Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 14H2O CONF446 water EM64L-G16RevC.01 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 42 70 70 476 (5D, 7F) 6-311+G(d,p) 120 120 C1[X(H28O14)] C1[X(H28O14)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 223.99160000000003 0 1 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;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;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1571,-.5045,-3.2438;-1.2694,-.9909,2.2918;1.8667,-1.7611,1.4011;-.7352,-2.7758,-2.1711;.0016,-3.044,-1.6116;-1.0936,.6699,2.9087;-1.628,.8857,3.6794;-1.4097,-2.4371,-1.5398;-1.4165,1.2602,2.1861;-1.2729,-1.885,1.8947;-.3584,-1.9997,1.5488;1.1929,-2.0977,.7856;1.1339,-1.3781,.1258;3.1301,-.5335,2.1409;3.7201,-.6774,2.887;2.5704,.2493,2.3799;-3.1123,.9038,-.965;-2.6685,1.0714,-1.8241;-2.9339,-.0381,-.7669;4.0901,.0813,-.3683;4.2909,1.0221,-.343;3.8648,-.1419,.5592;-2.5342,-1.7328,-.406;-3.3283,-2.2732,-.3383;-2.0949,-1.7867,.4893;.9189,2.6118,.2095;1.0774,1.7653,-.2565;-.0396,2.5996,.388;-1.7899,2.2542,.8552;-2.3398,3.0035,1.1048;-2.3049,1.7551,.1596;1.5814,1.5694,2.6921;1.4358,2.002,1.8232;.7003,1.2163,2.9113;1.3754,.1276,-.8853;2.3544,.0973,-.8835;1.074,-.055,-1.7989;-1.8608,1.3448,-3.3722;-2.4924,1.019,-4.0206;.6605,-.7003,-4.0406;-1.1399,.6811,-3.3741;-.1827,-1.3753,-2.9127; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6520752/Gau-232651.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6520752/" chk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF446/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 14H2O CONF446 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 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 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 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 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 (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 1 1 1 1 2 2 3 3 4 4 4 6 6 6 8 9 10 10 11 12 13 14 14 14 16 17 17 17 18 19 20 20 20 23 23 26 26 26 27 28 29 29 32 32 35 35 38 38 37 40 41 42 6 10 12 14 5 8 42 7 9 34 23 29 11 25 12 13 35 15 16 22 32 18 19 31 38 23 21 22 36 24 25 27 28 33 35 29 30 31 33 34 36 37 39 41 1.7693 0.9627 1.7621 0.9916 1.7804 0.9783 0.9727 1.9105 0.9632 0.984 1.6783 0.9623 0.9873 1.8753 1.7454 1.7026 0.9844 1.6311 1.7317 0.978 1.8297 0.962 0.9916 1.7874 1.6788 0.9813 0.9789 1.6252 1.7674 1.7782 0.9624 0.9803 1.8106 0.9629 0.9987 0.9793 0.975 1.8009 1.7794 1.8443 0.9624 0.9991 0.9815 0.9742 0.9794 0.9792 0.9621 0.9799 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 37 37 37 40 40 41 12 5 5 8 2 2 2 7 7 9 2 2 11 3 3 11 3 3 3 15 15 16 18 18 19 21 21 22 8 8 8 19 19 24 27 27 28 9 9 9 28 28 30 16 16 33 13 13 13 27 27 36 20 18 18 39 1 1 1 1 1 1 3 4 4 4 6 6 6 6 6 6 10 10 10 12 12 12 14 14 14 14 14 14 17 17 17 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 29 29 29 32 32 32 35 35 35 35 35 35 36 38 38 38 40 41 42 41 42 42 14 8 42 42 7 9 34 9 34 34 11 25 25 11 13 13 15 16 22 16 22 22 19 31 31 22 36 36 19 24 25 24 25 25 28 33 33 28 30 31 30 31 31 33 34 34 27 36 37 36 37 37 35 39 41 41 117.1683 105.7208 97.354 117.4219 106.0767 111.3079 157.7313 104.3301 103.7197 102.8176 115.5871 105.7759 111.5128 105.6886 117.6924 98.0289 104.2286 107.244 99.9274 108.7901 102.3607 101.6347 127.5711 103.1397 94.0091 106.0979 117.8398 105.8066 105.0155 106.9555 105.8737 104.2223 101.4709 92.9158 113.4231 110.5213 106.0915 111.3296 109.4053 105.6352 103.6169 95.0068 96.5383 95.6937 112.1555 111.4526 117.5261 113.981 105.9592 105.6268 106.8414 102.9889 122.6859 96.0515 108.7542 101.2584 116.7286 107.6723 163.5307 103.765 103.4824 104.6117 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 6 4 6 10 12 14 17 17 14 10 26 26 17 26 6 1 1 1 6 4 6 10 12 14 17 17 14 10 26 26 17 26 6 1 1 1 2 8 9 11 13 16 18 19 22 25 27 28 31 33 34 37 41 42 2 8 9 11 13 16 18 19 22 25 27 28 31 33 34 37 41 42 10 23 29 12 35 32 38 23 20 23 35 29 29 32 32 35 38 4 10 23 29 12 35 32 38 23 20 23 35 29 29 32 32 35 38 4 1 3 4 4 2 1 3 1 4 5 2 1 2 2 1 5 2 3 1 3 4 4 2 1 3 1 4 5 2 1 2 2 1 5 2 3 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 175.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.4457 176.6426 175.2845 183.0723 176.5364 179.3846 178.1766 170.5658 176.052 173.9672 176.4396 178.4717 170.1512 168.3484 171.516 175.8058 174.0746 175.5511 176.7165 186.0207 175.3538 165.4491 180.11 179.2441 178.2806 174.3497 181.4591 184.973 169.5053 179.081 181.0515 172.2922 192.1345 178.7779 176.7042 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 37 37 40 40 41 41 40 40 40 41 41 41 42 42 42 37 37 40 40 42 42 5 5 5 42 42 42 7 7 9 9 34 34 14 14 12 12 12 2 2 2 7 7 7 34 34 34 2 2 7 7 9 9 2 2 25 25 2 2 2 11 11 11 3 3 3 11 11 11 3 3 15 15 16 16 3 3 15 15 22 22 18 18 18 31 31 31 18 18 18 19 19 19 19 19 31 31 21 22 27 27 27 33 33 33 27 27 28 28 28 28 28 33 33 33 13 27 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 6 6 6 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 35 35 35 4 4 4 4 4 4 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 23 23 23 23 23 23 10 10 10 10 10 10 12 12 14 14 14 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 12 12 12 12 23 23 23 23 23 23 35 35 35 35 35 35 20 20 20 20 20 20 32 32 32 32 32 32 23 23 23 23 23 23 29 29 29 29 29 29 38 38 38 38 36 36 29 29 29 29 29 29 32 32 32 32 35 35 35 35 35 35 36 36 36 5 8 5 8 5 8 13 27 36 13 27 36 13 27 36 18 39 18 39 18 39 19 24 25 19 24 25 11 25 11 25 11 25 11 13 15 16 22 28 30 31 28 30 31 28 30 31 16 33 16 33 16 33 3 13 3 13 8 19 24 8 19 24 27 36 37 27 36 37 21 36 21 36 21 36 33 34 33 34 33 34 8 24 25 8 24 25 9 28 30 9 28 30 39 41 39 41 35 35 9 30 31 9 30 31 16 34 16 34 13 36 37 13 36 37 20 20 20 -33.464 74.1101 87.0221 -165.4038 -141.7674 -34.1933 -106.7707 115.9255 -3.1434 117.9547 -19.3491 -138.418 4.9112 -132.3926 108.5385 -59.2163 -167.3494 167.9197 59.7866 44.6189 -63.5142 121.2065 -112.5548 1.9602 14.1382 140.3769 -105.1081 -148.3216 107.8742 94.2062 -9.5981 -10.2829 -114.0871 -104.0858 2.9303 -175.8153 61.581 -45.6822 -99.887 137.874 17.6143 135.3023 13.0632 -107.1965 13.7987 -108.4404 131.3 -13.9183 94.0242 126.8659 -125.1916 -122.4015 -14.459 44.0435 -62.9163 153.5324 46.5726 127.0938 5.5473 -115.8209 19.1831 -102.3634 136.2684 -57.9154 46.6226 156.9105 52.7263 157.2643 -92.4479 143.1142 42.3561 -79.992 179.2499 39.2603 -61.4978 -77.3021 31.3259 146.3151 -105.0568 19.9816 128.6096 6.5503 -119.1627 124.1858 -105.7024 128.5846 11.9331 -130.5649 -24.3392 106.9799 -19.2325 86.9932 -141.6876 82.1337 -26.76 -165.837 85.2692 -87.4509 17.6994 79.803 -162.5051 -34.9184 -15.5189 102.173 -130.2403 23.6211 -86.102 127.5409 17.8178 -65.2034 -168.9702 73.3481 31.5493 -72.2175 170.1008 -60.4419 64.645 -172.3489 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 490 A 476 A 728 490 1282.7708017063 42 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= 476 RedAO= T EigKep= 1.72D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Berny optimization. local minimum Step number 52 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00053 0.00088 0.00102 0.00231 0.00263 0.00311 0.00340 0.00399 0.00413 0.00453 0.00517 0.00566 0.00728 0.00779 0.00842 0.00887 0.00967 0.01029 0.01106 0.01223 0.01300 0.01491 0.01663 0.01737 0.01767 0.02078 0.02132 0.02443 0.02599 0.02642 0.02813 0.02899 0.03044 0.03286 0.03308 0.03532 0.03608 0.03658 0.03907 0.03994 0.04167 0.04294 0.04335 0.04416 0.04474 0.04524 0.04670 0.04692 0.04755 0.04821 0.04985 0.05166 0.05221 0.05262 0.05375 0.05526 0.05595 0.05694 0.05834 0.05843 0.05988 0.06042 0.06138 0.06246 0.06361 0.06436 0.06501 0.06698 0.06702 0.06750 0.06822 0.06916 0.07086 0.07155 0.07274 0.07300 0.07563 0.07686 0.07871 0.08104 0.08129 0.08199 0.08394 0.08636 0.08724 0.09126 0.09826 0.10039 0.10195 0.11082 0.12888 0.14535 0.38475 0.40362 0.42547 0.44428 0.44985 0.45535 0.46703 0.47417 0.47704 0.48210 0.48646 0.48866 0.49073 0.50295 0.50342 0.50425 0.51026 0.51222 0.51564 0.53459 0.54863 0.54889 0.54973 0.54994 0.55035 0.55094 0.56624 0.61182 -1.15320101e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 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 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1.85770 2.10267 1.87163 1.84010 1.90208 1.91351 1.83687 1.93601 1.70012 1.93908 2.05983 1.67446 2.04187 1.83867 1.85289 1.82969 1.71343 1.70270 1.64036 2.03705 1.98219 2.05388 1.89231 1.85393 1.87488 1.96460 1.79726 1.88550 1.61947 1.73917 1.90072 2.30564 1.88312 2.86414 1.89730 1.85826 1.83545 3.05354 2.96054 3.00977 3.07522 3.27196 3.03957 3.14709 3.11810 2.97154 2.97657 3.06474 3.12323 3.11493 2.98353 2.96113 2.89874 3.04464 3.01716 3.08126 3.10072 3.25258 3.11754 3.06508 3.17081 3.17065 3.08892 3.09917 3.20259 3.29940 3.02803 3.10474 3.19502 2.96842 3.34442 3.07010 3.05402 -0.30051 1.56284 1.96034 -2.45949 -1.89804 -0.03469 -1.95230 2.33098 -0.31893 2.09012 0.09021 -2.55970 0.08087 -1.91904 1.71424 -1.35470 2.90202 2.67930 0.65284 0.38492 -1.64154 1.66478 -2.14556 -0.21131 -0.14972 2.32313 -2.02581 -2.71119 1.75288 1.49540 -0.32372 -0.31882 -2.13794 -1.65380 0.36010 2.91577 0.80104 -1.07249 -1.65671 2.47516 0.27250 2.39266 0.24135 -1.96131 0.14696 -2.00435 2.07617 -0.28503 1.65763 2.13514 -2.20539 -2.14539 -0.20272 1.02187 -0.92664 3.02178 1.07326 2.30293 0.34919 -1.87843 0.41401 -1.53973 2.51584 -1.28560 0.63610 2.52380 0.71111 2.63280 -1.76268 2.72840 0.75722 -1.14303 -3.11421 1.01516 -0.95602 -1.23633 0.71045 2.63076 -1.70564 0.35174 2.29853 0.24804 -2.20019 2.03137 -1.77957 2.05539 0.00376 -2.16145 -0.38009 1.84603 -0.16528 1.61608 -2.44098 1.64974 -0.32515 -2.57937 1.72893 -1.86602 0.04490 1.60669 -2.54069 -0.41216 -0.12743 2.00837 -2.14628 0.36337 -1.67595 2.20755 0.16823 -1.10486 -2.81267 1.02937 0.61397 -1.09384 2.74820 -0.71200 1.21023 -2.47604 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.001197 0.000296 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.714485e-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 1 1 1 1 2 2 3 3 4 4 4 6 6 6 8 9 10 10 11 12 13 14 14 14 16 17 17 17 18 19 20 20 20 23 23 26 26 26 27 28 29 29 32 32 35 35 38 38 37 40 41 42 6 10 12 14 5 8 42 7 9 34 23 29 11 25 12 13 35 15 16 22 32 18 19 31 38 23 21 22 36 24 25 27 28 33 35 29 30 31 33 34 36 37 39 41 1.8201 0.9648 1.774 0.9893 1.8024 0.9799 0.9765 1.8815 0.9732 0.9805 1.7429 0.965 0.9858 1.8635 1.8324 1.7559 0.984 1.7137 1.7725 0.9833 1.8078 0.9648 0.9909 1.7964 1.7255 0.9824 0.9805 1.6976 1.7921 1.8016 0.965 0.9827 1.8075 0.9652 0.9922 0.9798 0.979 1.8179 1.7906 1.8305 0.9651 0.9934 0.9835 0.9779 0.9818 0.9787 0.9649 0.9824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 37 37 37 40 40 41 12 5 5 8 2 2 2 7 7 9 2 2 11 3 3 11 3 3 3 15 15 16 18 18 19 21 21 22 8 8 8 19 19 24 27 27 28 9 9 9 28 28 30 16 16 33 13 13 13 27 27 36 20 18 18 39 1 1 1 1 1 1 3 4 4 4 6 6 6 6 6 6 10 10 10 12 12 12 14 14 14 14 14 14 17 17 17 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 29 29 29 32 32 32 35 35 35 35 35 35 36 38 38 38 40 41 42 41 42 42 14 8 42 42 7 9 34 9 34 34 11 25 25 11 13 13 15 16 22 16 22 22 19 31 31 22 36 36 19 24 25 24 25 25 28 33 33 28 30 31 30 31 31 33 34 34 27 36 37 36 37 37 35 39 41 41 123.8946 89.4191 99.9898 119.9533 106.7038 115.173 155.3956 103.6644 101.4695 105.5875 118.7739 104.8329 101.6519 106.1511 122.0864 100.8372 104.6252 111.5834 98.8907 107.4611 103.1258 109.3113 131.0939 98.9535 89.3252 106.4352 120.4694 107.2287 105.4318 108.9683 109.6429 105.2493 110.9258 97.409 111.0788 118.0307 95.9644 116.9863 105.3421 106.1656 104.8306 98.1671 97.5625 93.9903 116.7109 113.5668 117.6772 108.4304 106.2193 107.426 112.5742 102.9759 108.0077 92.7876 99.6131 108.9057 132.1393 107.8963 164.1017 108.7133 106.4543 105.163 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 6 4 6 10 12 14 17 17 14 10 26 26 17 26 6 1 1 1 6 4 6 10 12 14 17 17 14 10 26 26 17 26 6 1 1 2 8 9 11 13 16 18 19 22 25 27 28 31 33 34 37 41 42 2 8 9 11 13 16 18 19 22 25 27 28 31 33 34 37 41 10 23 29 12 35 32 38 23 20 23 35 29 29 32 32 35 38 4 10 23 29 12 35 32 38 23 20 23 35 29 29 32 32 35 38 1 3 4 4 2 1 3 1 4 5 2 1 2 2 1 5 2 3 1 3 4 4 2 1 3 1 4 5 2 1 2 2 1 5 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 174.952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 169.6292 172.4547 176.2013 187.4639 174.1596 180.3156 178.6684 170.2541 170.5283 175.5953 178.9613 178.479 170.938 169.6666 166.1185 174.4552 172.8673 176.5464 177.6728 186.3534 178.6285 175.6325 181.6716 181.6581 176.971 177.5786 183.4924 189.0178 173.4921 177.8939 183.0512 170.0727 191.6198 175.8926 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 37 37 40 40 41 41 40 40 40 41 41 41 42 42 42 37 37 40 40 42 42 5 5 5 42 42 42 7 7 9 9 34 34 14 14 12 12 12 2 2 2 7 7 7 34 34 34 2 2 7 7 9 9 2 2 25 25 2 2 2 11 11 11 3 3 3 11 11 11 3 3 15 15 16 16 3 3 15 15 22 22 18 18 18 31 31 31 18 18 18 19 19 19 19 19 31 31 21 22 27 27 27 33 33 33 27 27 28 28 28 28 28 33 33 33 13 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 6 6 6 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 35 35 4 4 4 4 4 4 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 23 23 23 23 23 23 10 10 10 10 10 10 12 12 14 14 14 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 12 12 12 12 23 23 23 23 23 23 35 35 35 35 35 35 20 20 20 20 20 20 32 32 32 32 32 32 23 23 23 23 23 23 29 29 29 29 29 29 38 38 38 38 36 36 29 29 29 29 29 29 32 32 32 32 35 35 35 35 35 35 36 36 5 8 5 8 5 8 13 27 36 13 27 36 13 27 36 18 39 18 39 18 39 19 24 25 19 24 25 11 25 11 25 11 25 11 13 15 16 22 28 30 31 28 30 31 28 30 31 16 33 16 33 16 33 3 13 3 13 8 19 24 8 19 24 27 36 37 27 36 37 21 36 21 36 21 36 33 34 33 34 33 34 8 24 25 8 24 25 9 28 30 9 28 30 39 41 39 41 35 35 9 30 31 9 30 31 16 34 16 34 13 36 37 13 36 37 20 20 -17.2136 89.5398 112.3256 -140.9211 -108.7484 -1.995 -111.8873 133.5632 -18.3109 119.7397 5.1902 -146.6839 4.6288 -109.9207 98.2051 -77.6175 166.2716 153.5192 37.4083 22.0596 -94.0513 95.3678 -122.97 -12.1243 -8.5696 133.0925 -116.0618 -155.3726 100.4189 85.6393 -18.5692 -18.2966 -122.5051 -94.7337 20.6909 167.015 45.8526 -61.4852 -94.9236 141.8142 15.6246 137.067 13.8048 -112.3848 8.3985 -114.8637 118.9468 -16.3124 95.0018 122.3664 -126.3194 -122.8936 -11.5794 58.5973 -53.0654 173.1852 61.5225 131.9355 20.0141 -107.6174 23.7173 -88.2041 144.1644 -73.6869 36.4191 144.5767 40.7365 150.8425 -100.9999 156.3213 43.3782 -65.4752 -178.4183 58.1668 -54.7763 -70.8435 40.7073 150.715 -97.7342 20.1499 131.7007 14.2062 -126.057 116.4007 -101.9575 117.7793 0.2369 -123.8641 -21.7883 105.7604 -9.4913 92.5845 -139.8668 94.5149 -18.6306 -147.7921 99.0623 -106.8855 2.6072 92.0698 -145.5614 -23.6011 -7.2838 115.085 -122.9547 20.8072 -96.0492 126.4681 9.6116 -63.3101 -161.1548 58.9098 35.1776 -62.6671 157.3975 -40.8176 69.2931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0430395616 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 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;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;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1571,-.5045,-3.2438;-1.2694,-.9909,2.2918;1.8667,-1.7611,1.4011;-.7352,-2.7758,-2.1711;.0016,-3.044,-1.6116;-1.0936,.6699,2.9087;-1.628,.8857,3.6794;-1.4097,-2.4371,-1.5398;-1.4165,1.2602,2.1861;-1.2729,-1.885,1.8947;-.3584,-1.9997,1.5488;1.1929,-2.0977,.7856;1.1339,-1.3781,.1258;3.1301,-.5335,2.1409;3.7201,-.6774,2.887;2.5704,.2493,2.3799;-3.1123,.9038,-.965;-2.6685,1.0714,-1.8241;-2.9339,-.0381,-.7669;4.0901,.0813,-.3683;4.2909,1.0221,-.343;3.8648,-.1419,.5592;-2.5342,-1.7328,-.406;-3.3283,-2.2732,-.3383;-2.0949,-1.7867,.4893;.9189,2.6118,.2095;1.0774,1.7653,-.2565;-.0395,2.5996,.388;-1.7899,2.2542,.8552;-2.3398,3.0035,1.1048;-2.3049,1.7552,.1596;1.5814,1.5694,2.6921;1.4358,2.002,1.8232;.7003,1.2163,2.9113;1.3754,.1276,-.8853;2.3543,.0973,-.8835;1.074,-.055,-1.7989;-1.8608,1.3448,-3.3722;-2.4924,1.019,-4.0206;.6605,-.7003,-4.0406;-1.1399,.6811,-3.3741;-.1827,-1.3753,-2.9127; 0.000000 5.737032 0.000000 5.106537 3.349846 0.000000 2.665673 4.836209 4.534384 0.000000 3.022815 4.589927 3.768483 0.963223 0.000000 6.387180 1.780366 4.116571 6.148673 5.952000 0.000000 7.283478 2.361296 4.940568 6.959349 6.789220 0.962344 0.000000 3.015475 4.097858 4.454307 0.983964 1.537904 5.435315 6.191033 0.000000 5.922339 2.258385 4.530354 5.978268 5.912764 0.987320 1.553949 5.249094 0.000000 5.509527 0.978286 3.180602 4.196914 3.906723 2.754570 3.314781 3.481360 3.161929 0.000000 5.046833 1.549055 2.242766 3.818694 3.347951 3.084927 3.804863 3.291849 3.486125 0.984433 0.000000 4.454997 3.091324 0.972725 3.594401 2.839301 4.170767 5.023168 3.506591 4.477282 2.712121 1.731671 0.000000 3.615447 3.258372 1.519889 3.274606 2.660106 4.111049 5.037955 3.219544 4.208372 3.029630 2.153686 0.978040 0.000000 6.150946 4.425739 1.910550 6.209823 5.492879 4.458449 5.198172 6.146596 4.887882 4.612301 3.830137 2.834794 2.959508 0.000000 7.093063 5.034614 2.610976 7.059594 6.298110 4.998798 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0.3357883 0.2797478 0.2412443 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= 485 485 485 485 485 MxSgAt= 42 MxSgA2= 42. 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= 476 RedAO= T EigKep= 1.69D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 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= 487 487 487 487 487 MxSgAt= 42 MxSgA2= 42. 1 -8.63405556e-01 4.11733327e-01 3.70584388e-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 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 1 1 -0.000404964 0.001838166 0.000184072 0.000204713 0.002530977 0.001635760 0.002584550 0.001479245 0.001670993 -0.000743203 -0.001067806 -0.001894715 0.002423434 -0.001295541 0.001669469 0.002290760 -0.001617032 0.000331004 -0.001442505 0.000363579 0.002568929 -0.001613602 0.000695716 0.001686591 -0.000248608 0.001316408 -0.001168995 -0.001346976 -0.002423975 0.001356100 0.001848742 -0.000425448 -0.000470380 -0.001102411 -0.003350078 -0.000070220 0.000407638 0.002266463 -0.002427326 0.000138505 -0.002597081 -0.002302521 0.001725645 -0.000623056 0.002140520 -0.000574191 0.000867943 0.000675521 -0.002201535 0.001184207 0.000041372 0.000593306 0.000355826 -0.001827284 0.000367595 -0.002921148 0.000558227 0.000290564 -0.001502626 -0.001920299 0.001626623 0.002979752 -0.000722680 -0.001225441 -0.001081433 0.002769502 -0.000091516 0.000964493 -0.001635889 -0.002441291 -0.001409773 -0.000129152 -0.000146582 -0.000176624 0.000037177 0.002042942 0.002751908 0.000317688 0.000414427 -0.002645290 -0.001546190 -0.003275039 -0.000061825 0.000769934 0.001691001 0.000061953 -0.000088186 -0.001424920 0.002479744 0.000759971 0.000262062 0.000520988 0.000318237 0.002152588 0.000975970 0.001590576 -0.000139887 0.001163407 -0.001802507 -0.003501074 -0.001170354 0.000895933 -0.001040766 0.000245523 0.001306263 0.001410076 -0.000291922 -0.000187820 -0.000850098 -0.000084682 -0.001377919 -0.000483627 0.002826921 0.001409411 -0.002203406 -0.000403628 -0.002544668 0.001299460 -0.000192856 -0.002346739 0.002748711 -0.002100770 -0.000099780 -0.000021699 -0.000426238 -0.000129983 0.003501074 0.001553720 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1070.74246384482 -1070.74246472831 -0.000000883485 -1070.74246473041 -0.000000002098 -1070.74246473816 -0.000000007751 -1070.74246473847 -0.000000000316 -1070.74246474 5 1.067094596918e+03 -5.095648358715e+03 1.676284531897e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 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) PT49892.100S Tue Nov 5 09:34:37 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 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 H H -0.785478 0.417867 0.384232 -0.706307 0.313282 -0.759931 0.336655 0.409230 0.441136 -0.843255 0.417892 -0.757501 0.359822 -0.787050 0.346467 0.413756 -0.814099 0.420634 0.398270 -0.724644 0.312579 0.419815 -0.795382 0.328935 0.476568 -0.749873 0.376040 0.379112 -0.811951 0.330652 0.468024 -0.730604 0.367551 0.357962 -0.884632 0.430391 0.472864 -0.762029 0.319933 0.336360 0.438414 0.438295 -0.00000 -19.12959 -19.12883 -19.12732 -19.12716 -19.12664 -19.12346 -19.12275 -19.11919 -19.11857 -19.11792 -19.11295 -19.11122 -19.11010 -19.10918 -1.02868 -1.02422 -1.02218 -1.01893 -1.01399 -1.01211 -1.00929 -1.00804 -1.00541 -1.00096 -0.99532 -0.99256 -0.98874 -0.98704 -0.54774 -0.54186 -0.54069 -0.53909 -0.53507 -0.53428 -0.53146 -0.53122 -0.52871 -0.52526 -0.52144 -0.51984 -0.51875 -0.51465 -0.44019 -0.43623 -0.43279 -0.42353 -0.41898 -0.40849 -0.40422 -0.39863 -0.39314 -0.39027 -0.38026 -0.37926 -0.37552 -0.36182 -0.33073 -0.32966 -0.32766 -0.32663 -0.32407 -0.32339 -0.32242 -0.32129 -0.31972 -0.31731 -0.31565 -0.31531 -0.31468 -0.31006 -0.00090 0.02797 0.03104 0.04269 0.05967 0.06324 0.07282 0.08000 0.08081 0.09286 0.10556 0.10842 0.11279 0.11500 0.11766 0.12220 0.12457 0.13307 0.13688 0.14227 0.14989 0.15505 0.16386 0.16406 0.17198 0.17274 0.17419 0.18237 0.18525 0.18824 0.18955 0.19660 0.20009 0.20267 0.20646 0.21107 0.21489 0.22597 0.22775 0.23080 0.23730 0.24208 0.24475 0.24779 0.24971 0.25338 0.25652 0.25973 0.26199 0.26505 0.26820 0.27077 0.27527 0.27911 0.28304 0.28800 0.29013 0.29389 0.29541 0.29610 0.30090 0.30602 0.30819 0.31110 0.31791 0.32642 0.32782 0.34656 0.35522 0.35633 0.35933 0.37970 0.39731 0.41193 0.42987 0.43918 0.45865 0.46176 0.46705 0.47314 0.48541 0.50015 0.51123 0.51693 0.51883 0.53382 0.54038 0.54925 0.55460 0.56339 0.56666 0.57596 0.57883 0.58512 0.59135 0.59742 0.60204 0.60861 0.61676 0.62263 0.63962 0.64119 0.64758 0.65294 0.66282 0.67610 0.68238 0.68504 0.68623 0.69538 0.70078 0.70592 0.94465 0.95596 0.96122 0.97093 0.97467 0.98479 0.98870 0.99647 1.00313 1.00337 1.01325 1.01498 1.02690 1.03057 1.03436 1.03851 1.04189 1.05555 1.05630 1.06505 1.06886 1.07017 1.08045 1.08387 1.08710 1.09378 1.09493 1.10406 1.11214 1.11276 1.11774 1.12178 1.12436 1.12996 1.14506 1.15027 1.15379 1.16417 1.16638 1.17752 1.18233 1.20068 1.24915 1.25387 1.25710 1.27284 1.28059 1.28832 1.29181 1.30239 1.30637 1.31376 1.31564 1.31685 1.31723 1.32914 1.33630 1.34381 1.35283 1.35922 1.36496 1.37705 1.37815 1.38664 1.39450 1.39814 1.40944 1.41913 1.43026 1.44053 1.45408 1.45883 1.46837 1.48675 1.49140 1.49960 1.51262 1.51883 1.53435 1.53867 1.54169 1.56091 1.56582 1.57320 1.57958 1.60123 1.60553 1.61195 1.62848 1.63351 1.64309 1.65033 1.65788 1.67948 1.68739 1.69545 1.70443 1.72086 1.72434 1.73969 1.74674 1.75571 1.77399 1.78563 1.78901 1.80058 1.81622 1.82256 1.83674 1.84606 1.87170 1.89428 2.03305 2.03465 2.03953 2.04129 2.04686 2.04982 2.05701 2.20715 2.22100 2.23684 2.25648 2.27767 2.27871 2.29226 2.30476 2.30946 2.32101 2.33106 2.33693 2.35145 2.36617 2.37616 2.39746 2.41546 2.43871 2.44741 2.47142 2.50056 2.54191 2.55378 2.57516 2.57972 2.59805 2.59963 2.61201 2.67182 2.68015 2.68816 2.70292 2.71159 2.72030 2.73307 2.73527 2.75035 2.75949 2.76349 2.78568 2.79284 2.80968 2.81581 2.82607 2.83969 2.84248 2.86710 2.87166 2.90097 3.06463 3.07746 3.08063 3.09044 3.09452 3.09819 3.10186 3.10208 3.10592 3.10845 3.11956 3.12121 3.12454 3.13205 3.13692 3.14301 3.14916 3.15178 3.15553 3.15842 3.16348 3.16846 3.18062 3.18644 3.19135 3.19669 3.19854 3.22523 3.29481 3.30007 3.30326 3.30365 3.31029 3.32530 3.32681 3.33552 3.34730 3.34926 3.35897 3.36712 3.38326 3.40894 3.68119 3.69034 3.69735 3.70626 3.70986 3.72421 3.72605 3.73193 3.74080 3.74949 3.75467 3.76405 3.77265 3.82159 3.90430 3.90556 3.91678 3.92101 3.92488 3.93192 3.93539 3.94543 3.94738 3.95933 3.96273 3.97648 4.00047 4.02812 5.00238 5.00700 5.01517 5.02336 5.02893 5.02919 5.03786 5.04807 5.05025 5.05154 5.06947 5.07361 5.08866 5.14123 5.37217 5.39181 5.40403 5.41028 5.43134 5.44276 5.45099 5.46563 5.47792 5.48246 5.49369 5.51520 5.52011 5.55164 5.65992 5.66036 5.66248 5.66924 5.67392 5.67930 5.68263 5.71105 5.71724 5.73466 5.74179 5.75114 5.76581 5.77804 49.88131 49.88723 49.89773 49.90836 49.91848 49.92285 49.92778 49.92975 49.93432 49.94642 49.95269 49.95593 49.96554 49.97836 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 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 H H -0.773451 0.412199 0.410606 -0.702938 0.346796 -0.747208 0.342356 0.367118 0.413294 -0.815801 0.408291 -0.803575 0.371016 -0.773831 0.352927 0.406856 -0.807141 0.409907 0.401658 -0.733744 0.319085 0.417083 -0.759277 0.337217 0.424229 -0.775712 0.382270 0.398188 -0.783947 0.337407 0.442858 -0.734569 0.367928 0.364076 -0.852111 0.430905 0.438179 -0.761508 0.326948 0.344753 0.430595 0.420066 -0.00000 -6.35222394e-01 5.15832490e-01 2.48728325e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6146 1.3111 0.6322 2.1738 -75.2421 -69.7487 -112.9672 2.6313 5.2853 9.0187 10.7439 16.2373 -26.9812 2.6313 5.2853 9.0187 15.4468 84.1652 2.6518 -43.0240 -62.4391 26.6722 -12.7448 12.6489 -44.2779 -5.2575 -2155.9484 -1472.9967 -1720.6202 -8.0176 131.2781 231.5883 41.4748 2.9275 13.8060 -807.5789 -562.2473 -562.5540 197.0829 54.0008 -126.5756 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1070.7424647 9.043E-9 1.159E-5 7.3352161,-20.9137428,13.5785267,-3.3930782,-1.3611424,4.3642941 C01 [X(H28O14)] -0.8432651 -0.1208631 0.0758458 -0.000016283 0.000017014 0.000005050 -0.000010893 0.000011428 0.000009202 -0.000021582 0.000001071 -0.000011942 -0.000008088 -0.000003311 -0.000017711 0.000010211 0.000001569 0.000013517 0.000023987 0.000006359 -0.000008167 0.000001474 -0.000007770 0.000005015 -0.000010457 0.000000299 0.000019385 0.000003117 -0.000002740 0.000006239 0.000005070 -0.000012551 -0.000018506 -0.000008105 0.000006487 0.000011174 0.000039070 -0.000011057 -0.000005600 -0.000017950 0.000003261 0.000003539 0.000023298 0.000010626 -0.000000042 -0.000002226 -0.000012173 -0.000001241 -0.000002832 -0.000000215 -0.000001771 0.000003388 0.000028539 -0.000004586 -0.000007797 -0.000003263 -0.000003793 0.000004398 -0.000024438 0.000021799 0.000005675 -0.000015678 -0.000019288 0.000002610 -0.000003454 0.000001532 -0.000006968 0.000001668 -0.000013762 -0.000022121 0.000022868 -0.000028110 -0.000002964 -0.000003272 0.000005565 0.000020723 0.000001225 0.000020915 0.000004707 -0.000007561 0.000001880 -0.000007631 0.000003961 -0.000004928 0.000009407 0.000002274 0.000002163 -0.000011555 0.000004015 0.000004499 0.000004393 0.000004407 0.000005086 0.000004348 -0.000006527 0.000002305 0.000019929 -0.000006897 0.000005532 -0.000004132 0.000009852 -0.000018725 -0.000008800 0.000001864 0.000008383 0.000002813 -0.000027898 0.000014920 -0.000000389 0.000021653 0.000005316 -0.000003396 0.000004499 -0.000019314 0.000000474 0.000002403 0.000008471 -0.000012102 -0.000000604 0.000001236 -0.000003752 -0.000007181 -0.000003031 0.000004471 0.000003537 0.000000875 -0.000003541 -0.000014292 -0.000003083 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;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;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2404,-.7887,-3.3285;-1.2802,-.9375,2.327;1.8472,-1.6748,1.0411;-.5199,-2.8432,-1.7073;.1207,-2.7162,-.9858;-1.1925,.6988,3.0775;-1.7041,.8709,3.8775;-1.369,-2.5447,-1.3184;-1.5447,1.3111,2.3898;-1.2514,-1.7978,1.8586;-.3894,-1.7935,1.384;1.1002,-1.793,.4234;1.133,-.9777,-.1253;3.1434,-.6957,1.9906;3.7109,-.9453,2.7298;2.5704,.0449,2.3147;-3.0601,.8787,-1.003;-2.5254,1.0128,-1.8161;-2.9868,-.0772,-.7972;4.0992,.0732,-.4922;4.5855,.9033,-.4171;3.8595,-.1702,.4292;-2.7601,-1.814,-.3758;-3.5582,-2.3446,-.2606;-2.2999,-1.813,.5031;.7604,2.6565,.3519;.9464,1.924,-.2716;-.1986,2.5905,.5372;-1.9468,2.2971,.9936;-2.5039,3.0687,1.1534;-2.3817,1.7879,.2598;1.5246,1.3608,2.7047;1.3535,1.8575,1.8733;.6316,1.0645,2.9711;1.4479,.4609,-1.1739;2.4218,.3606,-1.1013;1.1716,.0961,-2.039;-1.5419,1.3076,-3.2849;-2.1174,1.2584,-4.0578;.6318,-1.1113,-4.1492;-.932,.5421,-3.3695;-.0456,-1.5859,-2.8172; Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 14H2O CONF446 water EM64L-G16RevC.01 120 C1[X(H28O14)] 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 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;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;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2404,-.7887,-3.3285;-1.2802,-.9375,2.327;1.8472,-1.6748,1.0411;-.5199,-2.8432,-1.7073;.1207,-2.7162,-.9858;-1.1925,.6988,3.0775;-1.7041,.8709,3.8775;-1.369,-2.5447,-1.3184;-1.5447,1.3111,2.3898;-1.2514,-1.7978,1.8586;-.3894,-1.7935,1.384;1.1002,-1.793,.4234;1.133,-.9777,-.1253;3.1434,-.6957,1.9906;3.7109,-.9453,2.7298;2.5704,.0449,2.3147;-3.0601,.8787,-1.003;-2.5254,1.0128,-1.8161;-2.9868,-.0772,-.7972;4.0992,.0732,-.4922;4.5855,.9033,-.4171;3.8595,-.1702,.4292;-2.7601,-1.814,-.3758;-3.5582,-2.3446,-.2606;-2.2999,-1.813,.5031;.7604,2.6565,.3519;.9464,1.924,-.2716;-.1986,2.5905,.5372;-1.9468,2.2971,.9936;-2.5039,3.0687,1.1534;-2.3817,1.7879,.2598;1.5246,1.3608,2.7047;1.3535,1.8575,1.8733;.6316,1.0645,2.9711;1.4479,.4609,-1.1739;2.4218,.3606,-1.1013;1.1716,.0961,-2.039;-1.5419,1.3076,-3.2849;-2.1174,1.2584,-4.0578;.6318,-1.1113,-4.1492;-.932,.5421,-3.3695;-.0456,-1.5859,-2.8172; Optimization 14H2O CONF446 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 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 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 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 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 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF446/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 1 2 2 3 3 4 4 4 6 6 6 8 9 10 10 11 12 13 14 14 14 16 17 17 17 18 19 20 20 20 23 23 26 26 26 27 28 29 29 32 32 35 35 38 38 37 40 41 42 6 10 12 14 5 8 42 7 9 34 23 29 11 25 12 13 35 15 16 22 32 18 19 31 38 23 21 22 36 24 25 27 28 33 35 29 30 31 33 34 36 37 39 41 1.8201 0.9648 1.774 0.9893 1.8024 0.9799 0.9765 1.8815 0.9732 0.9805 1.7429 0.965 0.9858 1.8635 1.8324 1.7559 0.984 1.7137 1.7725 0.9833 1.8078 0.9648 0.9909 1.7964 1.7255 0.9824 0.9805 1.6976 1.7921 1.8016 0.965 0.9827 1.8075 0.9652 0.9922 0.9798 0.979 1.8179 1.7906 1.8305 0.9651 0.9934 0.9835 0.9779 0.9818 0.9787 0.9649 0.9824 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 37 37 37 40 40 41 12 5 5 8 2 2 2 7 7 9 2 2 11 3 3 11 3 3 3 15 15 16 18 18 19 21 21 22 8 8 8 19 19 24 27 27 28 9 9 9 28 28 30 16 16 33 13 13 13 27 27 36 20 18 18 39 1 1 1 1 1 1 3 4 4 4 6 6 6 6 6 6 10 10 10 12 12 12 14 14 14 14 14 14 17 17 17 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 29 29 29 32 32 32 35 35 35 35 35 35 36 38 38 38 40 41 42 41 42 42 14 8 42 42 7 9 34 9 34 34 11 25 25 11 13 13 15 16 22 16 22 22 19 31 31 22 36 36 19 24 25 24 25 25 28 33 33 28 30 31 30 31 31 33 34 34 27 36 37 36 37 37 35 39 41 41 123.8946 89.4191 99.9898 119.9533 106.7038 115.173 155.3956 103.6644 101.4695 105.5875 118.7739 104.8329 101.6519 106.1511 122.0864 100.8372 104.6252 111.5834 98.8907 107.4611 103.1258 109.3113 131.0939 98.9535 89.3252 106.4352 120.4694 107.2287 105.4318 108.9683 109.6429 105.2493 110.9258 97.409 111.0788 118.0307 95.9644 116.9863 105.3421 106.1656 104.8306 98.1671 97.5625 93.9903 116.7109 113.5668 117.6772 108.4304 106.2193 107.426 112.5742 102.9759 108.0077 92.7876 99.6131 108.9057 132.1393 107.8963 164.1017 108.7133 106.4543 105.163 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 6 4 6 10 12 14 17 17 14 10 26 26 17 26 6 1 1 1 6 4 6 10 12 14 17 17 14 10 26 26 17 26 6 1 1 1 2 8 9 11 13 16 18 19 22 25 27 28 31 33 34 37 41 42 2 8 9 11 13 16 18 19 22 25 27 28 31 33 34 37 41 42 10 23 29 12 35 32 38 23 20 23 35 29 29 32 32 35 38 4 10 23 29 12 35 32 38 23 20 23 35 29 29 32 32 35 38 4 1 3 4 4 2 1 3 1 4 5 2 1 2 2 1 5 2 3 1 3 4 4 2 1 3 1 4 5 2 1 2 2 1 5 2 3 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 174.952 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 169.6292 172.4547 176.2013 187.4639 174.1596 180.3156 178.6684 170.2541 170.5283 175.5953 178.9613 178.479 170.938 169.6666 166.1185 174.4552 172.8673 176.5464 177.6728 186.3534 178.6285 175.6325 181.6716 181.6581 176.971 177.5786 183.4924 189.0178 173.4921 177.8939 183.0512 170.0727 191.6198 175.8926 174.9862 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 37 37 40 40 41 41 40 40 40 41 41 41 42 42 42 37 37 40 40 42 42 5 5 5 42 42 42 7 7 9 9 34 34 14 14 12 12 12 2 2 2 7 7 7 34 34 34 2 2 7 7 9 9 2 2 25 25 2 2 2 11 11 11 3 3 3 11 11 11 3 3 15 15 16 16 3 3 15 15 22 22 18 18 18 31 31 31 18 18 18 19 19 19 19 19 31 31 21 22 27 27 27 33 33 33 27 27 28 28 28 28 28 33 33 33 13 27 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 6 6 6 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 35 35 35 4 4 4 4 4 4 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 23 23 23 23 23 23 10 10 10 10 10 10 12 12 14 14 14 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 12 12 12 12 23 23 23 23 23 23 35 35 35 35 35 35 20 20 20 20 20 20 32 32 32 32 32 32 23 23 23 23 23 23 29 29 29 29 29 29 38 38 38 38 36 36 29 29 29 29 29 29 32 32 32 32 35 35 35 35 35 35 36 36 36 5 8 5 8 5 8 13 27 36 13 27 36 13 27 36 18 39 18 39 18 39 19 24 25 19 24 25 11 25 11 25 11 25 11 13 15 16 22 28 30 31 28 30 31 28 30 31 16 33 16 33 16 33 3 13 3 13 8 19 24 8 19 24 27 36 37 27 36 37 21 36 21 36 21 36 33 34 33 34 33 34 8 24 25 8 24 25 9 28 30 9 28 30 39 41 39 41 35 35 9 30 31 9 30 31 16 34 16 34 13 36 37 13 36 37 20 20 20 -17.2136 89.5398 112.3256 -140.9211 -108.7484 -1.995 -111.8873 133.5632 -18.3109 119.7397 5.1902 -146.6839 4.6288 -109.9207 98.2051 -77.6175 166.2716 153.5192 37.4083 22.0596 -94.0513 95.3678 -122.97 -12.1243 -8.5696 133.0925 -116.0618 -155.3726 100.4189 85.6393 -18.5692 -18.2966 -122.5051 -94.7337 20.6909 167.015 45.8526 -61.4852 -94.9236 141.8142 15.6246 137.067 13.8048 -112.3848 8.3985 -114.8637 118.9468 -16.3124 95.0018 122.3664 -126.3194 -122.8936 -11.5794 58.5973 -53.0654 173.1852 61.5225 131.9355 20.0141 -107.6174 23.7173 -88.2041 144.1644 -73.6869 36.4191 144.5767 40.7365 150.8425 -100.9999 156.3213 43.3782 -65.4752 -178.4183 58.1668 -54.7763 -70.8435 40.7073 150.715 -97.7342 20.1499 131.7007 14.2062 -126.057 116.4007 -101.9575 117.7793 0.2369 -123.8641 -21.7883 105.7604 -9.4913 92.5845 -139.8668 94.5149 -18.6306 -147.7921 99.0623 -106.8855 2.6072 92.0698 -145.5614 -23.6011 -7.2838 115.085 -122.9547 20.8072 -96.0492 126.4681 9.6116 -63.3101 -161.1548 58.9098 35.1776 -62.6671 157.3975 -40.8176 69.2931 -141.853 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00024 0.00042 0.00056 0.00070 0.00093 0.00098 0.00104 0.00128 0.00139 0.00155 0.00183 0.00196 0.00199 0.00220 0.00234 0.00246 0.00266 0.00297 0.00304 0.00345 0.00365 0.00389 0.00414 0.00443 0.00496 0.00519 0.00537 0.00561 0.00590 0.00598 0.00633 0.00670 0.00703 0.00741 0.00744 0.00771 0.00809 0.00844 0.00859 0.00900 0.00916 0.00946 0.00995 0.01028 0.01047 0.01081 0.01117 0.01133 0.01180 0.01183 0.01225 0.01235 0.01283 0.01292 0.01310 0.01318 0.01358 0.01412 0.01461 0.01476 0.01508 0.01517 0.01529 0.01572 0.01603 0.01665 0.01688 0.01734 0.01759 0.01775 0.01845 0.01859 0.01923 0.01965 0.02019 0.02082 0.02855 0.03524 0.03988 0.04083 0.04134 0.04275 0.04363 0.04799 0.04818 0.04935 0.05279 0.05382 0.05591 0.05875 0.06633 0.08205 0.33041 0.34992 0.36523 0.38433 0.39629 0.40949 0.42134 0.42276 0.42860 0.43489 0.44149 0.44315 0.44499 0.45673 0.45767 0.46073 0.46326 0.46602 0.47109 0.47182 0.48172 0.52664 0.52717 0.52721 0.52725 0.52767 0.52770 0.52832 Angle between quadratic step and forces= 70.96 degrees. 1 2 3 0.00130371 0.00000203 0.00000000 0.00000181 0.00000080 0.00000080 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 3.43952 1.82317 3.35242 1.86951 3.40608 1.85175 1.84534 3.55558 1.83911 1.85283 3.29361 1.82367 1.86291 3.52149 3.46267 3.31816 1.85945 3.23844 3.34950 1.85809 3.41623 1.82317 1.87251 3.39472 3.26077 1.85640 1.85292 3.20791 3.38653 3.40450 1.82356 1.85705 3.41575 1.82396 1.87492 1.85159 1.84995 3.43527 3.38372 3.45907 1.82381 1.87722 1.85856 1.84789 1.85533 1.84941 1.82347 1.85643 2.16237 1.56066 1.74515 2.09358 1.86233 2.01015 2.71216 1.80929 1.77098 1.84285 2.07299 1.82968 1.77416 1.85269 2.13081 1.75994 1.82605 1.94750 1.72597 1.87555 1.79988 1.90784 2.28802 1.72706 1.55902 1.85764 2.10259 1.87149 1.84013 1.90186 1.91363 1.83695 1.93602 1.70011 1.93869 2.06003 1.67489 2.04180 1.83857 1.85294 1.82964 1.71334 1.70279 1.64044 2.03699 1.98211 2.05386 1.89247 1.85388 1.87494 1.96479 1.79727 1.88509 1.61945 1.73858 1.90076 2.30627 1.88315 2.86412 1.89741 1.85798 1.83544 3.05349 2.96059 3.00990 3.07529 3.27186 3.03966 3.14710 3.11835 2.97149 2.97628 3.06472 3.12346 3.11505 2.98343 2.96124 2.89931 3.04482 3.01710 3.08132 3.10097 3.25248 3.11766 3.06537 3.17077 3.17053 3.08873 3.09933 3.20255 3.29898 3.02801 3.10483 3.19485 2.96833 3.34440 3.06990 3.05409 -0.30043 1.56276 1.96045 -2.45954 -1.89802 -0.03482 -1.95280 2.33112 -0.31959 2.08985 0.09059 -2.56012 0.08079 -1.91848 1.71400 -1.35468 2.90199 2.67942 0.65290 0.38501 -1.64150 1.66448 -2.14623 -0.21161 -0.14957 2.32290 -2.02566 -2.71176 1.75264 1.49469 -0.32409 -0.31934 -2.13812 -1.65342 0.36112 2.91496 0.80028 -1.07312 -1.65673 2.47512 0.27270 2.39227 0.24094 -1.96148 0.14658 -2.00475 2.07601 -0.28471 1.65809 2.13570 -2.20469 -2.14490 -0.20210 1.02272 -0.92617 3.02265 1.07377 2.30271 0.34931 -1.87828 0.41395 -1.53945 2.51614 -1.28608 0.63563 2.52334 0.71099 2.63270 -1.76278 2.72832 0.75709 -1.14276 -3.11399 1.01520 -0.95603 -1.23645 0.71048 2.63047 -1.70578 0.35168 2.29861 0.24794 -2.20011 2.03157 -1.77949 2.05564 0.00414 -2.16184 -0.38028 1.84587 -0.16565 1.61590 -2.44114 1.64960 -0.32517 -2.57946 1.72896 -1.86550 0.04550 1.60692 -2.54052 -0.41192 -0.12713 2.00861 -2.14596 0.36315 -1.67638 2.20728 0.16775 -1.10497 -2.81268 1.02817 0.61397 -1.09375 2.74710 -0.71240 1.20939 -2.47580 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00002 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00002 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 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-0.00027 0.00007 0.00001 -0.00030 -0.00002 0.00005 0.00022 0.00002 -0.00001 -0.00065 -0.00027 0.00014 -0.00003 -0.00108 0.00062 0.00002 -0.00054 -0.00000 0.00001 0.00041 0.00007 0.00000 0.00009 -0.00017 0.00004 -0.00084 0.00000 -0.00006 0.00021 0.00001 0.00016 0.00001 -0.00003 -0.00025 0.00024 0.00054 -0.00000 0.00001 0.00005 0.00004 -0.00001 0.00003 0.00001 -0.00001 -0.00091 -0.00054 -0.00028 0.00033 -0.00006 0.00140 0.00112 0.00009 0.00047 -0.00100 -0.00225 -0.00037 0.00193 -0.00001 0.00050 0.00038 -0.00001 0.00005 0.00080 0.00007 -0.00019 -0.00225 -0.00300 0.00051 -0.00062 0.00008 0.00249 0.00069 -0.00013 0.00094 -0.00044 -0.00011 0.00133 -0.00059 0.00213 -0.00111 -0.00132 0.00016 -0.00026 -0.00006 0.00004 -0.00010 0.00006 -0.00049 0.00078 0.00056 0.00024 -0.00131 0.00007 0.00023 -0.00066 -0.00008 0.00170 0.00061 0.00072 -0.00047 -0.00138 -0.00013 0.00025 -0.00096 -0.00014 -0.00004 0.00024 0.00101 -0.00016 -0.00025 0.00019 -0.00004 -0.00014 -0.00070 0.00022 0.00057 0.00004 -0.00042 -0.00011 -0.00001 -0.00081 -0.00063 0.00021 0.00006 -0.00054 -0.00071 0.00016 -0.00050 -0.00098 0.00008 -0.00039 0.00038 -0.00051 -0.00033 0.00082 0.00001 0.00008 0.00014 0.00046 -0.00023 0.00026 -0.00043 -0.00082 -0.00084 -0.00201 -0.00203 -0.00021 -0.00024 0.00123 -0.00112 0.00208 0.00157 -0.00078 0.00242 0.00019 -0.00216 0.00104 0.00062 0.00189 0.00200 0.00328 0.00015 0.00143 -0.00034 0.00098 -0.00002 -0.00079 0.00053 -0.00046 0.00166 0.00070 0.00318 0.00222 0.00227 0.00131 -0.00115 -0.00374 0.00110 0.00254 0.00192 -0.00056 -0.00079 -0.00218 0.00236 0.00213 0.00074 0.00146 0.00124 -0.00015 -0.00136 -0.00150 -0.00205 -0.00220 -0.00133 -0.00148 -0.00326 -0.00190 -0.00303 -0.00167 0.00085 -0.00109 -0.00094 0.00037 -0.00157 -0.00142 0.00175 0.00158 0.00156 0.00064 0.00047 0.00045 0.00289 0.00174 -0.00009 -0.00123 0.00252 0.00138 0.00030 0.00003 0.00350 0.00322 -0.00013 -0.00040 0.00089 0.00003 0.00001 0.00015 -0.00071 -0.00072 0.00174 0.00073 0.00027 0.00186 0.00085 0.00039 -0.00074 -0.00010 -0.00089 -0.00024 -0.00866 -0.00869 -0.00124 -0.00048 -0.00138 -0.00115 -0.00039 -0.00129 0.00012 0.00083 0.00016 0.00086 0.00039 -0.00062 0.00281 0.00032 -0.00069 0.00273 0.00718 0.00915 0.00623 0.00017 0.00001 -0.00003 0.00001 -0.00027 0.00007 0.00001 -0.00030 -0.00002 0.00005 0.00022 0.00002 -0.00001 -0.00065 -0.00027 0.00014 -0.00003 -0.00108 0.00062 0.00002 -0.00054 -0.00000 0.00001 0.00041 0.00007 0.00000 0.00009 -0.00017 0.00004 -0.00084 0.00000 -0.00006 0.00021 0.00001 0.00016 0.00001 -0.00002 -0.00025 0.00024 0.00054 -0.00000 0.00001 0.00005 0.00004 -0.00001 0.00003 0.00001 -0.00001 -0.00091 -0.00054 -0.00028 0.00033 -0.00006 0.00140 0.00112 0.00009 0.00047 -0.00100 -0.00225 -0.00037 0.00193 -0.00001 0.00050 0.00038 -0.00001 0.00005 0.00080 0.00007 -0.00019 -0.00225 -0.00300 0.00051 -0.00062 0.00008 0.00249 0.00069 -0.00013 0.00094 -0.00044 -0.00011 0.00133 -0.00059 0.00213 -0.00111 -0.00132 0.00016 -0.00026 -0.00006 0.00004 -0.00010 0.00006 -0.00049 0.00078 0.00056 0.00024 -0.00131 0.00007 0.00023 -0.00066 -0.00008 0.00170 0.00061 0.00072 -0.00047 -0.00139 -0.00013 0.00024 -0.00096 -0.00014 -0.00004 0.00024 0.00101 -0.00016 -0.00025 0.00019 -0.00004 -0.00014 -0.00070 0.00022 0.00057 0.00004 -0.00042 -0.00011 -0.00001 -0.00081 -0.00063 0.00021 0.00006 -0.00054 -0.00071 0.00016 -0.00050 -0.00098 0.00008 -0.00039 0.00038 -0.00051 -0.00033 0.00082 0.00001 0.00008 0.00014 0.00046 -0.00023 0.00026 -0.00043 -0.00082 -0.00084 -0.00201 -0.00203 -0.00021 -0.00024 0.00123 -0.00112 0.00208 0.00157 -0.00078 0.00242 0.00019 -0.00216 0.00104 0.00062 0.00190 0.00200 0.00328 0.00015 0.00143 -0.00034 0.00098 -0.00002 -0.00079 0.00053 -0.00046 0.00166 0.00070 0.00318 0.00222 0.00227 0.00131 -0.00115 -0.00374 0.00110 0.00254 0.00192 -0.00056 -0.00079 -0.00217 0.00236 0.00213 0.00074 0.00146 0.00124 -0.00015 -0.00136 -0.00150 -0.00205 -0.00220 -0.00133 -0.00148 -0.00326 -0.00190 -0.00303 -0.00166 0.00085 -0.00109 -0.00094 0.00037 -0.00157 -0.00142 0.00174 0.00158 0.00156 0.00064 0.00047 0.00045 0.00288 0.00174 -0.00009 -0.00123 0.00252 0.00138 0.00030 0.00003 0.00350 0.00322 -0.00013 -0.00040 0.00089 0.00003 0.00001 0.00015 -0.00071 -0.00072 0.00174 0.00073 0.00027 0.00186 0.00085 0.00039 -0.00074 -0.00010 -0.00089 -0.00024 -0.00866 -0.00869 -0.00124 -0.00048 -0.00138 -0.00115 -0.00039 -0.00129 0.00012 0.00083 0.00016 0.00086 0.00039 -0.00062 0.00281 0.00031 -0.00069 0.00273 0.00718 0.00915 0.00623 3.43969 1.82318 3.35239 1.86952 3.40581 1.85182 1.84535 3.55528 1.83909 1.85288 3.29383 1.82368 1.86290 3.52084 3.46240 3.31830 1.85942 3.23736 3.35012 1.85812 3.41569 1.82316 1.87252 3.39513 3.26084 1.85640 1.85301 3.20774 3.38657 3.40366 1.82356 1.85700 3.41595 1.82398 1.87508 1.85160 1.84992 3.43502 3.38397 3.45961 1.82380 1.87724 1.85861 1.84793 1.85532 1.84944 1.82349 1.85642 2.16146 1.56011 1.74487 2.09391 1.86227 2.01155 2.71328 1.80938 1.77145 1.84184 2.07074 1.82931 1.77609 1.85268 2.13131 1.76032 1.82604 1.94755 1.72677 1.87562 1.79969 1.90559 2.28502 1.72757 1.55840 1.85772 2.10508 1.87218 1.84001 1.90280 1.91319 1.83683 1.93735 1.69951 1.94082 2.05891 1.67357 2.04195 1.83831 1.85288 1.82968 1.71323 1.70284 1.63995 2.03777 1.98268 2.05409 1.89116 1.85395 1.87516 1.96413 1.79719 1.88679 1.62006 1.73930 1.90029 2.30488 1.88301 2.86436 1.89644 1.85783 1.83540 3.05373 2.96160 3.00975 3.07505 3.27205 3.03962 3.14696 3.11766 2.97171 2.97686 3.06476 3.12304 3.11494 2.98342 2.96043 2.89869 3.04503 3.01716 3.08077 3.10026 3.25264 3.11715 3.06439 3.17085 3.17014 3.08911 3.09883 3.20222 3.29980 3.02802 3.10492 3.19498 2.96879 3.34417 3.07016 3.05366 -0.30126 1.56192 1.95844 -2.46157 -1.89823 -0.03506 -1.95157 2.33000 -0.31751 2.09142 0.08981 -2.55770 0.08098 -1.92064 1.71504 -1.35406 2.90388 2.68142 0.65618 0.38516 -1.64008 1.66414 -2.14526 -0.21163 -0.15036 2.32343 -2.02612 -2.71011 1.75334 1.49787 -0.32187 -0.31706 -2.13680 -1.65457 0.35738 2.91606 0.80282 -1.07120 -1.65729 2.47434 0.27053 2.39463 0.24307 -1.96074 0.14805 -2.00351 2.07586 -0.28606 1.65659 2.13364 -2.20689 -2.14623 -0.20357 1.01945 -0.92807 3.01963 1.07211 2.30356 0.34823 -1.87922 0.41432 -1.54102 2.51472 -1.28433 0.63721 2.52490 0.71162 2.63317 -1.76233 2.73121 0.75884 -1.14285 -3.11522 1.01772 -0.95465 -1.23615 0.71050 2.63397 -1.70256 0.35155 2.29821 0.24883 -2.20008 2.03159 -1.77934 2.05493 0.00341 -2.16009 -0.37955 1.84614 -0.16379 1.61676 -2.44075 1.64885 -0.32526 -2.58035 1.72872 -1.87416 0.03682 1.60568 -2.54100 -0.41330 -0.12827 2.00822 -2.14725 0.36327 -1.67555 2.20744 0.16862 -1.10458 -2.81330 1.03098 0.61428 -1.09444 2.74984 -0.70522 1.21855 -2.46957 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.005364 0.001305 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.907581e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 476 A 476 728 490 70 70 1281.5548447227 42 42 42 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) -0.0429134039 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.858212 0.000000 4.739218 3.460833 0.000000 2.725313 4.526037 3.810805 0.000000 3.036106 4.012568 2.858953 0.973214 0.000000 6.730753 1.802422 4.361281 5.991081 5.467888 0.000000 7.646058 2.419623 5.209345 6.810851 6.312661 0.965042 0.000000 3.116833 3.984882 4.082612 0.980475 1.536005 5.465848 6.227067 0.000000 6.347823 2.265017 4.715853 5.924095 5.512512 0.985812 1.559618 5.352459 0.000000 5.490865 0.979905 3.206930 3.787304 3.288886 2.778903 3.376860 3.265694 3.167550 0.000000 4.859465 1.554138 2.265824 3.267320 2.593790 3.118456 3.878830 2.971007 3.461945 0.983980 0.000000 3.977980 3.165680 0.976510 2.875338 1.948717 4.302328 5.185689 3.113780 4.527417 2.754923 1.772478 0.000000 3.330623 3.440682 1.535077 2.952139 2.188085 4.298409 5.242936 3.184178 4.328270 3.208311 2.293726 0.983261 0.000000 6.060404 4.442898 1.881530 5.630800 4.698691 4.682526 5.432526 5.893170 5.115131 4.532717 3.748786 2.799062 2.932248 0.000000 6.983663 5.007345 2.618640 6.417934 5.461792 5.183431 5.825643 6.689634 5.729617 5.109793 4.398075 3.585250 3.846841 0.964779 0.000000 6.161927 3.973939 2.258835 5.836763 4.951562 3.894738 4.625532 5.951814 4.306133 4.267227 3.606411 3.019339 3.010861 0.990890 1.566402 0.000000 4.368301 4.189931 5.897488 4.560864 4.800192 4.491184 5.065407 3.831371 3.740930 4.315538 4.468970 5.145937 4.668905 7.065678 7.944045 6.588256 0.000000 3.630813 4.745441 5.874192 4.347739 4.647289 5.081558 5.754276 3.773765 4.328987 4.798525 4.762243 5.102209 4.494951 7.038805 7.961833 6.630780 0.982366 0.000000 4.162790 3.662415 5.412882 3.816393 4.081308 4.339945 4.939390 2.996298 3.763523 3.609098 3.801370 4.597540 4.270248 6.762662 7.619257 6.370356 0.980523 1.561756 0.000000 4.865978 6.156917 3.237018 5.596296 4.883965 6.413828 7.308165 6.118645 6.456972 6.136439 5.210843 3.649021 3.168251 2.769370 3.401389 3.196418 7.222634 6.820655 7.094213 0.000000 5.497201 6.732409 4.033786 6.462723 5.775728 6.755749 7.616020 6.939593 6.754616 6.822323 5.938602 4.485992 3.942535 3.230138 3.753009 3.501496 7.668144 7.248086 7.645034 0.964986 0.000000 5.253623 5.532358 2.586043 5.557785 4.739503 5.769938 6.627863 6.002476 5.936671 5.550976 4.647598 3.201149 2.897161 1.796407 2.432189 2.294208 7.143755 6.870821 6.955947 0.982710 1.547825 0.000000 4.332800 3.203653 4.822274 2.801909 3.079840 4.549423 5.139578 1.832364 4.346536 2.696132 2.952603 3.942220 3.989793 6.457682 7.230065 6.253705 2.781060 3.181308 1.801585 7.115211 7.832283 6.868042 0.000000 5.124670 3.723495 5.600092 3.401878 3.768092 5.099164 5.558898 2.439560 4.943944 3.179832 3.612440 4.740508 4.888104 7.259286 7.983745 7.064064 3.344941 3.841643 2.399053 8.033394 8.768893 7.760541 0.965199 0.000000 4.709963 2.265494 4.184067 3.019216 2.981949 3.763356 4.352593 2.172503 3.726901 1.713709 2.103862 3.401026 3.588440 5.752339 6.468404 5.518401 3.176757 3.662648 2.275076 6.745144 7.458815 6.375122 0.992166 1.565006 0.000000 5.068082 4.580617 4.518401 6.010549 5.573607 3.882693 4.657429 5.863221 3.358078 5.114493 4.710651 4.463011 3.684261 4.427304 5.228057 3.734825 4.426420 4.265987 4.778648 4.305072 4.277451 4.195334 5.736710 6.635989 5.418930 0.000000 4.147468 4.460805 3.935158 5.190123 4.766895 4.158470 5.034819 5.140652 3.696573 4.818673 4.283166 3.784485 2.911309 4.099616 4.988330 3.585691 4.204788 3.907588 4.444257 3.662516 3.782316 3.655520 5.265200 6.205818 5.010362 0.979821 0.000000 5.153146 4.101224 4.757225 5.887767 5.530136 3.319564 4.047354 5.584195 2.623183 4.702255 4.469119 4.573205 3.865665 4.907123 5.709044 4.160113 3.672992 3.666183 4.083048 5.085989 5.161857 4.909295 5.176376 6.023119 4.879256 0.978951 1.552234 0.000000 5.743367 3.561578 5.492875 5.979401 5.772839 2.732374 3.226402 5.396480 1.755895 4.242586 4.394410 5.131997 4.632540 5.988325 6.748081 5.217481 2.690301 3.142981 3.150517 6.611145 6.826680 6.333961 4.408862 5.070935 4.154265 2.805318 3.179724 1.830463 0.000000 6.519111 4.350287 6.437823 6.860841 6.703051 3.322399 3.590372 6.237690 2.353310 5.074363 5.307177 6.095797 5.588861 6.838407 7.564507 6.020031 3.123402 3.611788 3.732944 7.435255 7.577342 7.176973 5.123054 5.693385 4.929087 3.386491 3.904652 2.433761 0.965117 0.000000 5.137210 3.593696 5.521267 5.365034 5.301084 3.246477 3.793116 4.721063 2.337683 4.085481 4.249733 4.997337 4.488870 6.300053 7.119803 5.637734 1.697551 2.220546 2.227591 6.746018 7.055752 6.543421 3.677168 4.328105 3.610090 3.261294 3.373083 2.342468 0.993383 1.566472 0.000000 6.532193 3.645844 3.476581 6.428089 5.675688 2.821364 3.469831 6.309659 3.085832 4.289393 3.918892 3.915517 3.692006 2.712883 3.177867 1.725525 5.916051 6.079593 5.889362 4.301999 4.395951 3.601960 6.158622 6.953993 5.435703 2.792565 3.083847 3.029788 3.981826 4.642485 4.628115 0.000000 5.941389 3.867153 3.662425 6.198997 5.532950 3.045539 3.786725 6.081025 2.994207 4.488558 4.075233 3.936071 3.475808 3.120301 3.761207 2.227371 5.358333 5.419515 5.451008 4.039578 4.074566 3.532302 5.954937 6.807071 5.357010 1.817868 2.184208 2.175180 3.443701 4.106746 4.069441 0.983509 0.000000 6.578188 2.842190 3.564536 6.203535 5.496540 1.863490 2.512858 5.952189 2.266102 3.602203 3.424834 3.856878 3.742896 3.219999 3.685022 2.286725 5.427461 5.734706 5.347615 5.000163 5.209544 4.290130 5.567030 6.294449 4.792121 3.067799 3.369468 2.990322 3.475350 4.141615 4.117632 0.977862 1.534733 0.000000 2.767976 4.653353 3.102649 3.882464 3.448261 5.010256 5.968207 4.121802 4.730571 4.645769 3.873078 2.784213 1.807790 3.771769 4.726218 3.688260 4.530572 4.062522 4.483068 2.764889 3.257829 2.963801 4.849682 5.810773 4.693434 2.760729 1.790590 3.189630 4.426422 5.275804 4.299137 3.982400 3.353327 4.267514 0.000000 3.322623 5.209882 3.010412 4.391500 3.843830 5.535373 6.486290 4.781039 5.368859 5.187645 4.326652 2.951114 2.098730 3.346052 4.247824 3.433758 5.507292 5.040992 5.434855 1.807536 2.333308 2.165874 5.666393 6.617030 5.439939 3.184888 2.304204 3.810974 5.217587 6.056485 5.192715 4.036251 3.497169 4.503867 0.981796 0.000000 1.820115 5.112860 3.616519 3.407453 3.181616 5.668435 6.623832 3.734716 5.335637 4.964753 4.210057 3.104333 2.194717 4.555461 5.502140 4.573158 4.426492 3.815533 4.343366 3.311166 3.864831 3.658898 4.676923 5.611655 4.707263 3.527241 2.552542 3.838758 4.874973 5.704201 4.557787 4.922106 4.294377 5.131340 0.978664 1.585004 0.000000 2.751845 6.049901 6.252492 4.556489 4.923467 6.400954 7.177502 4.328626 5.674665 6.015180 5.722185 5.508587 4.728623 7.334494 8.297159 7.061156 2.774169 1.792077 3.192753 6.414387 6.777362 6.719592 4.437459 5.152619 4.966010 4.510717 3.956168 4.249511 4.410025 4.870896 3.674372 6.729142 5.940735 6.627259 3.756551 4.623386 3.222254 0.000000 3.206538 6.803570 7.093686 4.989995 5.499481 7.216744 7.955539 4.746448 6.473225 6.715226 6.474121 6.304352 5.570445 8.250909 9.213959 8.003556 3.219474 2.291778 3.629227 7.263923 7.636118 7.609056 4.838436 5.429207 5.501759 5.448159 4.915823 5.154634 5.159919 5.530245 4.358031 7.681590 6.898138 7.549893 4.654498 5.491068 4.030436 0.964940 0.000000 0.964778 6.754723 5.360362 3.207561 3.583820 7.670066 8.591488 3.751194 7.305050 6.333308 5.667865 4.646739 4.057197 6.646607 7.538458 6.846653 5.243039 4.463589 5.039815 5.176814 5.798206 5.680239 5.122255 5.847910 5.543565 5.871394 4.934318 6.029497 6.686889 7.444691 6.076737 7.340628 6.753154 7.445323 3.462675 3.828875 2.490411 3.364958 3.630743 0.000000 1.774023 5.895818 5.664972 3.793790 4.172162 6.454220 7.295495 3.731858 5.842686 5.736751 5.324099 4.895749 4.135088 6.846289 7.808362 6.695105 3.200476 2.274628 3.350036 5.814802 6.268217 6.155992 4.225631 4.989508 4.734470 4.602666 3.877530 4.471725 4.811117 5.414076 4.101999 6.603191 5.868674 6.551485 3.239023 4.052906 2.528735 0.982379 1.546633 2.405635 0.000000 0.989302 5.329830 4.298499 1.742901 2.158570 6.425193 7.321612 2.217524 6.144336 4.833418 4.220409 3.443415 3.000916 5.837540 6.729846 5.986598 4.295712 3.728950 3.873941 5.033663 5.779626 5.271917 3.658045 4.410241 4.019709 5.356401 4.447829 5.358841 5.763157 6.593534 5.129174 6.452953 5.984600 6.402175 3.019949 3.580675 2.217265 3.290796 3.731147 1.567860 2.370423 0.000000 H28O14 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 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;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;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8894,-2.8387,-.3985;.2888,2.1296,1.8129;1.9204,-.9189,1.6655;-1.7266,-1.9082,2.1579;-.7722,-1.7213,2.1941;.9756,3.1821,.5209;1.0684,4.1273,.6921;-2.1357,-1.0179,2.1193;.3454,3.1005,-.2327;-.0572,1.4781,2.4579;.3413,.6213,2.1836;.945,-.964,1.6695;.7241,-1.1042,.7217;3.6181,-.6654,.895;4.4869,-.5507,1.2985;3.4339,.1642,.3855;-2.939,1.3868,-.7532;-2.9901,.5228,-1.218;-2.8543,1.1665,.1985;2.9619,-2.778,-.7711;3.477,-2.7294,-1.5857;3.3009,-2.0481,-.2071;-2.5978,.7452,1.9312;-3.2152,1.1229,2.5698;-1.7046,1.111,2.1609;1.0848,.7053,-2.4672;.7831,-.1091,-2.0136;.4292,1.3883,-2.2183;-.7123,2.6607,-1.5636;-.9795,3.3721,-2.1586;-1.5498,2.212,-1.2737;2.973,1.5197,-.5778;2.3881,1.1862,-1.2947;2.395,2.1438,-.0954;.4897,-1.5634,-1.0111;1.2953,-2.1245,-1.0211;-.2862,-2.1528,-.9204;-3.0631,-1.0304,-2.1088;-3.9889,-1.2669,-2.2433;-2.1051,-3.7788,-.4201;-2.7083,-1.7164,-1.5016;-1.8899,-2.5686,.5533; 0.3357883 0.2797478 0.2412443 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= 476 RedAO= T EigKep= 1.69D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 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= 487 487 487 487 487 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74246473850 -1070.74246474 1 1.067094550232e+03 -5.095648367153e+03 1.676284587019e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 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= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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. 12811 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=6503340156. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 113526 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 2.84D-14 1.00D-09 XBig12= 6.08D+01 1.44D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 2.84D-14 1.00D-09 XBig12= 1.63D+00 1.35D-01. 126 vectors produced by pass 2 Test12= 2.84D-14 1.00D-09 XBig12= 1.79D-02 1.21D-02. 126 vectors produced by pass 3 Test12= 2.84D-14 1.00D-09 XBig12= 4.78D-05 4.57D-04. 126 vectors produced by pass 4 Test12= 2.84D-14 1.00D-09 XBig12= 7.56D-08 1.62D-05. 69 vectors produced by pass 5 Test12= 2.84D-14 1.00D-09 XBig12= 8.05D-11 6.15D-07. 4 vectors produced by pass 6 Test12= 2.84D-14 1.00D-09 XBig12= 5.64D-14 2.03D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 703 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 158.803 0.109 157.991 1.991 1.285 154.883 147.018 0.306 146.743 2.016 1.186 142.844 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT12661.400S Tue Nov 5 10:01:30 2024 -19.12960 -19.12883 -19.12732 -19.12716 -19.12664 -19.12346 -19.12274 -19.11919 -19.11857 -19.11793 -19.11295 -19.11122 -19.11010 -19.10918 -1.02868 -1.02422 -1.02218 -1.01893 -1.01399 -1.01211 -1.00929 -1.00805 -1.00541 -1.00096 -0.99532 -0.99256 -0.98874 -0.98704 -0.54774 -0.54186 -0.54069 -0.53909 -0.53507 -0.53428 -0.53146 -0.53122 -0.52871 -0.52526 -0.52144 -0.51984 -0.51875 -0.51465 -0.44019 -0.43623 -0.43279 -0.42353 -0.41898 -0.40849 -0.40422 -0.39863 -0.39314 -0.39027 -0.38026 -0.37926 -0.37552 -0.36182 -0.33073 -0.32966 -0.32766 -0.32663 -0.32407 -0.32339 -0.32242 -0.32129 -0.31972 -0.31731 -0.31565 -0.31531 -0.31468 -0.31006 -0.00090 0.02797 0.03104 0.04269 0.05967 0.06324 0.07282 0.08000 0.08081 0.09286 0.10556 0.10842 0.11279 0.11500 0.11766 0.12220 0.12457 0.13307 0.13688 0.14227 0.14989 0.15505 0.16386 0.16406 0.17198 0.17274 0.17419 0.18237 0.18525 0.18824 0.18955 0.19660 0.20009 0.20267 0.20646 0.21107 0.21489 0.22597 0.22775 0.23080 0.23730 0.24208 0.24475 0.24779 0.24971 0.25338 0.25652 0.25973 0.26199 0.26505 0.26820 0.27077 0.27527 0.27911 0.28304 0.28800 0.29013 0.29389 0.29541 0.29610 0.30090 0.30602 0.30819 0.31110 0.31791 0.32642 0.32782 0.34656 0.35522 0.35633 0.35933 0.37970 0.39731 0.41193 0.42987 0.43918 0.45865 0.46176 0.46705 0.47314 0.48541 0.50015 0.51123 0.51693 0.51883 0.53382 0.54038 0.54925 0.55460 0.56339 0.56666 0.57596 0.57883 0.58512 0.59135 0.59742 0.60204 0.60861 0.61676 0.62263 0.63962 0.64119 0.64758 0.65294 0.66282 0.67610 0.68238 0.68504 0.68623 0.69538 0.70078 0.70592 0.94465 0.95596 0.96122 0.97093 0.97467 0.98479 0.98870 0.99647 1.00313 1.00337 1.01325 1.01498 1.02690 1.03057 1.03436 1.03851 1.04189 1.05555 1.05630 1.06505 1.06886 1.07017 1.08045 1.08387 1.08710 1.09378 1.09493 1.10406 1.11214 1.11276 1.11774 1.12178 1.12436 1.12996 1.14506 1.15027 1.15379 1.16417 1.16638 1.17752 1.18233 1.20068 1.24915 1.25387 1.25710 1.27284 1.28059 1.28832 1.29181 1.30239 1.30637 1.31376 1.31564 1.31685 1.31723 1.32914 1.33630 1.34381 1.35283 1.35922 1.36496 1.37705 1.37815 1.38664 1.39450 1.39814 1.40944 1.41913 1.43026 1.44053 1.45408 1.45883 1.46837 1.48675 1.49140 1.49960 1.51263 1.51883 1.53435 1.53867 1.54169 1.56091 1.56582 1.57320 1.57958 1.60123 1.60553 1.61195 1.62848 1.63351 1.64309 1.65033 1.65788 1.67948 1.68739 1.69545 1.70443 1.72086 1.72434 1.73969 1.74674 1.75571 1.77399 1.78563 1.78901 1.80058 1.81622 1.82256 1.83674 1.84606 1.87170 1.89428 2.03305 2.03465 2.03953 2.04129 2.04686 2.04982 2.05701 2.20715 2.22100 2.23684 2.25648 2.27767 2.27871 2.29226 2.30476 2.30946 2.32101 2.33106 2.33693 2.35145 2.36617 2.37616 2.39746 2.41546 2.43871 2.44741 2.47142 2.50056 2.54191 2.55378 2.57516 2.57972 2.59805 2.59963 2.61201 2.67182 2.68015 2.68816 2.70292 2.71159 2.72030 2.73307 2.73527 2.75035 2.75949 2.76349 2.78568 2.79284 2.80968 2.81581 2.82607 2.83969 2.84248 2.86710 2.87166 2.90097 3.06463 3.07746 3.08063 3.09044 3.09452 3.09819 3.10186 3.10208 3.10592 3.10845 3.11956 3.12121 3.12454 3.13205 3.13692 3.14301 3.14916 3.15178 3.15553 3.15842 3.16348 3.16846 3.18062 3.18644 3.19135 3.19669 3.19854 3.22523 3.29481 3.30007 3.30326 3.30365 3.31029 3.32530 3.32681 3.33553 3.34730 3.34926 3.35897 3.36712 3.38326 3.40894 3.68119 3.69034 3.69735 3.70626 3.70986 3.72421 3.72605 3.73193 3.74080 3.74949 3.75467 3.76406 3.77265 3.82159 3.90430 3.90556 3.91678 3.92101 3.92488 3.93192 3.93539 3.94543 3.94738 3.95933 3.96273 3.97648 4.00047 4.02812 5.00238 5.00700 5.01517 5.02336 5.02893 5.02919 5.03786 5.04807 5.05025 5.05154 5.06947 5.07361 5.08866 5.14123 5.37217 5.39181 5.40403 5.41028 5.43134 5.44276 5.45099 5.46563 5.47792 5.48246 5.49369 5.51520 5.52011 5.55164 5.65992 5.66036 5.66248 5.66924 5.67392 5.67930 5.68263 5.71105 5.71724 5.73466 5.74179 5.75114 5.76581 5.77804 49.88131 49.88723 49.89773 49.90836 49.91848 49.92285 49.92778 49.92975 49.93432 49.94642 49.95269 49.95593 49.96555 49.97836 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 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 H H -0.773451 0.412199 0.410606 -0.702938 0.346796 -0.747208 0.342356 0.367119 0.413293 -0.815800 0.408290 -0.803576 0.371017 -0.773830 0.352926 0.406855 -0.807139 0.409906 0.401657 -0.733743 0.319085 0.417083 -0.759279 0.337218 0.424229 -0.775711 0.382269 0.398188 -0.783947 0.337407 0.442858 -0.734568 0.367928 0.364076 -0.852110 0.430904 0.438179 -0.761507 0.326947 0.344754 0.430595 0.420067 -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 O O O O O O O O O O O O O O -0.008631 0.010977 0.008441 0.004690 -0.021953 -0.014048 0.004424 0.002424 0.002169 0.004747 -0.003683 -0.002565 0.016973 -0.003965 -0.00000 -6.35221278e-01 5.15834056e-01 2.48728255e-01 1.58803203e+02 1.09366890e-01 1.57990963e+02 1.99093068e+00 1.28481442e+00 1.54883481e+02 -0.0008 -0.0002 0.0007 2.5371 6.6568 8.8884 34.3386 36.2446 37.9366 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.0074 36.2047 37.8591 42.9167 47.4986 52.4374 53.8073 56.7758 59.0685 60.3509 65.0607 76.3156 80.5714 88.8382 95.6434 129.0023 146.6714 160.5037 173.2485 175.5801 180.9343 184.7152 189.0398 193.7602 202.5829 208.7345 211.1967 220.3858 221.6834 232.0450 234.2552 241.2614 245.5452 253.6384 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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF446/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 14H2O CONF446 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 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 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 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 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 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 490 A 476 A 476 728 490 70 70 1281.5548447227 42 42 42 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) -0.0429134039 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.858212 0.000000 4.739218 3.460833 0.000000 2.725313 4.526037 3.810805 0.000000 3.036106 4.012568 2.858953 0.973214 0.000000 6.730753 1.802422 4.361281 5.991081 5.467888 0.000000 7.646058 2.419623 5.209345 6.810851 6.312661 0.965042 0.000000 3.116833 3.984882 4.082612 0.980475 1.536005 5.465848 6.227067 0.000000 6.347823 2.265017 4.715853 5.924095 5.512512 0.985812 1.559618 5.352459 0.000000 5.490865 0.979905 3.206930 3.787304 3.288886 2.778903 3.376860 3.265694 3.167550 0.000000 4.859465 1.554138 2.265824 3.267320 2.593790 3.118456 3.878830 2.971007 3.461945 0.983980 0.000000 3.977980 3.165680 0.976510 2.875338 1.948717 4.302328 5.185689 3.113780 4.527417 2.754923 1.772478 0.000000 3.330623 3.440682 1.535077 2.952139 2.188085 4.298409 5.242936 3.184178 4.328270 3.208311 2.293726 0.983261 0.000000 6.060404 4.442898 1.881530 5.630800 4.698691 4.682526 5.432526 5.893170 5.115131 4.532717 3.748786 2.799062 2.932248 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0.3357883 0.2797478 0.2412443 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= 476 RedAO= T EigKep= 1.69D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 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= 487 486 486 487 487 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74246473844 -1070.74246473841 0.000000000026 -1070.74246474 2 1.067094580651e+03 -5.095648419484e+03 1.676284608932e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 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. PT252.200S Tue Nov 5 10:02:03 2024 -19.12960 -19.12883 -19.12732 -19.12716 -19.12664 -19.12346 -19.12275 -19.11919 -19.11857 -19.11792 -19.11295 -19.11122 -19.11010 -19.10918 -1.02868 -1.02422 -1.02218 -1.01893 -1.01399 -1.01211 -1.00929 -1.00804 -1.00541 -1.00096 -0.99532 -0.99256 -0.98874 -0.98704 -0.54774 -0.54186 -0.54069 -0.53909 -0.53507 -0.53428 -0.53146 -0.53122 -0.52871 -0.52526 -0.52144 -0.51984 -0.51875 -0.51465 -0.44019 -0.43623 -0.43279 -0.42353 -0.41898 -0.40849 -0.40422 -0.39863 -0.39314 -0.39027 -0.38026 -0.37926 -0.37552 -0.36182 -0.33073 -0.32966 -0.32766 -0.32663 -0.32407 -0.32339 -0.32242 -0.32129 -0.31972 -0.31731 -0.31565 -0.31531 -0.31468 -0.31006 -0.00090 0.02797 0.03104 0.04269 0.05967 0.06324 0.07282 0.08000 0.08081 0.09286 0.10556 0.10842 0.11279 0.11500 0.11766 0.12220 0.12457 0.13307 0.13688 0.14227 0.14989 0.15505 0.16386 0.16406 0.17198 0.17274 0.17419 0.18237 0.18525 0.18824 0.18955 0.19660 0.20009 0.20267 0.20646 0.21107 0.21489 0.22597 0.22775 0.23080 0.23730 0.24208 0.24475 0.24779 0.24971 0.25338 0.25652 0.25973 0.26199 0.26505 0.26820 0.27077 0.27527 0.27911 0.28304 0.28800 0.29013 0.29389 0.29541 0.29610 0.30090 0.30602 0.30819 0.31110 0.31791 0.32642 0.32782 0.34656 0.35522 0.35633 0.35933 0.37970 0.39731 0.41193 0.42987 0.43918 0.45865 0.46176 0.46705 0.47314 0.48541 0.50015 0.51123 0.51693 0.51883 0.53382 0.54038 0.54925 0.55460 0.56339 0.56666 0.57596 0.57883 0.58512 0.59135 0.59742 0.60204 0.60861 0.61676 0.62263 0.63962 0.64119 0.64758 0.65294 0.66282 0.67610 0.68238 0.68504 0.68623 0.69538 0.70078 0.70592 0.94465 0.95596 0.96122 0.97093 0.97467 0.98479 0.98870 0.99647 1.00313 1.00337 1.01325 1.01498 1.02690 1.03057 1.03436 1.03851 1.04189 1.05555 1.05630 1.06505 1.06886 1.07017 1.08045 1.08387 1.08710 1.09378 1.09493 1.10406 1.11214 1.11276 1.11774 1.12178 1.12436 1.12996 1.14506 1.15027 1.15379 1.16417 1.16638 1.17752 1.18233 1.20068 1.24915 1.25387 1.25710 1.27284 1.28059 1.28832 1.29181 1.30239 1.30637 1.31376 1.31564 1.31685 1.31723 1.32914 1.33630 1.34381 1.35283 1.35922 1.36496 1.37705 1.37815 1.38664 1.39450 1.39814 1.40944 1.41913 1.43026 1.44053 1.45408 1.45883 1.46837 1.48675 1.49140 1.49960 1.51263 1.51883 1.53435 1.53867 1.54169 1.56091 1.56582 1.57320 1.57958 1.60123 1.60553 1.61195 1.62848 1.63351 1.64309 1.65033 1.65788 1.67948 1.68739 1.69545 1.70443 1.72086 1.72434 1.73969 1.74674 1.75571 1.77399 1.78563 1.78901 1.80058 1.81622 1.82256 1.83674 1.84606 1.87170 1.89428 2.03305 2.03465 2.03953 2.04129 2.04686 2.04982 2.05701 2.20715 2.22100 2.23684 2.25648 2.27767 2.27871 2.29226 2.30476 2.30946 2.32101 2.33106 2.33693 2.35145 2.36617 2.37616 2.39746 2.41546 2.43871 2.44741 2.47142 2.50056 2.54191 2.55378 2.57516 2.57972 2.59805 2.59963 2.61201 2.67182 2.68015 2.68816 2.70292 2.71159 2.72030 2.73307 2.73527 2.75035 2.75949 2.76349 2.78568 2.79284 2.80968 2.81581 2.82607 2.83969 2.84248 2.86710 2.87166 2.90097 3.06463 3.07746 3.08063 3.09044 3.09452 3.09819 3.10186 3.10208 3.10592 3.10845 3.11956 3.12121 3.12454 3.13205 3.13692 3.14301 3.14916 3.15178 3.15553 3.15842 3.16348 3.16846 3.18062 3.18644 3.19135 3.19669 3.19854 3.22523 3.29481 3.30007 3.30326 3.30365 3.31029 3.32530 3.32681 3.33553 3.34730 3.34926 3.35897 3.36712 3.38326 3.40894 3.68119 3.69034 3.69735 3.70626 3.70986 3.72421 3.72605 3.73193 3.74080 3.74949 3.75467 3.76405 3.77265 3.82159 3.90430 3.90556 3.91678 3.92101 3.92488 3.93192 3.93539 3.94543 3.94738 3.95933 3.96273 3.97648 4.00047 4.02812 5.00238 5.00700 5.01517 5.02336 5.02893 5.02919 5.03786 5.04807 5.05025 5.05154 5.06947 5.07361 5.08866 5.14123 5.37217 5.39181 5.40403 5.41028 5.43134 5.44276 5.45099 5.46563 5.47792 5.48246 5.49369 5.51520 5.52011 5.55164 5.65992 5.66036 5.66248 5.66924 5.67392 5.67930 5.68263 5.71105 5.71724 5.73466 5.74179 5.75114 5.76581 5.77804 49.88131 49.88723 49.89773 49.90836 49.91848 49.92285 49.92778 49.92975 49.93432 49.94642 49.95269 49.95593 49.96554 49.97836 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 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 H H -0.773451 0.412199 0.410606 -0.702938 0.346796 -0.747208 0.342356 0.367118 0.413294 -0.815801 0.408291 -0.803575 0.371017 -0.773831 0.352927 0.406856 -0.807140 0.409907 0.401657 -0.733744 0.319085 0.417083 -0.759278 0.337218 0.424229 -0.775711 0.382270 0.398188 -0.783947 0.337407 0.442858 -0.734569 0.367928 0.364076 -0.852111 0.430905 0.438179 -0.761508 0.326947 0.344753 0.430595 0.420067 -0.00000 -1.6146 1.3111 0.6322 2.1738 -75.2421 -69.7487 -112.9672 2.6313 5.2853 9.0187 10.7439 16.2373 -26.9812 2.6313 5.2853 9.0187 15.4468 84.1652 2.6519 -43.0240 -62.4391 26.6722 -12.7448 12.6489 -44.2779 -5.2575 -2155.9492 -1472.9969 -1720.6203 -8.0176 131.2779 231.5884 41.4747 2.9273 13.8059 -807.5790 -562.2475 -562.5540 197.0828 54.0007 -126.5756 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 05-Nov-2024 0 Wavefunction 14H2O CONF446 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7424647 RMSD=7.432e-09 Dipole=-0.843265,-0.1208631,0.0758464 Quadrupole=7.3352221,-20.9137396,13.5785176,-3.3930796,-1.3611472,4.3642903 PG=C01 [X(H28O14)] 0 0.2404354713 -0.7886748245 -3.3285048429 0 -1.2801920522 -0.9375475733 2.3269508188 0 1.8471790368 -1.6747659896 1.0410957202 0 -0.5199109058 -2.8431900064 -1.7073413101 0 0.1207353368 -2.7162189159 -0.9858178532 0 -1.1925383006 0.6988229048 3.0775062445 0 -1.7040646767 0.8709453578 3.8775191671 0 -1.3690003178 -2.5447279662 -1.3183704494 0 -1.5447069671 1.3110922125 2.389808373 0 -1.2513676657 -1.7977849428 1.8585767523 0 -0.3893915872 -1.7935362053 1.3840286947 0 1.1001762734 -1.7929717863 0.4233691907 0 1.1329607404 -0.9776649606 -0.1252675988 0 3.1433511629 -0.6957236529 1.9906051857 0 3.7109174604 -0.9453075806 2.7297764043 0 2.5703733922 0.0448932254 2.3147122935 0 -3.0601444452 0.8787156095 -1.0029860211 0 -2.525404453 1.0128456633 -1.8160697015 0 -2.9868205671 -0.0771658795 -0.7972209967 0 4.0992367205 0.0732247455 -0.4922182699 0 4.5855429041 0.9033204502 -0.417076239 0 3.8595261923 -0.1702245295 0.4291883849 0 -2.7601296338 -1.814041215 -0.3758134941 0 -3.5581859223 -2.3445544067 -0.2606133488 0 -2.2998556273 -1.8130051386 0.5031291611 0 0.7604283677 2.6565150858 0.3519474899 0 0.9464470467 1.9239749698 -0.2716157134 0 -0.1985648422 2.590465697 0.5371900823 0 -1.946761912 2.2970642477 0.9936069336 0 -2.5039307872 3.0687337727 1.1534205632 0 -2.3817271908 1.7879473768 0.2598389362 0 1.5246092215 1.3608301744 2.7047428062 0 1.3535482118 1.8575335405 1.8732894207 0 0.6316313114 1.0644520918 2.9711336921 0 1.4478793344 0.460859759 -1.1738744463 0 2.4218380432 0.3605687061 -1.1012764877 0 1.1716438623 0.0960936684 -2.0389884128 0 -1.5418607379 1.3075517281 -3.2848550072 0 -2.1173796356 1.2584428794 -4.0578202398 0 0.6318319487 -1.1113216338 -4.1491780481 0 -0.9319718973 0.5420902818 -3.3695471968 0 -0.0455866692 -1.5858584684 -2.8172231495 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(H28O14)] 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 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;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;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2404,-.7887,-3.3285;-1.2802,-.9375,2.327;1.8472,-1.6748,1.0411;-.5199,-2.8432,-1.7073;.1207,-2.7162,-.9858;-1.1925,.6988,3.0775;-1.7041,.8709,3.8775;-1.369,-2.5447,-1.3184;-1.5447,1.3111,2.3898;-1.2514,-1.7978,1.8586;-.3894,-1.7935,1.384;1.1002,-1.793,.4234;1.133,-.9777,-.1253;3.1434,-.6957,1.9906;3.7109,-.9453,2.7298;2.5704,.0449,2.3147;-3.0601,.8787,-1.003;-2.5254,1.0128,-1.8161;-2.9868,-.0772,-.7972;4.0992,.0732,-.4922;4.5855,.9033,-.4171;3.8595,-.1702,.4292;-2.7601,-1.814,-.3758;-3.5582,-2.3446,-.2606;-2.2999,-1.813,.5031;.7604,2.6565,.3519;.9464,1.924,-.2716;-.1986,2.5905,.5372;-1.9468,2.2971,.9936;-2.5039,3.0687,1.1534;-2.3817,1.7879,.2598;1.5246,1.3608,2.7047;1.3535,1.8575,1.8733;.6316,1.0645,2.9711;1.4479,.4609,-1.1739;2.4218,.3606,-1.1013;1.1716,.0961,-2.039;-1.5419,1.3076,-3.2849;-2.1174,1.2584,-4.0578;.6318,-1.1113,-4.1492;-.932,.5421,-3.3695;-.0456,-1.5859,-2.8172; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF446/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction 14H2O CONF446 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 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 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 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 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 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 490 A 476 A 476 728 490 70 70 1281.5548447227 42 42 42 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) -0.0429134039 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.858212 0.000000 4.739218 3.460833 0.000000 2.725313 4.526037 3.810805 0.000000 3.036106 4.012568 2.858953 0.973214 0.000000 6.730753 1.802422 4.361281 5.991081 5.467888 0.000000 7.646058 2.419623 5.209345 6.810851 6.312661 0.965042 0.000000 3.116833 3.984882 4.082612 0.980475 1.536005 5.465848 6.227067 0.000000 6.347823 2.265017 4.715853 5.924095 5.512512 0.985812 1.559618 5.352459 0.000000 5.490865 0.979905 3.206930 3.787304 3.288886 2.778903 3.376860 3.265694 3.167550 0.000000 4.859465 1.554138 2.265824 3.267320 2.593790 3.118456 3.878830 2.971007 3.461945 0.983980 0.000000 3.977980 3.165680 0.976510 2.875338 1.948717 4.302328 5.185689 3.113780 4.527417 2.754923 1.772478 0.000000 3.330623 3.440682 1.535077 2.952139 2.188085 4.298409 5.242936 3.184178 4.328270 3.208311 2.293726 0.983261 0.000000 6.060404 4.442898 1.881530 5.630800 4.698691 4.682526 5.432526 5.893170 5.115131 4.532717 3.748786 2.799062 2.932248 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5.779626 5.271917 3.658045 4.410241 4.019709 5.356401 4.447829 5.358841 5.763157 6.593534 5.129174 6.452953 5.984600 6.402175 3.019949 3.580675 2.217265 3.290796 3.731147 1.567860 2.370423 0.000000 H28O14 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 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;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;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8894,-2.8387,-.3985;.2888,2.1296,1.8129;1.9204,-.9189,1.6655;-1.7266,-1.9082,2.1579;-.7722,-1.7213,2.1941;.9756,3.1821,.5209;1.0684,4.1273,.6921;-2.1357,-1.0179,2.1193;.3454,3.1005,-.2327;-.0572,1.4781,2.4579;.3413,.6213,2.1836;.945,-.964,1.6695;.7241,-1.1042,.7217;3.6181,-.6654,.895;4.4869,-.5507,1.2985;3.4339,.1642,.3855;-2.939,1.3868,-.7532;-2.9901,.5228,-1.218;-2.8543,1.1665,.1985;2.9619,-2.778,-.7711;3.477,-2.7294,-1.5857;3.3009,-2.0481,-.2071;-2.5978,.7452,1.9312;-3.2152,1.1229,2.5698;-1.7046,1.111,2.1609;1.0848,.7053,-2.4672;.7831,-.1091,-2.0136;.4292,1.3883,-2.2183;-.7123,2.6607,-1.5636;-.9795,3.3721,-2.1586;-1.5498,2.212,-1.2737;2.973,1.5197,-.5778;2.3881,1.1862,-1.2947;2.395,2.1438,-.0954;.4897,-1.5634,-1.0111;1.2953,-2.1245,-1.0211;-.2862,-2.1528,-.9204;-3.0631,-1.0304,-2.1088;-3.9889,-1.2669,-2.2433;-2.1051,-3.7788,-.4201;-2.7083,-1.7164,-1.5016;-1.8899,-2.5686,.5533; 0.3357883 0.2797478 0.2412443 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= 476 RedAO= T EigKep= 1.69D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 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= 487 486 486 487 487 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74246473843 -1070.74246473844 -0.000000000002 -1070.74246474 2 1.067094580651e+03 -5.095648419485e+03 1.676284608932e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 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. PT8945S Tue Nov 5 10:23:20 2024 -19.12960 -19.12883 -19.12732 -19.12716 -19.12664 -19.12346 -19.12275 -19.11919 -19.11857 -19.11792 -19.11295 -19.11122 -19.11010 -19.10918 -1.02868 -1.02422 -1.02218 -1.01893 -1.01399 -1.01211 -1.00929 -1.00804 -1.00541 -1.00096 -0.99532 -0.99256 -0.98874 -0.98704 -0.54774 -0.54186 -0.54069 -0.53909 -0.53507 -0.53428 -0.53146 -0.53122 -0.52871 -0.52526 -0.52144 -0.51984 -0.51875 -0.51465 -0.44019 -0.43623 -0.43279 -0.42353 -0.41898 -0.40849 -0.40422 -0.39863 -0.39314 -0.39027 -0.38026 -0.37926 -0.37552 -0.36182 -0.33073 -0.32966 -0.32766 -0.32663 -0.32407 -0.32339 -0.32242 -0.32129 -0.31972 -0.31731 -0.31565 -0.31531 -0.31468 -0.31006 -0.00090 0.02797 0.03104 0.04269 0.05967 0.06324 0.07282 0.08000 0.08081 0.09286 0.10556 0.10842 0.11279 0.11500 0.11766 0.12220 0.12457 0.13307 0.13688 0.14227 0.14989 0.15505 0.16386 0.16406 0.17198 0.17274 0.17419 0.18237 0.18525 0.18824 0.18955 0.19660 0.20009 0.20267 0.20646 0.21107 0.21489 0.22597 0.22775 0.23080 0.23730 0.24208 0.24475 0.24779 0.24971 0.25338 0.25652 0.25973 0.26199 0.26505 0.26820 0.27077 0.27527 0.27911 0.28304 0.28800 0.29013 0.29389 0.29541 0.29610 0.30090 0.30602 0.30819 0.31110 0.31791 0.32642 0.32782 0.34656 0.35522 0.35633 0.35933 0.37970 0.39731 0.41193 0.42987 0.43918 0.45865 0.46176 0.46705 0.47314 0.48541 0.50015 0.51123 0.51693 0.51883 0.53382 0.54038 0.54925 0.55460 0.56339 0.56666 0.57596 0.57883 0.58512 0.59135 0.59742 0.60204 0.60861 0.61676 0.62263 0.63962 0.64119 0.64758 0.65294 0.66282 0.67610 0.68238 0.68504 0.68623 0.69538 0.70078 0.70592 0.94465 0.95596 0.96122 0.97093 0.97467 0.98479 0.98870 0.99647 1.00313 1.00337 1.01325 1.01498 1.02690 1.03057 1.03436 1.03851 1.04189 1.05555 1.05630 1.06505 1.06886 1.07017 1.08045 1.08387 1.08710 1.09378 1.09493 1.10406 1.11214 1.11276 1.11774 1.12178 1.12436 1.12996 1.14506 1.15027 1.15379 1.16417 1.16638 1.17752 1.18233 1.20068 1.24915 1.25387 1.25710 1.27284 1.28059 1.28832 1.29181 1.30239 1.30637 1.31376 1.31564 1.31685 1.31723 1.32914 1.33630 1.34381 1.35283 1.35922 1.36496 1.37705 1.37815 1.38664 1.39450 1.39814 1.40944 1.41913 1.43026 1.44053 1.45408 1.45883 1.46837 1.48675 1.49140 1.49960 1.51263 1.51883 1.53435 1.53867 1.54169 1.56091 1.56582 1.57320 1.57958 1.60123 1.60553 1.61195 1.62848 1.63351 1.64309 1.65033 1.65788 1.67948 1.68739 1.69545 1.70443 1.72086 1.72434 1.73969 1.74674 1.75571 1.77399 1.78563 1.78901 1.80058 1.81622 1.82256 1.83674 1.84606 1.87170 1.89428 2.03305 2.03465 2.03953 2.04129 2.04686 2.04982 2.05701 2.20715 2.22100 2.23684 2.25648 2.27767 2.27871 2.29226 2.30476 2.30946 2.32101 2.33106 2.33693 2.35145 2.36617 2.37616 2.39746 2.41546 2.43871 2.44741 2.47142 2.50056 2.54191 2.55378 2.57516 2.57972 2.59805 2.59963 2.61201 2.67182 2.68015 2.68816 2.70292 2.71159 2.72030 2.73307 2.73527 2.75035 2.75949 2.76349 2.78568 2.79284 2.80968 2.81581 2.82607 2.83969 2.84248 2.86710 2.87166 2.90097 3.06463 3.07746 3.08063 3.09044 3.09452 3.09819 3.10186 3.10208 3.10592 3.10845 3.11956 3.12121 3.12454 3.13205 3.13692 3.14301 3.14916 3.15178 3.15553 3.15842 3.16348 3.16846 3.18062 3.18644 3.19135 3.19669 3.19854 3.22523 3.29481 3.30007 3.30326 3.30365 3.31029 3.32530 3.32681 3.33553 3.34730 3.34926 3.35897 3.36712 3.38326 3.40894 3.68119 3.69034 3.69735 3.70626 3.70986 3.72421 3.72605 3.73193 3.74080 3.74949 3.75467 3.76405 3.77265 3.82159 3.90430 3.90556 3.91678 3.92101 3.92488 3.93192 3.93539 3.94543 3.94738 3.95933 3.96273 3.97648 4.00047 4.02812 5.00238 5.00700 5.01517 5.02336 5.02893 5.02919 5.03786 5.04807 5.05025 5.05154 5.06947 5.07361 5.08866 5.14123 5.37217 5.39181 5.40403 5.41028 5.43134 5.44276 5.45099 5.46563 5.47792 5.48246 5.49369 5.51520 5.52011 5.55164 5.65992 5.66036 5.66248 5.66924 5.67392 5.67930 5.68263 5.71105 5.71724 5.73466 5.74179 5.75114 5.76581 5.77804 49.88131 49.88723 49.89773 49.90836 49.91848 49.92285 49.92778 49.92975 49.93432 49.94642 49.95269 49.95593 49.96554 49.97836 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 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 H H -0.773451 0.412199 0.410606 -0.702938 0.346796 -0.747208 0.342356 0.367118 0.413294 -0.815801 0.408291 -0.803575 0.371017 -0.773831 0.352927 0.406856 -0.807140 0.409907 0.401657 -0.733744 0.319085 0.417083 -0.759278 0.337218 0.424229 -0.775711 0.382270 0.398188 -0.783947 0.337407 0.442858 -0.734569 0.367928 0.364076 -0.852111 0.430905 0.438179 -0.761508 0.326947 0.344753 0.430595 0.420067 -0.00000 -1.6146 1.3111 0.6322 2.1738 -75.2421 -69.7487 -112.9672 2.6313 5.2853 9.0187 10.7439 16.2373 -26.9812 2.6313 5.2853 9.0187 15.4468 84.1652 2.6519 -43.0240 -62.4391 26.6722 -12.7448 12.6489 -44.2779 -5.2575 -2155.9492 -1472.9969 -1720.6203 -8.0176 131.2779 231.5884 41.4747 2.9273 13.8059 -807.5790 -562.2475 -562.5540 197.0828 54.0007 -126.5756 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 05-Nov-2024 0 Wavefunction 14H2O CONF446 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7424647 RMSD=7.432e-09 Dipole=-0.843265,-0.1208631,0.0758464 Quadrupole=7.3352221,-20.9137396,13.5785176,-3.3930796,-1.3611472,4.3642903 PG=C01 [X(H28O14)] 0 0.2404354713 -0.7886748245 -3.3285048429 0 -1.2801920522 -0.9375475733 2.3269508188 0 1.8471790368 -1.6747659896 1.0410957202 0 -0.5199109058 -2.8431900064 -1.7073413101 0 0.1207353368 -2.7162189159 -0.9858178532 0 -1.1925383006 0.6988229048 3.0775062445 0 -1.7040646767 0.8709453578 3.8775191671 0 -1.3690003178 -2.5447279662 -1.3183704494 0 -1.5447069671 1.3110922125 2.389808373 0 -1.2513676657 -1.7977849428 1.8585767523 0 -0.3893915872 -1.7935362053 1.3840286947 0 1.1001762734 -1.7929717863 0.4233691907 0 1.1329607404 -0.9776649606 -0.1252675988 0 3.1433511629 -0.6957236529 1.9906051857 0 3.7109174604 -0.9453075806 2.7297764043 0 2.5703733922 0.0448932254 2.3147122935 0 -3.0601444452 0.8787156095 -1.0029860211 0 -2.525404453 1.0128456633 -1.8160697015 0 -2.9868205671 -0.0771658795 -0.7972209967 0 4.0992367205 0.0732247455 -0.4922182699 0 4.5855429041 0.9033204502 -0.417076239 0 3.8595261923 -0.1702245295 0.4291883849 0 -2.7601296338 -1.814041215 -0.3758134941 0 -3.5581859223 -2.3445544067 -0.2606133488 0 -2.2998556273 -1.8130051386 0.5031291611 0 0.7604283677 2.6565150858 0.3519474899 0 0.9464470467 1.9239749698 -0.2716157134 0 -0.1985648422 2.590465697 0.5371900823 0 -1.946761912 2.2970642477 0.9936069336 0 -2.5039307872 3.0687337727 1.1534205632 0 -2.3817271908 1.7879473768 0.2598389362 0 1.5246092215 1.3608301744 2.7047428062 0 1.3535482118 1.8575335405 1.8732894207 0 0.6316313114 1.0644520918 2.9711336921 0 1.4478793344 0.460859759 -1.1738744463 0 2.4218380432 0.3605687061 -1.1012764877 0 1.1716438623 0.0960936684 -2.0389884128 0 -1.5418607379 1.3075517281 -3.2848550072 0 -2.1173796356 1.2584428794 -4.0578202398 0 0.6318319487 -1.1113216338 -4.1491780481 0 -0.9319718973 0.5420902818 -3.3695471968 0 -0.0455866692 -1.5858584684 -2.8172231495 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(H28O14)] 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 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;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;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2404,-.7887,-3.3285;-1.2802,-.9375,2.327;1.8472,-1.6748,1.0411;-.5199,-2.8432,-1.7073;.1207,-2.7162,-.9858;-1.1925,.6988,3.0775;-1.7041,.8709,3.8775;-1.369,-2.5447,-1.3184;-1.5447,1.3111,2.3898;-1.2514,-1.7978,1.8586;-.3894,-1.7935,1.384;1.1002,-1.793,.4234;1.133,-.9777,-.1253;3.1434,-.6957,1.9906;3.7109,-.9453,2.7298;2.5704,.0449,2.3147;-3.0601,.8787,-1.003;-2.5254,1.0128,-1.8161;-2.9868,-.0772,-.7972;4.0992,.0732,-.4922;4.5855,.9033,-.4171;3.8595,-.1702,.4292;-2.7601,-1.814,-.3758;-3.5582,-2.3446,-.2606;-2.2999,-1.813,.5031;.7604,2.6565,.3519;.9464,1.924,-.2716;-.1986,2.5905,.5372;-1.9468,2.2971,.9936;-2.5039,3.0687,1.1534;-2.3817,1.7879,.2598;1.5246,1.3608,2.7047;1.3535,1.8575,1.8733;.6316,1.0645,2.9711;1.4479,.4609,-1.1739;2.4218,.3606,-1.1013;1.1716,.0961,-2.039;-1.5419,1.3076,-3.2849;-2.1174,1.2584,-4.0578;.6318,-1.1113,-4.1492;-.932,.5421,-3.3695;-.0456,-1.5859,-2.8172; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF446/opt-b3lyp.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 14H2O CONF446 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 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 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 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 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 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 882 A 798 A 798 1120 882 70 70 1281.5548447227 42 42 42 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) -0.0429134039 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.858212 0.000000 4.739218 3.460833 0.000000 2.725313 4.526037 3.810805 0.000000 3.036106 4.012568 2.858953 0.973214 0.000000 6.730753 1.802422 4.361281 5.991081 5.467888 0.000000 7.646058 2.419623 5.209345 6.810851 6.312661 0.965042 0.000000 3.116833 3.984882 4.082612 0.980475 1.536005 5.465848 6.227067 0.000000 6.347823 2.265017 4.715853 5.924095 5.512512 0.985812 1.559618 5.352459 0.000000 5.490865 0.979905 3.206930 3.787304 3.288886 2.778903 3.376860 3.265694 3.167550 0.000000 4.859465 1.554138 2.265824 3.267320 2.593790 3.118456 3.878830 2.971007 3.461945 0.983980 0.000000 3.977980 3.165680 0.976510 2.875338 1.948717 4.302328 5.185689 3.113780 4.527417 2.754923 1.772478 0.000000 3.330623 3.440682 1.535077 2.952139 2.188085 4.298409 5.242936 3.184178 4.328270 3.208311 2.293726 0.983261 0.000000 6.060404 4.442898 1.881530 5.630800 4.698691 4.682526 5.432526 5.893170 5.115131 4.532717 3.748786 2.799062 2.932248 0.000000 6.983663 5.007345 2.618640 6.417934 5.461792 5.183431 5.825643 6.689634 5.729617 5.109793 4.398075 3.585250 3.846841 0.964779 0.000000 6.161927 3.973939 2.258835 5.836763 4.951562 3.894738 4.625532 5.951814 4.306133 4.267227 3.606411 3.019339 3.010861 0.990890 1.566402 0.000000 4.368301 4.189931 5.897488 4.560864 4.800192 4.491184 5.065407 3.831371 3.740930 4.315538 4.468970 5.145937 4.668905 7.065678 7.944045 6.588256 0.000000 3.630813 4.745441 5.874192 4.347739 4.647289 5.081558 5.754276 3.773765 4.328987 4.798525 4.762243 5.102209 4.494951 7.038805 7.961833 6.630780 0.982366 0.000000 4.162790 3.662415 5.412882 3.816393 4.081308 4.339945 4.939390 2.996298 3.763523 3.609098 3.801370 4.597540 4.270248 6.762662 7.619257 6.370356 0.980523 1.561756 0.000000 4.865978 6.156917 3.237018 5.596296 4.883965 6.413828 7.308165 6.118645 6.456972 6.136439 5.210843 3.649021 3.168251 2.769370 3.401389 3.196418 7.222634 6.820655 7.094213 0.000000 5.497201 6.732409 4.033786 6.462723 5.775728 6.755749 7.616020 6.939593 6.754616 6.822323 5.938602 4.485992 3.942535 3.230138 3.753009 3.501496 7.668144 7.248086 7.645034 0.964986 0.000000 5.253623 5.532358 2.586043 5.557785 4.739503 5.769938 6.627863 6.002476 5.936671 5.550976 4.647598 3.201149 2.897161 1.796407 2.432189 2.294208 7.143755 6.870821 6.955947 0.982710 1.547825 0.000000 4.332800 3.203653 4.822274 2.801909 3.079840 4.549423 5.139578 1.832364 4.346536 2.696132 2.952603 3.942220 3.989793 6.457682 7.230065 6.253705 2.781060 3.181308 1.801585 7.115211 7.832283 6.868042 0.000000 5.124670 3.723495 5.600092 3.401878 3.768092 5.099164 5.558898 2.439560 4.943944 3.179832 3.612440 4.740508 4.888104 7.259286 7.983745 7.064064 3.344941 3.841643 2.399053 8.033394 8.768893 7.760541 0.965199 0.000000 4.709963 2.265494 4.184067 3.019216 2.981949 3.763356 4.352593 2.172503 3.726901 1.713709 2.103862 3.401026 3.588440 5.752339 6.468404 5.518401 3.176757 3.662648 2.275076 6.745144 7.458815 6.375122 0.992166 1.565006 0.000000 5.068082 4.580617 4.518401 6.010549 5.573607 3.882693 4.657429 5.863221 3.358078 5.114493 4.710651 4.463011 3.684261 4.427304 5.228057 3.734825 4.426420 4.265987 4.778648 4.305072 4.277451 4.195334 5.736710 6.635989 5.418930 0.000000 4.147468 4.460805 3.935158 5.190123 4.766895 4.158470 5.034819 5.140652 3.696573 4.818673 4.283166 3.784485 2.911309 4.099616 4.988330 3.585691 4.204788 3.907588 4.444257 3.662516 3.782316 3.655520 5.265200 6.205818 5.010362 0.979821 0.000000 5.153146 4.101224 4.757225 5.887767 5.530136 3.319564 4.047354 5.584195 2.623183 4.702255 4.469119 4.573205 3.865665 4.907123 5.709044 4.160113 3.672992 3.666183 4.083048 5.085989 5.161857 4.909295 5.176376 6.023119 4.879256 0.978951 1.552234 0.000000 5.743367 3.561578 5.492875 5.979401 5.772839 2.732374 3.226402 5.396480 1.755895 4.242586 4.394410 5.131997 4.632540 5.988325 6.748081 5.217481 2.690301 3.142981 3.150517 6.611145 6.826680 6.333961 4.408862 5.070935 4.154265 2.805318 3.179724 1.830463 0.000000 6.519111 4.350287 6.437823 6.860841 6.703051 3.322399 3.590372 6.237690 2.353310 5.074363 5.307177 6.095797 5.588861 6.838407 7.564507 6.020031 3.123402 3.611788 3.732944 7.435255 7.577342 7.176973 5.123054 5.693385 4.929087 3.386491 3.904652 2.433761 0.965117 0.000000 5.137210 3.593696 5.521267 5.365034 5.301084 3.246477 3.793116 4.721063 2.337683 4.085481 4.249733 4.997337 4.488870 6.300053 7.119803 5.637734 1.697551 2.220546 2.227591 6.746018 7.055752 6.543421 3.677168 4.328105 3.610090 3.261294 3.373083 2.342468 0.993383 1.566472 0.000000 6.532193 3.645844 3.476581 6.428089 5.675688 2.821364 3.469831 6.309659 3.085832 4.289393 3.918892 3.915517 3.692006 2.712883 3.177867 1.725525 5.916051 6.079593 5.889362 4.301999 4.395951 3.601960 6.158622 6.953993 5.435703 2.792565 3.083847 3.029788 3.981826 4.642485 4.628115 0.000000 5.941389 3.867153 3.662425 6.198997 5.532950 3.045539 3.786725 6.081025 2.994207 4.488558 4.075233 3.936071 3.475808 3.120301 3.761207 2.227371 5.358333 5.419515 5.451008 4.039578 4.074566 3.532302 5.954937 6.807071 5.357010 1.817868 2.184208 2.175180 3.443701 4.106746 4.069441 0.983509 0.000000 6.578188 2.842190 3.564536 6.203535 5.496540 1.863490 2.512858 5.952189 2.266102 3.602203 3.424834 3.856878 3.742896 3.219999 3.685022 2.286725 5.427461 5.734706 5.347615 5.000163 5.209544 4.290130 5.567030 6.294449 4.792121 3.067799 3.369468 2.990322 3.475350 4.141615 4.117632 0.977862 1.534733 0.000000 2.767976 4.653353 3.102649 3.882464 3.448261 5.010256 5.968207 4.121802 4.730571 4.645769 3.873078 2.784213 1.807790 3.771769 4.726218 3.688260 4.530572 4.062522 4.483068 2.764889 3.257829 2.963801 4.849682 5.810773 4.693434 2.760729 1.790590 3.189630 4.426422 5.275804 4.299137 3.982400 3.353327 4.267514 0.000000 3.322623 5.209882 3.010412 4.391500 3.843830 5.535373 6.486290 4.781039 5.368859 5.187645 4.326652 2.951114 2.098730 3.346052 4.247824 3.433758 5.507292 5.040992 5.434855 1.807536 2.333308 2.165874 5.666393 6.617030 5.439939 3.184888 2.304204 3.810974 5.217587 6.056485 5.192715 4.036251 3.497169 4.503867 0.981796 0.000000 1.820115 5.112860 3.616519 3.407453 3.181616 5.668435 6.623832 3.734716 5.335637 4.964753 4.210057 3.104333 2.194717 4.555461 5.502140 4.573158 4.426492 3.815533 4.343366 3.311166 3.864831 3.658898 4.676923 5.611655 4.707263 3.527241 2.552542 3.838758 4.874973 5.704201 4.557787 4.922106 4.294377 5.131340 0.978664 1.585004 0.000000 2.751845 6.049901 6.252492 4.556489 4.923467 6.400954 7.177502 4.328626 5.674665 6.015180 5.722185 5.508587 4.728623 7.334494 8.297159 7.061156 2.774169 1.792077 3.192753 6.414387 6.777362 6.719592 4.437459 5.152619 4.966010 4.510717 3.956168 4.249511 4.410025 4.870896 3.674372 6.729142 5.940735 6.627259 3.756551 4.623386 3.222254 0.000000 3.206538 6.803570 7.093686 4.989995 5.499481 7.216744 7.955539 4.746448 6.473225 6.715226 6.474121 6.304352 5.570445 8.250909 9.213959 8.003556 3.219474 2.291778 3.629227 7.263923 7.636118 7.609056 4.838436 5.429207 5.501759 5.448159 4.915823 5.154634 5.159919 5.530245 4.358031 7.681590 6.898138 7.549893 4.654498 5.491068 4.030436 0.964940 0.000000 0.964778 6.754723 5.360362 3.207561 3.583820 7.670066 8.591488 3.751194 7.305050 6.333308 5.667865 4.646739 4.057197 6.646607 7.538458 6.846653 5.243039 4.463589 5.039815 5.176814 5.798206 5.680239 5.122255 5.847910 5.543565 5.871394 4.934318 6.029497 6.686889 7.444691 6.076737 7.340628 6.753154 7.445323 3.462675 3.828875 2.490411 3.364958 3.630743 0.000000 1.774023 5.895818 5.664972 3.793790 4.172162 6.454220 7.295495 3.731858 5.842686 5.736751 5.324099 4.895749 4.135088 6.846289 7.808362 6.695105 3.200476 2.274628 3.350036 5.814802 6.268217 6.155992 4.225631 4.989508 4.734470 4.602666 3.877530 4.471725 4.811117 5.414076 4.101999 6.603191 5.868674 6.551485 3.239023 4.052906 2.528735 0.982379 1.546633 2.405635 0.000000 0.989302 5.329830 4.298499 1.742901 2.158570 6.425193 7.321612 2.217524 6.144336 4.833418 4.220409 3.443415 3.000916 5.837540 6.729846 5.986598 4.295712 3.728950 3.873941 5.033663 5.779626 5.271917 3.658045 4.410241 4.019709 5.356401 4.447829 5.358841 5.763157 6.593534 5.129174 6.452953 5.984600 6.402175 3.019949 3.580675 2.217265 3.290796 3.731147 1.567860 2.370423 0.000000 H28O14 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 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;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;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8894,-2.8387,-.3985;.2888,2.1296,1.8129;1.9204,-.9189,1.6655;-1.7266,-1.9082,2.1579;-.7722,-1.7213,2.1941;.9756,3.1821,.5209;1.0684,4.1273,.6921;-2.1357,-1.0179,2.1193;.3454,3.1005,-.2327;-.0572,1.4781,2.4579;.3413,.6213,2.1836;.945,-.964,1.6695;.7241,-1.1042,.7217;3.6181,-.6654,.895;4.4869,-.5507,1.2985;3.4339,.1642,.3855;-2.939,1.3868,-.7532;-2.9901,.5228,-1.218;-2.8543,1.1665,.1985;2.9619,-2.778,-.7711;3.477,-2.7294,-1.5857;3.3009,-2.0481,-.2071;-2.5978,.7452,1.9312;-3.2152,1.1229,2.5698;-1.7046,1.111,2.1609;1.0848,.7053,-2.4672;.7831,-.1091,-2.0136;.4292,1.3883,-2.2183;-.7123,2.6607,-1.5636;-.9795,3.3721,-2.1586;-1.5498,2.212,-1.2737;2.973,1.5197,-.5778;2.3881,1.1862,-1.2947;2.395,2.1438,-.0954;.4897,-1.5634,-1.0111;1.2953,-2.1245,-1.0211;-.2862,-2.1528,-.9204;-3.0631,-1.0304,-2.1088;-3.9889,-1.2669,-2.2433;-2.1051,-3.7788,-.4201;-2.7083,-1.7164,-1.5016;-1.8899,-2.5686,.5533; 0.3357883 0.2797478 0.2412443 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= 798 RedAO= T EigKep= 9.00D-05 NBF= 798 NBsUse= 798 1.00D-06 EigRej= -1.00D+00 NBFU= 798 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= 855 855 855 855 855 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.75356447617 -1070.77900856166 -0.025444085481 -1070.77910700906 -0.000098447405 -1070.77912406535 -0.000017056290 -1070.77913341043 -0.000009345078 -1070.77913348872 -0.000000078294 -1070.77913350605 -0.000000017326 -1070.77913350654 -0.000000000494 -1070.77913351 8 1.067001486413e+03 -5.095885680332e+03 1.676578295250e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323049106 LenY= 11322270300 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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1.88152 1.90845 1.92407 1.94491 1.95655 2.00088 2.02625 2.04718 2.07512 2.08749 2.10110 2.11590 2.11855 2.14562 2.16059 2.17608 2.19423 2.21334 2.21653 2.22558 2.23938 2.24801 2.26729 2.27032 2.27587 2.29383 2.29972 2.31286 2.34667 2.37004 2.38333 2.41698 2.72551 2.73078 2.74302 2.75328 2.75808 2.76190 2.76672 2.76962 2.78652 2.78873 2.79843 2.80725 2.81886 2.82507 2.84438 2.85136 2.87046 2.88522 2.88649 2.89381 2.91131 2.91883 2.95933 2.96597 3.00029 3.01238 3.05711 3.08856 3.10703 3.12681 3.13302 3.14575 3.15306 3.16176 3.16914 3.19197 3.20085 3.21832 3.22786 3.23022 3.24042 3.25132 3.25340 3.25777 3.27342 3.29004 3.29830 3.31045 3.31515 3.33245 3.33365 3.33503 3.34094 3.34626 3.35912 3.36348 3.37001 3.37744 3.38387 3.38462 3.39449 3.39836 3.40518 3.41594 3.42254 3.42970 3.43587 3.44089 3.45177 3.46015 3.46517 3.47117 3.48494 3.48553 3.49309 3.49339 3.50286 3.50408 3.51513 3.52105 3.53106 3.53662 3.54078 3.54729 3.54875 3.55849 3.57611 3.57970 3.58329 3.58826 3.59747 3.61074 3.61779 3.62458 3.63236 3.65388 3.66542 3.70865 3.79509 3.80928 3.81274 3.82485 3.83992 3.84559 3.86045 3.91031 3.91717 3.94030 3.96149 3.97429 4.00244 4.01190 4.02365 4.02935 4.03472 4.04072 4.05755 4.06548 4.07093 4.11967 4.13149 4.14000 4.14363 4.15167 4.15571 4.16073 4.17949 4.19284 4.20681 4.20884 4.22320 4.22448 4.23591 4.24095 4.25520 4.26540 4.27756 4.29230 4.31281 4.31973 4.32644 4.33669 4.35071 4.35561 4.36056 4.37363 4.37645 4.38491 4.39057 4.40322 4.41111 4.43381 4.43767 4.47679 4.63908 4.64408 4.64560 4.64948 4.65496 4.65938 4.66330 4.73034 4.73522 4.75263 4.75960 4.76458 4.79436 4.80183 4.83126 4.83564 4.84158 4.85611 4.86877 4.87484 4.89447 4.89853 4.90704 4.91269 4.92329 4.92480 4.93778 4.95667 5.02968 5.03623 5.04723 5.05658 5.06873 5.10315 5.10801 5.11351 5.14690 5.15464 5.15600 5.16241 5.17302 5.18160 5.19440 5.20564 5.21548 5.22443 5.23705 5.24365 5.24658 5.25485 5.26108 5.26703 5.26942 5.27369 5.28685 5.28956 5.29257 5.29421 5.30649 5.31003 5.31468 5.32238 5.33129 5.33242 5.34792 5.35251 5.36185 5.36447 5.37093 5.38053 5.38984 5.39559 5.40199 5.40335 5.41121 5.41644 5.41813 5.42520 5.42835 5.43243 5.44071 5.44568 5.45866 5.46256 5.46793 5.47595 5.47729 5.48227 5.49165 5.49555 5.50432 5.51049 5.53655 5.55145 5.55980 5.57098 5.57672 5.58160 5.58569 5.58709 5.58946 5.59162 5.59263 5.59578 5.59879 5.60480 5.60855 5.61490 5.62092 5.62494 5.63771 5.64014 5.65088 5.65263 5.67496 5.68295 5.68725 5.69389 5.72144 5.73576 5.74029 5.75801 5.76183 5.76815 5.77528 5.78207 5.79102 5.80363 5.81000 5.83388 5.86967 5.88115 5.90589 5.91959 5.93887 5.95123 5.96113 5.96536 5.98534 6.00293 6.93900 6.94733 6.94893 6.95889 6.96695 6.97561 6.97674 6.98842 6.99388 7.00146 7.00698 7.01330 7.02294 7.02388 7.03153 7.04092 7.04647 7.05732 7.06897 7.07864 7.08744 7.09810 7.10837 7.12263 7.13788 7.16017 7.17134 7.18576 14.36589 14.37902 14.38249 14.38391 14.38467 14.38615 14.39100 14.39121 14.39429 14.39504 14.39858 14.40102 14.40516 14.40783 14.41088 14.41461 14.41933 14.42019 14.42501 14.43061 14.43536 14.44123 14.44531 14.45129 14.45312 14.45543 14.45996 14.46172 14.46471 14.47031 14.47752 14.48179 14.48449 14.48663 14.49599 14.49926 14.50363 14.50679 14.51656 14.52380 14.53371 14.56512 14.66512 14.66967 14.67112 14.67230 14.67454 14.67762 14.67947 14.68337 14.69322 14.69649 14.70321 14.70902 14.71732 14.76041 15.05051 15.05241 15.05871 15.06360 15.06414 15.06990 15.07057 15.07197 15.07746 15.07904 15.08605 15.08730 15.09291 15.13147 50.00341 50.00720 50.02015 50.02694 50.03404 50.04113 50.04566 50.05443 50.06751 50.07356 50.09499 50.10713 50.11118 50.12738 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 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 H H -0.782273 0.457581 0.372839 -0.771539 0.340386 -0.767320 0.305654 0.421457 0.477669 -0.971531 0.494736 -0.869567 0.518324 -0.763264 0.311824 0.473110 -0.930864 0.470073 0.464621 -0.787310 0.292184 0.475773 -0.815927 0.300681 0.523186 -0.886469 0.431014 0.448477 -0.823874 0.301087 0.530171 -0.820081 0.421192 0.393348 -0.931787 0.481127 0.444652 -0.814003 0.304957 0.299811 0.495203 0.484672 -0.00000 -1.5798 1.2353 0.6279 2.1014 -74.8934 -69.2065 -111.3151 2.5714 5.1307 8.6125 10.2449 15.9319 -26.1768 2.5714 5.1307 8.6125 15.0717 80.9954 2.2878 -41.7644 -60.1372 26.5591 -12.5707 12.6878 -42.6842 -4.7477 -2153.8417 -1466.0246 -1699.1971 -7.5179 128.7338 226.2395 40.2781 0.7187 12.1860 -800.7507 -556.8785 -557.0143 189.8017 52.6549 -123.8079 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 05-Nov-2024 0 Single Point 14H2O CONF446 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7791335 RMSD=5.936e-09 Dipole=-0.8144361,-0.1280653,0.0618282 Quadrupole=7.0506927,-20.2104641,13.1597714,-3.3805598,-1.4080822,4.3195737 PG=C01 [X(H28O14)] 0 0.2404354713 -0.7886748245 -3.3285048429 0 -1.2801920522 -0.9375475733 2.3269508188 0 1.8471790368 -1.6747659896 1.0410957202 0 -0.5199109058 -2.8431900064 -1.7073413101 0 0.1207353368 -2.7162189159 -0.9858178532 0 -1.1925383006 0.6988229048 3.0775062445 0 -1.7040646767 0.8709453578 3.8775191671 0 -1.3690003178 -2.5447279662 -1.3183704494 0 -1.5447069671 1.3110922125 2.389808373 0 -1.2513676657 -1.7977849428 1.8585767523 0 -0.3893915872 -1.7935362053 1.3840286947 0 1.1001762734 -1.7929717863 0.4233691907 0 1.1329607404 -0.9776649606 -0.1252675988 0 3.1433511629 -0.6957236529 1.9906051857 0 3.7109174604 -0.9453075806 2.7297764043 0 2.5703733922 0.0448932254 2.3147122935 0 -3.0601444452 0.8787156095 -1.0029860211 0 -2.525404453 1.0128456633 -1.8160697015 0 -2.9868205671 -0.0771658795 -0.7972209967 0 4.0992367205 0.0732247455 -0.4922182699 0 4.5855429041 0.9033204502 -0.417076239 0 3.8595261923 -0.1702245295 0.4291883849 0 -2.7601296338 -1.814041215 -0.3758134941 0 -3.5581859223 -2.3445544067 -0.2606133488 0 -2.2998556273 -1.8130051386 0.5031291611 0 0.7604283677 2.6565150858 0.3519474899 0 0.9464470467 1.9239749698 -0.2716157134 0 -0.1985648422 2.590465697 0.5371900823 0 -1.946761912 2.2970642477 0.9936069336 0 -2.5039307872 3.0687337727 1.1534205632 0 -2.3817271908 1.7879473768 0.2598389362 0 1.5246092215 1.3608301744 2.7047428062 0 1.3535482118 1.8575335405 1.8732894207 0 0.6316313114 1.0644520918 2.9711336921 0 1.4478793344 0.460859759 -1.1738744463 0 2.4218380432 0.3605687061 -1.1012764877 0 1.1716438623 0.0960936684 -2.0389884128 0 -1.5418607379 1.3075517281 -3.2848550072 0 -2.1173796356 1.2584428794 -4.0578202398 0 0.6318319487 -1.1113216338 -4.1491780481 0 -0.9319718973 0.5420902818 -3.3695471968 0 -0.0455866692 -1.5858584684 -2.8172231495