Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 14H2O CONF11 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:-1.8569,-.6564,.7526;1.8462,-2.7462,-3.0479;2.2048,1.2645,.9051;-.5288,1.3402,-.4609;-1.02,.5898,-.0457;.3255,.0573,3.7512;.3624,-.7151,3.1539;-.6217,2.0863,.1708;-.5641,.4228,3.5953;1.363,-2.1309,-2.4871;1.7041,-1.2377,-2.7295;2.1372,.8539,.0222;1.1895,.9719,-.2045;.2182,-2.0041,1.877;.9801,-2.0105,1.2362;.0897,-2.9165,2.1542;2.2341,-1.8509,.1869;2.2752,-.8668,.1581;1.9293,-2.0908,-.7075;-.681,3.1681,1.6076;.191,2.9123,1.9598;-1.2989,2.6007,2.0998;-2.1661,1.0872,2.8545;-2.9935,1.0123,3.3397;-2.2304,.4519,2.113;-1.2639,-1.5178,-3.2962;-.3878,-1.8533,-3.0283;-1.1388,-.5516,-3.3155;1.7378,1.9885,2.5271;2.3629,2.3749,3.148;1.2769,1.2635,3.0183;-2.967,-2.022,-1.2743;-2.3443,-1.8367,-2.0186;-3.7775,-1.5632,-1.5149;-.5249,1.1892,-3.1232;-.6123,1.3511,-2.1551;-.8781,1.9698,-3.5607;2.151,.4226,-3.0522;2.4043,.7148,-2.1679;-1.1463,-1.2299,1.114;1.2504,.784,-3.1713;-2.3079,-1.1744,.0418; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6520737/Gau-1923374.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6520737/" chk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF11/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 CONF11 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 R49 1 1 1 1 2 3 3 4 4 4 4 6 6 6 7 8 9 10 10 10 11 12 12 14 14 14 15 17 17 20 20 21 22 23 23 26 26 26 28 29 29 32 32 32 35 35 35 38 38 5 25 40 42 10 12 29 5 8 13 36 7 9 31 14 20 23 11 19 27 38 13 18 15 16 40 17 18 19 21 22 29 23 24 25 27 28 33 35 30 31 33 34 42 36 37 41 39 41 1.7002 1.7941 0.9821 0.9884 0.9626 0.976 1.8366 0.9883 0.982 1.776 1.6963 0.9771 0.9743 1.7022 1.8201 1.7995 1.886 0.9863 1.868 1.8534 1.7494 0.9815 1.7316 0.9956 0.9622 1.7445 1.6428 0.9854 0.9749 0.9746 0.9725 1.8889 1.9007 0.9621 0.9785 0.9757 0.9745 1.7033 1.8559 0.9621 0.9895 0.988 0.9619 1.6985 0.9855 0.962 1.8215 0.9651 0.9777 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 5 5 5 25 25 40 12 5 5 5 8 8 13 7 7 9 2 2 2 11 11 19 3 3 13 7 7 7 15 15 16 15 15 18 8 8 21 20 9 9 9 22 22 24 1 27 27 28 3 3 3 21 21 30 33 33 34 28 28 28 36 36 37 11 11 39 1 1 1 1 1 1 3 4 4 4 4 4 4 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 14 14 14 17 17 17 20 20 20 22 23 23 23 23 23 23 25 26 26 26 29 29 29 29 29 29 32 32 32 35 35 35 35 35 35 38 38 38 25 40 42 40 42 42 29 8 13 36 13 36 36 9 31 31 11 19 27 19 27 27 13 18 18 15 16 40 16 40 40 18 19 19 21 22 22 23 22 24 25 24 25 25 23 28 33 33 21 30 31 30 31 31 34 42 42 36 37 41 37 41 41 39 41 41 90.3255 104.1643 105.7251 103.4339 140.7228 106.7857 161.2752 105.0499 105.2349 113.5768 98.9894 129.2683 101.1319 103.4862 106.0089 100.1132 105.1968 114.6137 113.5671 96.3046 96.8539 124.1499 103.0221 109.9711 102.3857 113.2932 118.6877 93.1263 106.3532 108.6584 116.2528 98.4866 108.8726 103.4178 95.8109 94.2617 103.4431 162.8147 92.8035 120.329 97.1674 130.8918 104.2471 105.9719 164.1527 103.3608 107.4091 106.3784 97.802 124.2623 105.5436 121.9738 97.2392 106.0578 104.664 104.2104 106.4268 103.0905 126.3358 96.3711 106.3163 98.5647 121.7597 100.6826 97.9325 103.9763 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 1 6 4 6 10 4 14 12 10 20 10 26 6 26 4 1 35 1 1 6 4 6 10 4 14 12 10 20 10 26 6 26 4 1 35 1 5 7 8 9 11 13 15 18 19 21 27 28 31 33 36 40 41 42 5 7 8 9 11 13 15 18 19 21 27 28 31 33 36 40 41 42 4 14 20 23 38 12 17 17 17 29 26 35 29 32 35 14 38 32 4 14 20 23 38 12 17 17 17 29 26 35 29 32 35 14 38 32 2 3 3 2 1 2 4 1 1 1 1 1 2 3 2 2 3 2 2 3 3 2 1 2 4 1 1 1 1 1 2 3 2 2 3 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 -2 182.3968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.5546 172.071 166.6228 173.3733 187.0214 175.1624 173.5198 176.8546 165.8377 176.8609 174.9708 178.0399 179.75 167.4811 183.6086 173.2588 175.4502 182.154 189.3905 190.6173 183.9416 181.2575 180.6753 176.5451 176.1756 192.7421 179.599 168.8269 166.9726 173.611 180.1617 181.737 170.821 169.3303 182.6895 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 25 25 25 40 40 40 42 42 42 5 5 5 25 25 25 42 42 42 5 40 42 5 5 25 25 40 40 29 29 12 12 12 5 5 8 8 36 36 5 5 13 13 36 36 5 5 5 8 8 8 13 13 13 9 9 9 31 31 31 7 7 7 31 31 31 7 7 7 9 9 9 2 2 11 11 27 27 2 2 11 11 19 19 2 2 19 19 27 27 3 3 13 13 7 7 16 16 40 40 8 8 8 22 22 22 8 21 20 20 20 9 22 24 27 27 28 28 27 27 27 33 33 33 28 28 36 36 37 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 20 20 20 20 20 20 20 20 22 22 22 23 23 23 26 26 26 26 26 26 26 26 26 26 35 35 35 35 35 35 4 4 4 4 4 4 4 4 4 14 14 14 14 14 14 14 14 14 25 25 25 32 32 32 32 32 32 12 12 29 29 29 12 12 12 12 12 12 20 20 20 20 20 20 35 35 35 35 35 35 35 35 35 14 14 14 14 14 14 23 23 23 23 23 23 29 29 29 29 29 29 17 17 17 17 17 17 26 26 26 26 26 26 38 38 38 38 38 38 17 17 17 17 17 17 17 17 17 17 29 29 29 29 29 29 22 22 23 23 23 25 25 25 32 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 8 13 36 8 13 36 8 13 36 7 15 16 7 15 16 7 15 16 23 23 23 33 34 33 34 33 34 13 18 21 30 31 3 18 3 18 3 18 21 22 21 22 21 22 28 37 41 28 37 41 28 37 41 15 16 40 15 16 40 22 24 25 22 24 25 3 21 30 3 21 30 15 18 15 18 15 18 28 33 28 33 28 33 39 41 39 41 39 41 15 19 15 19 18 19 18 19 18 19 3 30 31 3 30 31 23 23 9 24 25 1 1 1 34 42 34 42 36 37 41 36 37 41 11 39 11 39 11 39 0.1724 103.3911 -146.1383 -103.482 -0.2633 110.2073 143.7621 -113.0192 -2.5486 76.5539 -38.1179 -160.1113 -15.4065 -130.0784 107.9283 -171.3481 73.9801 -48.0133 -54.6704 49.9815 -170.4594 27.0307 -82.741 135.3327 25.561 -82.1062 168.1221 14.9046 -93.6546 -37.8139 -175.5485 61.9814 -85.9237 27.71 21.7748 135.4086 154.6009 -91.7654 95.0041 -8.5383 -11.2899 -114.8323 -123.5767 132.8809 -12.8336 123.8356 -109.6578 -153.0376 -16.3684 110.1381 97.0414 -126.2895 0.2171 126.9028 -104.3496 16.4993 24.2352 152.9828 -86.1683 -111.7625 104.7098 -7.4361 -4.7935 -148.3212 99.5328 4.168 103.125 -131.1487 -102.292 -3.3349 122.3914 -129.5695 129.4056 122.1229 21.0981 22.494 -78.5309 -125.0506 125.238 -16.4311 -126.1425 83.2542 -26.4572 -125.4587 129.2008 -7.0958 -112.4362 117.7662 12.4258 55.6163 166.1347 -52.5412 57.9772 -38.6327 -145.2904 -171.4876 81.8547 61.4017 -45.256 17.617 158.283 -88.4208 111.7686 -107.5653 5.7308 42.379 -54.64 51.8995 -172.7682 -46.2245 -36.909 57.84 -161.3369 171.6647 60.0795 61.5532 -50.032 -81.2397 155.1702 17.968 28.6022 -94.9879 127.8099 -16.4755 -117.601 87.1051 -14.0203 -157.6641 101.2105 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1294.8107354357 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= 1.54D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Berny optimization. local minimum Step number 26 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00039 0.00177 0.00264 0.00302 0.00323 0.00374 0.00415 0.00480 0.00509 0.00543 0.00650 0.00698 0.00779 0.00820 0.00902 0.01005 0.01091 0.01115 0.01193 0.01381 0.01415 0.01739 0.01836 0.01927 0.02120 0.02190 0.02491 0.02738 0.02831 0.02927 0.03022 0.03232 0.03448 0.03517 0.03615 0.03653 0.03766 0.03892 0.04099 0.04164 0.04222 0.04372 0.04564 0.04586 0.04703 0.04770 0.04869 0.04949 0.05040 0.05063 0.05245 0.05353 0.05415 0.05574 0.05622 0.05652 0.05772 0.05807 0.05856 0.05939 0.06004 0.06194 0.06223 0.06304 0.06376 0.06510 0.06541 0.06596 0.06646 0.06752 0.06797 0.06879 0.07055 0.07180 0.07300 0.07385 0.07442 0.07639 0.07845 0.07943 0.08049 0.08132 0.08383 0.08813 0.08960 0.09538 0.09680 0.09944 0.10506 0.12596 0.13890 0.14547 0.37109 0.39853 0.41077 0.42178 0.42411 0.43401 0.46076 0.46994 0.47292 0.48130 0.48413 0.48599 0.49240 0.49412 0.49518 0.50425 0.50713 0.50856 0.51444 0.51906 0.52148 0.54151 0.54932 0.55016 0.55031 0.55038 0.55054 0.55892 -9.70156269e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 3.32084 3.38935 1.85509 1.86110 1.82414 1.84976 3.47403 1.86291 1.85532 3.37883 3.28827 1.85183 1.84784 3.29328 3.43744 3.45972 3.52350 1.86707 3.52301 3.49668 3.34099 1.85972 3.36008 1.87401 1.82338 3.37545 3.23075 1.86093 1.84757 1.84735 1.84688 3.55133 3.50424 1.82311 1.85516 1.84968 1.84972 3.30154 3.45987 1.82321 1.86957 1.86705 1.82361 3.32438 1.86132 1.82319 3.47059 1.83925 1.85128 1.49506 1.88518 1.82629 1.85704 2.44376 1.86220 2.82507 1.83796 1.80625 2.03083 1.67703 2.32564 1.64124 1.81623 1.89130 1.78884 1.84882 2.04614 2.04912 1.61027 1.67509 2.08744 1.80619 1.89061 1.84186 1.96602 2.10131 1.54299 1.86026 1.88628 2.08923 1.73871 1.93967 1.81222 1.69891 1.59171 1.81716 2.89239 1.53246 2.13781 1.67783 2.26745 1.89691 1.85816 2.82926 1.81060 1.93835 1.88639 1.66871 2.20538 1.83700 2.15672 1.64820 1.85509 1.83680 1.81484 1.94376 1.81997 2.18485 1.62315 1.85853 1.74653 2.16499 1.78714 1.73785 1.81076 3.14928 3.10048 2.99058 2.94388 2.94671 3.22067 3.02219 3.06910 3.07425 2.91971 3.08804 3.07112 3.09287 3.11490 2.90053 3.18955 3.01846 3.04648 3.17065 3.25751 3.32872 3.18629 3.14042 3.16201 3.06823 3.11178 3.37749 3.14319 2.94982 2.98096 2.98147 3.16604 3.13781 2.98453 2.97777 3.18572 0.12343 1.86654 -2.64549 -1.72194 0.02118 1.79233 2.58004 -1.96003 -0.18888 1.27300 -0.68816 -2.85482 -0.27149 -2.23266 1.88387 -3.04594 1.27607 -0.89058 -1.09625 0.78023 -2.97588 0.54352 -1.41428 2.25989 0.30208 -1.42341 2.90197 0.32107 -1.62818 -0.68461 -3.12220 0.99371 -1.50468 0.46937 0.36194 2.33599 2.70482 -1.60431 1.61683 -0.19929 -0.19639 -2.01251 -1.90958 2.55748 -0.15825 2.20837 -1.79231 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0.00012 0.00009 0.00021 -0.00023 0.00004 0.00004 -0.00041 -0.00013 -0.00072 -0.00090 0.00097 0.00060 0.00110 -0.00026 -0.00061 -0.00022 -0.00005 0.00018 -0.00012 0.00011 -0.00027 -0.00015 -0.00038 -0.00027 -0.00015 -0.00038 0.00028 0.00031 0.00016 0.00020 0.00035 0.00039 3.32086 3.38888 1.85509 1.86109 1.82413 1.84978 3.47392 1.86289 1.85530 3.37918 3.28839 1.85184 1.84784 3.29343 3.43731 3.45984 3.52363 1.86710 3.52339 3.49631 3.34073 1.85966 3.35987 1.87403 1.82337 3.37541 3.23050 1.86094 1.84755 1.84730 1.84688 3.55179 3.50439 1.82310 1.85519 1.84970 1.84968 3.30138 3.46041 1.82321 1.86954 1.86706 1.82361 3.32443 1.86130 1.82318 3.47039 1.83926 1.85129 1.49501 1.88530 1.82646 1.85709 2.44360 1.86219 2.82518 1.83799 1.80656 2.03055 1.67682 2.32570 1.64159 1.81622 1.89119 1.78884 1.84885 2.04624 2.04915 1.61024 1.67491 2.08738 1.80624 1.89071 1.84175 1.96650 2.10125 1.54294 1.86029 1.88622 2.08891 1.73874 1.93946 1.81227 1.69913 1.59151 1.81724 2.89234 1.53210 2.13778 1.67783 2.26753 1.89720 1.85815 2.82930 1.81055 1.93838 1.88655 1.66848 2.20495 1.83717 2.15721 1.64829 1.85512 1.83679 1.81458 1.94365 1.81984 2.18465 1.62326 1.85860 1.74643 2.16519 1.78710 1.73770 1.81077 3.14917 3.10026 2.99049 2.94393 2.94691 3.22052 3.02232 3.06911 3.07433 2.91960 3.08807 3.07111 3.09274 3.11501 2.90032 3.18945 3.01880 3.04639 3.17110 3.25733 3.32854 3.18583 3.14008 3.16204 3.06808 3.11215 3.37764 3.14322 2.95006 2.98068 2.98113 3.16603 3.13804 2.98444 2.97782 3.18564 0.12364 1.86653 -2.64510 -1.72175 0.02114 1.79269 2.58011 -1.96018 -0.18863 1.27333 -0.68833 -2.85470 -0.27114 -2.23280 1.88402 -3.04541 1.27612 -0.89024 -1.09612 0.78046 -2.97591 0.54338 -1.41424 2.25988 0.30226 -1.42373 2.90184 0.32097 -1.62822 -0.68462 -3.12228 0.99375 -1.50459 0.46955 0.36206 2.33621 2.70503 -1.60401 1.61702 -0.19917 -0.19649 -2.01268 -1.90989 2.55710 -0.15849 2.20794 -1.79260 -2.86512 -0.49870 1.78395 1.67600 -2.24076 0.04188 2.15192 -1.87634 0.26793 0.29088 2.54581 -1.59310 -2.03253 1.83184 -0.13758 -0.10587 -2.52469 1.78907 0.20038 1.86690 -2.21724 -1.68791 -0.02139 2.17766 -2.20244 2.28862 2.20942 0.41730 0.54073 -1.25140 -2.15644 2.15581 -0.23857 -2.20950 1.39936 -0.57157 -2.23111 2.21270 -0.15008 -1.98946 1.93688 0.09750 1.03855 3.02429 -0.87824 1.10750 -0.65467 -2.53805 -3.01126 1.38854 0.97829 -0.90509 0.29807 2.78997 -1.54117 1.89332 -1.89796 0.05408 0.53612 -1.17232 1.15303 -2.82726 -0.51770 -0.53102 1.03507 -2.73912 -3.12732 1.10843 1.18622 -0.86121 -1.53432 2.58843 0.21705 0.47899 -1.68144 2.23036 -0.15184 -1.95647 1.67192 -0.13270 -2.55627 1.92229 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.001430 0.000324 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.819269e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 1 2 3 3 4 4 4 4 6 6 6 7 8 9 10 10 10 11 12 12 14 14 14 15 17 17 20 20 21 22 23 23 26 26 26 28 29 29 32 32 32 35 35 35 38 38 5 25 40 42 10 12 29 5 8 13 36 7 9 31 14 20 23 11 19 27 38 13 18 15 16 40 17 18 19 21 22 29 23 24 25 27 28 33 35 30 31 33 34 42 36 37 41 39 41 1.7573 1.7936 0.9817 0.9849 0.9653 0.9789 1.8384 0.9858 0.9818 1.788 1.7401 0.9799 0.9778 1.7427 1.819 1.8308 1.8646 0.988 1.8643 1.8504 1.768 0.9841 1.7781 0.9917 0.9649 1.7862 1.7096 0.9848 0.9777 0.9776 0.9773 1.8793 1.8544 0.9647 0.9817 0.9788 0.9788 1.7471 1.8309 0.9648 0.9893 0.988 0.965 1.7592 0.985 0.9648 1.8366 0.9733 0.9797 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 5 5 5 25 25 40 12 5 5 5 8 8 13 7 7 9 2 2 2 11 11 19 3 3 13 7 7 7 15 15 16 15 15 18 8 8 21 20 9 9 9 22 22 24 1 27 27 28 3 3 3 21 21 30 33 33 34 28 28 28 36 36 37 11 11 39 1 1 1 1 1 1 3 4 4 4 4 4 4 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 14 14 14 17 17 17 20 20 20 22 23 23 23 23 23 23 25 26 26 26 29 29 29 29 29 29 32 32 32 35 35 35 35 35 35 38 38 38 25 40 42 40 42 42 29 8 13 36 13 36 36 9 31 31 11 19 27 19 27 27 13 18 18 15 16 40 16 40 40 18 19 19 21 22 22 23 22 24 25 24 25 25 23 28 33 33 21 30 31 30 31 31 34 42 42 36 37 41 37 41 41 39 41 41 85.6605 108.0128 104.6387 106.4006 140.017 106.6962 161.8647 105.3071 103.4903 116.3579 96.0866 133.2495 94.036 104.0621 108.3638 102.4931 105.9298 117.2351 117.4057 92.2618 95.9757 119.6013 103.487 108.3242 105.5306 112.6446 120.3963 88.4071 106.5852 108.0761 119.7043 99.6208 111.1347 103.8328 97.3406 91.1981 104.1158 165.7218 87.8034 122.4876 96.1328 129.9152 108.685 106.4646 162.1045 103.7397 111.0594 108.0823 95.6099 126.3592 105.2523 123.5707 94.4346 106.2888 105.2409 103.9828 111.369 104.2764 125.1828 92.9995 106.4858 100.069 124.0445 102.3955 99.5714 103.7487 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 1 6 4 6 10 4 14 12 10 20 10 26 6 26 4 1 35 1 1 6 4 6 10 4 14 12 10 20 10 26 6 26 4 1 35 5 7 8 9 11 13 15 18 19 21 27 28 31 33 36 40 41 42 5 7 8 9 11 13 15 18 19 21 27 28 31 33 36 40 41 4 14 20 23 38 12 17 17 17 29 26 35 29 32 35 14 38 32 4 14 20 23 38 12 17 17 17 29 26 35 29 32 35 14 38 2 3 3 2 1 2 4 1 1 1 1 1 2 3 2 2 3 2 2 3 3 2 1 2 4 1 1 1 1 1 2 3 2 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 -2 180.4404 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.6443 171.3474 168.6721 168.8339 184.5309 173.1589 175.8464 176.1418 167.2872 176.9316 175.9623 177.2083 178.4704 166.1882 182.7477 172.945 174.5503 181.6647 186.6419 190.7216 182.5607 179.9327 181.1696 175.7969 178.292 193.5158 180.0914 169.0125 170.7965 170.8256 181.4007 179.7831 171.0012 170.6134 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 25 25 25 40 40 40 42 42 42 5 5 5 25 25 25 42 42 42 5 40 42 5 5 25 25 40 40 29 29 12 12 12 5 5 8 8 36 36 5 5 13 13 36 36 5 5 5 8 8 8 13 13 13 9 9 9 31 31 31 7 7 7 31 31 31 7 7 7 9 9 9 2 2 11 11 27 27 2 2 11 11 19 19 2 2 19 19 27 27 3 3 13 13 7 7 16 16 40 40 8 8 8 22 22 22 8 21 20 20 20 9 22 24 27 27 28 28 27 27 27 33 33 33 28 28 36 36 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 20 20 20 20 20 20 20 20 22 22 22 23 23 23 26 26 26 26 26 26 26 26 26 26 35 35 35 35 35 4 4 4 4 4 4 4 4 4 14 14 14 14 14 14 14 14 14 25 25 25 32 32 32 32 32 32 12 12 29 29 29 12 12 12 12 12 12 20 20 20 20 20 20 35 35 35 35 35 35 35 35 35 14 14 14 14 14 14 23 23 23 23 23 23 29 29 29 29 29 29 17 17 17 17 17 17 26 26 26 26 26 26 38 38 38 38 38 38 17 17 17 17 17 17 17 17 17 17 29 29 29 29 29 29 22 22 23 23 23 25 25 25 32 32 32 32 35 35 35 35 35 35 38 38 38 38 38 8 13 36 8 13 36 8 13 36 7 15 16 7 15 16 7 15 16 23 23 23 33 34 33 34 33 34 13 18 21 30 31 3 18 3 18 3 18 21 22 21 22 21 22 28 37 41 28 37 41 28 37 41 15 16 40 15 16 40 22 24 25 22 24 25 3 21 30 3 21 30 15 18 15 18 15 18 28 33 28 33 28 33 39 41 39 41 39 41 15 19 15 19 18 19 18 19 18 19 3 30 31 3 30 31 23 23 9 24 25 1 1 1 34 42 34 42 36 37 41 36 37 41 11 39 11 39 11 7.0717 106.9449 -151.5753 -98.6599 1.2133 102.6931 147.8252 -112.3016 -10.8219 72.9378 -39.4289 -163.569 -15.5554 -127.9221 107.9378 -174.5197 73.1136 -51.0265 -62.8102 44.7037 -170.5052 31.1416 -81.0324 129.482 17.308 -81.5552 166.2708 18.3959 -93.288 -39.2251 -178.8888 56.9354 -86.2118 26.8928 20.7377 133.8422 154.975 -91.9205 92.6378 -11.4186 -11.252 -115.3084 -109.411 146.5326 -9.0671 126.5302 -102.6916 -164.1691 -28.5718 102.2064 96.0164 -128.3863 2.3919 123.3345 -107.4933 15.3875 16.7042 145.8764 -91.2428 -116.4498 104.9521 -7.8936 -6.0559 -144.6541 102.5003 11.4636 106.9631 -127.0726 -96.7324 -1.2329 124.7314 -126.1728 131.1453 126.6077 23.9257 30.984 -71.6979 -123.5714 123.5156 -13.683 -126.596 80.1694 -32.7436 -127.8345 126.7767 -8.6017 -113.9905 110.976 5.5872 59.5103 173.2949 -50.3126 63.4721 -37.5118 -145.4197 -172.5184 79.5738 56.045 -51.8629 17.0656 159.8666 -88.3053 108.4769 -108.7221 3.106 30.759 -67.1172 66.0079 -162.0243 -29.7249 -30.4102 59.3402 -156.9273 -179.1793 63.4981 67.9723 -49.3503 -87.8948 148.3149 12.4577 27.4594 -96.3309 127.8119 -8.7158 -112.1151 95.7846 -7.6147 -146.4837 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0451854507 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 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0.3897004 0.2518295 0.2332747 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= 490 490 490 490 490 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= 1.76D-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= 489 489 489 489 489 MxSgAt= 42 MxSgA2= 42. 1 6.34957183e-01 1.42599591e+00 -2.95378384e-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 -0.001144949 0.000589761 0.000844786 0.001215641 -0.002368451 -0.001415145 -0.000357155 0.001050376 0.002345661 0.000584051 0.000184623 -0.001123456 -0.000739638 0.000046381 0.000453529 0.001352133 0.000209124 0.002297746 0.000033841 -0.002584892 -0.002001003 -0.000051700 0.000303878 0.000124610 -0.003285075 0.001491367 -0.000642050 -0.001834830 -0.000359492 0.001989334 0.000553179 0.001180725 -0.000556071 0.003135458 -0.000538344 -0.002936528 -0.002148685 0.001040761 -0.000876942 -0.000609587 0.001586841 0.001513126 0.000111718 -0.000545226 0.000090799 -0.000456570 -0.002640259 0.001025763 0.002299739 -0.001424336 0.000950254 0.000368668 0.002013925 -0.000273885 -0.000610235 -0.000978439 -0.003113168 -0.000353971 0.002759389 -0.001330005 0.003198187 -0.000864960 0.000934756 -0.002544732 -0.002297121 0.001776402 0.002716855 0.002240861 0.000810100 -0.002396157 0.000175789 0.001591543 -0.000157034 -0.001830092 -0.002539826 -0.002205873 -0.001719597 -0.001291144 0.003187764 -0.001173480 0.000609549 0.000913801 0.003564028 -0.000227382 -0.000347574 0.001288084 -0.002712075 0.001829408 0.001229419 0.001722245 -0.000189211 -0.000602392 0.000778650 -0.000352553 -0.002198604 0.001555058 0.001005828 0.000007565 -0.001640051 -0.003477247 0.000999692 -0.000657080 0.000680293 -0.002643532 -0.002172618 0.000086627 0.000730414 0.002385286 -0.001004041 0.002130949 -0.001566824 0.001468292 -0.001402185 -0.002035681 0.001334390 0.001199870 0.004361197 0.000896813 -0.001055889 0.000816479 -0.003105718 0.001047699 -0.000488416 0.000399850 0.000155768 0.000622476 0.004361197 0.001642539 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1070.74579657815 -1070.74579728630 -0.000000708154 -1070.74579728698 -0.000000000679 -1070.74579729441 -0.000000007430 -1070.74579729457 -0.000000000159 -1070.74579729 5 1.067092295586e+03 -5.109899589015e+03 1.682751813644e+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) PT27720.400S Tue Nov 5 06:48:50 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 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 -0.900795 0.334573 0.414434 -0.867019 0.444516 -0.713016 0.379176 0.422143 0.353675 -0.752497 0.410896 -0.813028 0.385596 -0.805262 0.449019 0.345437 -0.783005 0.406185 0.380957 -0.715017 0.370991 0.363820 -0.741775 0.356248 0.379679 -0.733740 0.368736 0.365359 -0.787694 0.346362 0.418847 -0.771723 0.442273 0.315743 -0.761419 0.407342 0.347681 -0.700524 0.336823 0.417010 0.386045 0.496951 -0.00000 -19.13062 -19.12923 -19.12842 -19.12737 -19.12658 -19.12142 -19.11886 -19.11798 -19.11707 -19.11561 -19.11483 -19.11480 -19.11382 -19.11271 -1.02942 -1.02453 -1.02008 -1.01855 -1.01683 -1.01337 -1.01140 -1.00555 -1.00302 -1.00020 -0.99750 -0.99492 -0.98993 -0.98751 -0.54769 -0.54443 -0.54065 -0.53947 -0.53721 -0.53265 -0.53216 -0.52932 -0.52732 -0.52208 -0.52182 -0.52110 -0.51939 -0.51612 -0.44459 -0.44098 -0.42896 -0.42334 -0.41553 -0.41381 -0.40213 -0.39724 -0.39526 -0.39140 -0.38467 -0.37864 -0.37452 -0.36237 -0.33005 -0.32960 -0.32852 -0.32665 -0.32559 -0.32321 -0.32181 -0.32110 -0.31886 -0.31805 -0.31723 -0.31518 -0.31470 -0.31257 -0.00014 0.02685 0.03825 0.04103 0.05738 0.06114 0.07447 0.08028 0.09438 0.09973 0.10080 0.10766 0.10980 0.11087 0.12019 0.12375 0.12855 0.13405 0.13978 0.14561 0.15154 0.15577 0.15936 0.16028 0.16897 0.17101 0.18076 0.18199 0.18471 0.19250 0.19415 0.19755 0.20322 0.20715 0.21421 0.21709 0.22081 0.22726 0.22804 0.22947 0.23590 0.23832 0.24076 0.24665 0.25107 0.25316 0.25727 0.26335 0.26542 0.26767 0.27189 0.27422 0.27647 0.27839 0.28124 0.28362 0.28682 0.28793 0.28961 0.29190 0.29872 0.30278 0.30752 0.30767 0.31623 0.32121 0.32500 0.33600 0.34656 0.36160 0.38897 0.40295 0.41791 0.42636 0.44177 0.45842 0.46508 0.47020 0.47664 0.48358 0.49087 0.50850 0.51267 0.51832 0.52604 0.53101 0.54437 0.55141 0.55631 0.56290 0.57201 0.57875 0.58120 0.58945 0.59168 0.59716 0.61407 0.61570 0.62385 0.62983 0.63578 0.63982 0.64743 0.65539 0.66616 0.67175 0.67496 0.68343 0.69170 0.70801 0.71416 0.72535 0.94452 0.94754 0.95199 0.96292 0.97107 0.97171 0.97802 0.98759 0.99111 1.00182 1.01033 1.01966 1.02853 1.03673 1.03958 1.04395 1.04587 1.05175 1.05637 1.05864 1.06468 1.06815 1.07517 1.07682 1.08323 1.09083 1.09597 1.10388 1.10802 1.11377 1.11552 1.11641 1.12715 1.13206 1.13732 1.14088 1.15442 1.16285 1.17140 1.19128 1.20391 1.22032 1.24194 1.25451 1.26084 1.27603 1.28066 1.28677 1.29660 1.30611 1.31368 1.32072 1.32774 1.33201 1.33721 1.34214 1.35046 1.35925 1.36628 1.36896 1.38069 1.38405 1.39726 1.40169 1.40860 1.42041 1.42305 1.43018 1.43844 1.45203 1.45530 1.47308 1.47934 1.48233 1.49082 1.50999 1.51623 1.52736 1.53987 1.54443 1.55263 1.56214 1.57249 1.57979 1.58535 1.59196 1.61326 1.62433 1.62819 1.63152 1.65385 1.66090 1.67298 1.67816 1.69334 1.70547 1.72132 1.74007 1.74085 1.75420 1.76619 1.76666 1.77654 1.78167 1.79390 1.80260 1.81277 1.82207 1.84026 1.85408 1.87438 1.88486 2.03099 2.03591 2.04747 2.04961 2.05302 2.05974 2.18708 2.21141 2.22178 2.23875 2.25162 2.28090 2.28225 2.29360 2.32824 2.33430 2.34619 2.35441 2.36176 2.37739 2.39221 2.39474 2.41319 2.42083 2.43059 2.45120 2.47223 2.49175 2.53774 2.55152 2.56209 2.57899 2.58634 2.59649 2.66395 2.67377 2.68448 2.69070 2.69442 2.71286 2.73310 2.74010 2.74277 2.75083 2.77090 2.77610 2.78682 2.80625 2.81066 2.82611 2.82988 2.84816 2.85206 2.87802 2.90888 2.92519 3.06781 3.07148 3.07441 3.08393 3.08889 3.09404 3.09879 3.10361 3.10976 3.11193 3.12334 3.12800 3.12887 3.13215 3.13774 3.14309 3.14963 3.15178 3.15773 3.15883 3.17143 3.17569 3.18113 3.18211 3.18320 3.18722 3.19637 3.20723 3.29846 3.31199 3.31246 3.31970 3.32250 3.32592 3.33431 3.34652 3.35587 3.36168 3.36394 3.37122 3.39473 3.41565 3.68161 3.69292 3.70019 3.70758 3.71494 3.72387 3.73157 3.73900 3.74229 3.75655 3.76277 3.77182 3.77637 3.82046 3.90372 3.91263 3.91549 3.91948 3.92649 3.93115 3.93505 3.94001 3.95173 3.95651 3.96168 3.97998 3.98498 4.03618 5.00886 5.01656 5.02323 5.02503 5.03055 5.03241 5.03692 5.04043 5.04657 5.06240 5.07700 5.08582 5.10982 5.12737 5.37305 5.39837 5.40615 5.42952 5.44697 5.44845 5.45694 5.46791 5.47357 5.48493 5.50149 5.52085 5.54391 5.56393 5.65531 5.65722 5.66595 5.67112 5.67425 5.67823 5.69895 5.70386 5.74175 5.74587 5.75979 5.77022 5.77144 5.78434 49.88300 49.90417 49.91050 49.91393 49.91538 49.92558 49.93061 49.93431 49.94092 49.94999 49.95752 49.96149 49.96824 49.99051 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 -0.870642 0.340586 0.438775 -0.845712 0.427326 -0.731088 0.386690 0.412191 0.359496 -0.755519 0.405307 -0.839951 0.388009 -0.783848 0.428508 0.349450 -0.775562 0.396470 0.381400 -0.737570 0.380171 0.370504 -0.739829 0.365111 0.376982 -0.752217 0.377546 0.373195 -0.774783 0.354055 0.406315 -0.756094 0.424499 0.316139 -0.749166 0.397445 0.353538 -0.718423 0.360942 0.403384 0.376177 0.480193 -0.00000 5.91990130e-01 1.41194197e+00 -1.16024499e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5047 3.5888 -0.2949 3.9026 -98.2352 -93.2307 -92.7731 5.1173 4.8247 -5.4716 -3.4888 1.5156 1.9732 5.1173 4.8247 -5.4716 18.5498 59.1438 12.4642 90.0441 -20.3176 19.5155 -73.4801 32.5946 -25.0785 18.4057 -3374.8002 -1602.2462 -1185.4899 163.1184 -191.3882 -97.5469 -145.0016 212.9118 87.1107 -697.0358 -812.5988 -552.9013 -125.6077 3.8544 40.4612 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1070.7457973 7.87E-9 1.021E-5 3.9172419,-4.7312586,0.8140167,-3.6032793,-0.7379556,-4.0300201 C01 [X(H28O14)] -1.4048115 -0.1254996 0.6068349 0.000014756 0.000007547 -0.000006010 -0.000007721 0.000001098 0.000003188 0.000005335 0.000000349 0.000010758 0.000003720 0.000010738 0.000025038 -0.000002402 -0.000005565 -0.000003201 -0.000005213 -0.000008529 0.000006956 -0.000004397 -0.000004308 -0.000004229 -0.000012210 -0.000008185 -0.000014949 0.000003992 0.000008084 -0.000007816 0.000012127 0.000012891 -0.000003461 -0.000003184 -0.000002217 -0.000000298 -0.000025748 0.000004332 0.000002846 0.000035889 -0.000011189 0.000001527 0.000013255 0.000003372 0.000000885 -0.000003942 -0.000008167 -0.000007698 -0.000008124 0.000000542 -0.000007752 -0.000002093 0.000015481 0.000003629 0.000005697 -0.000014769 -0.000011458 -0.000002179 -0.000006841 0.000008790 0.000015887 -0.000002587 0.000014713 -0.000015848 0.000011236 -0.000018326 0.000010494 -0.000006519 0.000010121 -0.000004202 0.000015543 -0.000010661 -0.000001485 -0.000011660 -0.000005775 -0.000017620 -0.000018770 0.000007708 0.000002207 0.000009556 -0.000002701 -0.000006465 0.000004426 -0.000008939 0.000002534 -0.000009769 -0.000000125 -0.000023955 -0.000010965 0.000030953 0.000010380 -0.000010206 -0.000012463 0.000018978 0.000006491 -0.000003480 -0.000005755 0.000000396 -0.000012709 -0.000003116 0.000002797 0.000008357 0.000005294 0.000001265 -0.000003369 0.000010490 0.000027412 0.000008048 -0.000004116 -0.000005789 -0.000011814 0.000004201 -0.000004517 0.000000936 0.000003174 -0.000002590 -0.000001265 -0.000002832 -0.000001270 0.000004259 -0.000007314 -0.000005041 -0.000001779 -0.000008002 0.000007008 0.000004941 -0.000000485 0.000008889 0.000006625 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:-1.8954,-.6882,.8134;1.943,-2.8358,-3.1325;2.1455,1.3212,.8098;-.6949,1.441,-.431;-1.1368,.6727,.0007;.3049,.0775,3.6675;.3261,-.7177,3.0951;-.7237,2.1633,.2333;-.5809,.4603,3.5098;1.4457,-2.2298,-2.5693;1.7929,-1.3267,-2.7698;2.0042,.9296,-.0761;1.0462,1.0801,-.2435;.2227,-2.0849,1.8998;.9645,-2.0737,1.2418;.1401,-2.9961,2.2062;2.2226,-1.8161,.1132;2.1933,-.8335,.0555;1.9596,-2.1108,-.7812;-.6304,3.1968,1.7416;.2609,2.9171,2.0298;-1.2348,2.5937,2.2171;-2.1882,1.1327,2.8457;-3.0108,1.1002,3.3488;-2.2816,.4811,2.1174;-1.1832,-1.4997,-3.27;-.3069,-1.8718,-3.0424;-1.0296,-.5331,-3.2815;1.8345,1.9986,2.4903;2.4975,2.3477,3.098;1.3628,1.2785,2.978;-2.9929,-2.0518,-1.2954;-2.3561,-1.8476,-2.0227;-3.8338,-1.6741,-1.581;-.4877,1.2083,-3.1198;-.6373,1.4221,-2.17;-.8409,1.9497,-3.6262;2.1849,.3928,-2.894;2.3534,.6361,-1.9668;-1.1843,-1.268,1.1626;1.2904,.7515,-3.0699;-2.342,-1.1905,.0936; Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 14H2O CONF11 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:-1.8954,-.6882,.8134;1.943,-2.8358,-3.1325;2.1455,1.3212,.8098;-.6949,1.441,-.431;-1.1368,.6727,.0007;.3049,.0775,3.6675;.3261,-.7177,3.0951;-.7237,2.1633,.2333;-.5809,.4603,3.5098;1.4457,-2.2298,-2.5693;1.7929,-1.3267,-2.7698;2.0042,.9296,-.0761;1.0462,1.0801,-.2435;.2227,-2.0849,1.8998;.9645,-2.0737,1.2418;.1401,-2.9961,2.2062;2.2226,-1.8161,.1132;2.1933,-.8335,.0555;1.9596,-2.1108,-.7812;-.6304,3.1968,1.7416;.2609,2.9171,2.0298;-1.2348,2.5937,2.2171;-2.1882,1.1327,2.8457;-3.0108,1.1002,3.3488;-2.2816,.4811,2.1174;-1.1832,-1.4997,-3.27;-.3069,-1.8718,-3.0424;-1.0296,-.5331,-3.2815;1.8345,1.9986,2.4903;2.4975,2.3477,3.098;1.3628,1.2785,2.978;-2.9929,-2.0518,-1.2954;-2.3561,-1.8476,-2.0227;-3.8338,-1.6741,-1.581;-.4877,1.2083,-3.1198;-.6373,1.4221,-2.17;-.8409,1.9497,-3.6262;2.1849,.3928,-2.894;2.3534,.6361,-1.9668;-1.1844,-1.268,1.1626;1.2904,.7515,-3.0699;-2.342,-1.1905,.0936; Optimization 14H2O CONF11 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/CONF11/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 1 2 3 3 4 4 4 4 6 6 6 7 8 9 10 10 10 11 12 12 14 14 14 15 17 17 20 20 21 22 23 23 26 26 26 28 29 29 32 32 32 35 35 35 38 38 5 25 40 42 10 12 29 5 8 13 36 7 9 31 14 20 23 11 19 27 38 13 18 15 16 40 17 18 19 21 22 29 23 24 25 27 28 33 35 30 31 33 34 42 36 37 41 39 41 1.7573 1.7936 0.9817 0.9849 0.9653 0.9789 1.8384 0.9858 0.9818 1.788 1.7401 0.9799 0.9778 1.7427 1.819 1.8308 1.8646 0.988 1.8643 1.8504 1.768 0.9841 1.7781 0.9917 0.9649 1.7862 1.7096 0.9848 0.9777 0.9776 0.9773 1.8793 1.8544 0.9647 0.9817 0.9788 0.9788 1.7471 1.8309 0.9648 0.9893 0.988 0.965 1.7592 0.985 0.9648 1.8366 0.9733 0.9797 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 5 5 5 25 25 40 12 5 5 5 8 8 13 7 7 9 2 2 2 11 11 19 3 3 13 7 7 7 15 15 16 15 15 18 8 8 21 20 9 9 9 22 22 24 1 27 27 28 3 3 3 21 21 30 33 33 34 28 28 28 36 36 37 11 11 39 1 1 1 1 1 1 3 4 4 4 4 4 4 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 14 14 14 17 17 17 20 20 20 22 23 23 23 23 23 23 25 26 26 26 29 29 29 29 29 29 32 32 32 35 35 35 35 35 35 38 38 38 25 40 42 40 42 42 29 8 13 36 13 36 36 9 31 31 11 19 27 19 27 27 13 18 18 15 16 40 16 40 40 18 19 19 21 22 22 23 22 24 25 24 25 25 23 28 33 33 21 30 31 30 31 31 34 42 42 36 37 41 37 41 41 39 41 41 85.6605 108.0128 104.6387 106.4006 140.017 106.6962 161.8647 105.3071 103.4903 116.3579 96.0866 133.2495 94.036 104.0621 108.3638 102.4931 105.9298 117.2351 117.4057 92.2618 95.9757 119.6013 103.487 108.3242 105.5306 112.6446 120.3963 88.4071 106.5852 108.0761 119.7043 99.6208 111.1347 103.8328 97.3406 91.1981 104.1158 165.7218 87.8034 122.4876 96.1328 129.9152 108.685 106.4646 162.1045 103.7397 111.0594 108.0823 95.6099 126.3592 105.2523 123.5707 94.4346 106.2888 105.2409 103.9828 111.369 104.2764 125.1828 92.9995 106.4858 100.069 124.0445 102.3955 99.5714 103.7487 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 1 6 4 6 10 4 14 12 10 20 10 26 6 26 4 1 35 1 1 6 4 6 10 4 14 12 10 20 10 26 6 26 4 1 35 1 5 7 8 9 11 13 15 18 19 21 27 28 31 33 36 40 41 42 5 7 8 9 11 13 15 18 19 21 27 28 31 33 36 40 41 42 4 14 20 23 38 12 17 17 17 29 26 35 29 32 35 14 38 32 4 14 20 23 38 12 17 17 17 29 26 35 29 32 35 14 38 32 2 3 3 2 1 2 4 1 1 1 1 1 2 3 2 2 3 2 2 3 3 2 1 2 4 1 1 1 1 1 2 3 2 2 3 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 -2 180.4404 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.6443 171.3474 168.6721 168.8339 184.5309 173.1589 175.8464 176.1418 167.2872 176.9316 175.9623 177.2083 178.4704 166.1882 182.7477 172.945 174.5503 181.6647 186.6419 190.7216 182.5607 179.9327 181.1696 175.7969 178.292 193.5158 180.0914 169.0125 170.7965 170.8256 181.4007 179.7831 171.0012 170.6134 182.5285 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 25 25 25 40 40 40 42 42 42 5 5 5 25 25 25 42 42 42 5 40 42 5 5 25 25 40 40 29 29 12 12 12 5 5 8 8 36 36 5 5 13 13 36 36 5 5 5 8 8 8 13 13 13 9 9 9 31 31 31 7 7 7 31 31 31 7 7 7 9 9 9 2 2 11 11 27 27 2 2 11 11 19 19 2 2 19 19 27 27 3 3 13 13 7 7 16 16 40 40 8 8 8 22 22 22 8 21 20 20 20 9 22 24 27 27 28 28 27 27 27 33 33 33 28 28 36 36 37 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 20 20 20 20 20 20 20 20 22 22 22 23 23 23 26 26 26 26 26 26 26 26 26 26 35 35 35 35 35 35 4 4 4 4 4 4 4 4 4 14 14 14 14 14 14 14 14 14 25 25 25 32 32 32 32 32 32 12 12 29 29 29 12 12 12 12 12 12 20 20 20 20 20 20 35 35 35 35 35 35 35 35 35 14 14 14 14 14 14 23 23 23 23 23 23 29 29 29 29 29 29 17 17 17 17 17 17 26 26 26 26 26 26 38 38 38 38 38 38 17 17 17 17 17 17 17 17 17 17 29 29 29 29 29 29 22 22 23 23 23 25 25 25 32 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 8 13 36 8 13 36 8 13 36 7 15 16 7 15 16 7 15 16 23 23 23 33 34 33 34 33 34 13 18 21 30 31 3 18 3 18 3 18 21 22 21 22 21 22 28 37 41 28 37 41 28 37 41 15 16 40 15 16 40 22 24 25 22 24 25 3 21 30 3 21 30 15 18 15 18 15 18 28 33 28 33 28 33 39 41 39 41 39 41 15 19 15 19 18 19 18 19 18 19 3 30 31 3 30 31 23 23 9 24 25 1 1 1 34 42 34 42 36 37 41 36 37 41 11 39 11 39 11 39 7.0717 106.9449 -151.5753 -98.6599 1.2133 102.6931 147.8252 -112.3016 -10.8219 72.9378 -39.4289 -163.569 -15.5554 -127.9221 107.9378 -174.5197 73.1136 -51.0265 -62.8102 44.7037 -170.5052 31.1416 -81.0324 129.482 17.308 -81.5552 166.2708 18.3959 -93.288 -39.2251 -178.8888 56.9354 -86.2118 26.8928 20.7377 133.8422 154.975 -91.9205 92.6378 -11.4186 -11.252 -115.3084 -109.411 146.5326 -9.0671 126.5302 -102.6916 -164.1691 -28.5718 102.2064 96.0164 -128.3863 2.3919 123.3345 -107.4933 15.3875 16.7042 145.8764 -91.2428 -116.4498 104.9521 -7.8936 -6.0559 -144.6541 102.5003 11.4636 106.9631 -127.0726 -96.7324 -1.2329 124.7314 -126.1728 131.1453 126.6077 23.9257 30.984 -71.6979 -123.5714 123.5156 -13.683 -126.596 80.1694 -32.7436 -127.8345 126.7767 -8.6017 -113.9905 110.976 5.5872 59.5103 173.2949 -50.3126 63.4721 -37.5118 -145.4197 -172.5184 79.5738 56.045 -51.8629 17.0656 159.8666 -88.3053 108.4769 -108.7221 3.106 30.759 -67.1172 66.0079 -162.0243 -29.7249 -30.4102 59.3402 -156.9273 -179.1793 63.4981 67.9723 -49.3503 -87.8948 148.3149 12.4577 27.4594 -96.3309 127.8119 -8.7158 -112.1151 95.7846 -7.6147 -146.4837 110.1169 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00019 0.00032 0.00036 0.00051 0.00063 0.00074 0.00098 0.00111 0.00126 0.00135 0.00144 0.00152 0.00165 0.00184 0.00223 0.00245 0.00273 0.00295 0.00328 0.00330 0.00362 0.00373 0.00429 0.00453 0.00464 0.00477 0.00500 0.00531 0.00564 0.00571 0.00613 0.00633 0.00673 0.00686 0.00704 0.00738 0.00764 0.00797 0.00810 0.00844 0.00851 0.00870 0.00882 0.00927 0.00949 0.00979 0.00999 0.01016 0.01025 0.01071 0.01088 0.01108 0.01142 0.01174 0.01197 0.01203 0.01252 0.01301 0.01307 0.01324 0.01337 0.01362 0.01378 0.01404 0.01468 0.01502 0.01571 0.01648 0.01666 0.01694 0.01787 0.01818 0.01892 0.01992 0.02052 0.02082 0.02420 0.03678 0.03735 0.03932 0.04016 0.04270 0.04372 0.04443 0.04493 0.04777 0.04853 0.05159 0.05394 0.05496 0.05901 0.06832 0.31088 0.33761 0.35448 0.36270 0.36710 0.38082 0.40674 0.41787 0.42366 0.43291 0.43394 0.43852 0.44546 0.44719 0.44857 0.45524 0.46336 0.46646 0.47054 0.47377 0.47626 0.48248 0.52627 0.52696 0.52738 0.52795 0.52819 0.52844 Angle between quadratic step and forces= 71.84 degrees. 1 2 3 0.00125052 0.00000228 0.00000000 0.00000261 0.00000121 0.00000121 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 3.32084 3.38935 1.85509 1.86110 1.82414 1.84976 3.47403 1.86291 1.85532 3.37883 3.28827 1.85183 1.84784 3.29328 3.43744 3.45972 3.52350 1.86707 3.52301 3.49668 3.34099 1.85972 3.36008 1.87401 1.82338 3.37545 3.23075 1.86093 1.84757 1.84735 1.84688 3.55133 3.50424 1.82311 1.85516 1.84968 1.84972 3.30154 3.45987 1.82321 1.86957 1.86705 1.82361 3.32438 1.86132 1.82319 3.47059 1.83925 1.85128 1.49506 1.88518 1.82629 1.85704 2.44376 1.86220 2.82507 1.83796 1.80625 2.03083 1.67703 2.32564 1.64124 1.81623 1.89130 1.78884 1.84882 2.04614 2.04912 1.61027 1.67509 2.08744 1.80619 1.89061 1.84186 1.96602 2.10131 1.54299 1.86026 1.88628 2.08923 1.73871 1.93967 1.81222 1.69891 1.59171 1.81716 2.89239 1.53246 2.13781 1.67783 2.26745 1.89691 1.85816 2.82926 1.81060 1.93835 1.88639 1.66871 2.20538 1.83700 2.15672 1.64820 1.85509 1.83680 1.81484 1.94376 1.81997 2.18485 1.62315 1.85853 1.74653 2.16499 1.78714 1.73785 1.81076 3.14928 3.10048 2.99058 2.94388 2.94671 3.22067 3.02219 3.06910 3.07425 2.91971 3.08804 3.07112 3.09287 3.11490 2.90053 3.18955 3.01846 3.04648 3.17065 3.25751 3.32872 3.18629 3.14042 3.16201 3.06823 3.11178 3.37749 3.14319 2.94982 2.98096 2.98147 3.16604 3.13781 2.98453 2.97777 3.18572 0.12343 1.86654 -2.64549 -1.72194 0.02118 1.79233 2.58004 -1.96003 -0.18888 1.27300 -0.68816 -2.85482 -0.27149 -2.23266 1.88387 -3.04594 1.27607 -0.89058 -1.09625 0.78023 -2.97588 0.54352 -1.41428 2.25989 0.30208 -1.42341 2.90197 0.32107 -1.62818 -0.68461 -3.12220 0.99371 -1.50468 0.46937 0.36194 2.33599 2.70482 -1.60431 1.61683 -0.19929 -0.19639 -2.01251 -1.90958 2.55748 -0.15825 2.20837 -1.79231 -2.86529 -0.49867 1.78384 1.67580 -2.24076 0.04175 2.15259 -1.87611 0.26856 0.29154 2.54602 -1.59249 -2.03243 1.83176 -0.13777 -0.10570 -2.52469 1.78897 0.20008 1.86686 -2.21784 -1.68830 -0.02152 2.17697 -2.20213 2.28892 2.20972 0.41758 0.54077 -1.25137 -2.15673 2.15575 -0.23881 -2.20952 1.39922 -0.57148 -2.23113 2.21267 -0.15013 -1.98951 1.93690 0.09752 1.03865 3.02457 -0.87812 1.10780 -0.65470 -2.53805 -3.01101 1.38882 0.97817 -0.90518 0.29785 2.79020 -1.54122 1.89328 -1.89756 0.05421 0.53685 -1.17142 1.15205 -2.82786 -0.51880 -0.53076 1.03568 -2.73890 -3.12727 1.10825 1.18634 -0.86133 -1.53405 2.58858 0.21743 0.47926 -1.68129 2.23074 -0.15212 -1.95678 1.67176 -0.13290 -2.55662 1.92190 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00002 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0.00196 -0.00021 0.00015 0.00119 -0.00087 -0.00051 0.00053 0.00010 -0.00082 0.00037 0.00006 -0.00086 0.00033 0.00150 0.00058 0.00178 0.00426 0.00430 0.00307 -0.00059 -0.00016 0.00010 0.00052 -0.00108 -0.00066 -0.00177 -0.00196 0.00119 -0.00165 0.00117 0.00033 0.00048 0.00057 0.00071 0.00035 0.00050 0.00070 0.00054 0.00074 0.00059 -0.00060 -0.00076 -0.00010 -0.00024 0.00006 0.00146 0.00131 0.00162 0.00019 0.00004 0.00035 -0.00163 0.00033 -0.00180 -0.00202 -0.00005 -0.00219 -0.00089 -0.00046 0.00111 -0.00095 -0.00052 0.00105 0.00159 0.00095 0.00587 0.00167 0.00103 0.00595 -0.00049 0.00006 -0.00038 0.00017 0.00002 0.00057 -0.00020 -0.00049 -0.00053 -0.00082 -0.00060 -0.00090 -0.00004 -0.00022 -0.00066 -0.00084 0.00121 0.00103 -0.00037 -0.00177 -0.00031 -0.00171 0.00054 0.00092 -0.00170 -0.00132 0.00053 0.00091 -0.00007 -0.00155 0.00002 -0.00062 -0.00210 -0.00053 -0.00971 -0.00993 0.01021 0.00574 0.01181 -0.00364 -0.00641 -0.00079 0.00036 0.00051 0.00052 0.00067 0.00003 0.00033 -0.00029 -0.00071 -0.00041 -0.00104 -0.00017 -0.00032 -0.00048 -0.00063 -0.00012 -0.00027 3.32018 3.38864 1.85512 1.86105 1.82413 1.84986 3.47299 1.86294 1.85521 3.37944 3.28842 1.85181 1.84785 3.29363 3.43752 3.46095 3.52390 1.86707 3.52331 3.49692 3.34074 1.85961 3.36015 1.87403 1.82337 3.37521 3.23061 1.86091 1.84756 1.84720 1.84683 3.55282 3.50474 1.82310 1.85520 1.84967 1.84968 3.30184 3.46076 1.82320 1.86949 1.86701 1.82360 3.32479 1.86130 1.82317 3.46992 1.83922 1.85131 1.49501 1.88522 1.82738 1.85777 2.44219 1.86235 2.82617 1.83811 1.80623 2.03045 1.67736 2.32516 1.64233 1.81630 1.89091 1.78919 1.84887 2.04558 2.04806 1.61021 1.67480 2.08930 1.80618 1.89072 1.84199 1.96704 2.10230 1.54263 1.86025 1.88646 2.08736 1.73856 1.93845 1.81222 1.69926 1.59114 1.81735 2.89272 1.52987 2.13549 1.67716 2.27001 1.89894 1.85815 2.82891 1.81056 1.93754 1.88695 1.66824 2.20174 1.83694 2.16116 1.64831 1.85526 1.83677 1.81403 1.94391 1.81967 2.18462 1.62314 1.85862 1.74624 2.16558 1.78718 1.73813 1.81086 3.14908 3.10025 2.98969 2.94478 2.94673 3.22092 3.02225 3.06854 3.07397 2.91892 3.08756 3.07124 3.09234 3.11492 2.89990 3.18988 3.01924 3.04638 3.17081 3.25702 3.32839 3.18455 3.14025 3.16200 3.06821 3.11256 3.37782 3.14405 2.94996 2.98090 2.98018 3.16621 3.13861 2.98412 2.97772 3.18584 0.12399 1.86746 -2.64352 -1.72215 0.02133 1.79352 2.57917 -1.96054 -0.18834 1.27310 -0.68899 -2.85445 -0.27144 -2.23353 1.88420 -3.04444 1.27666 -0.88880 -1.09198 0.78453 -2.97281 0.54293 -1.41444 2.25998 0.30260 -1.42449 2.90131 0.31930 -1.63014 -0.68341 -3.12385 0.99488 -1.50435 0.46985 0.36251 2.33670 2.70518 -1.60381 1.61754 -0.19875 -0.19564 -2.01193 -1.91018 2.55672 -0.15835 2.20812 -1.79224 -2.86384 -0.49736 1.78546 1.67599 -2.24072 0.04210 2.15096 -1.87578 0.26676 0.28952 2.54597 -1.59467 -2.03332 1.83130 -0.13666 -0.10665 -2.52521 1.79001 0.20166 1.86781 -2.21196 -1.68663 -0.02049 2.18293 -2.20262 2.28897 2.20934 0.41776 0.54079 -1.25079 -2.15693 2.15526 -0.23934 -2.21034 1.39862 -0.57238 -2.23117 2.21245 -0.15078 -1.99035 1.93811 0.09854 1.03828 3.02279 -0.87843 1.10609 -0.65417 -2.53713 -3.01271 1.38751 0.97870 -0.90427 0.29778 2.78865 -1.54120 1.89266 -1.89965 0.05368 0.52714 -1.18134 1.16226 -2.82212 -0.50699 -0.53440 1.02928 -2.73968 -3.12691 1.10876 1.18686 -0.86066 -1.53402 2.58891 0.21713 0.47854 -1.68171 2.22970 -0.15229 -1.95710 1.67128 -0.13354 -2.55674 1.92163 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.007562 0.001251 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.079543e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 476 A 476 728 490 70 70 1289.3405712457 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) -0.0447913389 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.908960 0.000000 4.512920 5.732692 0.000000 2.742837 5.705089 3.101916 0.000000 1.757313 5.622455 3.442181 0.985809 0.000000 3.684222 7.576952 3.619498 4.433566 3.984780 0.000000 3.184666 6.773792 3.562300 4.258632 3.694450 0.979948 0.000000 3.137017 6.590259 3.045244 0.981793 1.564210 4.147598 4.194331 0.000000 3.212024 7.832873 3.932462 4.062567 3.559192 0.977834 1.543407 3.695422 0.000000 4.998236 0.965293 4.951511 4.757012 4.658189 6.747025 5.968748 5.644486 6.949722 0.000000 5.181774 1.559318 4.466506 4.395412 4.500736 6.754605 6.076197 5.247135 6.947049 0.988011 0.000000 4.314583 4.850131 0.978851 2.770009 3.152456 4.198587 3.947967 3.009858 4.445416 4.063192 3.520203 0.000000 3.591254 4.948265 1.541420 1.787998 2.234084 4.104946 3.859684 2.129113 4.137482 4.065016 3.568310 0.984120 0.000000 2.759949 5.370975 4.060412 4.325123 3.613796 2.794165 1.819017 4.660535 3.116988 4.635720 4.984562 4.020627 3.910175 0.000000 3.206621 4.546719 3.620343 4.231475 3.674110 3.308569 2.383548 4.671183 3.735388 3.844550 4.163817 3.440618 3.487068 0.991682 0.000000 3.377792 5.637232 4.960953 5.228780 4.467137 3.407243 2.452748 5.590938 3.763696 5.009802 5.502725 4.908716 4.841293 0.964889 1.568662 0.000000 4.326707 3.413550 3.214680 4.406466 4.182422 4.460512 3.700726 4.952890 4.957659 2.823189 2.955652 2.760898 3.146339 2.695166 1.709639 3.179662 0.000000 4.160863 3.772930 2.283442 3.708322 3.655285 4.176401 3.569227 4.185833 4.615420 3.065582 2.895828 1.778080 2.251025 2.975038 2.110774 3.676744 0.984762 0.000000 4.407681 2.460598 3.787401 4.447960 4.236400 5.226580 4.431150 5.147559 5.610426 1.864299 2.144100 3.121387 3.362343 3.194590 2.254798 3.608248 0.977694 1.544679 0.000000 4.189899 8.171433 3.477290 2.794182 3.107803 3.783383 4.250882 1.830807 3.258443 7.234788 6.832860 3.922446 3.351424 5.352511 5.529212 6.257932 5.993406 5.201882 6.422096 0.000000 4.373452 7.910409 2.754412 3.024553 3.332854 3.278290 3.788203 2.182853 2.989114 7.003240 6.587350 3.379950 3.026371 5.003806 5.101373 5.917033 5.470357 4.658196 6.005543 0.977573 0.000000 3.630069 8.258098 3.876352 2.938107 2.934636 3.287245 3.764654 2.093286 2.578798 7.304825 7.028934 4.303415 3.680815 4.910634 5.251014 5.756412 5.985538 5.307547 6.428542 0.977327 1.541698 0.000000 2.744408 8.279830 4.791826 3.614136 3.067807 2.829264 3.131759 3.167342 1.864557 7.337203 7.309764 5.114210 4.473000 4.130418 4.774278 4.782986 5.968070 5.554198 6.393706 2.811851 3.138132 1.854364 0.000000 3.297116 9.057605 5.751732 4.445940 3.860662 3.484480 3.808390 4.008451 2.517870 8.122426 8.148827 6.075326 5.418889 4.764468 5.506065 5.292762 6.809026 6.455053 7.216137 3.555979 3.967926 2.581709 0.964747 0.000000 1.793568 7.510744 4.692021 3.151761 2.414138 3.042359 3.032016 2.967714 2.198051 6.573244 6.614778 4.835437 4.124006 3.592117 4.222725 4.238315 5.438963 5.099473 5.753961 3.200485 3.522229 2.359836 0.981707 1.559276 0.000000 4.223731 3.402566 5.973497 4.116561 3.926694 7.268472 6.588198 5.089430 7.083026 2.816963 3.022807 5.124683 4.559127 5.389416 5.029776 5.829183 4.810982 4.785725 4.055235 6.890538 7.048488 6.845907 6.733627 7.342244 5.844179 0.000000 4.334868 2.449472 5.572140 4.236043 4.052555 7.013997 6.277076 5.213992 6.960162 1.850363 2.186473 4.689126 4.286998 4.975057 4.473449 5.386289 4.044659 4.114083 3.210518 6.977232 6.998723 6.961528 6.872833 7.549240 6.004907 0.978807 0.000000 4.188267 3.763104 5.500694 3.483392 3.498259 7.102201 6.521698 4.440473 6.878116 3.084280 2.976208 4.649467 4.017511 5.551720 5.177812 6.127737 4.872999 4.648845 4.204221 6.269207 6.463602 6.328708 6.454434 7.110106 5.634197 0.978831 1.539898 0.000000 4.893131 7.416155 1.838378 3.904189 4.096896 2.723230 3.165324 3.415424 3.039725 6.605286 6.223219 2.785317 2.989742 4.429639 4.347352 5.281948 4.511496 3.752068 5.254086 2.841045 1.879281 3.138363 4.130156 5.002043 4.402744 7.384143 7.083486 6.922792 0.000000 5.808087 8.123776 2.532489 4.844358 5.060372 3.207126 3.756560 4.314692 3.634395 7.360569 6.959129 3.511319 3.857298 5.124326 5.034346 5.908408 5.130531 4.412454 5.934281 3.513464 2.543176 3.842792 4.847286 5.653352 5.223616 8.300723 7.960732 7.838158 0.964801 0.000000 4.378290 7.389354 2.305502 3.985204 3.934395 1.742726 2.252435 3.559430 2.174976 6.564107 6.325318 3.140156 3.243073 3.711500 3.796139 4.512585 4.303871 3.700201 5.096577 3.030030 2.190433 3.009383 3.556506 4.392908 3.828646 7.296450 6.996942 6.941603 0.989333 1.563669 0.000000 2.740612 5.324725 6.497060 4.269329 3.542284 6.327698 5.663243 5.025294 5.934440 4.621240 5.059967 5.945292 5.218200 4.533265 4.700981 4.792577 5.407491 5.495934 4.979485 6.507901 6.806861 6.083463 5.285587 5.612891 4.309149 2.734696 3.209138 3.178888 7.351221 8.294708 6.951625 0.000000 3.098418 4.548709 6.191050 4.013476 3.454414 6.570068 5.887576 4.882860 6.251884 3.859913 4.247801 5.524032 4.828369 4.700312 4.662101 5.043244 5.052507 5.103362 4.498485 6.526471 6.780395 6.241652 5.710722 6.162148 4.750717 1.747098 2.288972 2.252120 7.260974 8.208563 6.972120 0.987999 0.000000 3.234517 6.093274 7.102009 4.569251 3.909276 6.909612 6.331246 5.262111 6.407147 5.399872 5.761352 6.567009 5.760927 5.360894 5.581335 5.646404 6.290439 6.301536 5.864598 6.710183 7.133154 6.276375 5.493735 5.716362 4.553212 3.147780 3.822721 3.472312 7.886196 8.840375 7.517049 0.965012 1.551987 0.000000 4.587854 4.718450 4.731646 2.706796 3.231950 6.926357 6.557221 3.494434 6.672286 3.982652 3.427849 3.943569 3.262295 6.045367 5.648405 6.814543 5.190887 4.630236 4.740774 5.254352 5.477115 5.564142 6.203631 6.944109 5.583513 2.799932 3.086315 1.830885 6.122940 6.990801 6.372792 4.498015 3.746051 4.676723 0.000000 3.864813 5.070928 4.078441 1.740077 2.350078 6.064017 5.764420 2.516524 5.760919 4.223076 3.717753 3.406604 2.581233 5.440775 5.140735 6.267082 4.886530 4.248850 4.599351 4.295452 4.547568 4.579984 5.258019 6.016185 4.687370 3.169341 3.423351 2.282921 5.306670 6.199709 5.524777 4.287302 3.696828 4.488861 0.984970 0.000000 5.270729 5.558339 5.384419 3.238750 3.856484 7.616842 7.324837 3.867208 7.294395 4.879891 4.290127 4.662491 3.969911 6.924311 6.568493 7.709778 6.127767 5.523329 5.694245 5.514861 5.842987 5.891857 6.660995 7.353988 6.100983 3.484582 3.902454 2.513670 6.676215 7.517913 6.994453 5.106365 4.391598 5.125558 0.964791 1.562155 0.000000 5.617989 3.246430 3.818573 3.931701 4.414849 6.832728 6.368477 4.623236 6.975810 2.743963 1.767976 2.874226 2.965470 5.741897 4.967642 6.455849 3.731434 3.194203 3.283639 6.105503 5.858094 6.531552 7.253672 8.152783 6.713547 3.881628 3.370349 3.367484 5.629544 6.310572 5.995007 5.944778 5.137997 6.497665 2.803391 3.090066 3.480754 0.000000 5.247459 3.685333 2.867415 3.506994 4.006742 6.021071 5.618347 4.079379 6.215615 3.065951 2.193578 1.944929 2.208101 5.185992 4.423488 5.958704 3.218197 2.504963 3.017620 5.404883 5.055116 5.849140 6.635786 7.566104 6.179705 4.332209 3.811016 3.813132 4.689485 5.348128 5.083767 6.021505 5.324645 6.615657 3.119162 3.099005 3.831863 0.973290 0.000000 0.981669 5.539559 4.232739 3.180828 2.262461 3.209739 2.513710 3.584669 2.976547 4.665820 4.932718 4.065812 3.530746 1.786213 2.296351 2.414465 3.606815 3.580908 3.791225 4.536118 4.511661 4.003338 3.098996 3.704547 2.274825 4.438684 4.337812 4.507093 4.641808 5.511342 4.033389 3.150751 3.443207 3.835566 4.995647 4.317649 5.779643 5.528634 5.092608 0.000000 5.225128 3.646723 4.013463 3.373531 3.914826 6.842341 6.410603 4.118359 6.846787 3.026936 2.159038 3.082871 2.855899 5.820910 5.165141 6.573071 4.194464 3.618723 3.725378 5.728870 5.635298 6.141867 6.873196 7.734452 6.304039 3.350619 3.071397 2.660262 5.724252 6.484459 6.071229 5.417873 4.598777 5.861475 1.836558 2.230616 2.507531 0.979655 1.536306 5.302528 0.000000 0.984851 5.610383 5.192254 3.148477 2.221003 4.624606 4.043723 3.726526 4.182910 4.745352 5.031441 4.838772 4.092630 3.261933 3.609979 3.726170 4.607354 4.549499 4.485139 4.989427 5.234135 4.478293 3.604884 4.036247 2.625599 3.571015 3.800005 3.680444 5.775617 6.705728 5.304889 1.759186 2.216038 2.294151 4.417983 3.854270 5.094208 5.650244 5.443262 1.577695 5.193597 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:.5966,2.0705,.2914;-4.0833,-1.1593,1.8987;1.1305,-2.3896,-.1425;.1945,.1621,-1.6372;.3241,.8577,-.9508;3.3956,-.0406,1.4236;2.5625,.1517,1.9023;1.085,.0071,-2.0205;3.4472,.6616,.745;-3.3037,-.8421,1.426;-3.1631,-1.4742,.6798;.1719,-2.1966,-.185;.1298,-1.3526,-.6893;.9432,.5986,2.6002;.2982,-.1544,2.5811;.8821,.9914,3.4794;-.7161,-1.5089,2.3371;-.3919,-1.8004,1.4541;-1.6385,-1.2326,2.1679;2.8659,-.3,-2.3136;2.9737,-1.0306,-1.6731;3.1083,.4994,-1.8063;3.1839,1.9146,-.6104;3.6825,2.7392,-.6578;2.2684,2.1575,-.3523;-3.5203,1.3546,-.3241;-3.5028,.6632,.3685;-3.17,.8989,-1.1164;2.9572,-2.1881,-.1926;3.6132,-2.881,-.0498;3.1585,-1.4757,.4637;-1.8069,3.3872,.3173;-2.436,2.6664,.0707;-1.8777,4.039,-.3907;-2.386,-.1588,-2.3888;-1.4198,-.0154,-2.2621;-2.5493,-.1004,-3.3378;-2.6424,-2.4046,-.7306;-1.704,-2.5728,-.535;.6562,1.6108,1.1567;-2.6164,-1.6879,-1.3979;-.2338,2.5998,.3088; 0.3897004 0.2518295 0.2332747 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= 1.76D-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= 489 489 489 489 489 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74579729459 -1070.74579729 1 1.067092296165e+03 -5.109899587311e+03 1.682751811361e+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= 6.11D+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= 1.79D+00 1.59D-01. 126 vectors produced by pass 2 Test12= 2.84D-14 1.00D-09 XBig12= 1.81D-02 1.38D-02. 126 vectors produced by pass 3 Test12= 2.84D-14 1.00D-09 XBig12= 5.13D-05 5.60D-04. 126 vectors produced by pass 4 Test12= 2.84D-14 1.00D-09 XBig12= 9.13D-08 1.71D-05. 68 vectors produced by pass 5 Test12= 2.84D-14 1.00D-09 XBig12= 9.94D-11 5.52D-07. 6 vectors produced by pass 6 Test12= 2.84D-14 1.00D-09 XBig12= 7.97D-14 2.16D-08. 1 vectors produced by pass 7 Test12= 2.84D-14 1.00D-09 XBig12= 9.53D-17 1.03D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 705 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.805 -0.268 157.988 -1.775 0.090 154.870 147.375 -0.641 146.193 -2.056 -0.521 144.136 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT14293.100S Tue Nov 5 07:19:05 2024 -19.13062 -19.12923 -19.12842 -19.12737 -19.12658 -19.12142 -19.11885 -19.11798 -19.11707 -19.11561 -19.11483 -19.11480 -19.11382 -19.11271 -1.02942 -1.02453 -1.02008 -1.01855 -1.01683 -1.01337 -1.01140 -1.00555 -1.00302 -1.00020 -0.99750 -0.99492 -0.98993 -0.98751 -0.54769 -0.54443 -0.54065 -0.53947 -0.53721 -0.53265 -0.53216 -0.52932 -0.52732 -0.52208 -0.52182 -0.52110 -0.51939 -0.51612 -0.44459 -0.44098 -0.42896 -0.42334 -0.41553 -0.41381 -0.40213 -0.39724 -0.39526 -0.39140 -0.38467 -0.37864 -0.37452 -0.36237 -0.33005 -0.32960 -0.32852 -0.32665 -0.32559 -0.32321 -0.32181 -0.32110 -0.31886 -0.31805 -0.31723 -0.31518 -0.31471 -0.31257 -0.00014 0.02685 0.03825 0.04103 0.05738 0.06114 0.07447 0.08028 0.09438 0.09973 0.10080 0.10766 0.10980 0.11087 0.12019 0.12375 0.12855 0.13405 0.13978 0.14561 0.15154 0.15577 0.15936 0.16028 0.16897 0.17101 0.18076 0.18199 0.18471 0.19250 0.19415 0.19755 0.20322 0.20715 0.21421 0.21709 0.22081 0.22726 0.22804 0.22947 0.23590 0.23832 0.24076 0.24665 0.25107 0.25316 0.25727 0.26335 0.26542 0.26767 0.27189 0.27422 0.27647 0.27839 0.28124 0.28362 0.28682 0.28793 0.28961 0.29190 0.29872 0.30278 0.30752 0.30767 0.31623 0.32121 0.32500 0.33600 0.34655 0.36160 0.38897 0.40295 0.41791 0.42636 0.44177 0.45842 0.46508 0.47020 0.47664 0.48358 0.49087 0.50850 0.51267 0.51832 0.52604 0.53101 0.54437 0.55141 0.55631 0.56290 0.57201 0.57875 0.58120 0.58945 0.59168 0.59716 0.61407 0.61570 0.62385 0.62983 0.63578 0.63982 0.64743 0.65539 0.66616 0.67175 0.67496 0.68343 0.69171 0.70801 0.71416 0.72535 0.94452 0.94754 0.95199 0.96292 0.97107 0.97171 0.97802 0.98759 0.99111 1.00182 1.01033 1.01966 1.02853 1.03673 1.03958 1.04395 1.04587 1.05175 1.05637 1.05864 1.06468 1.06815 1.07517 1.07682 1.08323 1.09083 1.09597 1.10388 1.10802 1.11377 1.11552 1.11641 1.12715 1.13206 1.13732 1.14088 1.15442 1.16285 1.17140 1.19128 1.20391 1.22032 1.24194 1.25451 1.26084 1.27603 1.28066 1.28677 1.29660 1.30611 1.31368 1.32072 1.32774 1.33201 1.33721 1.34214 1.35046 1.35925 1.36628 1.36896 1.38069 1.38405 1.39726 1.40170 1.40860 1.42041 1.42305 1.43018 1.43844 1.45203 1.45530 1.47308 1.47934 1.48233 1.49082 1.50999 1.51623 1.52736 1.53987 1.54443 1.55263 1.56214 1.57249 1.57979 1.58535 1.59196 1.61326 1.62433 1.62819 1.63152 1.65385 1.66090 1.67298 1.67816 1.69334 1.70547 1.72132 1.74007 1.74085 1.75420 1.76619 1.76666 1.77654 1.78167 1.79390 1.80260 1.81277 1.82207 1.84026 1.85408 1.87438 1.88486 2.03099 2.03591 2.04747 2.04961 2.05302 2.05974 2.18708 2.21141 2.22178 2.23875 2.25162 2.28090 2.28225 2.29360 2.32824 2.33430 2.34619 2.35441 2.36176 2.37739 2.39221 2.39474 2.41319 2.42083 2.43059 2.45120 2.47223 2.49175 2.53774 2.55152 2.56209 2.57899 2.58634 2.59649 2.66395 2.67377 2.68448 2.69070 2.69442 2.71286 2.73310 2.74010 2.74277 2.75083 2.77090 2.77610 2.78682 2.80625 2.81066 2.82611 2.82988 2.84816 2.85206 2.87802 2.90888 2.92519 3.06781 3.07148 3.07441 3.08393 3.08889 3.09404 3.09879 3.10361 3.10976 3.11193 3.12334 3.12800 3.12887 3.13215 3.13774 3.14309 3.14963 3.15178 3.15773 3.15883 3.17143 3.17569 3.18113 3.18211 3.18320 3.18722 3.19637 3.20723 3.29846 3.31199 3.31246 3.31970 3.32250 3.32592 3.33431 3.34652 3.35587 3.36168 3.36394 3.37122 3.39473 3.41565 3.68161 3.69292 3.70019 3.70758 3.71494 3.72387 3.73157 3.73900 3.74229 3.75655 3.76277 3.77182 3.77637 3.82046 3.90372 3.91263 3.91549 3.91948 3.92649 3.93115 3.93505 3.94001 3.95173 3.95651 3.96168 3.97998 3.98498 4.03618 5.00886 5.01656 5.02323 5.02503 5.03055 5.03241 5.03692 5.04043 5.04657 5.06240 5.07700 5.08582 5.10982 5.12737 5.37305 5.39837 5.40615 5.42952 5.44697 5.44845 5.45694 5.46791 5.47357 5.48493 5.50149 5.52085 5.54391 5.56393 5.65531 5.65722 5.66595 5.67112 5.67425 5.67823 5.69895 5.70386 5.74175 5.74587 5.75979 5.77022 5.77144 5.78434 49.88300 49.90417 49.91050 49.91393 49.91538 49.92558 49.93061 49.93431 49.94092 49.94999 49.95752 49.96149 49.96824 49.99051 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 -0.870640 0.340586 0.438775 -0.845714 0.427327 -0.731087 0.386690 0.412192 0.359495 -0.755519 0.405307 -0.839951 0.388009 -0.783849 0.428508 0.349450 -0.775561 0.396469 0.381399 -0.737570 0.380172 0.370505 -0.739830 0.365111 0.376983 -0.752216 0.377546 0.373195 -0.774783 0.354055 0.406315 -0.756093 0.424499 0.316139 -0.749167 0.397445 0.353538 -0.718423 0.360942 0.403383 0.376177 0.480192 -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 0.012936 -0.006195 0.015098 -0.009626 -0.013167 -0.005891 0.002307 0.013106 0.002264 -0.001476 -0.014413 -0.015455 0.001816 0.018696 -0.00000 5.91992351e-01 1.41194178e+00 -1.16021958e-01 1.59805338e+02 -2.68282062e-01 1.57987777e+02 -1.77501117e+00 8.99356989e-02 1.54869874e+02 -14.0670 -0.0009 -0.0007 0.0004 1.5415 5.4758 31.5000 36.4297 40.9173 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 31.4499 36.3284 40.7523 43.6812 48.6941 51.3465 57.1641 60.7765 64.5622 68.1153 72.2656 73.0459 88.5037 96.0993 134.0976 145.9397 153.4102 161.4530 164.8803 170.0004 173.2412 175.3580 184.2389 191.9526 199.4955 202.5588 206.2756 209.8445 220.7337 228.1645 232.1710 235.6853 242.7489 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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF11/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 CONF11 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 1289.3405712457 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) -0.0447913389 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.908960 0.000000 4.512920 5.732692 0.000000 2.742837 5.705089 3.101916 0.000000 1.757313 5.622455 3.442181 0.985809 0.000000 3.684222 7.576952 3.619498 4.433566 3.984780 0.000000 3.184666 6.773792 3.562300 4.258632 3.694450 0.979948 0.000000 3.137017 6.590259 3.045244 0.981793 1.564210 4.147598 4.194331 0.000000 3.212024 7.832873 3.932462 4.062567 3.559192 0.977834 1.543407 3.695422 0.000000 4.998236 0.965293 4.951511 4.757012 4.658189 6.747025 5.968748 5.644486 6.949722 0.000000 5.181774 1.559318 4.466506 4.395412 4.500736 6.754605 6.076197 5.247135 6.947049 0.988011 0.000000 4.314583 4.850131 0.978851 2.770009 3.152456 4.198587 3.947967 3.009858 4.445416 4.063192 3.520203 0.000000 3.591254 4.948265 1.541420 1.787998 2.234084 4.104946 3.859684 2.129113 4.137482 4.065016 3.568310 0.984120 0.000000 2.759949 5.370975 4.060412 4.325123 3.613796 2.794165 1.819017 4.660535 3.116988 4.635720 4.984562 4.020627 3.910175 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3.278290 3.788203 2.182853 2.989114 7.003240 6.587350 3.379950 3.026371 5.003806 5.101373 5.917033 5.470357 4.658196 6.005543 0.977573 0.000000 3.630069 8.258098 3.876352 2.938107 2.934636 3.287245 3.764654 2.093286 2.578798 7.304825 7.028934 4.303415 3.680815 4.910634 5.251014 5.756412 5.985538 5.307547 6.428542 0.977327 1.541698 0.000000 2.744408 8.279830 4.791826 3.614136 3.067807 2.829264 3.131759 3.167342 1.864557 7.337203 7.309764 5.114210 4.473000 4.130418 4.774278 4.782986 5.968070 5.554198 6.393706 2.811851 3.138132 1.854364 0.000000 3.297116 9.057605 5.751732 4.445940 3.860662 3.484480 3.808390 4.008451 2.517870 8.122426 8.148827 6.075326 5.418889 4.764468 5.506065 5.292762 6.809026 6.455053 7.216137 3.555979 3.967926 2.581709 0.964747 0.000000 1.793568 7.510744 4.692021 3.151761 2.414138 3.042359 3.032016 2.967714 2.198051 6.573244 6.614778 4.835437 4.124006 3.592117 4.222725 4.238315 5.438963 5.099473 5.753961 3.200485 3.522229 2.359836 0.981707 1.559276 0.000000 4.223731 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6.780395 6.241652 5.710722 6.162148 4.750717 1.747098 2.288972 2.252120 7.260974 8.208563 6.972120 0.987999 0.000000 3.234517 6.093274 7.102009 4.569251 3.909276 6.909612 6.331246 5.262111 6.407147 5.399872 5.761352 6.567009 5.760927 5.360894 5.581335 5.646404 6.290439 6.301536 5.864598 6.710183 7.133154 6.276375 5.493735 5.716362 4.553212 3.147780 3.822721 3.472312 7.886196 8.840375 7.517049 0.965012 1.551987 0.000000 4.587854 4.718450 4.731646 2.706796 3.231950 6.926357 6.557221 3.494434 6.672286 3.982652 3.427849 3.943569 3.262295 6.045367 5.648405 6.814543 5.190887 4.630236 4.740774 5.254352 5.477115 5.564142 6.203631 6.944109 5.583513 2.799932 3.086315 1.830885 6.122940 6.990801 6.372792 4.498015 3.746051 4.676723 0.000000 3.864813 5.070928 4.078441 1.740077 2.350078 6.064017 5.764420 2.516524 5.760919 4.223076 3.717753 3.406604 2.581233 5.440775 5.140735 6.267082 4.886530 4.248850 4.599351 4.295452 4.547568 4.579984 5.258019 6.016185 4.687370 3.169341 3.423351 2.282921 5.306670 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0.3897004 0.2518295 0.2332747 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= 1.76D-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= 489 489 489 489 489 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74579729462 -1070.74579729458 0.000000000038 -1070.74579729 2 1.067092295761e+03 -5.109899585253e+03 1.682751809706e+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. PT240.100S Tue Nov 5 07:19:36 2024 -19.13062 -19.12923 -19.12842 -19.12737 -19.12658 -19.12142 -19.11885 -19.11798 -19.11707 -19.11561 -19.11483 -19.11480 -19.11382 -19.11271 -1.02942 -1.02453 -1.02008 -1.01855 -1.01683 -1.01337 -1.01140 -1.00555 -1.00302 -1.00020 -0.99750 -0.99492 -0.98993 -0.98751 -0.54769 -0.54443 -0.54065 -0.53947 -0.53721 -0.53265 -0.53216 -0.52932 -0.52732 -0.52208 -0.52182 -0.52110 -0.51939 -0.51612 -0.44459 -0.44098 -0.42896 -0.42334 -0.41553 -0.41381 -0.40213 -0.39724 -0.39526 -0.39140 -0.38467 -0.37864 -0.37452 -0.36237 -0.33005 -0.32960 -0.32852 -0.32665 -0.32559 -0.32321 -0.32181 -0.32110 -0.31886 -0.31805 -0.31723 -0.31518 -0.31470 -0.31257 -0.00014 0.02685 0.03825 0.04103 0.05738 0.06114 0.07447 0.08028 0.09438 0.09973 0.10080 0.10766 0.10980 0.11087 0.12019 0.12375 0.12855 0.13405 0.13978 0.14561 0.15154 0.15577 0.15936 0.16028 0.16897 0.17101 0.18076 0.18199 0.18471 0.19250 0.19415 0.19755 0.20322 0.20715 0.21421 0.21709 0.22081 0.22726 0.22804 0.22947 0.23590 0.23832 0.24076 0.24665 0.25107 0.25316 0.25727 0.26335 0.26542 0.26767 0.27189 0.27422 0.27647 0.27839 0.28124 0.28362 0.28682 0.28793 0.28961 0.29190 0.29872 0.30278 0.30752 0.30767 0.31623 0.32121 0.32500 0.33600 0.34655 0.36160 0.38897 0.40295 0.41791 0.42636 0.44177 0.45842 0.46508 0.47020 0.47664 0.48358 0.49087 0.50850 0.51267 0.51832 0.52604 0.53101 0.54437 0.55141 0.55631 0.56290 0.57201 0.57875 0.58120 0.58945 0.59168 0.59716 0.61407 0.61570 0.62385 0.62983 0.63578 0.63982 0.64743 0.65539 0.66616 0.67175 0.67496 0.68343 0.69170 0.70801 0.71416 0.72535 0.94452 0.94754 0.95199 0.96292 0.97107 0.97171 0.97802 0.98759 0.99111 1.00182 1.01033 1.01966 1.02853 1.03673 1.03958 1.04395 1.04587 1.05175 1.05637 1.05864 1.06468 1.06815 1.07517 1.07682 1.08323 1.09083 1.09597 1.10388 1.10802 1.11377 1.11552 1.11641 1.12715 1.13206 1.13732 1.14088 1.15442 1.16285 1.17140 1.19128 1.20391 1.22032 1.24194 1.25451 1.26084 1.27603 1.28066 1.28677 1.29660 1.30611 1.31368 1.32072 1.32774 1.33201 1.33721 1.34214 1.35046 1.35925 1.36628 1.36896 1.38069 1.38405 1.39726 1.40169 1.40860 1.42041 1.42305 1.43018 1.43844 1.45203 1.45530 1.47308 1.47934 1.48233 1.49082 1.50999 1.51623 1.52736 1.53987 1.54443 1.55263 1.56214 1.57249 1.57979 1.58535 1.59196 1.61326 1.62433 1.62819 1.63152 1.65385 1.66090 1.67298 1.67816 1.69334 1.70547 1.72132 1.74007 1.74085 1.75420 1.76619 1.76666 1.77654 1.78167 1.79390 1.80260 1.81277 1.82207 1.84026 1.85408 1.87438 1.88486 2.03099 2.03591 2.04747 2.04961 2.05302 2.05974 2.18708 2.21141 2.22178 2.23875 2.25162 2.28090 2.28225 2.29360 2.32824 2.33430 2.34619 2.35441 2.36176 2.37739 2.39221 2.39474 2.41319 2.42083 2.43059 2.45120 2.47223 2.49175 2.53774 2.55152 2.56209 2.57899 2.58634 2.59649 2.66395 2.67377 2.68448 2.69070 2.69442 2.71286 2.73310 2.74010 2.74277 2.75083 2.77090 2.77610 2.78682 2.80625 2.81066 2.82611 2.82988 2.84816 2.85206 2.87802 2.90888 2.92519 3.06781 3.07148 3.07441 3.08393 3.08889 3.09404 3.09879 3.10361 3.10976 3.11193 3.12334 3.12800 3.12887 3.13215 3.13774 3.14309 3.14963 3.15178 3.15773 3.15883 3.17143 3.17569 3.18113 3.18211 3.18320 3.18722 3.19637 3.20723 3.29846 3.31199 3.31246 3.31970 3.32250 3.32592 3.33431 3.34652 3.35587 3.36168 3.36394 3.37122 3.39473 3.41565 3.68161 3.69292 3.70019 3.70758 3.71494 3.72387 3.73157 3.73900 3.74229 3.75655 3.76277 3.77182 3.77637 3.82046 3.90372 3.91263 3.91549 3.91948 3.92649 3.93115 3.93505 3.94001 3.95173 3.95651 3.96168 3.97998 3.98498 4.03618 5.00886 5.01656 5.02323 5.02503 5.03055 5.03241 5.03692 5.04043 5.04657 5.06240 5.07700 5.08582 5.10982 5.12737 5.37305 5.39837 5.40615 5.42952 5.44697 5.44845 5.45694 5.46791 5.47357 5.48493 5.50149 5.52085 5.54391 5.56393 5.65531 5.65722 5.66595 5.67112 5.67425 5.67823 5.69895 5.70386 5.74175 5.74587 5.75979 5.77022 5.77144 5.78434 49.88300 49.90417 49.91050 49.91393 49.91538 49.92558 49.93061 49.93431 49.94092 49.94999 49.95752 49.96149 49.96824 49.99051 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 -0.870641 0.340586 0.438775 -0.845713 0.427326 -0.731088 0.386690 0.412192 0.359496 -0.755519 0.405307 -0.839951 0.388009 -0.783849 0.428508 0.349450 -0.775562 0.396470 0.381400 -0.737570 0.380171 0.370505 -0.739830 0.365111 0.376982 -0.752217 0.377546 0.373195 -0.774783 0.354055 0.406315 -0.756094 0.424499 0.316139 -0.749166 0.397445 0.353538 -0.718423 0.360942 0.403384 0.376177 0.480193 -0.00000 1.5047 3.5888 -0.2949 3.9026 -98.2352 -93.2307 -92.7731 5.1173 4.8247 -5.4716 -3.4888 1.5156 1.9732 5.1173 4.8247 -5.4716 18.5499 59.1438 12.4641 90.0441 -20.3176 19.5155 -73.4801 32.5946 -25.0785 18.4057 -3374.7999 -1602.2463 -1185.4898 163.1184 -191.3882 -97.5469 -145.0016 212.9117 87.1107 -697.0358 -812.5987 -552.9013 -125.6077 3.8543 40.4612 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 05-Nov-2024 0 Wavefunction 14H2O CONF11 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7457973 RMSD=7.765e-09 Dipole=-1.404811,-0.1254999,0.606836 Quadrupole=3.9172435,-4.7312643,0.8140208,-3.6032801,-0.7379575,-4.0300178 PG=C01 [X(H28O14)] 0 -1.8953983245 -0.6882082141 0.8134021337 0 1.9430140578 -2.8358485867 -3.1324867822 0 2.1454762792 1.3212108439 0.8097993861 0 -0.6949323266 1.4409858932 -0.4310122738 0 -1.1368052352 0.6727253388 0.0006622762 0 0.3049410838 0.0774723244 3.6674747022 0 0.3260811469 -0.7176790912 3.0951246424 0 -0.7236602257 2.163347164 0.2332823072 0 -0.5809264343 0.4602543335 3.5097510091 0 1.4457347068 -2.2297558864 -2.569321569 0 1.7928959764 -1.3267374278 -2.7698286122 0 2.0042298826 0.9295979336 -0.0761109848 0 1.0462056557 1.0801272318 -0.2435084571 0 0.2226815936 -2.0849158751 1.8998018428 0 0.9645345393 -2.0737313978 1.2418026578 0 0.140051897 -2.9961114814 2.2062423808 0 2.2225944947 -1.8161345487 0.113177898 0 2.1932677083 -0.8335027442 0.0554573013 0 1.9596215356 -2.1107830575 -0.7812008235 0 -0.6303775861 3.1968110882 1.7416273552 0 0.2608843442 2.9170558141 2.0297904246 0 -1.2348417146 2.5936850614 2.2170541035 0 -2.1882390034 1.1327000821 2.8457197496 0 -3.0107794966 1.1002419288 3.3488198463 0 -2.2816395805 0.4810770105 2.1174254365 0 -1.1832202296 -1.4997323215 -3.2699950912 0 -0.3069451319 -1.8717538182 -3.0423884504 0 -1.0295507497 -0.5331072792 -3.2814525596 0 1.8344519526 1.9986158448 2.490281205 0 2.4975143426 2.3477098137 3.0980011836 0 1.3628133444 1.2785480325 2.9779683823 0 -2.992888935 -2.0517710132 -1.2954283788 0 -2.3561251985 -1.8476031898 -2.0227450111 0 -3.8337504177 -1.6740551845 -1.5809655838 0 -0.487741188 1.2082876778 -3.1198168219 0 -0.6373476661 1.4220528652 -2.1700332264 0 -0.8409301688 1.9496504715 -3.6262352319 0 2.1848812219 0.392761352 -2.8939727709 0 2.3534361727 0.6360928087 -1.9667872367 0 -1.1843498833 -1.267967854 1.1626338692 0 1.290392887 0.7514566975 -3.0699034605 0 -2.3420423464 -1.1905038679 0.0935832828 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:-1.8954,-.6882,.8134;1.943,-2.8358,-3.1325;2.1455,1.3212,.8098;-.6949,1.441,-.431;-1.1368,.6727,.0007;.3049,.0775,3.6675;.3261,-.7177,3.0951;-.7237,2.1633,.2333;-.5809,.4603,3.5098;1.4457,-2.2298,-2.5693;1.7929,-1.3267,-2.7698;2.0042,.9296,-.0761;1.0462,1.0801,-.2435;.2227,-2.0849,1.8998;.9645,-2.0737,1.2418;.1401,-2.9961,2.2062;2.2226,-1.8161,.1132;2.1933,-.8335,.0555;1.9596,-2.1108,-.7812;-.6304,3.1968,1.7416;.2609,2.9171,2.0298;-1.2348,2.5937,2.2171;-2.1882,1.1327,2.8457;-3.0108,1.1002,3.3488;-2.2816,.4811,2.1174;-1.1832,-1.4997,-3.27;-.3069,-1.8718,-3.0424;-1.0296,-.5331,-3.2815;1.8345,1.9986,2.4903;2.4975,2.3477,3.098;1.3628,1.2785,2.978;-2.9929,-2.0518,-1.2954;-2.3561,-1.8476,-2.0227;-3.8338,-1.6741,-1.581;-.4877,1.2083,-3.1198;-.6373,1.4221,-2.17;-.8409,1.9497,-3.6262;2.1849,.3928,-2.894;2.3534,.6361,-1.9668;-1.1844,-1.268,1.1626;1.2904,.7515,-3.0699;-2.342,-1.1905,.0936; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF11/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 CONF11 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 1289.3405712457 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) -0.0447913389 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.908960 0.000000 4.512920 5.732692 0.000000 2.742837 5.705089 3.101916 0.000000 1.757313 5.622455 3.442181 0.985809 0.000000 3.684222 7.576952 3.619498 4.433566 3.984780 0.000000 3.184666 6.773792 3.562300 4.258632 3.694450 0.979948 0.000000 3.137017 6.590259 3.045244 0.981793 1.564210 4.147598 4.194331 0.000000 3.212024 7.832873 3.932462 4.062567 3.559192 0.977834 1.543407 3.695422 0.000000 4.998236 0.965293 4.951511 4.757012 4.658189 6.747025 5.968748 5.644486 6.949722 0.000000 5.181774 1.559318 4.466506 4.395412 4.500736 6.754605 6.076197 5.247135 6.947049 0.988011 0.000000 4.314583 4.850131 0.978851 2.770009 3.152456 4.198587 3.947967 3.009858 4.445416 4.063192 3.520203 0.000000 3.591254 4.948265 1.541420 1.787998 2.234084 4.104946 3.859684 2.129113 4.137482 4.065016 3.568310 0.984120 0.000000 2.759949 5.370975 4.060412 4.325123 3.613796 2.794165 1.819017 4.660535 3.116988 4.635720 4.984562 4.020627 3.910175 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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:.5966,2.0705,.2914;-4.0833,-1.1593,1.8987;1.1305,-2.3896,-.1425;.1945,.1621,-1.6372;.3241,.8577,-.9508;3.3956,-.0406,1.4236;2.5625,.1517,1.9023;1.085,.0071,-2.0205;3.4472,.6616,.745;-3.3037,-.8421,1.426;-3.1631,-1.4742,.6798;.1719,-2.1966,-.185;.1298,-1.3526,-.6893;.9432,.5986,2.6002;.2982,-.1544,2.5811;.8821,.9914,3.4794;-.7161,-1.5089,2.3371;-.3919,-1.8004,1.4541;-1.6385,-1.2326,2.1679;2.8659,-.3,-2.3136;2.9737,-1.0306,-1.6731;3.1083,.4994,-1.8063;3.1839,1.9146,-.6104;3.6825,2.7392,-.6578;2.2684,2.1575,-.3523;-3.5203,1.3546,-.3241;-3.5028,.6632,.3685;-3.17,.8989,-1.1164;2.9572,-2.1881,-.1926;3.6132,-2.881,-.0498;3.1585,-1.4757,.4637;-1.8069,3.3872,.3173;-2.436,2.6664,.0707;-1.8777,4.039,-.3907;-2.386,-.1588,-2.3888;-1.4198,-.0154,-2.2621;-2.5493,-.1004,-3.3378;-2.6424,-2.4046,-.7306;-1.704,-2.5728,-.535;.6562,1.6108,1.1567;-2.6164,-1.6879,-1.3979;-.2338,2.5998,.3088; 0.3897004 0.2518295 0.2332747 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= 1.76D-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= 489 489 489 489 489 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74579729462 -1070.74579729456 0.000000000062 -1070.74579729 2 1.067092295761e+03 -5.109899585253e+03 1.682751809706e+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. PT10109.200S Tue Nov 5 07:43:40 2024 -19.13062 -19.12923 -19.12842 -19.12737 -19.12658 -19.12142 -19.11885 -19.11798 -19.11707 -19.11561 -19.11483 -19.11480 -19.11382 -19.11271 -1.02942 -1.02453 -1.02008 -1.01855 -1.01683 -1.01337 -1.01140 -1.00555 -1.00302 -1.00020 -0.99750 -0.99492 -0.98993 -0.98751 -0.54769 -0.54443 -0.54065 -0.53947 -0.53721 -0.53265 -0.53216 -0.52932 -0.52732 -0.52208 -0.52182 -0.52110 -0.51939 -0.51612 -0.44459 -0.44098 -0.42896 -0.42334 -0.41553 -0.41381 -0.40213 -0.39724 -0.39526 -0.39140 -0.38467 -0.37864 -0.37452 -0.36237 -0.33005 -0.32960 -0.32852 -0.32665 -0.32559 -0.32321 -0.32181 -0.32110 -0.31886 -0.31805 -0.31723 -0.31518 -0.31470 -0.31257 -0.00014 0.02685 0.03825 0.04103 0.05738 0.06114 0.07447 0.08028 0.09438 0.09973 0.10080 0.10766 0.10980 0.11087 0.12019 0.12375 0.12855 0.13405 0.13978 0.14561 0.15154 0.15577 0.15936 0.16028 0.16897 0.17101 0.18076 0.18199 0.18471 0.19250 0.19415 0.19755 0.20322 0.20715 0.21421 0.21709 0.22081 0.22726 0.22804 0.22947 0.23590 0.23832 0.24076 0.24665 0.25107 0.25316 0.25727 0.26335 0.26542 0.26767 0.27189 0.27422 0.27647 0.27839 0.28124 0.28362 0.28682 0.28793 0.28961 0.29190 0.29872 0.30278 0.30752 0.30767 0.31623 0.32121 0.32500 0.33600 0.34655 0.36160 0.38897 0.40295 0.41791 0.42636 0.44177 0.45842 0.46508 0.47020 0.47664 0.48358 0.49087 0.50850 0.51267 0.51832 0.52604 0.53101 0.54437 0.55141 0.55631 0.56290 0.57201 0.57875 0.58120 0.58945 0.59168 0.59716 0.61407 0.61570 0.62385 0.62983 0.63578 0.63982 0.64743 0.65539 0.66616 0.67175 0.67496 0.68343 0.69170 0.70801 0.71416 0.72535 0.94452 0.94754 0.95199 0.96292 0.97107 0.97171 0.97802 0.98759 0.99111 1.00182 1.01033 1.01966 1.02853 1.03673 1.03958 1.04395 1.04587 1.05175 1.05637 1.05864 1.06468 1.06815 1.07517 1.07682 1.08323 1.09083 1.09597 1.10388 1.10802 1.11377 1.11552 1.11641 1.12715 1.13206 1.13732 1.14088 1.15442 1.16285 1.17140 1.19128 1.20391 1.22032 1.24194 1.25451 1.26084 1.27603 1.28066 1.28677 1.29660 1.30611 1.31368 1.32072 1.32774 1.33201 1.33721 1.34214 1.35046 1.35925 1.36628 1.36896 1.38069 1.38405 1.39726 1.40169 1.40860 1.42041 1.42305 1.43018 1.43844 1.45203 1.45530 1.47308 1.47934 1.48233 1.49082 1.50999 1.51623 1.52736 1.53987 1.54443 1.55263 1.56214 1.57249 1.57979 1.58535 1.59196 1.61326 1.62433 1.62819 1.63152 1.65385 1.66090 1.67298 1.67816 1.69334 1.70547 1.72132 1.74007 1.74085 1.75420 1.76619 1.76666 1.77654 1.78167 1.79390 1.80260 1.81277 1.82207 1.84026 1.85408 1.87438 1.88486 2.03099 2.03591 2.04747 2.04961 2.05302 2.05974 2.18708 2.21141 2.22178 2.23875 2.25162 2.28090 2.28225 2.29360 2.32824 2.33430 2.34619 2.35441 2.36176 2.37739 2.39221 2.39474 2.41319 2.42083 2.43059 2.45120 2.47223 2.49175 2.53774 2.55152 2.56209 2.57899 2.58634 2.59649 2.66395 2.67377 2.68448 2.69070 2.69442 2.71286 2.73310 2.74010 2.74277 2.75083 2.77090 2.77610 2.78682 2.80625 2.81066 2.82611 2.82988 2.84816 2.85206 2.87802 2.90888 2.92519 3.06781 3.07148 3.07441 3.08393 3.08889 3.09404 3.09879 3.10361 3.10976 3.11193 3.12334 3.12800 3.12887 3.13215 3.13774 3.14309 3.14963 3.15178 3.15773 3.15883 3.17143 3.17569 3.18113 3.18211 3.18320 3.18722 3.19637 3.20723 3.29846 3.31199 3.31246 3.31970 3.32250 3.32592 3.33431 3.34652 3.35587 3.36168 3.36394 3.37122 3.39473 3.41565 3.68161 3.69292 3.70019 3.70758 3.71494 3.72387 3.73157 3.73900 3.74229 3.75655 3.76277 3.77182 3.77637 3.82046 3.90372 3.91263 3.91549 3.91948 3.92649 3.93115 3.93505 3.94001 3.95173 3.95651 3.96168 3.97998 3.98498 4.03618 5.00886 5.01656 5.02323 5.02503 5.03055 5.03241 5.03692 5.04043 5.04657 5.06240 5.07700 5.08582 5.10982 5.12737 5.37305 5.39837 5.40615 5.42952 5.44697 5.44845 5.45694 5.46791 5.47357 5.48493 5.50149 5.52085 5.54391 5.56393 5.65531 5.65722 5.66595 5.67112 5.67425 5.67823 5.69895 5.70386 5.74175 5.74587 5.75979 5.77022 5.77144 5.78434 49.88300 49.90417 49.91050 49.91393 49.91538 49.92558 49.93061 49.93431 49.94092 49.94999 49.95752 49.96149 49.96824 49.99051 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 -0.870641 0.340586 0.438775 -0.845713 0.427326 -0.731088 0.386690 0.412192 0.359496 -0.755519 0.405307 -0.839951 0.388009 -0.783849 0.428508 0.349450 -0.775562 0.396470 0.381400 -0.737570 0.380171 0.370505 -0.739830 0.365111 0.376982 -0.752217 0.377546 0.373195 -0.774783 0.354055 0.406315 -0.756094 0.424499 0.316139 -0.749166 0.397445 0.353538 -0.718423 0.360942 0.403384 0.376177 0.480193 -0.00000 1.5047 3.5888 -0.2949 3.9026 -98.2352 -93.2307 -92.7731 5.1173 4.8247 -5.4716 -3.4888 1.5156 1.9732 5.1173 4.8247 -5.4716 18.5499 59.1438 12.4641 90.0441 -20.3176 19.5155 -73.4801 32.5946 -25.0785 18.4057 -3374.7999 -1602.2463 -1185.4898 163.1184 -191.3882 -97.5469 -145.0016 212.9117 87.1107 -697.0358 -812.5987 -552.9013 -125.6077 3.8543 40.4612 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 05-Nov-2024 0 Wavefunction 14H2O CONF11water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7457973 RMSD=7.765e-09 Dipole=-1.404811,-0.1254999,0.606836 Quadrupole=3.9172435,-4.7312643,0.8140208,-3.6032801,-0.7379575,-4.0300178 PG=C01 [X(H28O14)] 0 -1.8953983245 -0.6882082141 0.8134021337 0 1.9430140578 -2.8358485867 -3.1324867822 0 2.1454762792 1.3212108439 0.8097993861 0 -0.6949323266 1.4409858932 -0.4310122738 0 -1.1368052352 0.6727253388 0.0006622762 0 0.3049410838 0.0774723244 3.6674747022 0 0.3260811469 -0.7176790912 3.0951246424 0 -0.7236602257 2.163347164 0.2332823072 0 -0.5809264343 0.4602543335 3.5097510091 0 1.4457347068 -2.2297558864 -2.569321569 0 1.7928959764 -1.3267374278 -2.7698286122 0 2.0042298826 0.9295979336 -0.0761109848 0 1.0462056557 1.0801272318 -0.2435084571 0 0.2226815936 -2.0849158751 1.8998018428 0 0.9645345393 -2.0737313978 1.2418026578 0 0.140051897 -2.9961114814 2.2062423808 0 2.2225944947 -1.8161345487 0.113177898 0 2.1932677083 -0.8335027442 0.0554573013 0 1.9596215356 -2.1107830575 -0.7812008235 0 -0.6303775861 3.1968110882 1.7416273552 0 0.2608843442 2.9170558141 2.0297904246 0 -1.2348417146 2.5936850614 2.2170541035 0 -2.1882390034 1.1327000821 2.8457197496 0 -3.0107794966 1.1002419288 3.3488198463 0 -2.2816395805 0.4810770105 2.1174254365 0 -1.1832202296 -1.4997323215 -3.2699950912 0 -0.3069451319 -1.8717538182 -3.0423884504 0 -1.0295507497 -0.5331072792 -3.2814525596 0 1.8344519526 1.9986158448 2.490281205 0 2.4975143426 2.3477098137 3.0980011836 0 1.3628133444 1.2785480325 2.9779683823 0 -2.992888935 -2.0517710132 -1.2954283788 0 -2.3561251985 -1.8476031898 -2.0227450111 0 -3.8337504177 -1.6740551845 -1.5809655838 0 -0.487741188 1.2082876778 -3.1198168219 0 -0.6373476661 1.4220528652 -2.1700332264 0 -0.8409301688 1.9496504715 -3.6262352319 0 2.1848812219 0.392761352 -2.8939727709 0 2.3534361727 0.6360928087 -1.9667872367 0 -1.1843498833 -1.267967854 1.1626338692 0 1.290392887 0.7514566975 -3.0699034605 0 -2.3420423464 -1.1905038679 0.0935832828 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:-1.8954,-.6882,.8134;1.943,-2.8358,-3.1325;2.1455,1.3212,.8098;-.6949,1.441,-.431;-1.1368,.6727,.0007;.3049,.0775,3.6675;.3261,-.7177,3.0951;-.7237,2.1633,.2333;-.5809,.4603,3.5098;1.4457,-2.2298,-2.5693;1.7929,-1.3267,-2.7698;2.0042,.9296,-.0761;1.0462,1.0801,-.2435;.2227,-2.0849,1.8998;.9645,-2.0737,1.2418;.1401,-2.9961,2.2062;2.2226,-1.8161,.1132;2.1933,-.8335,.0555;1.9596,-2.1108,-.7812;-.6304,3.1968,1.7416;.2609,2.9171,2.0298;-1.2348,2.5937,2.2171;-2.1882,1.1327,2.8457;-3.0108,1.1002,3.3488;-2.2816,.4811,2.1174;-1.1832,-1.4997,-3.27;-.3069,-1.8718,-3.0424;-1.0296,-.5331,-3.2815;1.8345,1.9986,2.4903;2.4975,2.3477,3.098;1.3628,1.2785,2.978;-2.9929,-2.0518,-1.2954;-2.3561,-1.8476,-2.0227;-3.8338,-1.6741,-1.581;-.4877,1.2083,-3.1198;-.6373,1.4221,-2.17;-.8409,1.9497,-3.6262;2.1849,.3928,-2.894;2.3534,.6361,-1.9668;-1.1844,-1.268,1.1626;1.2904,.7515,-3.0699;-2.342,-1.1905,.0936; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF11/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 CONF11 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 1289.3405712457 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) -0.0447913389 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.908960 0.000000 4.512920 5.732692 0.000000 2.742837 5.705089 3.101916 0.000000 1.757313 5.622455 3.442181 0.985809 0.000000 3.684222 7.576952 3.619498 4.433566 3.984780 0.000000 3.184666 6.773792 3.562300 4.258632 3.694450 0.979948 0.000000 3.137017 6.590259 3.045244 0.981793 1.564210 4.147598 4.194331 0.000000 3.212024 7.832873 3.932462 4.062567 3.559192 0.977834 1.543407 3.695422 0.000000 4.998236 0.965293 4.951511 4.757012 4.658189 6.747025 5.968748 5.644486 6.949722 0.000000 5.181774 1.559318 4.466506 4.395412 4.500736 6.754605 6.076197 5.247135 6.947049 0.988011 0.000000 4.314583 4.850131 0.978851 2.770009 3.152456 4.198587 3.947967 3.009858 4.445416 4.063192 3.520203 0.000000 3.591254 4.948265 1.541420 1.787998 2.234084 4.104946 3.859684 2.129113 4.137482 4.065016 3.568310 0.984120 0.000000 2.759949 5.370975 4.060412 4.325123 3.613796 2.794165 1.819017 4.660535 3.116988 4.635720 4.984562 4.020627 3.910175 0.000000 3.206621 4.546719 3.620343 4.231475 3.674110 3.308569 2.383548 4.671183 3.735388 3.844550 4.163817 3.440618 3.487068 0.991682 0.000000 3.377792 5.637232 4.960953 5.228780 4.467137 3.407243 2.452748 5.590938 3.763696 5.009802 5.502725 4.908716 4.841293 0.964889 1.568662 0.000000 4.326707 3.413550 3.214680 4.406466 4.182422 4.460512 3.700726 4.952890 4.957659 2.823189 2.955652 2.760898 3.146339 2.695166 1.709639 3.179662 0.000000 4.160863 3.772930 2.283442 3.708322 3.655285 4.176401 3.569227 4.185833 4.615420 3.065582 2.895828 1.778080 2.251025 2.975038 2.110774 3.676744 0.984762 0.000000 4.407681 2.460598 3.787401 4.447960 4.236400 5.226580 4.431150 5.147559 5.610426 1.864299 2.144100 3.121387 3.362343 3.194590 2.254798 3.608248 0.977694 1.544679 0.000000 4.189899 8.171433 3.477290 2.794182 3.107803 3.783383 4.250882 1.830807 3.258443 7.234788 6.832860 3.922446 3.351424 5.352511 5.529212 6.257932 5.993406 5.201882 6.422096 0.000000 4.373452 7.910409 2.754412 3.024553 3.332854 3.278290 3.788203 2.182853 2.989114 7.003240 6.587350 3.379950 3.026371 5.003806 5.101373 5.917033 5.470357 4.658196 6.005543 0.977573 0.000000 3.630069 8.258098 3.876352 2.938107 2.934636 3.287245 3.764654 2.093286 2.578798 7.304825 7.028934 4.303415 3.680815 4.910634 5.251014 5.756412 5.985538 5.307547 6.428542 0.977327 1.541698 0.000000 2.744408 8.279830 4.791826 3.614136 3.067807 2.829264 3.131759 3.167342 1.864557 7.337203 7.309764 5.114210 4.473000 4.130418 4.774278 4.782986 5.968070 5.554198 6.393706 2.811851 3.138132 1.854364 0.000000 3.297116 9.057605 5.751732 4.445940 3.860662 3.484480 3.808390 4.008451 2.517870 8.122426 8.148827 6.075326 5.418889 4.764468 5.506065 5.292762 6.809026 6.455053 7.216137 3.555979 3.967926 2.581709 0.964747 0.000000 1.793568 7.510744 4.692021 3.151761 2.414138 3.042359 3.032016 2.967714 2.198051 6.573244 6.614778 4.835437 4.124006 3.592117 4.222725 4.238315 5.438963 5.099473 5.753961 3.200485 3.522229 2.359836 0.981707 1.559276 0.000000 4.223731 3.402566 5.973497 4.116561 3.926694 7.268472 6.588198 5.089430 7.083026 2.816963 3.022807 5.124683 4.559127 5.389416 5.029776 5.829183 4.810982 4.785725 4.055235 6.890538 7.048488 6.845907 6.733627 7.342244 5.844179 0.000000 4.334868 2.449472 5.572140 4.236043 4.052555 7.013997 6.277076 5.213992 6.960162 1.850363 2.186473 4.689126 4.286998 4.975057 4.473449 5.386289 4.044659 4.114083 3.210518 6.977232 6.998723 6.961528 6.872833 7.549240 6.004907 0.978807 0.000000 4.188267 3.763104 5.500694 3.483392 3.498259 7.102201 6.521698 4.440473 6.878116 3.084280 2.976208 4.649467 4.017511 5.551720 5.177812 6.127737 4.872999 4.648845 4.204221 6.269207 6.463602 6.328708 6.454434 7.110106 5.634197 0.978831 1.539898 0.000000 4.893131 7.416155 1.838378 3.904189 4.096896 2.723230 3.165324 3.415424 3.039725 6.605286 6.223219 2.785317 2.989742 4.429639 4.347352 5.281948 4.511496 3.752068 5.254086 2.841045 1.879281 3.138363 4.130156 5.002043 4.402744 7.384143 7.083486 6.922792 0.000000 5.808087 8.123776 2.532489 4.844358 5.060372 3.207126 3.756560 4.314692 3.634395 7.360569 6.959129 3.511319 3.857298 5.124326 5.034346 5.908408 5.130531 4.412454 5.934281 3.513464 2.543176 3.842792 4.847286 5.653352 5.223616 8.300723 7.960732 7.838158 0.964801 0.000000 4.378290 7.389354 2.305502 3.985204 3.934395 1.742726 2.252435 3.559430 2.174976 6.564107 6.325318 3.140156 3.243073 3.711500 3.796139 4.512585 4.303871 3.700201 5.096577 3.030030 2.190433 3.009383 3.556506 4.392908 3.828646 7.296450 6.996942 6.941603 0.989333 1.563669 0.000000 2.740612 5.324725 6.497060 4.269329 3.542284 6.327698 5.663243 5.025294 5.934440 4.621240 5.059967 5.945292 5.218200 4.533265 4.700981 4.792577 5.407491 5.495934 4.979485 6.507901 6.806861 6.083463 5.285587 5.612891 4.309149 2.734696 3.209138 3.178888 7.351221 8.294708 6.951625 0.000000 3.098418 4.548709 6.191050 4.013476 3.454414 6.570068 5.887576 4.882860 6.251884 3.859913 4.247801 5.524032 4.828369 4.700312 4.662101 5.043244 5.052507 5.103362 4.498485 6.526471 6.780395 6.241652 5.710722 6.162148 4.750717 1.747098 2.288972 2.252120 7.260974 8.208563 6.972120 0.987999 0.000000 3.234517 6.093274 7.102009 4.569251 3.909276 6.909612 6.331246 5.262111 6.407147 5.399872 5.761352 6.567009 5.760927 5.360894 5.581335 5.646404 6.290439 6.301536 5.864598 6.710183 7.133154 6.276375 5.493735 5.716362 4.553212 3.147780 3.822721 3.472312 7.886196 8.840375 7.517049 0.965012 1.551987 0.000000 4.587854 4.718450 4.731646 2.706796 3.231950 6.926357 6.557221 3.494434 6.672286 3.982652 3.427849 3.943569 3.262295 6.045367 5.648405 6.814543 5.190887 4.630236 4.740774 5.254352 5.477115 5.564142 6.203631 6.944109 5.583513 2.799932 3.086315 1.830885 6.122940 6.990801 6.372792 4.498015 3.746051 4.676723 0.000000 3.864813 5.070928 4.078441 1.740077 2.350078 6.064017 5.764420 2.516524 5.760919 4.223076 3.717753 3.406604 2.581233 5.440775 5.140735 6.267082 4.886530 4.248850 4.599351 4.295452 4.547568 4.579984 5.258019 6.016185 4.687370 3.169341 3.423351 2.282921 5.306670 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5.234135 4.478293 3.604884 4.036247 2.625599 3.571015 3.800005 3.680444 5.775617 6.705728 5.304889 1.759186 2.216038 2.294151 4.417983 3.854270 5.094208 5.650244 5.443262 1.577695 5.193597 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:.5966,2.0705,.2914;-4.0833,-1.1593,1.8987;1.1305,-2.3896,-.1425;.1945,.1621,-1.6372;.3241,.8577,-.9508;3.3956,-.0406,1.4236;2.5625,.1517,1.9023;1.085,.0071,-2.0205;3.4472,.6616,.745;-3.3037,-.8421,1.426;-3.1631,-1.4742,.6798;.1719,-2.1966,-.185;.1298,-1.3526,-.6893;.9432,.5986,2.6002;.2982,-.1544,2.5811;.8821,.9914,3.4794;-.7161,-1.5089,2.3371;-.3919,-1.8004,1.4541;-1.6385,-1.2326,2.1679;2.8659,-.3,-2.3136;2.9737,-1.0306,-1.6731;3.1083,.4994,-1.8063;3.1839,1.9146,-.6104;3.6825,2.7392,-.6578;2.2684,2.1575,-.3523;-3.5203,1.3546,-.3241;-3.5028,.6632,.3685;-3.17,.8989,-1.1164;2.9572,-2.1881,-.1926;3.6132,-2.881,-.0498;3.1585,-1.4757,.4637;-1.8069,3.3872,.3173;-2.436,2.6664,.0707;-1.8777,4.039,-.3907;-2.386,-.1588,-2.3888;-1.4198,-.0154,-2.2621;-2.5493,-.1004,-3.3378;-2.6424,-2.4046,-.7306;-1.704,-2.5728,-.535;.6562,1.6108,1.1567;-2.6164,-1.6879,-1.3979;-.2338,2.5998,.3088; 0.3897004 0.2518295 0.2332747 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= 8.82D-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= 869 869 869 869 869 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.75687176346 -1070.78243858442 -0.025566820957 -1070.78253787640 -0.000099291980 -1070.78255472694 -0.000016850540 -1070.78256377602 -0.000009049082 -1070.78256385704 -0.000000081021 -1070.78256387062 -0.000000013574 -1070.78256387117 -0.000000000558 -1070.78256387 8 1.066995950046e+03 -5.110192557954e+03 1.683104361546e+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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1.93092 1.95063 1.95596 1.98788 1.99147 2.01112 2.04316 2.06096 2.06943 2.09481 2.10970 2.12787 2.14342 2.15717 2.16643 2.19814 2.20536 2.22382 2.23300 2.24487 2.25943 2.26465 2.26872 2.29011 2.29613 2.30787 2.34148 2.36575 2.37627 2.38083 2.38864 2.44607 2.70940 2.72532 2.73270 2.73528 2.73879 2.74040 2.75361 2.76275 2.77797 2.78635 2.79444 2.80925 2.81728 2.82913 2.84645 2.85656 2.87674 2.88824 2.89462 2.91619 2.94624 2.96026 2.98711 3.00048 3.01656 3.05366 3.06517 3.10921 3.12355 3.13422 3.15381 3.16807 3.18046 3.18477 3.19250 3.19556 3.20980 3.22024 3.22908 3.23319 3.24596 3.25896 3.26653 3.27327 3.28217 3.30213 3.30695 3.31078 3.31579 3.32506 3.34140 3.34353 3.35714 3.36136 3.37301 3.37884 3.38554 3.39100 3.39632 3.40600 3.41180 3.41331 3.42119 3.43069 3.43727 3.44864 3.45513 3.46271 3.46577 3.46835 3.47512 3.47961 3.48392 3.48739 3.49397 3.50226 3.50411 3.51623 3.52136 3.52369 3.52820 3.53321 3.53697 3.54529 3.55459 3.56100 3.57310 3.58086 3.59017 3.59412 3.60665 3.61184 3.62360 3.62591 3.64590 3.65497 3.68855 3.70993 3.80806 3.81789 3.82618 3.82824 3.83454 3.86800 3.93075 3.95025 3.96217 3.97287 3.97776 4.01110 4.01821 4.02684 4.04670 4.05083 4.05403 4.06168 4.06684 4.08036 4.11855 4.12708 4.13597 4.14629 4.15142 4.15883 4.16261 4.17564 4.17820 4.18083 4.19396 4.20202 4.21554 4.22042 4.23423 4.24211 4.24785 4.25533 4.27205 4.28939 4.29982 4.31952 4.32850 4.34423 4.34790 4.35292 4.36414 4.37329 4.37865 4.39043 4.40901 4.41769 4.42924 4.44259 4.44858 4.45853 4.64390 4.64578 4.65172 4.65683 4.65871 4.66533 4.71500 4.72607 4.75050 4.75530 4.77995 4.78372 4.79266 4.81319 4.84606 4.85287 4.86210 4.86425 4.87561 4.88372 4.89139 4.90381 4.90505 4.91909 4.92964 4.94394 4.96134 4.96531 5.03564 5.05515 5.06267 5.06564 5.06908 5.07229 5.09086 5.09872 5.15350 5.15674 5.16841 5.18415 5.18780 5.19708 5.19963 5.20536 5.21467 5.21564 5.22026 5.23714 5.24185 5.25109 5.26367 5.26684 5.27179 5.28065 5.28479 5.28802 5.29233 5.29412 5.30765 5.31441 5.32001 5.32194 5.32876 5.33718 5.34379 5.35806 5.36368 5.36729 5.37787 5.38362 5.39396 5.39770 5.40386 5.41486 5.41721 5.42353 5.43036 5.43274 5.43667 5.44146 5.44430 5.45119 5.45475 5.46201 5.46875 5.47670 5.48004 5.48609 5.49522 5.50167 5.51106 5.52609 5.52953 5.54071 5.54724 5.55966 5.56791 5.57755 5.58129 5.58412 5.58794 5.59070 5.59349 5.59376 5.59828 5.60012 5.60833 5.61397 5.61868 5.63495 5.63799 5.65087 5.65547 5.66406 5.67096 5.67886 5.70335 5.70849 5.72084 5.72607 5.73844 5.75106 5.75752 5.77466 5.78399 5.80302 5.80532 5.82558 5.84297 5.86179 5.87400 5.87575 5.90970 5.91743 5.93375 5.94711 5.95425 5.99299 6.00211 6.02908 6.93929 6.95245 6.96257 6.96427 6.97608 6.98764 6.99127 6.99694 6.99883 7.00852 7.01667 7.02165 7.02731 7.02846 7.03421 7.03782 7.04968 7.06185 7.07327 7.08434 7.08630 7.09866 7.11594 7.12979 7.14929 7.16133 7.16758 7.20303 14.36343 14.36662 14.37067 14.37480 14.37998 14.38208 14.38820 14.38943 14.39181 14.39826 14.39988 14.40144 14.40206 14.40814 14.41011 14.41304 14.41704 14.42517 14.42741 14.42793 14.43302 14.43863 14.44584 14.44846 14.45200 14.45559 14.46318 14.46700 14.47054 14.47634 14.48122 14.48366 14.48761 14.49310 14.49762 14.50491 14.52195 14.52532 14.52766 14.53268 14.56764 14.60270 14.66472 14.67101 14.67152 14.67659 14.67880 14.68016 14.68379 14.69358 14.69677 14.70888 14.71388 14.71678 14.71938 14.73139 15.05397 15.05634 15.06192 15.06454 15.06650 15.06928 15.08225 15.08448 15.08567 15.08763 15.08978 15.09142 15.09684 15.13184 50.01621 50.02172 50.02771 50.03849 50.04108 50.05031 50.05532 50.06623 50.07243 50.08286 50.09127 50.09947 50.11995 50.15935 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 -0.912163 0.297753 0.415625 -0.903552 0.477129 -0.825968 0.427154 0.428260 0.392274 -0.796354 0.491528 -0.901915 0.493136 -0.798922 0.503093 0.305409 -0.923008 0.481179 0.429211 -0.814462 0.396796 0.390591 -0.704811 0.321448 0.398044 -0.847329 0.426892 0.409419 -0.759163 0.316536 0.463630 -0.823887 0.510756 0.296420 -0.745301 0.447537 0.316731 -0.772732 0.349128 0.440054 0.405955 0.497877 -0.00000 1.4242 3.4636 -0.2388 3.7526 -96.8803 -92.2509 -91.5524 4.9229 4.4998 -5.2161 -3.3191 1.3103 2.0088 4.9229 4.4998 -5.2161 17.2011 57.1469 12.2963 87.6211 -20.1732 18.8256 -71.5638 31.6174 -24.0446 17.5809 -3342.5366 -1587.8105 -1171.6837 160.7215 -186.3261 -95.7413 -140.0402 205.5470 84.9789 -690.5632 -800.9234 -549.2784 -122.6169 2.5961 38.7749 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 05-Nov-2024 0 Single Point 14H2O CONF11 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7825639 RMSD=5.833e-09 Dipole=-1.3493275,-0.1409617,0.5823313 Quadrupole=3.661455,-4.4076192,0.7461642,-3.5162629,-0.7345276,-3.8292919 PG=C01 [X(H28O14)] 0 -1.8953983245 -0.6882082141 0.8134021337 0 1.9430140578 -2.8358485867 -3.1324867822 0 2.1454762792 1.3212108439 0.8097993861 0 -0.6949323266 1.4409858932 -0.4310122738 0 -1.1368052352 0.6727253388 0.0006622762 0 0.3049410838 0.0774723244 3.6674747022 0 0.3260811469 -0.7176790912 3.0951246424 0 -0.7236602257 2.163347164 0.2332823072 0 -0.5809264343 0.4602543335 3.5097510091 0 1.4457347068 -2.2297558864 -2.569321569 0 1.7928959764 -1.3267374278 -2.7698286122 0 2.0042298826 0.9295979336 -0.0761109848 0 1.0462056557 1.0801272318 -0.2435084571 0 0.2226815936 -2.0849158751 1.8998018428 0 0.9645345393 -2.0737313978 1.2418026578 0 0.140051897 -2.9961114814 2.2062423808 0 2.2225944947 -1.8161345487 0.113177898 0 2.1932677083 -0.8335027442 0.0554573013 0 1.9596215356 -2.1107830575 -0.7812008235 0 -0.6303775861 3.1968110882 1.7416273552 0 0.2608843442 2.9170558141 2.0297904246 0 -1.2348417146 2.5936850614 2.2170541035 0 -2.1882390034 1.1327000821 2.8457197496 0 -3.0107794966 1.1002419288 3.3488198463 0 -2.2816395805 0.4810770105 2.1174254365 0 -1.1832202296 -1.4997323215 -3.2699950912 0 -0.3069451319 -1.8717538182 -3.0423884504 0 -1.0295507497 -0.5331072792 -3.2814525596 0 1.8344519526 1.9986158448 2.490281205 0 2.4975143426 2.3477098137 3.0980011836 0 1.3628133444 1.2785480325 2.9779683823 0 -2.992888935 -2.0517710132 -1.2954283788 0 -2.3561251985 -1.8476031898 -2.0227450111 0 -3.8337504177 -1.6740551845 -1.5809655838 0 -0.487741188 1.2082876778 -3.1198168219 0 -0.6373476661 1.4220528652 -2.1700332264 0 -0.8409301688 1.9496504715 -3.6262352319 0 2.1848812219 0.392761352 -2.8939727709 0 2.3534361727 0.6360928087 -1.9667872367 0 -1.1843498833 -1.267967854 1.1626338692 0 1.290392887 0.7514566975 -3.0699034605 0 -2.3420423464 -1.1905038679 0.0935832828