7619 -101.4312 -4.1879 142.7032 5.1791 102.4223 -110.6865 99.4947 -124.9989 -32.2339 -150.9763 -15.47 77.295 128.2954 22.8576 17.0198 -88.4179 -107.1883 147.3739 -69.833 26.605 -52.4399 53.5469 163.7673 116.4133 -0.4577 142.1607 18.1663 -84.2751 -9.0384 -114.0078 -146.9227 108.108 80.6945 -24.2749 -58.4466 55.0043 158.9917 77.9808 -168.5683 -64.581 -161.2896 -47.8386 56.1487 -47.5734 -155.9579 -144.2437 107.3719 75.5528 -29.9869 45.7364 167.8607 -54.6005 -40.1731 -157.8338 62.4276 -31.9529 72.3934 154.8256 54.512 42.4487 -57.8649 -92.5783 107.409 2.4811 147.9578 -12.0549 -116.9828 31.4716 -128.5411 126.531 162.7181 -65.4761 -56.5101 75.2957 51.091 -177.1031 -92.7592 70.3953 178.1262 11.5806 174.7351 -77.534 -1.917 -168.5984 92.3375 50.6255 -54.8329 -178.7802 75.7615 -67.1311 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0506014723 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3371,-4.3772,1.9335;-.954,3.3146,-.0506;1.3161,3.162,.4491;3.4943,.606,-.5339;4.4171,.7062,-.7869;1.8866,1.9443,-2.2517;1.5991,2.6716,-1.6724;2.9786,1.1015,-1.2149;1.175,1.2793,-2.1309;-1.9105,3.1233,.0273;-2.1262,2.5965,-.76;.8084,3.6551,-.2423;1.054,4.5794,-.1363;-2.5124,1.1009,-1.9084;-2.9132,1.0425,-2.7813;-3.0443,.5133,-1.3189;-1.7859,-2.621,.2664;-1.1582,-2.6558,-.488;-1.4255,-1.9177,.8203;-2.2741,1.0784,1.7298;-2.1486,1.891,1.1778;-2.5394,1.3872,2.6016;-3.766,-.4348,-.0821;-3.3757,.0691,.6583;-3.243,-1.2511,-.1008;2.7502,-2.1214,-.338;2.96,-1.1761,-.4575;1.9632,-2.2829,-.8827;-.0116,.1215,-1.5571;-.9204,.4557,-1.7355;.0957,.163,-.5785;1.37,-2.1045,2.0523;.7974,-2.8937,2.0338;1.9209,-2.1722,1.2432;.257,.1872,1.1752;.5414,-.6787,1.5548;-.6362,.3968,1.5161;.1883,-2.5205,-1.647;.0954,-1.5405,-1.7451;.0642,-2.8864,-2.5284;2.1445,2.1111,1.5116;2.7969,1.7149,.9092;-.9454,-3.8998,1.3401;1.4393,1.4279,1.5323;-.7891,-4.3822,2.783; 0.000000 7.967469 0.000000 7.859807 2.329360 0.000000 6.752765 5.230342 3.499123 0.000000 7.472867 6.016166 4.144308 0.962129 0.000000 7.900757 3.845957 3.017042 2.706745 3.175226 0.000000 8.150875 3.092220 2.195703 3.025608 3.547955 0.973268 0.000000 7.135959 4.660260 3.127056 0.987540 1.552065 1.725584 2.139475 0.000000 7.127555 3.605863 3.196954 2.895305 3.556137 0.981394 1.525939 2.030631 0.000000 7.897238 0.978607 3.254258 5.988585 6.822330 4.582804 3.925626 5.434497 4.192652 0.000000 7.686888 1.546918 3.691954 5.966755 6.810893 4.330434 3.836100 5.338533 3.809426 0.971543 0.000000 8.400263 1.805158 0.989390 4.073794 4.692078 2.850788 1.907232 3.489479 3.057000 2.783525 3.162301 0.000000 9.297368 2.374724 1.555765 4.679829 5.170658 3.480237 2.509271 4.118652 3.857925 3.306935 3.799299 0.962284 0.000000 7.035724 3.283375 4.945998 6.181745 7.030745 4.492240 4.407640 5.534551 3.698390 2.863443 1.924787 4.508579 5.287720 0.000000 7.631422 4.056776 5.728345 6.804178 7.604209 4.912398 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0.3083031 0.2722227 0.2056732 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= 8.13D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 520 519 520 520 520 MxSgAt= 45 MxSgA2= 45. 1 -1.09540135e+00 1.90705724e+00 8.04348458e-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 0.002969474 -0.000823780 -0.000057228 0.002756353 0.001116523 -0.000224938 0.000584925 -0.000202306 0.000738124 -0.001476911 -0.001279449 0.002708362 0.003104912 0.000017317 -0.000541103 0.002200476 0.000567715 -0.002656491 -0.001213950 0.002827464 0.001912086 -0.000339373 0.000624079 -0.000860977 -0.002239297 -0.001961862 0.000428837 -0.001438859 0.001340392 0.001037036 -0.000917506 -0.002457310 -0.003021071 -0.001115604 -0.001357876 -0.002110923 0.000392002 0.003047605 0.000168259 0.000948738 0.002317977 0.000841106 -0.001118224 0.000365108 -0.002571080 -0.001098180 -0.000546063 0.000321638 -0.002374327 -0.000394321 0.000415008 0.001331037 -0.000414370 -0.001287273 0.000984322 0.002452321 0.001860855 -0.000834174 -0.001920527 -0.000705645 0.000136750 0.000818798 -0.000209950 -0.000866571 0.000567696 0.002687224 -0.002465298 0.000218307 -0.000652651 0.001482753 0.001679510 0.002330514 0.001724659 -0.004058725 -0.000170378 0.001871095 -0.002020363 0.001713824 0.001420983 0.003637284 -0.000444561 -0.003651436 -0.001006695 -0.002450007 0.000883778 0.000149217 -0.001054992 -0.000062547 0.000553558 0.000012621 -0.000093874 0.000220219 0.001532387 0.000598864 0.000789648 0.002503439 -0.001172616 -0.002614716 0.000309618 0.001363530 -0.000124847 -0.001623320 0.000226518 0.000092085 -0.000664451 -0.000195552 0.000271116 0.000123076 -0.001427645 -0.000008498 0.000495992 0.001606374 -0.002050375 0.001704027 -0.000294283 0.001961145 -0.000327410 -0.000067934 -0.001480164 -0.002378407 0.001042510 0.001878895 0.002111703 0.002496229 -0.001793808 -0.001932797 -0.002432979 0.001931144 -0.003039171 -0.002111451 -0.001957839 -0.000245801 -0.001117690 -0.000971228 0.003274891 0.004058725 0.001630535 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1147.22830061705 -1147.22830117968 -0.000000562629 -1147.22830117956 0.000000000112 -1147.22830118676 -0.000000007199 -1147.22830118683 -0.000000000069 -1147.22830119 5 1.143312009689e+03 -5.653801899769e+03 1.891770944161e+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) PT95942.600S Thu Jul 18 14:34:31 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 -0.712478 0.387606 0.424406 -0.781375 0.340465 -0.749037 0.361824 0.429673 0.371518 -0.713171 0.346671 -0.775131 0.341709 -0.794214 0.353296 0.403276 -0.619964 0.370478 0.277776 -0.752288 0.403968 0.346848 -0.703650 0.359487 0.356980 -0.728419 0.385613 0.357312 -0.868034 0.490355 0.426192 -0.822536 0.413259 0.386825 -0.837738 0.431053 0.414821 -0.776535 0.421142 0.346363 -0.696890 0.337769 0.372471 0.358336 0.313970 -0.00000 -19.13003 -19.12867 -19.12842 -19.12759 -19.12665 -19.12508 -19.12473 -19.12284 -19.12211 -19.11777 -19.11467 -19.11441 -19.11275 -19.11270 -19.11084 -1.03236 -1.02333 -1.02259 -1.02125 -1.01540 -1.01529 -1.01297 -1.00871 -1.00779 -1.00172 -1.00058 -0.99473 -0.99359 -0.99155 -0.98847 -0.55106 -0.54674 -0.54312 -0.54004 -0.53659 -0.53413 -0.53292 -0.53143 -0.52910 -0.52444 -0.52340 -0.52244 -0.51939 -0.51800 -0.51534 -0.44257 -0.43837 -0.43197 -0.42265 -0.42133 -0.41224 -0.40268 -0.40044 -0.39521 -0.39247 -0.39089 -0.38463 -0.38295 -0.37610 -0.36376 -0.33133 -0.33050 -0.32835 -0.32825 -0.32651 -0.32542 -0.32491 -0.32209 -0.32103 -0.31832 -0.31803 -0.31682 -0.31593 -0.31541 -0.31045 -0.00124 0.02917 0.03132 0.04039 0.05655 0.06146 0.07101 0.07734 0.08059 0.09409 0.10413 0.10647 0.11015 0.11231 0.11483 0.11803 0.12319 0.13449 0.13976 0.14182 0.14677 0.14834 0.15604 0.15722 0.16403 0.16930 0.17122 0.17232 0.17896 0.18495 0.19029 0.19219 0.19859 0.20013 0.20507 0.20798 0.21395 0.21574 0.21658 0.22461 0.22759 0.22963 0.23403 0.23761 0.24145 0.24400 0.24762 0.25299 0.25494 0.25683 0.26153 0.26508 0.26522 0.26753 0.26832 0.27184 0.27586 0.27933 0.28225 0.28457 0.28568 0.28858 0.29047 0.29202 0.29745 0.30228 0.30544 0.31273 0.31878 0.32637 0.33736 0.35276 0.36033 0.37515 0.38506 0.39644 0.40388 0.41262 0.43556 0.44051 0.45395 0.45856 0.46521 0.47533 0.49248 0.50675 0.51283 0.52060 0.52454 0.52672 0.53084 0.53753 0.54304 0.55151 0.55925 0.56269 0.56707 0.57184 0.57560 0.57778 0.59162 0.59368 0.60763 0.61388 0.62216 0.62994 0.63179 0.64349 0.65574 0.65799 0.66403 0.67207 0.67734 0.68617 0.69656 0.70183 0.71181 0.73144 0.75840 0.77524 0.92889 0.94256 0.95116 0.96008 0.96710 0.98051 0.98461 0.99887 1.00247 1.00588 1.00874 1.01609 1.02541 1.03076 1.03421 1.04051 1.04441 1.04945 1.05381 1.05785 1.06300 1.06941 1.07085 1.07572 1.07862 1.07951 1.08948 1.09695 1.09978 1.10200 1.10606 1.11463 1.12035 1.12966 1.13440 1.13975 1.14223 1.14575 1.16160 1.17366 1.17488 1.19491 1.19582 1.22988 1.24022 1.24885 1.25069 1.27070 1.27376 1.28596 1.29010 1.29466 1.30005 1.30848 1.31810 1.32362 1.32865 1.33892 1.34158 1.35080 1.35597 1.35830 1.36622 1.37386 1.38101 1.38861 1.39477 1.40524 1.41076 1.41631 1.41850 1.43541 1.44236 1.45597 1.46558 1.47132 1.47446 1.48305 1.49491 1.50088 1.50274 1.51004 1.51664 1.53065 1.53679 1.55977 1.57079 1.57385 1.58286 1.58552 1.59607 1.60437 1.61078 1.61317 1.62310 1.64031 1.65547 1.66123 1.66707 1.68263 1.68779 1.70301 1.71017 1.73005 1.73866 1.74660 1.76036 1.76623 1.77674 1.77868 1.78579 1.78791 1.81046 1.81944 1.82377 1.84324 1.85144 1.85569 1.87058 1.93573 2.03389 2.03889 2.04468 2.04971 2.05005 2.06802 2.16489 2.19627 2.20977 2.22921 2.24841 2.26884 2.28407 2.29401 2.30049 2.31118 2.31246 2.31731 2.35951 2.36346 2.37512 2.39697 2.40727 2.42728 2.44375 2.45271 2.47074 2.47485 2.48794 2.53399 2.54046 2.54672 2.56114 2.56498 2.57483 2.58096 2.66001 2.68112 2.68679 2.70029 2.70672 2.71825 2.72793 2.72965 2.74352 2.75350 2.76014 2.76379 2.78216 2.78977 2.79693 2.80662 2.81024 2.81547 2.84012 2.84554 2.87873 2.91115 2.92009 2.96545 3.06527 3.07257 3.07331 3.08417 3.08563 3.09520 3.09704 3.10587 3.11000 3.11183 3.11805 3.11976 3.12528 3.12763 3.12968 3.13761 3.14224 3.14581 3.15402 3.15567 3.16022 3.16696 3.16970 3.17185 3.18077 3.18498 3.18963 3.20134 3.20641 3.21861 3.29220 3.29697 3.30582 3.31608 3.31887 3.31949 3.33156 3.33645 3.34592 3.34921 3.35470 3.37306 3.38330 3.39319 3.39605 3.68508 3.69699 3.70680 3.71234 3.71338 3.72300 3.72568 3.73962 3.74580 3.75141 3.75573 3.75947 3.77256 3.79015 3.85451 3.91001 3.92480 3.92724 3.93092 3.93502 3.93802 3.94211 3.94885 3.95354 3.95813 3.97143 3.97769 3.97894 4.00770 4.02780 5.01138 5.01811 5.02550 5.02958 5.03572 5.03995 5.05225 5.05478 5.05883 5.06583 5.06908 5.09390 5.16306 5.20010 5.22803 5.35800 5.38569 5.39361 5.40995 5.42531 5.43736 5.44709 5.45793 5.47014 5.47768 5.49481 5.50707 5.52138 5.54064 5.57856 5.65016 5.65721 5.66604 5.67504 5.68038 5.68638 5.70322 5.70828 5.71939 5.73749 5.74070 5.75050 5.75520 5.79265 5.80505 49.87548 49.88858 49.90609 49.91158 49.91824 49.91965 49.92421 49.93341 49.94074 49.94702 49.95532 49.96000 49.96786 49.98471 50.00242 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 -0.724746 0.396889 0.420952 -0.766732 0.346651 -0.743657 0.354734 0.409840 0.376815 -0.754461 0.370234 -0.766557 0.342458 -0.777866 0.357531 0.390492 -0.734505 0.359578 0.388534 -0.760320 0.395477 0.359459 -0.722667 0.364462 0.365723 -0.719443 0.368779 0.363513 -0.796399 0.457295 0.383551 -0.822003 0.406596 0.395233 -0.855518 0.442247 0.431962 -0.767602 0.397771 0.354562 -0.763862 0.374492 0.394621 0.391918 0.313966 -0.00000 -1.75409536e+00 1.34558587e+00 9.10432489e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.4585 3.4201 2.3141 6.0770 -120.7253 -110.8472 -89.6626 15.6920 7.8791 -8.1005 -13.6469 -3.7688 17.4158 15.6920 7.8791 -8.1005 -98.2206 -81.4257 64.6177 -56.8095 28.5085 -36.9037 13.0153 78.6866 -4.0199 -56.9573 -3324.8993 -2604.2340 -1040.2211 327.6481 95.4676 131.7762 -34.9048 106.0683 -118.5667 -1088.5329 -671.7242 -566.7561 18.1149 -37.3338 -62.7492 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1147.2283012 8.532E-9 1.252E-5 -2.9003044,-6.6775823,9.5778867,10.3468255,-7.151839,10.7399783 C01 [X(H30O15)] -1.361478 1.5298571 -1.2337966 -0.000010562 0.000004443 -0.000002931 0.000009522 0.000007863 -0.000014897 -0.000004251 0.000001396 -0.000002630 0.000001806 0.000005884 0.000001432 -0.000003468 -0.000002129 0.000005410 -0.000038110 -0.000017481 0.000001017 0.000034887 0.000013883 -0.000003318 -0.000004552 0.000001114 0.000002026 0.000035557 -0.000010388 -0.000007406 -0.000012293 -0.000007417 -0.000011493 0.000007160 -0.000008084 0.000009173 -0.000015370 -0.000008759 -0.000017614 -0.000007373 -0.000000655 -0.000004102 -0.000009905 -0.000010902 -0.000020756 -0.000004094 -0.000005196 -0.000001639 0.000014051 0.000000260 -0.000020565 -0.000001843 0.000009193 0.000009215 0.000004149 0.000005036 0.000015982 -0.000002269 -0.000003118 -0.000004475 -0.000009115 -0.000011320 -0.000009735 -0.000005027 0.000024591 -0.000026436 -0.000002908 0.000001834 -0.000007954 0.000022519 -0.000012391 -0.000005232 0.000002782 -0.000006846 0.000002406 -0.000015795 0.000007144 0.000003106 0.000017703 0.000001876 -0.000011886 -0.000004268 -0.000005459 0.000019035 0.000003639 -0.000003621 0.000015331 -0.000029554 -0.000006372 0.000017303 0.000016256 -0.000024925 0.000006925 0.000007926 0.000000675 -0.000018679 -0.000001205 -0.000002468 0.000020449 0.000008626 0.000010273 0.000017230 -0.000020500 0.000019130 0.000014974 -0.000011067 -0.000001036 0.000036543 0.000005825 -0.000000361 -0.000018898 0.000001918 0.000017076 -0.000021109 -0.000002006 -0.000010371 -0.000004055 0.000009912 0.000010643 0.000002568 0.000013243 -0.000006876 0.000015031 0.000005664 0.000003281 -0.000013541 -0.000008117 0.000006544 0.000010319 0.000004013 -0.000006408 0.000009804 -0.000007486 0.000005356 0.000001646 0.000003984 0.000015088 0.000012427 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:-.4758,-4.1188,2.0906;-.9299,3.2781,-.0952;1.284,3.0542,.3989;3.5361,.5692,-.6383;4.4764,.7037,-.8095;1.8862,1.997,-2.3051;1.6302,2.7315,-1.715;3.0535,1.0937,-1.3215;1.1668,1.3417,-2.1571;-1.8805,3.0646,.0122;-2.1115,2.4888,-.743;.8465,3.6588,-.251;1.1078,4.5539,-.0017;-2.6229,1.1109,-1.8681;-3.1449,1.1711,-2.6773;-3.1005,.4918,-1.2643;-1.5014,-2.4138,.153;-1.0075,-2.6506,-.6557;-1.0165,-1.63,.4838;-2.3549,1.1577,1.903;-2.1814,1.9278,1.3071;-2.6355,1.5244,2.7501;-3.6486,-.5416,.0536;-3.3092,.0092,.7874;-3.0183,-1.2864,.0044;2.6486,-2.0748,-.2274;2.9392,-1.1593,-.4156;1.9201,-2.2506,-.8544;-.0424,.17,-1.6324;-.9541,.4899,-1.809;.0141,.1077,-.6571;1.4881,-2.0945,2.3008;.8694,-2.8532,2.2984;1.9428,-2.1368,1.4293;-.0628,-.1552,1.1699;.4116,-.7987,1.7477;-.823,.2303,1.6545;.4002,-2.4935,-1.9261;.2156,-1.5281,-2.0041;.46,-2.8325,-2.8274;1.9657,1.7737,1.3573;2.6342,1.3841,.7591;-.9338,-3.5837,1.4052;1.2299,1.1267,1.3297;-1.0751,-4.1246,2.8469; Gaussian 16 GINC-HORCAJUELO LAMSABHI Optimization 15-agua/ CONF157 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:-.4758,-4.1188,2.0906;-.9299,3.2781,-.0952;1.284,3.0542,.3989;3.5361,.5692,-.6383;4.4764,.7037,-.8095;1.8862,1.997,-2.3051;1.6302,2.7315,-1.715;3.0535,1.0937,-1.3215;1.1668,1.3417,-2.1571;-1.8805,3.0646,.0122;-2.1115,2.4888,-.743;.8465,3.6588,-.251;1.1078,4.5539,-.0017;-2.6229,1.1109,-1.8681;-3.1449,1.1711,-2.6773;-3.1005,.4918,-1.2643;-1.5014,-2.4138,.153;-1.0075,-2.6506,-.6557;-1.0165,-1.63,.4838;-2.3549,1.1577,1.903;-2.1814,1.9278,1.3071;-2.6355,1.5244,2.7501;-3.6486,-.5416,.0536;-3.3091,.0092,.7874;-3.0183,-1.2864,.0044;2.6486,-2.0748,-.2274;2.9392,-1.1593,-.4156;1.9201,-2.2506,-.8544;-.0424,.17,-1.6324;-.9541,.4899,-1.809;.0141,.1077,-.6572;1.4881,-2.0945,2.3008;.8694,-2.8532,2.2984;1.9428,-2.1368,1.4293;-.0628,-.1552,1.1699;.4116,-.7987,1.7477;-.823,.2303,1.6545;.4002,-2.4935,-1.9261;.2156,-1.5281,-2.0041;.46,-2.8325,-2.8274;1.9657,1.7737,1.3573;2.6342,1.3841,.7591;-.9337,-3.5837,1.4052;1.2299,1.1267,1.3297;-1.0751,-4.1246,2.8469; Optimization 15-agua/ CONF157 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/CONF157/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 1 1 1 2 2 3 3 4 4 4 6 6 6 7 9 10 10 11 12 14 14 14 16 17 17 17 18 20 20 20 20 23 23 26 26 26 29 29 29 31 32 32 32 35 35 35 38 38 41 41 33 43 45 10 12 12 41 5 8 27 7 8 9 12 29 11 21 14 13 15 16 30 23 18 19 43 38 21 22 24 37 24 25 27 28 34 30 31 39 35 33 34 36 36 37 44 39 40 42 44 1.8586 0.9828 0.965 0.9802 1.8234 0.9896 1.7387 0.9651 0.9874 1.8422 0.9763 1.7737 0.9842 1.902 1.7637 0.9773 1.7492 1.851 0.9652 0.9649 0.988 1.7815 1.7622 0.9768 0.9792 1.8052 1.9027 0.9891 0.9648 1.8639 1.8079 0.9783 0.977 0.9787 0.9771 1.8019 0.9822 0.9789 1.7573 1.8475 0.979 0.9839 1.7731 0.9864 0.9804 1.8275 0.9859 0.9649 0.978 0.9802 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 33 33 43 5 5 8 7 7 8 6 2 2 11 10 2 2 2 3 3 7 11 11 11 15 15 16 18 18 19 21 21 21 22 22 24 16 16 24 20 27 27 28 9 9 9 30 30 31 33 33 34 31 31 31 36 36 37 20 18 18 39 3 3 42 1 1 1 1 4 4 4 6 6 6 7 10 10 10 11 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 20 20 20 20 20 20 23 23 23 24 26 26 26 29 29 29 29 29 29 32 32 32 35 35 35 35 35 35 37 38 38 38 41 41 41 43 43 45 45 8 27 27 8 9 9 12 11 21 21 14 3 7 13 7 13 13 15 16 30 16 30 30 19 43 43 22 24 37 24 37 37 24 25 25 23 28 34 34 30 31 39 31 39 39 34 36 36 36 37 44 37 44 44 35 39 40 40 42 44 44 17 92.5487 111.4712 105.0926 106.2292 117.896 115.0671 102.7386 102.6123 93.3584 160.0607 105.8383 112.9212 98.5415 166.7916 104.3 111.4308 115.8072 91.4572 106.0942 122.6454 127.7919 103.2123 88.8867 106.8626 123.808 102.365 102.9096 104.9661 97.3975 106.5052 102.0616 99.6688 127.6481 124.2001 92.033 97.0584 102.0434 104.0708 166.7775 105.447 108.9805 106.9567 111.5 107.4014 118.5785 104.6806 114.3935 98.0982 104.8656 100.4798 92.0418 130.695 117.7166 87.5461 109.874 93.7949 103.2673 157.9088 89.7264 129.8361 106.3597 102.9571 100.1574 103.4685 169.464 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 10 12 4 6 14 17 10 4 14 29 1 26 32 29 35 10 12 4 6 14 17 10 4 14 29 1 26 32 29 35 2 3 8 9 16 18 21 27 30 31 33 34 36 39 44 2 3 8 9 16 18 21 27 30 31 33 34 36 39 44 12 41 6 29 23 38 20 26 29 35 32 32 35 38 41 12 41 6 29 23 38 20 26 29 35 32 32 35 38 41 1 6 3 2 21 2 4 14 2 2 14 2 4 17 2 1 6 3 2 21 2 4 14 2 2 14 2 4 17 2 -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 -2 179.0889 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 172.3005 170.5804 176.502 169.292 160.117 175.9855 182.3133 174.3411 182.7389 170.1974 173.8958 166.9945 168.5895 181.6702 181.201 186.2899 188.7723 188.2525 187.2002 164.7359 190.2915 183.7414 173.451 173.2397 180.22 178.444 167.614 192.6246 184.5342 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 43 43 45 45 33 45 5 5 27 27 5 5 8 8 7 7 7 8 8 8 11 11 11 21 21 21 2 2 2 11 11 11 2 2 7 7 13 13 8 9 6 6 6 2 21 10 10 10 11 11 15 15 30 30 11 11 11 15 15 15 16 16 16 19 19 43 43 18 19 21 22 37 21 22 24 16 25 27 27 28 28 9 9 9 30 30 30 39 39 39 9 9 30 30 31 31 33 33 33 34 34 34 31 36 44 31 31 36 36 37 37 1 1 1 1 1 1 4 4 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 6 6 7 7 7 10 10 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 20 20 20 20 20 20 23 23 26 26 26 26 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 35 35 35 32 32 32 32 43 43 6 6 6 6 26 26 26 26 29 29 29 29 29 29 12 12 12 12 12 12 20 20 20 20 20 20 41 41 41 41 41 41 7 7 12 12 12 11 11 14 14 14 23 23 23 23 23 23 29 29 29 29 29 29 29 29 29 38 38 38 38 43 43 24 24 24 37 37 37 24 24 32 32 32 32 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 35 35 35 35 35 35 37 37 37 41 41 41 41 41 41 34 36 34 36 17 17 7 9 7 9 28 34 28 34 30 31 39 30 31 39 3 7 13 3 7 13 22 24 37 22 24 37 42 44 42 44 42 44 12 12 2 3 13 14 14 15 16 30 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51.091 -177.1031 -92.7592 70.3953 178.1262 11.5806 174.7351 -77.534 -1.917 -168.5984 92.3375 50.6255 -54.8329 -178.7802 75.7615 -67.1311 -172.5894 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00015 0.00016 0.00021 0.00038 0.00049 0.00073 0.00092 0.00102 0.00120 0.00136 0.00173 0.00180 0.00215 0.00239 0.00251 0.00266 0.00292 0.00332 0.00348 0.00384 0.00397 0.00422 0.00442 0.00514 0.00549 0.00577 0.00596 0.00608 0.00617 0.00641 0.00707 0.00735 0.00750 0.00792 0.00821 0.00861 0.00862 0.00897 0.00953 0.00969 0.00995 0.01038 0.01057 0.01082 0.01095 0.01129 0.01151 0.01173 0.01180 0.01211 0.01246 0.01257 0.01327 0.01354 0.01400 0.01429 0.01450 0.01451 0.01464 0.01515 0.01561 0.01571 0.01623 0.01661 0.01681 0.01718 0.01767 0.01803 0.01881 0.01964 0.02014 0.02066 0.02180 0.02341 0.02789 0.03134 0.03550 0.03643 0.03814 0.03961 0.04206 0.04276 0.04503 0.04636 0.04853 0.04890 0.05143 0.05576 0.05764 0.05941 0.06207 0.07166 0.08321 0.08603 0.08932 0.11263 0.15573 0.18211 0.22414 0.37285 0.37463 0.39777 0.41301 0.41845 0.42552 0.43249 0.43707 0.43770 0.44519 0.44658 0.45053 0.45146 0.45391 0.45722 0.45936 0.46116 0.46656 0.46947 0.47241 0.47510 0.47734 0.48195 0.49945 0.52623 0.52720 0.52723 0.52789 0.52800 0.52813 Angle between quadratic step and forces= 73.23 degrees. 1 2 3 0.00131192 0.00000350 0.00000000 0.00000633 0.00000113 0.00000113 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 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 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 3.51233 1.85719 1.82357 1.85236 3.44569 1.87014 3.28563 1.82377 1.86589 3.48121 1.84494 3.35174 1.85986 3.59425 3.33292 1.84684 3.30544 3.49780 1.82391 1.82332 1.86699 3.36659 3.32998 1.84580 1.85042 3.41140 3.59553 1.86906 1.82321 3.52225 3.41648 1.84872 1.84622 1.84954 1.84648 3.40516 1.85613 1.84977 3.32091 3.49129 1.84995 1.85926 3.35073 1.86403 1.85262 3.45346 1.86312 1.82331 1.84825 1.85226 1.61528 1.94554 1.83421 1.85405 2.05767 2.00830 1.79313 1.79092 1.62941 2.79359 1.84723 1.97085 1.71987 2.91106 1.82038 1.94483 2.02122 1.59623 1.85169 2.14057 2.23039 1.80140 1.55137 1.86510 2.16086 1.78661 1.79611 1.83200 1.69991 1.85887 1.78131 1.73955 2.22788 2.16770 1.60628 1.69399 1.78099 1.81638 2.91082 1.84040 1.90207 1.86675 1.94604 1.87451 2.06959 1.82702 1.99654 1.71214 1.83025 1.75370 1.60643 2.28106 2.05454 1.52797 1.91766 1.63703 1.80235 2.75603 1.56602 2.26607 1.85633 1.79694 1.74808 1.80587 2.95771 3.12569 3.00721 2.97719 3.08054 2.95470 2.79457 3.07153 3.18197 3.04283 3.18940 2.97050 3.03505 2.91460 2.94244 3.17074 3.16255 3.25137 3.29470 3.28563 3.26726 2.87518 3.32121 3.20689 3.02729 3.02360 3.14543 3.11443 2.92542 3.36193 3.22073 -1.17488 0.45070 -3.02465 -1.39908 0.17419 2.14724 -1.77707 2.71107 2.12470 0.32965 -2.19733 2.08253 0.03213 -1.97119 1.05680 -0.91735 -2.80238 2.85104 0.87689 -1.00814 -1.77031 -0.07309 2.49064 0.09039 1.78761 -1.93184 1.73651 -2.18164 -0.56259 -2.63503 -0.27000 1.34905 2.23918 0.39894 0.29705 -1.54318 -1.87079 2.57216 -1.21882 0.46435 -0.91525 0.93457 2.85828 2.03179 -0.00799 2.48117 0.31706 -1.47088 -0.15775 -1.98981 -2.56428 1.88684 1.40838 -0.42368 -1.02009 0.96001 2.77493 1.36102 -2.94207 -1.12715 -2.81503 -0.83494 0.97998 -0.83031 -2.72198 -2.51753 1.87399 1.31864 -0.52337 0.79825 2.92972 -0.95296 -0.70115 -2.75472 1.08957 -0.55768 1.26350 2.70222 0.95141 0.74087 -1.00993 -1.61580 1.87464 0.04330 2.58235 -0.21040 -2.04173 0.54928 -2.24346 2.20838 2.83997 -1.14277 -0.98629 1.31416 0.89171 -3.09103 -1.61895 1.22863 3.10889 0.20212 3.04970 -1.35322 -0.03346 -2.94260 1.61159 0.88358 -0.95701 -3.12030 1.32229 -1.17166 -3.01225 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00002 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00002 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00036 -0.00002 0.00000 0.00009 -0.00101 0.00002 -0.00011 -0.00001 0.00000 -0.00001 -0.00009 -0.00025 -0.00007 0.00266 0.00059 0.00001 -0.00100 -0.00018 0.00001 -0.00001 -0.00006 0.00104 0.00029 -0.00006 -0.00000 -0.00008 0.00078 0.00012 -0.00000 -0.00059 -0.00091 0.00001 -0.00004 -0.00002 0.00004 0.00074 -0.00014 -0.00005 -0.00040 0.00014 -0.00001 -0.00003 0.00024 -0.00004 0.00003 -0.00057 0.00003 -0.00002 -0.00004 0.00003 0.00003 -0.00194 -0.00005 -0.00000 -0.00061 0.00004 -0.00027 0.00018 0.00018 -0.00235 -0.00010 -0.00013 -0.00051 0.00122 0.00004 0.00268 -0.00240 -0.00079 -0.00017 0.00055 -0.00177 -0.00055 -0.00065 0.00002 0.00313 -0.00043 0.00000 0.00028 0.00030 0.00010 0.00041 0.00039 0.00057 -0.00114 -0.00013 0.00032 0.00026 0.00001 -0.00002 -0.00014 -0.00058 -0.00020 0.00163 0.00020 -0.00235 0.00025 0.00015 0.00026 -0.00015 0.00021 -0.00062 0.00093 -0.00118 -0.00035 0.00023 0.00053 0.00004 0.00075 0.00030 0.00283 0.00012 0.00055 -0.00028 0.00005 0.00021 0.00005 0.00050 -0.00018 -0.00004 -0.00011 -0.00020 -0.00033 -0.00023 -0.00014 0.00039 -0.00043 0.00067 -0.00010 -0.00068 -0.00040 -0.00009 -0.00036 -0.00040 -0.00025 0.00010 -0.00032 0.00027 -0.00073 0.00015 0.00013 0.00033 -0.00010 0.00031 -0.00050 0.00008 0.00065 -0.00004 0.00095 0.00026 -0.00222 -0.00425 0.00028 0.00006 0.00105 0.00083 -0.00005 0.00050 -0.00084 -0.00029 0.00039 -0.00077 -0.00024 0.00018 -0.00099 -0.00046 0.00023 0.00017 0.00161 -0.00047 -0.00053 0.00091 -0.00030 0.00082 0.00074 -0.00079 0.00034 0.00026 0.00074 0.00059 -0.00192 -0.00207 -0.00222 -0.00237 -0.00582 -0.00565 0.00610 0.00619 0.00558 -0.00017 0.00021 -0.00262 -0.00062 -0.00001 0.00014 0.00004 0.00292 0.00282 -0.00067 -0.00077 -0.00130 -0.00036 0.00018 -0.00236 -0.00141 -0.00088 -0.00062 0.00033 0.00087 0.00007 -0.00118 -0.00016 -0.00142 0.00280 0.00264 -0.00232 -0.00131 -0.00272 -0.00085 -0.00070 -0.00043 0.00225 0.00262 0.00045 0.00030 0.00085 0.00070 0.00113 0.00135 0.00161 -0.00116 -0.00095 -0.00068 -0.00143 -0.00122 -0.00095 0.00006 0.00330 -0.00011 0.00314 0.00026 0.00350 0.00044 0.00029 0.00061 0.00017 0.00003 0.00034 0.00116 0.00112 0.00044 -0.00086 -0.00133 0.00004 -0.00043 0.00049 0.00002 0.00036 -0.00002 0.00000 0.00009 -0.00101 0.00002 -0.00011 -0.00001 0.00000 -0.00001 -0.00009 -0.00025 -0.00007 0.00266 0.00059 0.00001 -0.00100 -0.00019 0.00001 -0.00001 -0.00006 0.00104 0.00029 -0.00006 -0.00000 -0.00008 0.00078 0.00012 -0.00000 -0.00059 -0.00091 0.00001 -0.00004 -0.00002 0.00004 0.00074 -0.00014 -0.00005 -0.00040 0.00014 -0.00001 -0.00003 0.00024 -0.00004 0.00004 -0.00057 0.00003 -0.00002 -0.00004 0.00003 0.00003 -0.00194 -0.00005 -0.00000 -0.00061 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-2.80262 2.85122 0.87590 -1.00859 -1.77008 -0.07293 2.49225 0.08992 1.78707 -1.93094 1.73621 -2.18082 -0.56185 -2.63582 -0.26966 1.34931 2.23992 0.39953 0.29513 -1.54526 -1.87301 2.56979 -1.22463 0.45869 -0.90915 0.94076 2.86386 2.03163 -0.00778 2.47856 0.31644 -1.47088 -0.15761 -1.98977 -2.56137 1.88966 1.40772 -0.42445 -1.02139 0.95965 2.77511 1.35866 -2.94349 -1.12803 -2.81565 -0.83461 0.98085 -0.83024 -2.72316 -2.51769 1.87257 1.32144 -0.52073 0.79593 2.92841 -0.95568 -0.70200 -2.75542 1.08914 -0.55543 1.26613 2.70267 0.95171 0.74172 -1.00924 -1.61467 1.87599 0.04491 2.58119 -0.21134 -2.04242 0.54785 -2.24468 2.20743 2.84002 -1.13947 -0.98639 1.31730 0.89196 -3.08753 -1.61852 1.22892 3.10949 0.20229 3.04973 -1.35288 -0.03230 -2.94148 1.61204 0.88272 -0.95834 -3.12027 1.32185 -1.17117 -3.01224 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000006 0.007349 0.001313 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.710867e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 510 A 510 780 525 75 75 1471.5274552448 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) -0.0510952831 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 7.726417 0.000000 7.577018 2.279364 0.000000 6.746811 5.251491 3.510434 0.000000 7.496016 6.030349 4.144442 0.965097 0.000000 7.893265 3.801955 2.965104 2.745785 3.258634 0.000000 8.114452 3.078406 2.166263 3.076944 3.610097 0.976301 0.000000 7.160197 4.705512 3.151829 0.987388 1.561728 1.773665 2.205157 0.000000 7.110468 3.520927 3.078850 2.918439 3.629900 0.984197 1.530172 2.078234 0.000000 7.608801 0.980226 3.188091 5.999175 6.830730 4.549427 3.926738 5.477841 4.118269 0.000000 7.373332 1.561692 3.626755 5.965923 6.825808 4.320134 3.873524 5.381259 3.750086 0.977306 0.000000 8.229429 1.823378 0.989637 4.114634 4.713923 2.839357 1.901993 3.549131 3.017394 2.803388 3.218825 0.000000 9.060970 2.405945 1.562217 4.709562 5.179200 3.528361 2.555325 4.183305 3.868734 3.338912 3.895908 0.965173 0.000000 6.901537 3.272021 4.917271 6.303912 7.189266 4.615989 4.553915 5.702599 3.807707 2.811293 1.850958 4.598198 5.408845 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6.440182 5.344261 2.819041 3.376247 4.634333 5.133237 3.376430 4.194257 6.854432 6.614486 6.010217 6.809141 6.374071 7.078335 6.380786 4.181166 3.725892 3.759942 6.326337 6.457876 7.052763 6.487293 6.392813 5.726162 0.000000 5.167378 5.895970 4.599661 1.842177 2.447174 3.826358 4.305820 2.431019 3.525500 6.422891 6.239058 5.255578 6.013818 6.180603 6.896560 6.318536 4.649256 4.225862 4.083899 6.226673 6.222381 6.949881 6.633325 6.469506 5.973588 0.978732 0.000000 4.231199 6.266178 5.487879 3.257272 3.906982 4.488642 5.064205 3.561970 3.894822 6.591404 6.223246 6.036442 6.905688 5.741580 6.378530 5.735397 3.570394 2.961439 3.286277 6.123296 6.241222 6.927914 5.895389 5.928501 5.104348 0.977113 1.556310 0.000000 5.695807 3.579220 3.768885 3.735476 4.624003 2.740410 3.060346 3.245679 1.763706 3.802875 3.232551 3.856244 4.816741 2.756735 3.423411 3.096916 3.462952 3.136997 2.943978 4.338427 4.038011 5.269231 4.043984 4.068545 3.695367 3.775508 3.483885 3.211855 0.000000 6.056096 3.272867 4.057081 4.641059 5.525841 3.253379 3.422290 4.082025 2.311974 3.286919 2.543960 3.963805 4.902445 1.781522 2.453084 2.214430 3.546906 3.345979 3.123280 4.023319 3.644685 4.968193 3.434232 3.538217 3.271766 4.696673 4.451885 4.084470 0.982220 0.000000 5.064972 3.355247 3.377832 3.552228 4.504490 3.128831 3.258050 3.263646 2.258636 3.574930 3.192975 3.669900 4.625375 3.070191 3.897559 3.196326 3.051395 2.941418 2.320254 3.642599 3.462753 4.542726 3.787107 3.624963 3.402393 3.448040 3.196890 3.038707 0.978857 1.552494 0.000000 2.828216 6.360178 5.492579 4.464059 5.141326 6.173568 6.279912 5.073084 5.637722 6.572775 6.574896 6.326500 7.046091 6.674921 7.543923 6.360332 3.694846 3.908763 3.128985 5.050099 5.534566 5.504730 5.817845 5.452483 5.121913 2.781965 3.218581 3.188443 4.789626 5.434565 3.971438 0.000000 1.858645 6.823394 6.219115 5.239062 5.943043 6.763846 6.919147 5.783725 6.126748 6.914368 6.831785 6.993314 7.759632 6.728270 7.554286 6.296141 3.227433 3.505811 2.888912 5.161342 5.757398 5.625953 5.549332 5.285515 4.778222 3.186109 3.810370 3.377390 5.042018 5.601109 4.270123 0.978953 0.000000 3.196112 6.316375 5.333127 3.759774 4.415799 5.571070 5.803833 4.385964 5.056130 6.609057 6.523238 6.133075 6.892752 6.501182 7.327417 6.292783 3.683444 3.649047 3.147754 5.435768 5.791734 6.009063 5.975014 5.709634 5.231201 1.801931 2.313458 2.286638 4.316960 5.077237 3.620936 0.983879 1.555820 0.000000 4.090063 3.760224 3.564932 4.092302 5.025935 4.528365 4.418382 4.180691 3.849928 3.874393 3.853208 4.170452 4.991828 4.169692 5.104842 3.946033 2.864398 3.233031 1.885560 2.741228 2.974164 3.454884 3.775355 3.272901 3.372342 3.604119 3.540408 3.524313 2.821209 3.175651 1.847514 2.728622 3.069496 2.831353 0.000000 3.453708 4.670713 4.174374 4.162518 5.031740 5.139543 5.092877 4.469941 4.516521 4.815640 4.835023 4.904448 5.674086 5.091975 6.009086 4.803300 2.968280 3.349550 2.080346 3.391884 3.788310 3.960577 4.406940 3.926658 3.878233 3.245577 3.346429 3.339789 3.545312 4.021905 2.600540 1.773127 2.175725 2.058230 0.986402 0.000000 4.384664 3.515920 3.740395 4.936926 5.863271 5.112596 4.860813 4.962699 4.441016 3.442189 3.536861 4.262985 5.016411 4.052615 5.004078 3.711406 3.115373 3.697340 2.206446 1.807926 2.201701 2.481999 3.338089 2.642309 3.137257 4.572397 4.513312 4.469165 3.378815 3.475696 2.461551 3.341170 3.575823 3.647317 0.980365 1.609843 0.000000 4.420745 6.199320 6.079747 4.568627 5.299374 4.745057 5.371886 4.502579 3.917883 6.312679 5.703649 6.391849 7.339551 4.704628 5.153763 4.648046 2.818698 1.902673 2.925808 5.965140 6.055164 6.872050 4.911415 5.233136 4.107267 2.848865 3.241579 1.875503 2.715871 3.278457 2.919848 4.382849 4.265645 3.710182 3.907344 4.045822 4.662099 0.000000 4.894579 5.296756 5.283358 4.158135 4.955988 3.912466 4.497616 3.923437 3.027251 5.436178 4.810619 5.511441 6.465028 3.878132 4.362609 3.952725 2.895856 2.138759 2.778239 5.393210 5.352853 6.328476 4.487788 4.751890 3.814554 3.061852 3.174452 2.179250 1.757348 2.340681 2.128634 4.524684 4.549189 3.891299 3.469498 3.827081 4.190007 0.985919 0.000000 5.168908 6.836341 6.763229 5.081946 5.719020 5.062622 5.793450 4.940530 4.286373 6.951003 6.266901 6.994598 7.934907 5.096532 5.389527 5.115795 3.592438 2.627379 3.819768 6.798662 6.836012 7.724852 5.516316 5.945512 4.744279 3.481939 3.842192 2.522535 3.270351 3.751685 3.681559 5.282088 5.142184 4.560966 4.839457 5.006996 5.577988 0.964855 1.561686 0.000000 6.420247 3.571686 1.738680 2.810597 3.484753 3.670050 3.235613 2.970088 3.629817 4.274196 4.641787 2.719031 3.211298 5.647745 6.539051 5.846514 5.568230 5.697882 4.608812 4.398208 4.150216 4.813773 6.211293 5.591225 6.002813 4.217633 3.562778 4.592236 3.942398 4.494304 3.262212 4.010117 4.847168 3.911174 2.805404 3.030612 3.201054 5.607097 5.026300 6.402763 0.000000 6.459591 4.125474 2.177653 1.852063 2.513360 3.213167 2.990801 2.142158 3.264818 4.874885 5.098893 3.064456 3.599519 5.883318 6.726998 6.146281 5.647451 5.616221 4.742142 5.123528 4.877064 5.634992 6.609057 6.100366 6.296913 3.596810 2.818106 4.040333 3.789129 4.502305 3.240341 3.973764 4.841274 3.650140 3.132407 3.268282 3.752972 5.218809 4.686759 5.947205 0.978049 0.000000 0.982782 7.023874 7.070584 6.434453 7.249523 7.270632 7.496071 6.723918 6.431366 6.858283 6.548097 7.639811 8.506916 5.967148 6.645610 5.331998 1.805234 2.263548 2.161689 4.974721 5.651752 5.549492 4.295526 4.351195 3.403685 4.216149 4.918618 3.876483 4.910355 5.189031 4.333414 2.980803 2.140766 3.220027 3.545227 3.111808 3.823705 3.750426 4.143718 4.519115 6.091811 6.150304 0.000000 5.568047 3.365012 2.141224 3.082591 3.910822 3.794691 3.464966 3.217932 3.493963 3.894336 4.161325 3.009586 3.678782 5.006972 5.932695 5.087614 4.623731 4.818215 3.655249 3.630452 3.504158 4.137243 5.311426 4.705920 5.062208 3.832317 3.345658 4.080754 3.362724 3.876446 2.542422 3.374263 4.111858 3.341873 1.827490 2.133384 2.263440 4.938980 4.380747 5.792142 0.980176 1.537495 5.184051 0.000000 0.964994 7.967212 7.943182 7.445934 8.215860 8.531466 8.668094 7.851863 7.742563 7.769707 7.595993 8.594880 9.391283 7.213673 7.927479 6.504958 3.219542 3.800734 3.436687 5.516454 6.342405 5.861323 5.221392 5.130341 4.462170 5.245934 5.962536 5.116868 6.290780 6.556370 5.601567 3.315090 2.387215 3.881861 4.426450 3.805308 4.522228 5.255332 5.651593 6.018657 6.801111 6.961575 1.546271 5.932195 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:4.5383,.3811,-.8248;-3.1488,1.1493,-.7;-2.8895,-1.0196,-1.3511;-.8876,-3.5269,.0734;-1.1037,-4.4672,.0987;-2.652,-1.942,1.4569;-3.1821,-1.5816,.7205;-1.5607,-3.0738,.6361;-1.9519,-1.2598,1.5717;-2.8742,2.0885,-.6416;-2.522,2.2077,.2622;-3.6321,-.6027,-.847;-4.4326,-.7764,-1.3574;-1.4911,2.5148,1.7685;-1.752,2.9627,2.5823;-.709,3.0015,1.4115;2.4063,1.3403,.6745;2.388,.7584,1.4588;1.7258,.9444,.0923;-.4986,2.6006,-1.8788;-1.4106,2.4272,-1.5375;-.6032,2.9833,-2.7582;.6721,3.5953,.4922;.3334,3.3646,-.3961;1.3467,2.9123,.6738;1.8011,-2.793,.4967;.8581,-3.0347,.3959;1.8261,-2.1397,1.2229;-.6308,-.0925,1.52;-.9487,.8192,1.7005;-.3023,-.0628,.5984;2.5718,-1.408,-1.7896;3.3251,-.8469,-1.5137;2.3509,-1.9431,-.994;.4613,.1641,-1.0685;1.2196,-.2989,-1.497;.258,.9909,-1.5545;1.8249,-.7463,2.4782;.8845,-.5024,2.3099;1.8971,-.9128,3.4258;-1.4227,-1.698,-1.9925;-1.2432,-2.4446,-1.3868;3.8534,.8102,-.2656;-.7786,-1.0151,-1.7103;4.7793,1.0459,-1.4814; 0.3083031 0.2722227 0.2056732 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 8.13D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 520 519 520 520 520 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22830118685 -1147.22830119 1 1.143311987529e+03 -5.653801908527e+03 1.891770975079e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098928284 LenY= 15098652134 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 13754 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 15099494400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 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 1.34D+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= 1.93D+00 1.34D-01. 135 vectors produced by pass 2 Test12= 3.26D-14 1.00D-09 XBig12= 2.06D-02 1.54D-02. 135 vectors produced by pass 3 Test12= 3.26D-14 1.00D-09 XBig12= 6.22D-05 6.06D-04. 135 vectors produced by pass 4 Test12= 3.26D-14 1.00D-09 XBig12= 1.16D-07 2.21D-05. 73 vectors produced by pass 5 Test12= 3.26D-14 1.00D-09 XBig12= 1.38D-10 7.29D-07. 5 vectors produced by pass 6 Test12= 3.26D-14 1.00D-09 XBig12= 9.84D-14 2.60D-08. 3 vectors produced by pass 7 Test12= 3.26D-14 1.00D-09 XBig12= 9.72D-16 1.90D-09. 3 vectors produced by pass 8 Test12= 3.26D-14 1.00D-09 XBig12= 9.19D-15 8.77D-09. 3 vectors produced by pass 9 Test12= 3.26D-14 1.00D-09 XBig12= 8.65D-15 6.24D-09. 3 vectors produced by pass 10 Test12= 3.26D-14 1.00D-09 XBig12= 4.68D-15 4.86D-09. 2 vectors produced by pass 11 Test12= 3.26D-14 1.00D-09 XBig12= 1.84D-15 3.47D-09. InvSVY: IOpt=1 It= 1 EMax= 2.10D-15 Solved reduced A of dimension 767 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.957 0.787 169.861 -0.879 -0.067 165.549 159.255 1.240 156.623 -0.359 -0.437 155.355 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT19134.600S Thu Jul 18 14:55:08 2024 -19.13003 -19.12867 -19.12842 -19.12759 -19.12665 -19.12508 -19.12473 -19.12284 -19.12211 -19.11777 -19.11467 -19.11441 -19.11275 -19.11270 -19.11083 -1.03236 -1.02333 -1.02259 -1.02125 -1.01540 -1.01529 -1.01297 -1.00871 -1.00779 -1.00172 -1.00058 -0.99473 -0.99359 -0.99155 -0.98847 -0.55106 -0.54674 -0.54312 -0.54004 -0.53659 -0.53413 -0.53292 -0.53143 -0.52910 -0.52444 -0.52340 -0.52244 -0.51939 -0.51800 -0.51534 -0.44257 -0.43837 -0.43197 -0.42265 -0.42133 -0.41224 -0.40268 -0.40044 -0.39521 -0.39247 -0.39089 -0.38463 -0.38295 -0.37610 -0.36376 -0.33133 -0.33050 -0.32835 -0.32825 -0.32651 -0.32542 -0.32491 -0.32209 -0.32103 -0.31832 -0.31803 -0.31682 -0.31593 -0.31541 -0.31045 -0.00124 0.02917 0.03132 0.04039 0.05655 0.06146 0.07101 0.07734 0.08059 0.09409 0.10413 0.10647 0.11015 0.11231 0.11483 0.11803 0.12319 0.13449 0.13976 0.14182 0.14677 0.14834 0.15604 0.15722 0.16403 0.16930 0.17122 0.17232 0.17896 0.18495 0.19029 0.19219 0.19859 0.20013 0.20507 0.20798 0.21395 0.21574 0.21658 0.22461 0.22759 0.22963 0.23403 0.23761 0.24145 0.24400 0.24762 0.25299 0.25494 0.25683 0.26153 0.26508 0.26522 0.26753 0.26832 0.27184 0.27586 0.27933 0.28225 0.28457 0.28568 0.28858 0.29047 0.29202 0.29745 0.30228 0.30544 0.31273 0.31878 0.32637 0.33736 0.35276 0.36033 0.37515 0.38506 0.39644 0.40388 0.41262 0.43556 0.44051 0.45395 0.45856 0.46521 0.47533 0.49248 0.50675 0.51283 0.52060 0.52454 0.52672 0.53084 0.53753 0.54304 0.55151 0.55925 0.56269 0.56707 0.57184 0.57560 0.57778 0.59162 0.59368 0.60763 0.61388 0.62216 0.62994 0.63179 0.64349 0.65574 0.65799 0.66403 0.67207 0.67734 0.68617 0.69656 0.70183 0.71181 0.73144 0.75840 0.77524 0.92889 0.94256 0.95116 0.96008 0.96710 0.98051 0.98461 0.99887 1.00247 1.00588 1.00874 1.01609 1.02541 1.03076 1.03421 1.04051 1.04441 1.04945 1.05381 1.05785 1.06300 1.06941 1.07085 1.07572 1.07862 1.07951 1.08948 1.09695 1.09978 1.10200 1.10606 1.11463 1.12035 1.12966 1.13440 1.13975 1.14223 1.14575 1.16160 1.17366 1.17488 1.19491 1.19582 1.22988 1.24022 1.24885 1.25069 1.27070 1.27376 1.28596 1.29010 1.29466 1.30005 1.30848 1.31810 1.32362 1.32865 1.33892 1.34158 1.35080 1.35597 1.35830 1.36622 1.37386 1.38101 1.38861 1.39477 1.40524 1.41076 1.41631 1.41850 1.43541 1.44236 1.45597 1.46558 1.47132 1.47446 1.48305 1.49491 1.50088 1.50274 1.51004 1.51664 1.53065 1.53679 1.55977 1.57079 1.57385 1.58286 1.58552 1.59607 1.60437 1.61078 1.61317 1.62310 1.64031 1.65547 1.66123 1.66707 1.68263 1.68779 1.70301 1.71017 1.73005 1.73866 1.74660 1.76036 1.76623 1.77674 1.77868 1.78579 1.78791 1.81046 1.81944 1.82377 1.84324 1.85144 1.85569 1.87058 1.93573 2.03389 2.03889 2.04468 2.04971 2.05005 2.06802 2.16489 2.19627 2.20977 2.22921 2.24841 2.26884 2.28407 2.29401 2.30049 2.31118 2.31246 2.31731 2.35951 2.36346 2.37512 2.39697 2.40727 2.42728 2.44375 2.45271 2.47074 2.47485 2.48793 2.53399 2.54046 2.54672 2.56114 2.56498 2.57483 2.58096 2.66001 2.68112 2.68679 2.70029 2.70672 2.71825 2.72793 2.72965 2.74352 2.75350 2.76014 2.76379 2.78216 2.78977 2.79693 2.80662 2.81024 2.81547 2.84012 2.84554 2.87873 2.91115 2.92009 2.96545 3.06527 3.07257 3.07331 3.08417 3.08563 3.09520 3.09704 3.10587 3.11000 3.11183 3.11805 3.11976 3.12528 3.12763 3.12968 3.13761 3.14224 3.14581 3.15402 3.15567 3.16022 3.16696 3.16970 3.17185 3.18077 3.18498 3.18963 3.20134 3.20641 3.21861 3.29220 3.29697 3.30582 3.31608 3.31887 3.31949 3.33156 3.33645 3.34592 3.34921 3.35470 3.37306 3.38330 3.39319 3.39605 3.68508 3.69699 3.70680 3.71234 3.71338 3.72300 3.72568 3.73962 3.74580 3.75141 3.75573 3.75947 3.77256 3.79015 3.85451 3.91001 3.92480 3.92724 3.93092 3.93502 3.93802 3.94211 3.94885 3.95354 3.95813 3.97143 3.97769 3.97894 4.00770 4.02780 5.01138 5.01811 5.02550 5.02958 5.03572 5.03995 5.05225 5.05478 5.05883 5.06583 5.06908 5.09390 5.16306 5.20010 5.22803 5.35800 5.38569 5.39361 5.40995 5.42531 5.43736 5.44709 5.45793 5.47014 5.47768 5.49481 5.50707 5.52138 5.54064 5.57856 5.65016 5.65721 5.66604 5.67504 5.68038 5.68638 5.70322 5.70828 5.71939 5.73749 5.74070 5.75050 5.75520 5.79265 5.80505 49.87548 49.88858 49.90609 49.91158 49.91824 49.91965 49.92421 49.93341 49.94074 49.94702 49.95532 49.96000 49.96786 49.98471 50.00242 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 -0.724746 0.396889 0.420952 -0.766733 0.346651 -0.743657 0.354734 0.409841 0.376815 -0.754460 0.370234 -0.766557 0.342457 -0.777865 0.357531 0.390492 -0.734505 0.359578 0.388534 -0.760319 0.395477 0.359459 -0.722668 0.364462 0.365724 -0.719442 0.368779 0.363512 -0.796400 0.457295 0.383551 -0.822003 0.406596 0.395233 -0.855519 0.442247 0.431962 -0.767602 0.397772 0.354563 -0.763860 0.374491 0.394621 0.391918 0.313966 -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 -0.016158 -0.010241 -0.012107 0.012663 -0.003148 -0.029843 0.013607 -0.005383 0.007518 0.012849 0.044446 -0.020173 0.018690 -0.015268 0.002549 0.00000 -1.75409631e+00 1.34558604e+00 9.10429620e-01 1.72956794e+02 7.86562450e-01 1.69861472e+02 -8.79297366e-01 -6.67171589e-02 1.65548915e+02 -7.7385 -3.8049 0.0001 0.0004 0.0011 4.3998 39.6503 40.8912 43.7417 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 39.4602 40.7519 43.7159 45.2074 49.4466 51.9105 56.2660 61.1908 64.7825 66.0894 75.0998 78.5297 83.5424 87.5189 96.7980 125.1539 134.4553 151.6566 153.5612 165.3214 171.2769 174.5195 176.1866 183.3408 187.7835 192.6294 194.5943 196.5355 204.8373 217.6222 220.7057 231.8979 233.1944 234.4523 238.5176 240.0435 242.9390 249.7811 255.7286 260.2654 267.6447 276.1380 278.2240 279.2511 286.7089 404.3468 413.3465 423.2997 426.9793 455.0670 470.9965 487.2773 518.1308 529.1894 536.6904 538.7511 548.2971 557.3572 562.9208 578.4332 592.0559 595.4389 613.1365 631.7697 639.8317 658.6849 670.6988 677.1802 678.7855 690.7976 698.8940 710.3398 721.0183 741.0425 755.9736 797.0353 805.6281 811.9480 820.6898 831.5991 856.4823 865.2118 902.2230 944.2477 1578.8846 1598.5349 1605.1828 1607.2603 1608.4452 1616.4179 1620.8311 1624.3121 1634.3575 1646.2112 1649.2219 1652.9828 1654.3231 1663.3376 1673.7595 3279.2124 3297.7567 3318.2307 3326.2037 3330.4977 3358.9689 3408.4908 3417.8615 3424.5650 3475.3637 3480.7923 3488.9598 3495.7165 3518.0685 3518.3543 3529.6494 3541.3541 3551.4159 3562.0915 3564.7734 3575.5400 3590.3937 3592.8812 3601.2293 3827.5716 3830.3284 3831.1533 3833.5498 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oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF157/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/ CONF157 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 1471.5274552448 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) -0.0510952831 PCM SMD-Coulomb. 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0.3083031 0.2722227 0.2056732 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 8.13D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 520 519 520 520 520 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22830118692 -1147.22830119 1 1.143312020621e+03 -5.653801921288e+03 1.891770954748e+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. PT342.500S Thu Jul 18 14:55:33 2024 -19.13003 -19.12867 -19.12842 -19.12759 -19.12665 -19.12508 -19.12473 -19.12284 -19.12211 -19.11777 -19.11467 -19.11441 -19.11275 -19.11270 -19.11084 -1.03236 -1.02333 -1.02259 -1.02125 -1.01540 -1.01529 -1.01297 -1.00871 -1.00779 -1.00172 -1.00058 -0.99473 -0.99359 -0.99155 -0.98847 -0.55106 -0.54674 -0.54312 -0.54004 -0.53659 -0.53413 -0.53292 -0.53143 -0.52910 -0.52444 -0.52340 -0.52244 -0.51939 -0.51800 -0.51534 -0.44257 -0.43837 -0.43197 -0.42265 -0.42133 -0.41224 -0.40268 -0.40044 -0.39521 -0.39247 -0.39089 -0.38463 -0.38295 -0.37610 -0.36376 -0.33133 -0.33050 -0.32835 -0.32825 -0.32651 -0.32542 -0.32491 -0.32209 -0.32103 -0.31832 -0.31803 -0.31682 -0.31593 -0.31541 -0.31045 -0.00124 0.02917 0.03132 0.04039 0.05655 0.06146 0.07101 0.07734 0.08059 0.09409 0.10413 0.10647 0.11015 0.11231 0.11483 0.11803 0.12319 0.13449 0.13976 0.14182 0.14677 0.14834 0.15604 0.15722 0.16403 0.16930 0.17122 0.17232 0.17896 0.18495 0.19029 0.19219 0.19859 0.20013 0.20507 0.20798 0.21395 0.21574 0.21658 0.22461 0.22759 0.22963 0.23403 0.23761 0.24145 0.24400 0.24762 0.25299 0.25494 0.25683 0.26153 0.26508 0.26522 0.26753 0.26832 0.27184 0.27586 0.27933 0.28225 0.28457 0.28568 0.28858 0.29047 0.29202 0.29745 0.30228 0.30544 0.31273 0.31878 0.32637 0.33736 0.35276 0.36033 0.37515 0.38506 0.39644 0.40388 0.41262 0.43556 0.44051 0.45395 0.45856 0.46521 0.47533 0.49248 0.50675 0.51283 0.52060 0.52454 0.52672 0.53084 0.53753 0.54304 0.55151 0.55925 0.56269 0.56707 0.57184 0.57560 0.57778 0.59162 0.59368 0.60763 0.61388 0.62216 0.62994 0.63179 0.64349 0.65574 0.65799 0.66403 0.67207 0.67734 0.68617 0.69656 0.70183 0.71181 0.73144 0.75840 0.77524 0.92889 0.94256 0.95116 0.96008 0.96710 0.98051 0.98461 0.99887 1.00247 1.00588 1.00874 1.01609 1.02541 1.03076 1.03421 1.04051 1.04441 1.04945 1.05381 1.05785 1.06300 1.06941 1.07085 1.07572 1.07862 1.07951 1.08948 1.09695 1.09978 1.10200 1.10606 1.11463 1.12035 1.12966 1.13440 1.13975 1.14223 1.14575 1.16160 1.17366 1.17488 1.19491 1.19582 1.22988 1.24022 1.24885 1.25069 1.27070 1.27376 1.28596 1.29010 1.29466 1.30005 1.30848 1.31810 1.32362 1.32865 1.33892 1.34158 1.35080 1.35597 1.35830 1.36622 1.37386 1.38101 1.38861 1.39477 1.40524 1.41076 1.41631 1.41850 1.43541 1.44236 1.45597 1.46558 1.47132 1.47446 1.48305 1.49491 1.50088 1.50274 1.51004 1.51664 1.53065 1.53679 1.55977 1.57079 1.57385 1.58286 1.58552 1.59607 1.60437 1.61078 1.61317 1.62310 1.64031 1.65547 1.66123 1.66707 1.68263 1.68779 1.70301 1.71017 1.73005 1.73866 1.74660 1.76036 1.76623 1.77674 1.77868 1.78579 1.78791 1.81046 1.81944 1.82377 1.84324 1.85144 1.85569 1.87058 1.93573 2.03389 2.03889 2.04468 2.04971 2.05005 2.06802 2.16489 2.19627 2.20977 2.22921 2.24841 2.26884 2.28407 2.29401 2.30049 2.31118 2.31246 2.31731 2.35951 2.36346 2.37512 2.39697 2.40727 2.42728 2.44375 2.45271 2.47074 2.47485 2.48794 2.53399 2.54046 2.54672 2.56114 2.56498 2.57483 2.58096 2.66001 2.68112 2.68679 2.70029 2.70672 2.71825 2.72793 2.72965 2.74352 2.75350 2.76014 2.76379 2.78216 2.78977 2.79693 2.80662 2.81024 2.81547 2.84012 2.84554 2.87873 2.91115 2.92009 2.96545 3.06527 3.07257 3.07331 3.08417 3.08563 3.09520 3.09704 3.10587 3.11000 3.11183 3.11805 3.11976 3.12528 3.12763 3.12968 3.13761 3.14224 3.14581 3.15402 3.15567 3.16022 3.16696 3.16970 3.17185 3.18077 3.18498 3.18963 3.20134 3.20641 3.21861 3.29220 3.29697 3.30582 3.31608 3.31887 3.31949 3.33156 3.33645 3.34592 3.34921 3.35470 3.37306 3.38330 3.39319 3.39605 3.68508 3.69699 3.70680 3.71234 3.71338 3.72300 3.72568 3.73962 3.74580 3.75141 3.75573 3.75947 3.77256 3.79015 3.85451 3.91001 3.92480 3.92724 3.93092 3.93502 3.93802 3.94211 3.94885 3.95354 3.95813 3.97143 3.97769 3.97894 4.00770 4.02780 5.01138 5.01811 5.02550 5.02958 5.03572 5.03995 5.05225 5.05478 5.05883 5.06583 5.06908 5.09390 5.16306 5.20010 5.22803 5.35800 5.38569 5.39361 5.40995 5.42531 5.43736 5.44709 5.45793 5.47014 5.47768 5.49481 5.50707 5.52138 5.54064 5.57856 5.65016 5.65721 5.66604 5.67504 5.68038 5.68638 5.70322 5.70828 5.71939 5.73749 5.74070 5.75050 5.75520 5.79265 5.80505 49.87548 49.88858 49.90609 49.91158 49.91824 49.91965 49.92421 49.93341 49.94074 49.94702 49.95532 49.96000 49.96785 49.98471 50.00242 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 -0.724746 0.396890 0.420952 -0.766732 0.346651 -0.743657 0.354734 0.409840 0.376816 -0.754461 0.370235 -0.766557 0.342458 -0.777866 0.357531 0.390492 -0.734505 0.359578 0.388534 -0.760320 0.395477 0.359459 -0.722667 0.364462 0.365723 -0.719443 0.368779 0.363513 -0.796399 0.457294 0.383550 -0.822004 0.406596 0.395234 -0.855517 0.442246 0.431962 -0.767602 0.397771 0.354562 -0.763863 0.374493 0.394621 0.391919 0.313966 0.00000 -4.4585 3.4201 2.3141 6.0770 -120.7253 -110.8472 -89.6626 15.6920 7.8791 -8.1005 -13.6469 -3.7688 17.4158 15.6920 7.8791 -8.1005 -98.2206 -81.4257 64.6176 -56.8095 28.5085 -36.9037 13.0153 78.6866 -4.0199 -56.9573 -3324.8986 -2604.2340 -1040.2211 327.6481 95.4676 131.7761 -34.9047 106.0683 -118.5666 -1088.5329 -671.7242 -566.7561 18.1149 -37.3338 -62.7493 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HORCAJUELO LAMSABHI 18-Jul-2024 0 Wavefunction 15-agua/ CONF157water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2283012 RMSD=9.485e-09 Dipole=-1.3614785,1.5298558,-1.2337982 Quadrupole=-2.9003025,-6.677582,9.5778845,10.3468272,-7.1518398,10.7399745 PG=C01 [X(H30O15)] 0 -0.4757638886 -4.1188021683 2.0906286016 0 -0.9298604205 3.2780579817 -0.0951847635 0 1.2840260055 3.0542271768 0.3988858778 0 3.5361486967 0.569185023 -0.6382533814 0 4.4763700696 0.7036505477 -0.8094711681 0 1.8861645699 1.9969652329 -2.3050867703 0 1.6301946789 2.7314644888 -1.715041027 0 3.053457246 1.0937397635 -1.3214709778 0 1.1668453077 1.3417409696 -2.1570834063 0 -1.8805081389 3.0645531237 0.0121787043 0 -2.111525112 2.488831704 -0.743005178 0 0.8464907866 3.6588457147 -0.2510230073 0 1.1078033994 4.5538942732 -0.0016977786 0 -2.622855617 1.1108852425 -1.8681055462 0 -3.1449470606 1.1710869834 -2.6772706045 0 -3.1004854201 0.4917575633 -1.2642604204 0 -1.5013636048 -2.4137731444 0.1530441323 0 -1.0075039755 -2.6505728244 -0.6557101501 0 -1.0165292464 -1.6299625905 0.4838204008 0 -2.3548726335 1.157675644 1.9029848734 0 -2.1813893131 1.9277625346 1.3070710122 0 -2.6354595268 1.524380227 2.7501230209 0 -3.6486183816 -0.5416082838 0.0536484802 0 -3.3091503358 0.0091827021 0.7874457896 0 -3.0182572656 -1.2863913051 0.0044031148 0 2.6486311767 -2.0747777705 -0.2274458229 0 2.9391906909 -1.1593094682 -0.4156209916 0 1.9200736726 -2.250641164 -0.854363596 0 -0.0424109451 0.1699653597 -1.632393443 0 -0.9541104525 0.4899020894 -1.8090283022 0 0.014069085 0.1077469968 -0.6571496716 0 1.4881171821 -2.0945008136 2.3008233122 0 0.8694411507 -2.8531722685 2.2983959788 0 1.9427819656 -2.1367724254 1.4293245308 0 -0.0628345308 -0.1551615481 1.1699441498 0 0.4115947929 -0.7987011937 1.7476654474 0 -0.8229540012 0.2302792385 1.6544751273 0 0.4002083969 -2.4934523839 -1.9260738955 0 0.2156437226 -1.5281148836 -2.0041484807 0 0.4600432645 -2.8324738653 -2.8274227969 0 1.9656613627 1.7736712941 1.3573009044 0 2.6341966986 1.3840606309 0.7591000235 0 -0.9337500434 -3.5836855053 1.405238691 0 1.2298925751 1.1266571446 1.3296828706 0 -1.0751372285 -4.1246143912 2.8468899976 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:-.4758,-4.1188,2.0906;-.9299,3.2781,-.0952;1.284,3.0542,.3989;3.5361,.5692,-.6383;4.4764,.7037,-.8095;1.8862,1.997,-2.3051;1.6302,2.7315,-1.715;3.0535,1.0937,-1.3215;1.1668,1.3417,-2.1571;-1.8805,3.0646,.0122;-2.1115,2.4888,-.743;.8465,3.6588,-.251;1.1078,4.5539,-.0017;-2.6229,1.1109,-1.8681;-3.1449,1.1711,-2.6773;-3.1005,.4918,-1.2643;-1.5014,-2.4138,.153;-1.0075,-2.6506,-.6557;-1.0165,-1.63,.4838;-2.3549,1.1577,1.903;-2.1814,1.9278,1.3071;-2.6355,1.5244,2.7501;-3.6486,-.5416,.0536;-3.3091,.0092,.7874;-3.0183,-1.2864,.0044;2.6486,-2.0748,-.2274;2.9392,-1.1593,-.4156;1.9201,-2.2506,-.8544;-.0424,.17,-1.6324;-.9541,.4899,-1.809;.0141,.1077,-.6572;1.4881,-2.0945,2.3008;.8694,-2.8532,2.2984;1.9428,-2.1368,1.4293;-.0628,-.1552,1.1699;.4116,-.7987,1.7477;-.823,.2303,1.6545;.4002,-2.4935,-1.9261;.2156,-1.5281,-2.0041;.46,-2.8325,-2.8274;1.9657,1.7737,1.3573;2.6342,1.3841,.7591;-.9337,-3.5837,1.4052;1.2299,1.1267,1.3297;-1.0751,-4.1246,2.8469; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF157/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/ CONF157 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 1471.5274552448 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) -0.0510952831 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 7.726417 0.000000 7.577018 2.279364 0.000000 6.746811 5.251491 3.510434 0.000000 7.496016 6.030349 4.144442 0.965097 0.000000 7.893265 3.801955 2.965104 2.745785 3.258634 0.000000 8.114452 3.078406 2.166263 3.076944 3.610097 0.976301 0.000000 7.160197 4.705512 3.151829 0.987388 1.561728 1.773665 2.205157 0.000000 7.110468 3.520927 3.078850 2.918439 3.629900 0.984197 1.530172 2.078234 0.000000 7.608801 0.980226 3.188091 5.999175 6.830730 4.549427 3.926738 5.477841 4.118269 0.000000 7.373332 1.561692 3.626755 5.965923 6.825808 4.320134 3.873524 5.381259 3.750086 0.977306 0.000000 8.229429 1.823378 0.989637 4.114634 4.713923 2.839357 1.901993 3.549131 3.017394 2.803388 3.218825 0.000000 9.060970 2.405945 1.562217 4.709562 5.179200 3.528361 2.555325 4.183305 3.868734 3.338912 3.895908 0.965173 0.000000 6.901537 3.272021 4.917271 6.303912 7.189266 4.615989 4.553915 5.702599 3.807707 2.811293 1.850958 4.598198 5.408845 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6.440182 5.344261 2.819041 3.376247 4.634333 5.133237 3.376430 4.194257 6.854432 6.614486 6.010217 6.809141 6.374071 7.078335 6.380786 4.181166 3.725892 3.759942 6.326337 6.457876 7.052763 6.487293 6.392813 5.726162 0.000000 5.167378 5.895970 4.599661 1.842177 2.447174 3.826358 4.305820 2.431019 3.525500 6.422891 6.239058 5.255578 6.013818 6.180603 6.896560 6.318536 4.649256 4.225862 4.083899 6.226673 6.222381 6.949881 6.633325 6.469506 5.973588 0.978732 0.000000 4.231199 6.266178 5.487879 3.257272 3.906982 4.488642 5.064205 3.561970 3.894822 6.591404 6.223246 6.036442 6.905688 5.741580 6.378530 5.735397 3.570394 2.961439 3.286277 6.123296 6.241222 6.927914 5.895389 5.928501 5.104348 0.977113 1.556310 0.000000 5.695807 3.579220 3.768885 3.735476 4.624003 2.740410 3.060346 3.245679 1.763706 3.802875 3.232551 3.856244 4.816741 2.756735 3.423411 3.096916 3.462952 3.136997 2.943978 4.338427 4.038011 5.269231 4.043984 4.068545 3.695367 3.775508 3.483885 3.211855 0.000000 6.056096 3.272867 4.057081 4.641059 5.525841 3.253379 3.422290 4.082025 2.311974 3.286919 2.543960 3.963805 4.902445 1.781522 2.453084 2.214430 3.546906 3.345979 3.123280 4.023319 3.644685 4.968193 3.434232 3.538217 3.271766 4.696673 4.451885 4.084470 0.982220 0.000000 5.064972 3.355247 3.377832 3.552228 4.504490 3.128831 3.258050 3.263646 2.258636 3.574930 3.192975 3.669900 4.625375 3.070191 3.897559 3.196326 3.051395 2.941418 2.320254 3.642599 3.462753 4.542726 3.787107 3.624963 3.402393 3.448040 3.196890 3.038707 0.978857 1.552494 0.000000 2.828216 6.360178 5.492579 4.464059 5.141326 6.173568 6.279912 5.073084 5.637722 6.572775 6.574896 6.326500 7.046091 6.674921 7.543923 6.360332 3.694846 3.908763 3.128985 5.050099 5.534566 5.504730 5.817845 5.452483 5.121913 2.781965 3.218581 3.188443 4.789626 5.434565 3.971438 0.000000 1.858645 6.823394 6.219115 5.239062 5.943043 6.763846 6.919147 5.783725 6.126748 6.914368 6.831785 6.993314 7.759632 6.728270 7.554286 6.296141 3.227433 3.505811 2.888912 5.161342 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4.021905 2.600540 1.773127 2.175725 2.058230 0.986402 0.000000 4.384664 3.515920 3.740395 4.936926 5.863271 5.112596 4.860813 4.962699 4.441016 3.442189 3.536861 4.262985 5.016411 4.052615 5.004078 3.711406 3.115373 3.697340 2.206446 1.807926 2.201701 2.481999 3.338089 2.642309 3.137257 4.572397 4.513312 4.469165 3.378815 3.475696 2.461551 3.341170 3.575823 3.647317 0.980365 1.609843 0.000000 4.420745 6.199320 6.079747 4.568627 5.299374 4.745057 5.371886 4.502579 3.917883 6.312679 5.703649 6.391849 7.339551 4.704628 5.153763 4.648046 2.818698 1.902673 2.925808 5.965140 6.055164 6.872050 4.911415 5.233136 4.107267 2.848865 3.241579 1.875503 2.715871 3.278457 2.919848 4.382849 4.265645 3.710182 3.907344 4.045822 4.662099 0.000000 4.894579 5.296756 5.283358 4.158135 4.955988 3.912466 4.497616 3.923437 3.027251 5.436178 4.810619 5.511441 6.465028 3.878132 4.362609 3.952725 2.895856 2.138759 2.778239 5.393210 5.352853 6.328476 4.487788 4.751890 3.814554 3.061852 3.174452 2.179250 1.757348 2.340681 2.128634 4.524684 4.549189 3.891299 3.469498 3.827081 4.190007 0.985919 0.000000 5.168908 6.836341 6.763229 5.081946 5.719020 5.062622 5.793450 4.940530 4.286373 6.951003 6.266901 6.994598 7.934907 5.096532 5.389527 5.115795 3.592438 2.627379 3.819768 6.798662 6.836012 7.724852 5.516316 5.945512 4.744279 3.481939 3.842192 2.522535 3.270351 3.751685 3.681559 5.282088 5.142184 4.560966 4.839457 5.006996 5.577988 0.964855 1.561686 0.000000 6.420247 3.571686 1.738680 2.810597 3.484753 3.670050 3.235613 2.970088 3.629817 4.274196 4.641787 2.719031 3.211298 5.647745 6.539051 5.846514 5.568230 5.697882 4.608812 4.398208 4.150216 4.813773 6.211293 5.591225 6.002813 4.217633 3.562778 4.592236 3.942398 4.494304 3.262212 4.010117 4.847168 3.911174 2.805404 3.030612 3.201054 5.607097 5.026300 6.402763 0.000000 6.459591 4.125474 2.177653 1.852063 2.513360 3.213167 2.990801 2.142158 3.264818 4.874885 5.098893 3.064456 3.599519 5.883318 6.726998 6.146281 5.647451 5.616221 4.742142 5.123528 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7.943182 7.445934 8.215860 8.531466 8.668094 7.851863 7.742563 7.769707 7.595993 8.594880 9.391283 7.213673 7.927479 6.504958 3.219542 3.800734 3.436687 5.516454 6.342405 5.861323 5.221392 5.130341 4.462170 5.245934 5.962536 5.116868 6.290780 6.556370 5.601567 3.315090 2.387215 3.881861 4.426450 3.805308 4.522228 5.255332 5.651593 6.018657 6.801111 6.961575 1.546271 5.932195 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:4.5383,.3811,-.8248;-3.1488,1.1493,-.7;-2.8895,-1.0196,-1.3511;-.8876,-3.5269,.0734;-1.1037,-4.4672,.0987;-2.652,-1.942,1.4569;-3.1821,-1.5816,.7205;-1.5607,-3.0738,.6361;-1.9519,-1.2598,1.5717;-2.8742,2.0885,-.6416;-2.522,2.2077,.2622;-3.6321,-.6027,-.847;-4.4326,-.7764,-1.3574;-1.4911,2.5148,1.7685;-1.752,2.9627,2.5823;-.709,3.0015,1.4115;2.4063,1.3403,.6745;2.388,.7584,1.4588;1.7258,.9444,.0923;-.4986,2.6006,-1.8788;-1.4106,2.4272,-1.5375;-.6032,2.9833,-2.7582;.6721,3.5953,.4922;.3334,3.3646,-.3961;1.3467,2.9123,.6738;1.8011,-2.793,.4967;.8581,-3.0347,.3959;1.8261,-2.1397,1.2229;-.6308,-.0925,1.52;-.9487,.8192,1.7005;-.3023,-.0628,.5984;2.5718,-1.408,-1.7896;3.3251,-.8469,-1.5137;2.3509,-1.9431,-.994;.4613,.1641,-1.0685;1.2196,-.2989,-1.497;.258,.9909,-1.5545;1.8249,-.7463,2.4782;.8845,-.5024,2.3099;1.8971,-.9128,3.4258;-1.4227,-1.698,-1.9925;-1.2432,-2.4446,-1.3868;3.8534,.8102,-.2656;-.7786,-1.0151,-1.7103;4.7793,1.0459,-1.4814; 0.3083031 0.2722227 0.2056732 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 8.13D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 520 519 520 520 520 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22830118692 -1147.22830119 1 1.143312020621e+03 -5.653801921288e+03 1.891770954748e+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. PT18943.500S Thu Jul 18 15:16:53 2024 -19.13003 -19.12867 -19.12842 -19.12759 -19.12665 -19.12508 -19.12473 -19.12284 -19.12211 -19.11777 -19.11467 -19.11441 -19.11275 -19.11270 -19.11084 -1.03236 -1.02333 -1.02259 -1.02125 -1.01540 -1.01529 -1.01297 -1.00871 -1.00779 -1.00172 -1.00058 -0.99473 -0.99359 -0.99155 -0.98847 -0.55106 -0.54674 -0.54312 -0.54004 -0.53659 -0.53413 -0.53292 -0.53143 -0.52910 -0.52444 -0.52340 -0.52244 -0.51939 -0.51800 -0.51534 -0.44257 -0.43837 -0.43197 -0.42265 -0.42133 -0.41224 -0.40268 -0.40044 -0.39521 -0.39247 -0.39089 -0.38463 -0.38295 -0.37610 -0.36376 -0.33133 -0.33050 -0.32835 -0.32825 -0.32651 -0.32542 -0.32491 -0.32209 -0.32103 -0.31832 -0.31803 -0.31682 -0.31593 -0.31541 -0.31045 -0.00124 0.02917 0.03132 0.04039 0.05655 0.06146 0.07101 0.07734 0.08059 0.09409 0.10413 0.10647 0.11015 0.11231 0.11483 0.11803 0.12319 0.13449 0.13976 0.14182 0.14677 0.14834 0.15604 0.15722 0.16403 0.16930 0.17122 0.17232 0.17896 0.18495 0.19029 0.19219 0.19859 0.20013 0.20507 0.20798 0.21395 0.21574 0.21658 0.22461 0.22759 0.22963 0.23403 0.23761 0.24145 0.24400 0.24762 0.25299 0.25494 0.25683 0.26153 0.26508 0.26522 0.26753 0.26832 0.27184 0.27586 0.27933 0.28225 0.28457 0.28568 0.28858 0.29047 0.29202 0.29745 0.30228 0.30544 0.31273 0.31878 0.32637 0.33736 0.35276 0.36033 0.37515 0.38506 0.39644 0.40388 0.41262 0.43556 0.44051 0.45395 0.45856 0.46521 0.47533 0.49248 0.50675 0.51283 0.52060 0.52454 0.52672 0.53084 0.53753 0.54304 0.55151 0.55925 0.56269 0.56707 0.57184 0.57560 0.57778 0.59162 0.59368 0.60763 0.61388 0.62216 0.62994 0.63179 0.64349 0.65574 0.65799 0.66403 0.67207 0.67734 0.68617 0.69656 0.70183 0.71181 0.73144 0.75840 0.77524 0.92889 0.94256 0.95116 0.96008 0.96710 0.98051 0.98461 0.99887 1.00247 1.00588 1.00874 1.01609 1.02541 1.03076 1.03421 1.04051 1.04441 1.04945 1.05381 1.05785 1.06300 1.06941 1.07085 1.07572 1.07862 1.07951 1.08948 1.09695 1.09978 1.10200 1.10606 1.11463 1.12035 1.12966 1.13440 1.13975 1.14223 1.14575 1.16160 1.17366 1.17488 1.19491 1.19582 1.22988 1.24022 1.24885 1.25069 1.27070 1.27376 1.28596 1.29010 1.29466 1.30005 1.30848 1.31810 1.32362 1.32865 1.33892 1.34158 1.35080 1.35597 1.35830 1.36622 1.37386 1.38101 1.38861 1.39477 1.40524 1.41076 1.41631 1.41850 1.43541 1.44236 1.45597 1.46558 1.47132 1.47446 1.48305 1.49491 1.50088 1.50274 1.51004 1.51664 1.53065 1.53679 1.55977 1.57079 1.57385 1.58286 1.58552 1.59607 1.60437 1.61078 1.61317 1.62310 1.64031 1.65547 1.66123 1.66707 1.68263 1.68779 1.70301 1.71017 1.73005 1.73866 1.74660 1.76036 1.76623 1.77674 1.77868 1.78579 1.78791 1.81046 1.81944 1.82377 1.84324 1.85144 1.85569 1.87058 1.93573 2.03389 2.03889 2.04468 2.04971 2.05005 2.06802 2.16489 2.19627 2.20977 2.22921 2.24841 2.26884 2.28407 2.29401 2.30049 2.31118 2.31246 2.31731 2.35951 2.36346 2.37512 2.39697 2.40727 2.42728 2.44375 2.45271 2.47074 2.47485 2.48794 2.53399 2.54046 2.54672 2.56114 2.56498 2.57483 2.58096 2.66001 2.68112 2.68679 2.70029 2.70672 2.71825 2.72793 2.72965 2.74352 2.75350 2.76014 2.76379 2.78216 2.78977 2.79693 2.80662 2.81024 2.81547 2.84012 2.84554 2.87873 2.91115 2.92009 2.96545 3.06527 3.07257 3.07331 3.08417 3.08563 3.09520 3.09704 3.10587 3.11000 3.11183 3.11805 3.11976 3.12528 3.12763 3.12968 3.13761 3.14224 3.14581 3.15402 3.15567 3.16022 3.16696 3.16970 3.17185 3.18077 3.18498 3.18963 3.20134 3.20641 3.21861 3.29220 3.29697 3.30582 3.31608 3.31887 3.31949 3.33156 3.33645 3.34592 3.34921 3.35470 3.37306 3.38330 3.39319 3.39605 3.68508 3.69699 3.70680 3.71234 3.71338 3.72300 3.72568 3.73962 3.74580 3.75141 3.75573 3.75947 3.77256 3.79015 3.85451 3.91001 3.92480 3.92724 3.93092 3.93502 3.93802 3.94211 3.94885 3.95354 3.95813 3.97143 3.97769 3.97894 4.00770 4.02780 5.01138 5.01811 5.02550 5.02958 5.03572 5.03995 5.05225 5.05478 5.05883 5.06583 5.06908 5.09390 5.16306 5.20010 5.22803 5.35800 5.38569 5.39361 5.40995 5.42531 5.43736 5.44709 5.45793 5.47014 5.47768 5.49481 5.50707 5.52138 5.54064 5.57856 5.65016 5.65721 5.66604 5.67504 5.68038 5.68638 5.70322 5.70828 5.71939 5.73749 5.74070 5.75050 5.75520 5.79265 5.80505 49.87548 49.88858 49.90609 49.91158 49.91824 49.91965 49.92421 49.93341 49.94074 49.94702 49.95532 49.96000 49.96785 49.98471 50.00242 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 -0.724746 0.396890 0.420952 -0.766732 0.346651 -0.743657 0.354734 0.409840 0.376816 -0.754461 0.370235 -0.766557 0.342458 -0.777866 0.357531 0.390492 -0.734505 0.359578 0.388534 -0.760320 0.395477 0.359459 -0.722667 0.364462 0.365723 -0.719443 0.368779 0.363513 -0.796399 0.457294 0.383550 -0.822004 0.406596 0.395234 -0.855517 0.442246 0.431962 -0.767602 0.397771 0.354562 -0.763863 0.374493 0.394621 0.391919 0.313966 -0.00000 -4.4585 3.4201 2.3141 6.0770 -120.7253 -110.8472 -89.6626 15.6920 7.8791 -8.1005 -13.6469 -3.7688 17.4158 15.6920 7.8791 -8.1005 -98.2206 -81.4257 64.6176 -56.8095 28.5085 -36.9037 13.0153 78.6866 -4.0199 -56.9573 -3324.8986 -2604.2340 -1040.2211 327.6481 95.4676 131.7761 -34.9047 106.0683 -118.5666 -1088.5329 -671.7242 -566.7561 18.1149 -37.3338 -62.7493 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HORCAJUELO LAMSABHI 18-Jul-2024 0 Wavefunction 15-agua/ CONF157 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2283012 RMSD=9.485e-09 Dipole=-1.3614785,1.5298558,-1.2337982 Quadrupole=-2.9003025,-6.677582,9.5778845,10.3468272,-7.1518398,10.7399745 PG=C01 [X(H30O15)] 0 -0.4757638886 -4.1188021683 2.0906286016 0 -0.9298604205 3.2780579817 -0.0951847635 0 1.2840260055 3.0542271768 0.3988858778 0 3.5361486967 0.569185023 -0.6382533814 0 4.4763700696 0.7036505477 -0.8094711681 0 1.8861645699 1.9969652329 -2.3050867703 0 1.6301946789 2.7314644888 -1.715041027 0 3.053457246 1.0937397635 -1.3214709778 0 1.1668453077 1.3417409696 -2.1570834063 0 -1.8805081389 3.0645531237 0.0121787043 0 -2.111525112 2.488831704 -0.743005178 0 0.8464907866 3.6588457147 -0.2510230073 0 1.1078033994 4.5538942732 -0.0016977786 0 -2.622855617 1.1108852425 -1.8681055462 0 -3.1449470606 1.1710869834 -2.6772706045 0 -3.1004854201 0.4917575633 -1.2642604204 0 -1.5013636048 -2.4137731444 0.1530441323 0 -1.0075039755 -2.6505728244 -0.6557101501 0 -1.0165292464 -1.6299625905 0.4838204008 0 -2.3548726335 1.157675644 1.9029848734 0 -2.1813893131 1.9277625346 1.3070710122 0 -2.6354595268 1.524380227 2.7501230209 0 -3.6486183816 -0.5416082838 0.0536484802 0 -3.3091503358 0.0091827021 0.7874457896 0 -3.0182572656 -1.2863913051 0.0044031148 0 2.6486311767 -2.0747777705 -0.2274458229 0 2.9391906909 -1.1593094682 -0.4156209916 0 1.9200736726 -2.250641164 -0.854363596 0 -0.0424109451 0.1699653597 -1.632393443 0 -0.9541104525 0.4899020894 -1.8090283022 0 0.014069085 0.1077469968 -0.6571496716 0 1.4881171821 -2.0945008136 2.3008233122 0 0.8694411507 -2.8531722685 2.2983959788 0 1.9427819656 -2.1367724254 1.4293245308 0 -0.0628345308 -0.1551615481 1.1699441498 0 0.4115947929 -0.7987011937 1.7476654474 0 -0.8229540012 0.2302792385 1.6544751273 0 0.4002083969 -2.4934523839 -1.9260738955 0 0.2156437226 -1.5281148836 -2.0041484807 0 0.4600432645 -2.8324738653 -2.8274227969 0 1.9656613627 1.7736712941 1.3573009044 0 2.6341966986 1.3840606309 0.7591000235 0 -0.9337500434 -3.5836855053 1.405238691 0 1.2298925751 1.1266571446 1.3296828706 0 -1.0751372285 -4.1246143912 2.8468899976 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:-.4758,-4.1188,2.0906;-.9299,3.2781,-.0952;1.284,3.0542,.3989;3.5361,.5692,-.6383;4.4764,.7037,-.8095;1.8862,1.997,-2.3051;1.6302,2.7315,-1.715;3.0535,1.0937,-1.3215;1.1668,1.3417,-2.1571;-1.8805,3.0646,.0122;-2.1115,2.4888,-.743;.8465,3.6588,-.251;1.1078,4.5539,-.0017;-2.6229,1.1109,-1.8681;-3.1449,1.1711,-2.6773;-3.1005,.4918,-1.2643;-1.5014,-2.4138,.153;-1.0075,-2.6506,-.6557;-1.0165,-1.63,.4838;-2.3549,1.1577,1.903;-2.1814,1.9278,1.3071;-2.6355,1.5244,2.7501;-3.6486,-.5416,.0536;-3.3091,.0092,.7874;-3.0183,-1.2864,.0044;2.6486,-2.0748,-.2274;2.9392,-1.1593,-.4156;1.9201,-2.2506,-.8544;-.0424,.17,-1.6324;-.9541,.4899,-1.809;.0141,.1077,-.6572;1.4881,-2.0945,2.3008;.8694,-2.8532,2.2984;1.9428,-2.1368,1.4293;-.0628,-.1552,1.1699;.4116,-.7987,1.7477;-.823,.2303,1.6545;.4002,-2.4935,-1.9261;.2156,-1.5281,-2.0041;.46,-2.8325,-2.8274;1.9657,1.7737,1.3573;2.6342,1.3841,.7591;-.9337,-3.5837,1.4052;1.2299,1.1267,1.3297;-1.0751,-4.1246,2.8469; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF157/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/ CONF157 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 1471.5274552448 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) -0.0510952831 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 7.726417 0.000000 7.577018 2.279364 0.000000 6.746811 5.251491 3.510434 0.000000 7.496016 6.030349 4.144442 0.965097 0.000000 7.893265 3.801955 2.965104 2.745785 3.258634 0.000000 8.114452 3.078406 2.166263 3.076944 3.610097 0.976301 0.000000 7.160197 4.705512 3.151829 0.987388 1.561728 1.773665 2.205157 0.000000 7.110468 3.520927 3.078850 2.918439 3.629900 0.984197 1.530172 2.078234 0.000000 7.608801 0.980226 3.188091 5.999175 6.830730 4.549427 3.926738 5.477841 4.118269 0.000000 7.373332 1.561692 3.626755 5.965923 6.825808 4.320134 3.873524 5.381259 3.750086 0.977306 0.000000 8.229429 1.823378 0.989637 4.114634 4.713923 2.839357 1.901993 3.549131 3.017394 2.803388 3.218825 0.000000 9.060970 2.405945 1.562217 4.709562 5.179200 3.528361 2.555325 4.183305 3.868734 3.338912 3.895908 0.965173 0.000000 6.901537 3.272021 4.917271 6.303912 7.189266 4.615989 4.553915 5.702599 3.807707 2.811293 1.850958 4.598198 5.408845 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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:4.5383,.3811,-.8248;-3.1488,1.1493,-.7;-2.8895,-1.0196,-1.3511;-.8876,-3.5269,.0734;-1.1037,-4.4672,.0987;-2.652,-1.942,1.4569;-3.1821,-1.5816,.7205;-1.5607,-3.0738,.6361;-1.9519,-1.2598,1.5717;-2.8742,2.0885,-.6416;-2.522,2.2077,.2622;-3.6321,-.6027,-.847;-4.4326,-.7764,-1.3574;-1.4911,2.5148,1.7685;-1.752,2.9627,2.5823;-.709,3.0015,1.4115;2.4063,1.3403,.6745;2.388,.7584,1.4588;1.7258,.9444,.0923;-.4986,2.6006,-1.8788;-1.4106,2.4272,-1.5375;-.6032,2.9833,-2.7582;.6721,3.5953,.4922;.3334,3.3646,-.3961;1.3467,2.9123,.6738;1.8011,-2.793,.4967;.8581,-3.0347,.3959;1.8261,-2.1397,1.2229;-.6308,-.0925,1.52;-.9487,.8192,1.7005;-.3023,-.0628,.5984;2.5718,-1.408,-1.7896;3.3251,-.8469,-1.5137;2.3509,-1.9431,-.994;.4613,.1641,-1.0685;1.2196,-.2989,-1.497;.258,.9909,-1.5545;1.8249,-.7463,2.4782;.8845,-.5024,2.3099;1.8971,-.9128,3.4258;-1.4227,-1.698,-1.9925;-1.2432,-2.4446,-1.3868;3.8534,.8102,-.2656;-.7786,-1.0151,-1.7103;4.7793,1.0459,-1.4814; 0.3083031 0.2722227 0.2056732 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 855 RedAO= T EigKep= 4.63D-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= 931 930 930 930 931 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.23999677864 -1147.26839099216 -0.028394213518 -1147.26850767769 -0.000116685526 -1147.26852866584 -0.000020988156 -1147.26853957998 -0.000010914135 -1147.26853966794 -0.000000087958 -1147.26853968960 -0.000000021666 -1147.26853969009 -0.000000000484 -1147.26853969 8 1.143207579391e+03 -5.654178355029e+03 1.892211591216e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15097683824 LenY= 15096789854 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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6.03381 6.94480 6.94814 6.95495 6.95979 6.96616 6.97560 6.97848 6.98074 6.99378 7.00004 7.00935 7.01589 7.01903 7.02313 7.03250 7.04235 7.04876 7.05829 7.06223 7.06965 7.07756 7.08985 7.09930 7.10381 7.10946 7.13967 7.15196 7.15834 7.18531 7.21060 14.35482 14.36140 14.36928 14.37542 14.37898 14.37981 14.38128 14.38555 14.38670 14.39181 14.39406 14.39725 14.39766 14.39999 14.40616 14.40749 14.41236 14.41526 14.41875 14.42054 14.42375 14.42919 14.43424 14.43885 14.44540 14.45516 14.45925 14.46166 14.46914 14.47000 14.47886 14.48014 14.48320 14.48694 14.49391 14.49521 14.49880 14.50529 14.52126 14.52783 14.53468 14.53899 14.55087 14.55782 14.64145 14.66527 14.67290 14.68047 14.68268 14.68495 14.68779 14.69793 14.70282 14.70493 14.70727 14.71243 14.72136 14.73805 14.74260 14.85893 15.05141 15.05682 15.06114 15.06357 15.06497 15.06868 15.07219 15.07520 15.07837 15.08112 15.08304 15.08482 15.09221 15.09629 15.09863 50.01143 50.01868 50.02161 50.03474 50.03577 50.05045 50.05237 50.06462 50.06871 50.07683 50.08229 50.10154 50.10811 50.11596 50.18974 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 -0.774940 0.441965 0.475180 -0.749449 0.302216 -0.857372 0.366413 0.452565 0.466131 -0.843955 0.398415 -0.769772 0.300510 -0.762381 0.320716 0.440905 -0.854602 0.357610 0.512448 -0.759677 0.455005 0.322071 -0.789504 0.383926 0.385701 -0.794597 0.413603 0.390967 -0.865462 0.461516 0.427122 -0.904735 0.418553 0.459863 -0.942771 0.505800 0.438653 -0.777123 0.476550 0.308419 -0.863852 0.394586 0.474789 0.470143 0.287853 -0.00000 -4.3201 3.3419 2.2383 5.9027 -118.7719 -109.2223 -88.7859 15.0048 7.7492 -7.7226 -13.1785 -3.6290 16.8075 15.0048 7.7492 -7.7226 -94.5402 -78.3919 62.2043 -55.5910 26.6096 -35.7449 12.7022 76.6354 -4.1092 -54.9415 -3278.6912 -2571.4814 -1031.9480 314.2152 94.5785 128.3205 -30.4932 102.5292 -114.7299 -1077.5059 -663.8091 -561.7126 16.3425 -36.6817 -61.4960 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HORCAJUELO LAMSABHI 18-Jul-2024 0 Single Point 15-agua/ CONF157 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2685397 RMSD=7.023e-09 Dipole=-1.3299414,1.4835889,-1.1930053 Quadrupole=-2.7854328,-6.3823223,9.1677551,9.9175208,-6.8061857,10.4580889 PG=C01 [X(H30O15)] 0 -0.4757638886 -4.1188021683 2.0906286016 0 -0.9298604205 3.2780579817 -0.0951847635 0 1.2840260055 3.0542271768 0.3988858778 0 3.5361486967 0.569185023 -0.6382533814 0 4.4763700696 0.7036505477 -0.8094711681 0 1.8861645699 1.9969652329 -2.3050867703 0 1.6301946789 2.7314644888 -1.715041027 0 3.053457246 1.0937397635 -1.3214709778 0 1.1668453077 1.3417409696 -2.1570834063 0 -1.8805081389 3.0645531237 0.0121787043 0 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