Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 14H2OH3O CONF157 water EM64L-G16RevC.01 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 46 46 75 75 516 (5D, 7F) 6-311+G(d,p) 132 132 C1[X(H31O15)] C1[X(H31O15)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 239.99100000000004 1 1 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4028,-1.5882,2.5457;2.4557,4.2499,.0527;-4.4747,-3.2659,.9079;-4.6227,-.7963,-1.0428;-4.6123,-1.1691,-1.9301;1.9576,-.4841,1.7094;1.2572,-1.1753,1.7435;-3.8105,-.2482,-.9999;2.3887,-.5084,2.57;2.8232,3.5327,.5793;2.0468,3.0787,.9497;-3.7102,-2.7862,.5738;-4.0808,-2.0904,-.0164;.6633,1.8993,1.394;-.2302,1.7517,1.7458;-1.2022,-2.5182,-1.2908;1.6224,1.2463,-2.6167;1.5841,.2036,-2.5349;.8398,1.6473,-2.035;3.7439,1.8327,-1.2729;4.43,2.2841,-1.7762;3.4461,2.47,-.574;-.6726,-1.7887,-.951;-.4317,-2.0464,-.0313;2.4803,1.5208,-2.1491;-2.2123,.4995,-.7662;-2.2186,.7156,.1927;-1.6798,-.3224,-.83;-.0103,-2.3082,1.6202;.1902,-3.2229,1.8445;-.8582,-2.0874,2.0777;-.1563,2.2474,-1.2034;.2032,2.1766,-.2891;-.946,1.6602,-1.1808;3.6113,-.9843,-.453;3.8335,-.0774,-.7146;3.0686,-.8638,.3514;1.6363,-1.2383,-2.3083;2.3549,-1.275,-1.6317;.8119,-1.4837,-1.8321;-2.0554,1.0486,1.9363;-2.2081,.1351,2.2607;-2.7218,-1.9139,3.3935;-2.805,1.5634,2.2517;-2.9553,-2.0317,1.8476;1.1237,1.0375,1.4947; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6521568/Gau-2062922.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6521568/" chk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF157/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 14H2OH3O CONF157 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 1 2 3 4 4 4 6 6 6 6 7 8 10 10 11 12 12 14 14 14 16 17 17 17 18 19 20 20 20 23 23 23 24 26 26 26 27 29 29 32 32 35 35 35 38 38 41 41 31 42 43 45 10 12 5 8 13 7 9 37 46 29 26 11 22 14 13 45 15 33 46 23 18 19 25 38 32 21 22 25 24 28 40 29 27 28 34 41 30 31 33 34 36 37 39 39 40 42 44 1.6894 1.7575 0.9627 0.9946 0.9627 0.9624 0.9625 0.9808 1.7383 0.9847 0.9628 1.7951 1.7483 1.7044 1.7799 0.9727 1.6874 1.8714 0.9848 1.6618 0.9716 1.7667 0.9823 0.9634 1.0466 1.0544 1.0149 1.4605 1.4296 0.9632 0.9916 1.569 0.9851 1.783 1.753 1.7244 0.983 0.9814 1.7671 1.7826 0.9629 0.9885 0.985 0.9844 0.9697 0.9779 1.7471 0.9877 0.9831 0.9814 0.9625 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 31 31 31 42 42 43 5 5 8 7 7 7 9 9 37 2 2 11 3 3 13 11 11 11 15 15 33 18 18 19 21 21 22 16 16 16 24 24 28 8 8 8 27 27 28 7 7 7 24 24 30 19 19 33 36 36 37 18 18 39 27 27 42 1 1 1 1 1 1 4 4 4 6 6 6 6 6 6 10 10 10 12 12 12 14 14 14 14 14 14 17 17 17 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 32 32 32 35 35 35 38 38 38 41 41 41 42 43 45 43 45 45 8 13 13 9 37 46 37 46 46 11 22 22 13 45 45 15 33 46 33 46 46 19 25 25 22 25 25 24 28 40 28 40 40 27 28 34 28 34 34 24 30 31 30 31 31 33 34 34 37 39 39 39 40 40 42 44 44 98.2545 116.5465 100.467 120.7507 112.6412 106.4524 104.3425 104.6327 97.5863 105.6547 108.536 106.0203 113.1793 110.2055 112.7272 104.5591 103.6652 105.1281 105.1477 108.7242 108.0287 149.4919 82.3813 103.3445 97.4277 105.1093 110.9413 107.9781 105.3317 105.6799 106.3181 112.0225 106.2284 105.4006 109.6392 114.8395 106.8491 107.9241 111.6796 102.3958 97.2857 152.6949 104.532 95.113 98.3999 98.6328 117.3723 117.1288 114.718 101.5198 106.4356 104.8008 108.7803 103.2162 103.5206 97.9576 100.1575 99.7244 106.9548 105.6101 97.768 110.4365 105.5652 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 6 4 10 4 17 17 10 23 17 26 23 1 14 26 6 35 23 1 1 6 6 4 10 4 17 17 10 23 17 26 23 1 14 26 6 35 23 1 1 6 7 8 11 13 18 19 22 24 25 27 28 31 33 34 37 39 40 42 45 46 7 8 11 13 18 19 22 24 25 27 28 31 33 34 37 39 40 42 45 46 29 26 14 12 38 32 20 29 20 41 26 29 32 32 35 38 38 41 12 14 29 26 14 12 38 32 20 29 20 41 26 29 32 32 35 38 38 41 12 14 15 1 17 2 1 2 1 2 1 2 1 2 2 6 2 1 2 4 17 1 15 1 17 2 1 2 1 2 1 2 1 2 2 6 2 1 2 4 17 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 177.142 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 171.3607 168.7987 175.6883 179.2066 176.1521 177.0751 174.2503 172.8874 176.6354 180.7099 174.8136 187.7701 167.6372 174.2248 180.6079 175.6807 173.2176 174.2001 180.3398 173.6274 174.3846 173.5144 180.2667 186.4412 180.1535 176.9263 177.085 178.1893 184.9253 178.6066 191.1384 181.1787 185.631 184.566 168.2545 181.2455 187.9217 176.2507 178.7047 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 31 31 42 42 43 43 42 42 42 43 43 43 45 45 45 31 31 43 43 45 45 5 5 8 8 5 5 5 13 13 13 7 7 7 9 9 9 37 37 37 9 9 9 37 37 37 46 46 46 7 7 9 9 46 46 2 2 2 22 22 22 2 2 11 11 11 11 15 15 46 46 18 18 19 19 18 18 25 25 19 19 25 25 16 16 16 24 24 24 40 40 40 16 16 16 28 28 28 40 40 40 16 16 24 24 28 28 8 8 27 27 28 28 8 8 28 28 34 34 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 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 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 35 35 35 35 12 12 12 12 12 12 29 29 29 29 29 29 29 29 29 41 41 41 41 41 41 12 12 12 12 26 26 26 26 26 26 14 14 14 14 14 14 14 14 14 29 29 29 29 29 29 29 29 29 35 35 35 35 35 35 14 14 14 14 14 14 20 20 20 20 32 32 32 32 32 32 20 20 20 20 32 32 32 32 38 38 38 38 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 38 38 38 38 38 38 32 32 32 32 32 32 41 41 41 41 41 41 38 38 38 38 3 13 3 13 3 13 7 24 30 7 24 30 7 24 30 27 44 27 44 27 44 3 45 3 45 27 28 34 27 28 34 11 15 33 11 15 33 11 15 33 24 30 31 24 30 31 24 30 31 36 39 36 39 36 39 15 33 46 15 33 46 21 25 21 25 19 34 19 34 19 34 21 22 21 22 33 34 33 34 39 40 39 40 8 27 34 8 27 34 8 27 34 7 30 31 7 30 31 7 30 31 18 39 18 39 18 39 19 33 19 33 19 33 42 44 42 44 42 44 18 40 18 40 133.2165 -111.9013 -125.1559 -10.2737 12.0009 126.8831 28.684 -73.2969 168.1451 -102.9448 155.0743 36.5163 142.6211 40.6401 -77.9178 75.7149 -171.8458 -156.0205 -43.5812 -27.8369 84.6024 -93.5094 150.2454 159.8402 43.5951 -170.5161 -64.7623 57.1435 -65.0258 40.7279 162.6338 -167.5264 24.0172 -80.5953 78.7046 -89.7519 165.6356 -48.627 142.9165 38.304 -176.1143 -53.3515 77.453 -53.1294 69.6334 -159.5621 66.0541 -171.1831 -40.3786 145.9398 46.4318 -95.5462 164.9458 29.9638 -69.5442 -44.4264 43.051 152.7942 -150.9844 -63.507 46.2362 62.1447 -56.8262 171.0284 52.0575 67.5432 -179.9308 -143.0792 -30.5532 -34.9211 77.6049 120.0064 -123.301 -127.7106 -11.018 76.7776 -33.2062 -35.1071 -145.0909 -98.3557 10.59 12.7934 121.7391 12.3959 117.5645 -145.1678 -101.6078 3.5609 100.8286 140.8473 -113.9841 -16.7164 162.9934 37.2937 -77.5765 -80.4632 153.8371 38.9669 37.8645 -87.8353 157.2945 130.4936 -124.9712 -111.3675 -6.8323 5.0294 109.5646 -98.147 154.1961 134.5243 26.8673 29.7446 -77.9123 56.9674 -53.3385 -43.9587 -154.2646 -143.2348 106.4594 -15.6618 -124.2418 88.8056 -19.7743 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 531 A 516 A 788 531 1464.4857824205 46 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= 516 RedAO= T EigKep= 1.13D-04 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Berny optimization. local minimum Step number 48 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00113 0.00182 0.00249 0.00273 0.00302 0.00361 0.00373 0.00408 0.00421 0.00463 0.00477 0.00534 0.00553 0.00627 0.00769 0.00864 0.01100 0.01122 0.01175 0.01228 0.01370 0.01632 0.01714 0.01758 0.01997 0.02235 0.02338 0.02467 0.02711 0.02840 0.03035 0.03141 0.03242 0.03363 0.03540 0.03604 0.03663 0.03740 0.03825 0.03868 0.03952 0.04040 0.04183 0.04276 0.04392 0.04442 0.04554 0.04646 0.04700 0.04802 0.04889 0.04967 0.04997 0.05197 0.05262 0.05279 0.05356 0.05437 0.05568 0.05593 0.05726 0.05799 0.06016 0.06177 0.06258 0.06390 0.06457 0.06612 0.06623 0.06668 0.06802 0.06989 0.07051 0.07090 0.07218 0.07274 0.07367 0.07549 0.07610 0.07801 0.07866 0.08045 0.08242 0.08407 0.08480 0.08673 0.08711 0.09201 0.09258 0.09500 0.09905 0.10219 0.10508 0.10554 0.11421 0.12071 0.12365 0.13004 0.14329 0.21545 0.34927 0.38946 0.41112 0.43070 0.45114 0.46112 0.46515 0.47418 0.47563 0.47774 0.48417 0.49137 0.49213 0.49514 0.49700 0.50288 0.50402 0.50955 0.51382 0.52666 0.53039 0.54268 0.54798 0.54842 0.54863 0.54913 0.54930 0.54968 0.55054 0.55096 0.59023 -1.51567065e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 3.26886 3.31597 1.82449 1.87319 1.82449 1.82419 1.82391 1.86103 3.32175 1.86317 1.82459 3.39691 3.36908 3.29585 3.36523 1.85119 3.26435 3.41496 1.86436 3.24190 1.85215 3.38050 1.85708 1.82513 1.95868 1.96566 1.91166 2.85169 2.81090 1.82478 1.87271 3.02717 1.86432 3.38543 3.35856 3.29380 1.85670 1.85812 3.45718 3.41550 1.82446 1.86669 1.86247 1.85716 1.84421 1.85297 3.36634 1.86515 1.85968 1.86161 1.82387 1.74442 2.01573 1.93736 2.04629 1.85763 1.85709 1.83726 1.93052 1.85257 1.84884 1.98785 1.83728 2.01261 1.95374 1.81799 1.83444 1.89445 1.83084 1.83684 1.92638 1.90261 2.53069 1.40831 1.88249 1.66400 1.83900 2.00053 1.86611 1.84629 1.84345 1.86267 2.01994 1.87540 1.84312 1.93451 1.97246 1.80232 1.90052 1.99605 1.72827 1.74916 2.73520 1.83616 1.61356 1.67851 1.73151 2.01312 1.96144 2.01067 1.89002 1.85584 1.82049 1.93185 1.80092 1.82516 1.72881 1.74791 1.71155 1.87172 1.84545 1.77580 2.03665 1.85492 3.05257 3.02700 3.00238 3.10225 3.11254 3.07418 3.02637 3.02662 2.99093 3.10157 3.16639 3.02456 3.27095 2.90113 3.09432 3.16526 3.08414 3.02736 3.04855 3.12530 3.04810 3.16550 2.98577 3.15830 3.25305 3.19122 3.11354 3.10403 3.12212 3.17684 3.11405 3.21614 3.19457 3.27756 3.23304 2.91129 3.18204 3.29941 3.14022 3.15049 2.88280 -1.39370 -1.54869 0.45800 0.65977 2.66646 0.75719 -1.08906 3.01278 -1.44403 2.99291 0.81156 2.69048 0.84423 -1.33712 1.09569 -3.06655 -2.99779 -0.87684 -0.89492 1.22603 -1.95035 2.26780 2.35457 0.28954 -2.83424 -0.97012 1.43972 -0.79513 1.06899 -2.80436 -2.89188 0.44145 -1.35674 1.39270 -1.55716 2.92784 -0.79703 2.53630 0.73811 -3.06316 -0.91320 1.24790 -0.78907 1.36088 -2.76121 1.14585 -2.98738 -0.82628 2.40539 0.64196 -1.71562 2.80414 0.43410 -1.32933 -0.60119 0.86342 2.83726 -2.57490 -1.11029 0.86355 1.13996 -1.04793 3.07839 0.89050 1.21173 -3.07024 -2.53931 -0.53810 -0.65007 1.35114 2.04959 -2.13568 -2.29793 -0.20002 1.30647 -0.61180 -0.63577 -2.55405 -1.70044 0.19310 0.23305 2.12658 0.40226 2.19730 -2.44704 -1.57087 0.22417 1.86301 2.65292 -1.83522 -0.19638 2.75349 0.59373 -1.49900 -1.49584 2.62759 0.53487 0.59605 -1.56370 2.62676 2.23779 -2.24475 -1.98681 -0.18617 0.01073 1.81137 -1.99536 2.41987 2.34396 0.47601 0.51027 -1.35768 0.98602 -1.03283 -0.82052 -2.83938 -2.50709 1.75724 -0.18250 -2.06810 1.66282 -0.22277 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00000 -0.00000 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0.00018 0.00009 0.00001 0.00003 0.00050 0.00052 0.00026 0.00028 -0.00149 -0.00124 -0.00037 -0.00012 -0.00039 -0.00014 0.00043 0.00051 -0.00007 0.00002 -0.00035 -0.00027 -0.00021 -0.00014 -0.00025 -0.00018 3.26863 3.31599 1.82449 1.87321 1.82449 1.82419 1.82391 1.86103 3.32136 1.86318 1.82460 3.39708 3.36898 3.29573 3.36515 1.85119 3.26474 3.41489 1.86440 3.24174 1.85214 3.38081 1.85710 1.82513 1.95862 1.96574 1.91163 2.85184 2.81066 1.82478 1.87266 3.02726 1.86429 3.38544 3.35869 3.29407 1.85668 1.85813 3.45694 3.41547 1.82445 1.86670 1.86246 1.85717 1.84419 1.85296 3.36673 1.86512 1.85966 1.86160 1.82387 1.74430 2.01558 1.93782 2.04633 1.85739 1.85713 1.83726 1.93088 1.85253 1.84876 1.98803 1.83737 2.01250 1.95336 1.81830 1.83446 1.89458 1.83095 1.83685 1.92650 1.90238 2.53107 1.40844 1.88228 1.66392 1.83890 2.00026 1.86624 1.84628 1.84362 1.86264 2.01972 1.87539 1.84313 1.93437 1.97263 1.80199 1.90108 1.99578 1.72800 1.74966 2.73461 1.83618 1.61373 1.67874 1.73099 2.01305 1.96196 2.01066 1.89007 1.85589 1.82027 1.93177 1.80091 1.82515 1.72873 1.74783 1.71163 1.87165 1.84540 1.77584 2.03640 1.85493 3.05266 3.02698 3.00238 3.10251 3.11264 3.07433 3.02629 3.02672 2.99093 3.10155 3.16623 3.02441 3.27124 2.90123 3.09415 3.16508 3.08411 3.02715 3.04857 3.12531 3.04833 3.16555 2.98581 3.15820 3.25320 3.19111 3.11360 3.10415 3.12219 3.17650 3.11402 3.21598 3.19463 3.27757 3.23307 2.91124 3.18190 3.29948 3.13999 3.15037 2.88307 -1.39345 -1.54849 0.45818 0.65995 2.66662 0.75654 -1.08931 3.01239 -1.44450 2.99284 0.81136 2.68962 0.84378 -1.33771 1.09557 -3.06702 -2.99815 -0.87755 -0.89541 1.22519 -1.94983 2.26828 2.35491 0.28984 -2.83476 -0.97059 1.44037 -0.79523 1.06894 -2.80329 -2.89216 0.44093 -1.35704 1.39266 -1.55744 2.92779 -0.79691 2.53618 0.73822 -3.06318 -0.91360 1.24789 -0.78919 1.36039 -2.76131 1.14630 -2.98731 -0.82582 2.40553 0.64222 -1.71546 2.80442 0.43391 -1.32940 -0.60066 0.86384 2.83744 -2.57457 -1.11007 0.86353 1.13929 -1.04833 3.07784 0.89022 1.21148 -3.07071 -2.53918 -0.53818 -0.65019 1.35080 2.04967 -2.13581 -2.29765 -0.19995 1.30690 -0.61123 -0.63549 -2.55362 -1.70052 0.19296 0.23318 2.12666 0.40213 2.19701 -2.44709 -1.57076 0.22413 1.86322 2.65272 -1.83558 -0.19650 2.75370 0.59442 -1.49840 -1.49593 2.62798 0.53516 0.59575 -1.56352 2.62685 2.23780 -2.24472 -1.98632 -0.18565 0.01098 1.81165 -1.99685 2.41863 2.34359 0.47589 0.50988 -1.35782 0.98645 -1.03232 -0.82059 -2.83936 -2.50744 1.75697 -0.18271 -2.06824 1.66257 -0.22296 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000006 0.001759 0.000409 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.977803e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 1 2 3 4 4 4 6 6 6 6 7 8 10 10 11 12 12 14 14 14 16 17 17 17 18 19 20 20 20 23 23 23 24 26 26 26 27 29 29 32 32 35 35 35 38 38 41 41 31 42 43 45 10 12 5 8 13 7 9 37 46 29 26 11 22 14 13 45 15 33 46 23 18 19 25 38 32 21 22 25 24 28 40 29 27 28 34 41 30 31 33 34 36 37 39 39 40 42 44 1.7298 1.7547 0.9655 0.9913 0.9655 0.9653 0.9652 0.9848 1.7578 0.9859 0.9655 1.7976 1.7828 1.7441 1.7808 0.9796 1.7274 1.8071 0.9866 1.7155 0.9801 1.7889 0.9827 0.9658 1.0365 1.0402 1.0116 1.509 1.4875 0.9656 0.991 1.6019 0.9866 1.7915 1.7773 1.743 0.9825 0.9833 1.8295 1.8074 0.9655 0.9878 0.9856 0.9828 0.9759 0.9805 1.7814 0.987 0.9841 0.9851 0.9652 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 31 31 31 42 42 43 5 5 8 7 7 7 9 9 37 2 2 11 3 3 13 11 11 11 15 15 33 18 18 19 21 21 22 16 16 16 24 24 28 8 8 8 27 27 28 7 7 7 24 24 30 19 19 33 36 36 37 18 18 39 27 27 42 1 1 1 1 1 1 4 4 4 6 6 6 6 6 6 10 10 10 12 12 12 14 14 14 14 14 14 17 17 17 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 32 32 32 35 35 35 38 38 38 41 41 41 42 43 45 43 45 45 8 13 13 9 37 46 37 46 46 11 22 22 13 45 45 15 33 46 33 46 46 19 25 25 22 25 25 24 28 40 28 40 40 27 28 34 28 34 34 24 30 31 30 31 31 33 34 34 37 39 39 39 40 40 42 44 44 99.9479 115.4926 111.0027 117.2439 106.4345 106.4035 105.2673 110.6105 106.1445 105.9309 113.8952 105.2686 115.3139 111.9413 104.1631 105.1058 108.5442 104.8996 105.2431 110.3733 109.0114 144.9977 80.6904 107.8589 95.3404 105.367 114.6218 106.9204 105.7848 105.6222 106.7232 115.7343 107.4523 105.6028 110.8395 113.0136 103.2656 108.8916 114.3651 99.0229 100.2196 156.7156 105.2045 92.4499 96.1714 99.2083 115.343 112.3821 115.2028 108.2903 106.3321 104.3066 110.687 103.1849 104.5741 99.0533 100.1476 98.0648 107.2417 105.7365 101.7461 116.6917 106.279 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 4 10 4 17 17 10 23 17 26 23 1 14 26 6 35 23 1 1 6 6 4 10 4 17 17 10 23 17 26 23 1 14 26 6 35 23 1 1 7 8 11 13 18 19 22 24 25 27 28 31 33 34 37 39 40 42 45 46 7 8 11 13 18 19 22 24 25 27 28 31 33 34 37 39 40 42 45 29 26 14 12 38 32 20 29 20 41 26 29 32 32 35 38 38 41 12 14 29 26 14 12 38 32 20 29 20 41 26 29 32 32 35 38 38 41 12 15 1 17 2 1 2 1 2 1 2 1 2 2 6 2 1 2 4 17 1 15 1 17 2 1 2 1 2 1 2 1 2 2 6 2 1 2 4 17 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 174.8995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.4346 172.0236 177.7461 178.3352 176.1378 173.3983 173.4127 171.3675 177.7068 181.4208 173.2946 187.4114 166.2228 177.2914 181.3559 176.7083 173.4547 174.6692 179.0667 174.643 181.3695 171.0723 180.9573 186.3861 182.8433 178.3929 177.8476 178.884 182.0194 178.422 184.2715 183.0353 187.7902 185.2394 166.8045 182.3177 189.0424 179.9213 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 31 31 42 42 43 43 42 42 42 43 43 43 45 45 45 31 31 43 43 45 45 5 5 8 8 5 5 5 13 13 13 7 7 7 9 9 9 37 37 37 9 9 9 37 37 37 46 46 46 7 7 9 9 46 46 2 2 2 22 22 22 2 2 11 11 11 11 15 15 46 46 18 18 19 19 18 18 25 25 19 19 25 25 16 16 16 24 24 24 40 40 40 16 16 16 28 28 28 40 40 40 16 16 24 24 28 28 8 8 27 27 28 28 8 8 28 28 34 34 36 36 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 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 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 35 35 35 12 12 12 12 12 12 29 29 29 29 29 29 29 29 29 41 41 41 41 41 41 12 12 12 12 26 26 26 26 26 26 14 14 14 14 14 14 14 14 14 29 29 29 29 29 29 29 29 29 35 35 35 35 35 35 14 14 14 14 14 14 20 20 20 20 32 32 32 32 32 32 20 20 20 20 32 32 32 32 38 38 38 38 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 38 38 38 38 38 38 32 32 32 32 32 32 41 41 41 41 41 41 38 38 38 3 13 3 13 3 13 7 24 30 7 24 30 7 24 30 27 44 27 44 27 44 3 45 3 45 27 28 34 27 28 34 11 15 33 11 15 33 11 15 33 24 30 31 24 30 31 24 30 31 36 39 36 39 36 39 15 33 46 15 33 46 21 25 21 25 19 34 19 34 19 34 21 22 21 22 33 34 33 34 39 40 39 40 8 27 34 8 27 34 8 27 34 7 30 31 7 30 31 7 30 31 18 39 18 39 18 39 19 33 19 33 19 33 42 44 42 44 42 44 18 40 18 165.1723 -79.853 -88.7334 26.2413 37.802 152.7767 43.3838 -62.3984 172.6194 -82.7366 171.4812 46.499 154.1529 48.3707 -76.6115 62.7784 -175.7002 -171.7607 -50.2394 -51.2752 70.2462 -111.7471 129.9352 134.9071 16.5894 -162.3902 -55.584 82.4897 -45.5578 61.2485 -160.6778 -165.6925 25.2931 -77.7356 79.796 -89.2184 167.7529 -45.6665 145.3191 42.2904 -175.5059 -52.3224 71.4992 -45.2106 77.973 -158.2055 65.6525 -171.164 -47.3424 137.8188 36.7815 -98.2976 160.6651 24.8723 -76.165 -34.4457 49.4705 162.5633 -147.531 -63.6148 49.4779 65.3152 -60.0419 176.379 51.0219 69.4272 -175.912 -145.4916 -30.8308 -37.2461 77.4147 117.4329 -122.3655 -131.6616 -11.4601 74.8554 -35.0536 -36.4271 -146.336 -97.4279 11.0636 13.3528 121.8442 23.0477 125.8962 -140.2052 -90.0043 12.8442 106.7427 152.0011 -105.1504 -11.2519 157.7631 34.0181 -85.8862 -85.7052 150.5498 30.6455 34.1514 -89.5936 150.5021 128.2161 -128.6146 -113.836 -10.6667 0.6145 103.7838 -114.3259 138.6483 134.2992 27.2734 29.2364 -77.7894 56.4949 -59.177 -47.0126 -162.6845 -143.6455 100.6826 -10.4566 -118.4932 95.2727 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0496370212 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 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3.605514 5.579668 8.062444 7.098144 1.715538 2.240332 5.292289 4.502568 4.471067 7.679769 7.251480 6.995131 8.647814 9.613153 8.408888 4.307475 3.731725 8.054938 3.987248 3.453348 3.863480 3.204261 3.600139 2.281209 6.178652 5.808608 5.457153 7.433091 7.824848 6.640900 6.842915 6.914227 5.920786 3.138544 2.246305 1.566927 3.517224 0.000000 4.361662 3.821610 7.155247 6.482298 7.042739 1.782838 2.253087 5.631302 2.323184 3.161527 2.306656 6.498610 6.383885 0.982725 1.561044 5.103168 4.250483 4.194586 3.721398 3.938440 4.859908 3.498015 4.159511 3.794246 4.021947 4.105905 3.581434 3.915832 3.544359 4.382823 3.698190 3.298425 2.372907 3.513595 3.611957 3.522587 2.824546 4.445931 4.014594 4.161888 3.137971 3.425365 4.880726 3.918661 5.118097 0.000000 H31O15(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.2837,1.324,1.4629;-3.692,-2.0581,2.4539;6.0224,.0816,.3905;4.2354,-1.9785,-1.198;4.3415,-1.9845,-2.1573;-1.0559,2.2221,1.0797;-.1693,2.3852,.6805;3.2636,-1.935,-1.0449;-1.1421,2.8568,1.8022;-3.6045,-1.0979,2.4035;-2.6403,-.9316,2.3554;5.2417,.3343,-.1178;4.9049,-.5057,-.5107;-.9563,-.3871,1.9907;-.0045,-.5613,2.1472;1.5159,.7226,-2.7627;-2.7902,-1.387,-1.6669;-2.3452,-.5793,-2.1401;-2.0801,-1.7887,-1.0216;-4.4661,-.2498,-.0264;-5.4118,-.4126,-.1339;-4.223,-.5692,.8797;.9148,.5875,-2.0189;1.1174,1.3108,-1.3794;-3.5087,-.9957,-1.0718;1.5485,-1.7206,-.616;1.6576,-1.4388,.319;1.3465,-.8959,-1.1119;1.387,2.4663,-.1025;1.6574,3.3459,-.3945;2.1155,2.1284,.4726;-1.1121,-2.2929,-.011;-1.1439,-1.6237,.7118;-.1909,-2.2184,-.3452;-3.1002,2.1408,-.7947;-3.645,1.3876,-.4974;-2.4025,2.2257,-.1111;-1.756,.6891,-2.7068;-2.1786,1.3282,-2.0846;-.7979,.6915,-2.4819;1.7744,-.8757,2.0324;2.3546,-.0845,1.9444;3.6712,1.8596,2.1666;2.2161,-1.4673,2.654;4.0404,.988,.9179;-1.0021,.5415,1.6723; 0.4054182 0.1791582 0.1783636 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 523 522 523 523 523 MxSgAt= 46 MxSgA2= 46. 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= 516 RedAO= T EigKep= 1.32D-04 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 522 517 521 521 522 MxSgAt= 46 MxSgA2= 46. 1 3.07251727e+00 7.25848994e-01 2.44104032e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 1 1 1 0.000477058 0.001243723 -0.000143247 -0.001117714 0.003056744 -0.001314117 -0.002252283 -0.001902395 0.000913538 -0.002388637 -0.000302333 0.001359286 -0.001130365 -0.001135537 -0.003071818 0.001199413 0.001061972 -0.002086189 -0.001548878 -0.001536752 0.000003158 0.003236285 0.002016395 0.000530264 0.001518346 0.000163496 0.002454066 0.002610526 0.000003821 0.001254572 -0.003550277 -0.002142857 0.001408493 0.001931056 -0.001128297 -0.000100949 -0.000916475 0.001334957 -0.001338647 0.001267876 0.002848526 -0.000871810 -0.003376210 -0.000980910 0.000587257 -0.001572243 -0.001793265 -0.001079737 0.000582584 -0.000442643 -0.000710395 -0.000382456 0.003106204 -0.000030070 0.001964541 -0.000588515 -0.002320862 0.000581588 -0.003164181 0.000738187 0.002216972 0.001069783 -0.001104760 0.000552619 0.000425001 0.000204799 0.000435116 0.001777130 -0.001426157 0.000453291 -0.000344512 0.001687166 -0.001200358 -0.000571181 -0.000807280 -0.001739356 0.001360158 -0.001053148 0.000455433 0.000366610 0.000886009 0.001113475 -0.001780495 -0.000243195 0.000766240 0.000925871 -0.000629769 0.000886084 -0.002419213 0.000471026 -0.000654890 0.000120305 0.000515504 -0.001164594 0.002336256 0.000009497 0.000397942 0.000138767 0.001752249 -0.001387709 -0.000827511 0.000170952 0.001708380 -0.002648573 -0.001180605 0.000876936 0.004343195 -0.001724193 -0.001724214 0.000355495 0.003032569 0.000689161 -0.002618775 -0.001462936 0.000488876 -0.000285176 0.000448883 -0.001571588 -0.000630220 0.000461401 0.003262657 0.001513676 -0.001230064 -0.000643637 -0.002161669 0.000829766 -0.000803314 -0.000566063 0.002466122 -0.001787700 0.001975233 0.001144745 0.000153233 0.000142103 0.000034736 0.001087208 -0.001714347 0.000565702 0.004343195 0.001542732 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1147.67251994979 -1147.67253118377 -0.000011233977 -1147.67253126222 -0.000000078454 -1147.67253128721 -0.000000024991 -1147.67253129351 -0.000000006296 -1147.67253129364 -0.000000000127 -1147.67253129 6 1.143717116172e+03 -5.583139180775e+03 1.846729173407e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324046064 LenY= 11323763572 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) PT62554.700S Tue Nov 5 16:31:12 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H -0.763635 0.300708 0.339032 -0.732881 0.312428 -0.773906 0.445474 0.422708 0.343821 -0.667074 0.380692 -0.766637 0.437478 -0.780603 0.399114 0.325595 -0.708167 0.487360 0.530808 -0.796752 0.347382 0.459819 -0.732150 0.437320 0.473305 -0.838472 0.432636 0.421268 -0.772421 0.346291 0.434932 -0.776105 0.389141 0.406486 -0.715269 0.356862 0.378894 -0.779325 0.393862 0.416736 -0.766467 0.419382 0.348988 0.340585 0.435750 0.405006 1.00000 -19.17029 -19.13904 -19.13683 -19.13534 -19.13450 -19.13332 -19.13286 -19.12998 -19.12808 -19.12612 -19.12516 -19.12428 -19.12181 -19.12061 -19.11533 -1.07610 -1.03741 -1.02991 -1.02886 -1.02641 -1.02497 -1.01956 -1.01887 -1.01518 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0.30888 0.31433 0.31927 0.32212 0.32913 0.33349 0.35536 0.36193 0.37118 0.37995 0.39140 0.39885 0.41356 0.42448 0.44119 0.45123 0.45608 0.45834 0.46670 0.47062 0.48491 0.49256 0.50107 0.50706 0.51347 0.51923 0.52695 0.52860 0.53629 0.54701 0.55347 0.55723 0.57098 0.57306 0.58269 0.59005 0.59122 0.60165 0.60362 0.61133 0.61690 0.62444 0.63367 0.63483 0.64008 0.65069 0.65803 0.66257 0.67117 0.67850 0.68275 0.69189 0.70314 0.71395 0.73619 0.92787 0.94013 0.95777 0.96515 0.96722 0.97205 0.97920 0.98899 0.99145 0.99599 0.99737 1.00769 1.01121 1.02190 1.02656 1.03561 1.04310 1.04848 1.05181 1.05843 1.05983 1.06431 1.06641 1.07507 1.07661 1.08232 1.09259 1.09347 1.09964 1.10481 1.10896 1.11610 1.11865 1.12449 1.12946 1.13402 1.13826 1.14579 1.14963 1.16422 1.16980 1.17540 1.18948 1.19521 1.20776 1.22001 1.23021 1.23228 1.24967 1.25664 1.27036 1.27266 1.28788 1.29343 1.30417 1.30795 1.31297 1.31608 1.32011 1.32529 1.33239 1.34076 1.36085 1.36377 1.36769 1.37360 1.37620 1.38123 1.38896 1.39344 1.40215 1.40523 1.41806 1.42918 1.43740 1.44149 1.45742 1.47077 1.47982 1.48823 1.49656 1.50220 1.52516 1.52799 1.55060 1.55749 1.56780 1.58108 1.58320 1.58882 1.59241 1.60184 1.61403 1.62240 1.62720 1.63182 1.63629 1.64999 1.65316 1.65795 1.66899 1.67231 1.68047 1.68691 1.70115 1.70922 1.72171 1.73602 1.73900 1.74555 1.75528 1.75751 1.77248 1.78340 1.81078 1.82049 1.82546 1.84041 1.85147 1.86914 1.89959 2.01887 2.02027 2.02292 2.03025 2.04087 2.04374 2.04775 2.05061 2.06002 2.18150 2.23130 2.24869 2.26199 2.27166 2.28178 2.29480 2.30345 2.31178 2.31806 2.32608 2.33684 2.34719 2.35595 2.37283 2.39300 2.40313 2.43230 2.43642 2.44507 2.49289 2.51614 2.56174 2.56650 2.58272 2.59534 2.59964 2.60377 2.61058 2.61937 2.63244 2.63653 2.69515 2.69672 2.70729 2.72028 2.72790 2.73155 2.73673 2.74432 2.75181 2.76261 2.78098 2.78354 2.78899 2.79792 2.81986 2.82455 2.86366 2.87635 2.88566 2.89623 2.91811 2.92854 3.07088 3.07713 3.07824 3.08244 3.08630 3.09365 3.09714 3.10294 3.10679 3.11588 3.12266 3.12541 3.12696 3.13257 3.13844 3.14179 3.14599 3.15041 3.15513 3.16067 3.16496 3.16512 3.16987 3.17618 3.18233 3.18532 3.19015 3.19926 3.27811 3.28479 3.29326 3.29905 3.30701 3.31217 3.31347 3.31928 3.31980 3.32590 3.32938 3.33606 3.33907 3.34389 3.35504 3.38877 3.49611 3.66947 3.67935 3.69258 3.70608 3.71390 3.71631 3.72043 3.72790 3.73515 3.74865 3.75162 3.75914 3.77564 3.80611 3.87480 3.89710 3.90663 3.90750 3.91178 3.91626 3.92340 3.92487 3.92702 3.93540 3.94247 3.94842 3.95733 3.96477 3.97988 3.99118 4.97394 4.98946 5.00092 5.00452 5.00782 5.01068 5.04325 5.04881 5.05738 5.06593 5.07585 5.09173 5.11717 5.20063 5.25319 5.37043 5.38427 5.39721 5.40653 5.40939 5.41532 5.44135 5.46654 5.47178 5.47886 5.49246 5.49720 5.52713 5.54124 5.63753 5.65511 5.65723 5.65995 5.66258 5.67146 5.67944 5.68487 5.69546 5.71212 5.72028 5.73955 5.75414 5.75865 5.77629 5.78436 49.87487 49.87789 49.88233 49.88671 49.90510 49.91671 49.92114 49.92680 49.93063 49.93328 49.94089 49.95167 49.95896 49.97108 49.98143 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H -0.758646 0.303405 0.320479 -0.748876 0.317245 -0.770755 0.433271 0.433759 0.343253 -0.687590 0.390171 -0.746838 0.429822 -0.803880 0.423344 0.336510 -0.656705 0.484379 0.512865 -0.786283 0.353461 0.448098 -0.749074 0.434831 0.466846 -0.846440 0.423238 0.428719 -0.762126 0.345681 0.432352 -0.762822 0.373068 0.406338 -0.758428 0.381272 0.396611 -0.769939 0.384874 0.411045 -0.750886 0.408265 0.342247 0.344698 0.443391 0.405747 1.00000 2.73902552e+00 1.54038192e+00 1.95591251e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.9619 3.9153 4.9714 9.4081 -44.0884 -88.5291 -87.1062 26.1920 4.1395 5.3615 29.1528 -15.2879 -13.8650 26.1920 4.1395 5.3615 17.7986 87.1205 22.8800 33.8379 -43.9216 62.6845 118.9109 -6.9457 54.3126 10.0924 -3215.0581 -1382.6389 -1473.0415 383.1296 336.8529 260.0091 27.6813 -36.6962 45.4864 -1116.0019 -935.2018 -371.4504 83.7726 -78.1502 13.3942 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1147.6725313 9.003E-9 1.29E-5 -2.0016065,2.3553575,-0.3537509,20.7386651,-13.2523781,-12.1086821 C01 [X(H31O15)] -1.7204953 -1.2830392 3.0156819 -0.000014106 -0.000009955 -0.000001179 0.000006259 -0.000005201 -0.000003401 -0.000001470 -0.000005964 -0.000014746 0.000015209 -0.000001226 -0.000009487 0.000002069 0.000006096 -0.000004403 -0.000013251 -0.000001614 -0.000000295 0.000003183 -0.000002238 0.000001107 -0.000022744 -0.000000105 -0.000008859 -0.000007447 0.000008047 0.000002297 -0.000005070 0.000009183 0.000008910 -0.000002285 -0.000011905 -0.000007948 -0.000030390 0.000019208 0.000007767 0.000019212 -0.000001297 0.000012181 0.000012988 0.000024264 0.000006537 -0.000005362 -0.000010544 -0.000009388 0.000005647 -0.000001480 0.000008687 0.000017240 -0.000008671 0.000006427 -0.000002921 -0.000012651 -0.000004568 -0.000004205 0.000003382 0.000015273 -0.000002051 0.000002220 0.000036887 -0.000004259 -0.000008422 -0.000006833 0.000012203 -0.000019297 -0.000020262 0.000027049 -0.000024927 -0.000002788 -0.000019876 0.000016063 0.000001885 0.000010076 -0.000018519 -0.000019903 0.000035670 0.000013363 0.000017980 -0.000008987 -0.000019316 -0.000020040 0.000005167 -0.000002027 0.000006559 -0.000034528 0.000008130 0.000013564 -0.000000042 0.000008060 0.000004489 0.000023775 -0.000006199 0.000008526 -0.000023872 0.000001706 -0.000021630 0.000023296 -0.000008265 0.000004673 0.000001358 0.000001482 -0.000014312 -0.000005332 0.000017400 0.000004829 0.000004193 -0.000014470 0.000014473 0.000016462 -0.000010714 -0.000003158 0.000004272 0.000015901 0.000019650 0.000001440 -0.000019857 0.000005896 0.000002840 0.000002332 -0.000008826 -0.000012870 0.000010197 -0.000000083 -0.000004634 0.000000776 -0.000009157 -0.000001183 0.000007091 -0.000006958 0.000003493 0.000003577 -0.000004779 -0.000007837 0.000033250 -0.000009729 -0.000018379 0.000013135 0.000004134 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.301,-1.6023,2.6272;2.2129,4.3427,.3112;-5.2783,-2.3643,1.7617;-4.6498,-.8984,-.9617;-4.726,-1.4331,-1.7616;1.9522,-.6678,1.72;1.2576,-1.3647,1.6569;-3.7771,-.4477,-1.0332;2.3141,-.7344,2.6127;2.5925,3.5613,.7325;1.8239,3.011,.9894;-4.4607,-2.4912,1.2644;-4.5546,-1.925,.462;.6077,1.7147,1.3152;-.3158,1.5301,1.5867;-.9425,-2.5976,-1.6747;1.8235,1.3384,-2.6999;1.8249,.3043,-2.6293;.9946,1.6769,-2.1705;3.8038,2.0304,-1.153;4.561,2.4902,-1.5373;3.4193,2.6361,-.4693;-.4931,-1.8626,-1.2381;-.3415,-2.1584,-.3092;2.629,1.6512,-2.174;-2.175,.3262,-.9598;-2.1567,.5524,-.0039;-1.5956,-.4632,-1.0492;-.0573,-2.4768,1.3807;.1282,-3.3985,1.5999;-.8707,-2.2298,1.8838;-.1176,2.1735,-1.3167;.2128,2.0586,-.3953;-.886,1.5621,-1.3572;3.7518,-.7242,-.3914;3.8677,.2198,-.6102;3.1638,-.7251,.3933;1.9199,-1.183,-2.3923;2.5821,-1.1646,-1.6606;1.0732,-1.4672,-1.979;-2.0281,.9665,1.7507;-2.1615,.0873,2.1746;-2.4026,-1.8013,3.5665;-2.7105,1.5466,2.1104;-3.115,-1.9466,2.1785;1.0952,.874,1.4618; Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 14H2OH3O CONF157 water EM64L-G16RevC.01 132 C1[X(H31O15)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.301,-1.6023,2.6272;2.2129,4.3427,.3112;-5.2783,-2.3643,1.7617;-4.6498,-.8984,-.9617;-4.726,-1.4331,-1.7616;1.9522,-.6678,1.72;1.2576,-1.3647,1.6569;-3.7771,-.4477,-1.0332;2.3141,-.7344,2.6127;2.5925,3.5613,.7325;1.8239,3.011,.9894;-4.4607,-2.4912,1.2644;-4.5546,-1.925,.462;.6077,1.7147,1.3152;-.3158,1.5301,1.5867;-.9425,-2.5976,-1.6747;1.8235,1.3384,-2.6999;1.8249,.3043,-2.6293;.9946,1.6769,-2.1705;3.8038,2.0304,-1.153;4.561,2.4902,-1.5373;3.4193,2.6361,-.4693;-.4931,-1.8626,-1.2381;-.3415,-2.1584,-.3092;2.629,1.6512,-2.174;-2.175,.3262,-.9598;-2.1567,.5524,-.0039;-1.5956,-.4632,-1.0492;-.0573,-2.4768,1.3807;.1282,-3.3985,1.5999;-.8707,-2.2298,1.8838;-.1176,2.1735,-1.3167;.2128,2.0586,-.3953;-.886,1.5621,-1.3572;3.7518,-.7242,-.3914;3.8677,.2198,-.6102;3.1638,-.7251,.3933;1.9199,-1.183,-2.3923;2.5821,-1.1646,-1.6606;1.0732,-1.4672,-1.979;-2.0281,.9665,1.7507;-2.1615,.0873,2.1746;-2.4026,-1.8013,3.5665;-2.7105,1.5466,2.1104;-3.115,-1.9466,2.1785;1.0952,.874,1.4618; Optimization 14H2OH3O CONF157 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF157/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 1 2 3 4 4 4 6 6 6 6 7 8 10 10 11 12 12 14 14 14 16 17 17 17 18 19 20 20 20 23 23 23 24 26 26 26 27 29 29 32 32 35 35 35 38 38 41 41 31 42 43 45 10 12 5 8 13 7 9 37 46 29 26 11 22 14 13 45 15 33 46 23 18 19 25 38 32 21 22 25 24 28 40 29 27 28 34 41 30 31 33 34 36 37 39 39 40 42 44 1.7298 1.7547 0.9655 0.9913 0.9655 0.9653 0.9652 0.9848 1.7578 0.9859 0.9655 1.7976 1.7828 1.7441 1.7808 0.9796 1.7274 1.8071 0.9866 1.7155 0.9801 1.7889 0.9827 0.9658 1.0365 1.0402 1.0116 1.509 1.4875 0.9656 0.991 1.6019 0.9866 1.7915 1.7773 1.743 0.9825 0.9833 1.8295 1.8074 0.9655 0.9878 0.9856 0.9828 0.9759 0.9805 1.7814 0.987 0.9841 0.9851 0.9652 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 31 31 31 42 42 43 5 5 8 7 7 7 9 9 37 2 2 11 3 3 13 11 11 11 15 15 33 18 18 19 21 21 22 16 16 16 24 24 28 8 8 8 27 27 28 7 7 7 24 24 30 19 19 33 36 36 37 18 18 39 27 27 42 1 1 1 1 1 1 4 4 4 6 6 6 6 6 6 10 10 10 12 12 12 14 14 14 14 14 14 17 17 17 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 32 32 32 35 35 35 38 38 38 41 41 41 42 43 45 43 45 45 8 13 13 9 37 46 37 46 46 11 22 22 13 45 45 15 33 46 33 46 46 19 25 25 22 25 25 24 28 40 28 40 40 27 28 34 28 34 34 24 30 31 30 31 31 33 34 34 37 39 39 39 40 40 42 44 44 99.9479 115.4926 111.0027 117.2439 106.4345 106.4035 105.2673 110.6105 106.1445 105.9309 113.8952 105.2686 115.3139 111.9413 104.1631 105.1058 108.5442 104.8996 105.2431 110.3733 109.0114 144.9977 80.6904 107.8589 95.3404 105.367 114.6218 106.9204 105.7848 105.6222 106.7232 115.7343 107.4523 105.6028 110.8395 113.0136 103.2656 108.8916 114.3651 99.0229 100.2196 156.7156 105.2045 92.4499 96.1714 99.2083 115.343 112.3821 115.2028 108.2903 106.3321 104.3066 110.687 103.1849 104.5741 99.0533 100.1476 98.0648 107.2417 105.7365 101.7461 116.6917 106.279 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 6 4 10 4 17 17 10 23 17 26 23 1 14 26 6 35 23 1 1 6 6 4 10 4 17 17 10 23 17 26 23 1 14 26 6 35 23 1 1 6 7 8 11 13 18 19 22 24 25 27 28 31 33 34 37 39 40 42 45 46 7 8 11 13 18 19 22 24 25 27 28 31 33 34 37 39 40 42 45 46 29 26 14 12 38 32 20 29 20 41 26 29 32 32 35 38 38 41 12 14 29 26 14 12 38 32 20 29 20 41 26 29 32 32 35 38 38 41 12 14 15 1 17 2 1 2 1 2 1 2 1 2 2 6 2 1 2 4 17 1 15 1 17 2 1 2 1 2 1 2 1 2 2 6 2 1 2 4 17 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 174.8995 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.4346 172.0236 177.7461 178.3352 176.1378 173.3983 173.4127 171.3675 177.7068 181.4208 173.2946 187.4114 166.2228 177.2914 181.3559 176.7083 173.4547 174.6692 179.0667 174.643 181.3695 171.0723 180.9573 186.3861 182.8433 178.3929 177.8476 178.884 182.0194 178.422 184.2715 183.0353 187.7902 185.2394 166.8045 182.3177 189.0424 179.9213 180.51 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 31 31 42 42 43 43 42 42 42 43 43 43 45 45 45 31 31 43 43 45 45 5 5 8 8 5 5 5 13 13 13 7 7 7 9 9 9 37 37 37 9 9 9 37 37 37 46 46 46 7 7 9 9 46 46 2 2 2 22 22 22 2 2 11 11 11 11 15 15 46 46 18 18 19 19 18 18 25 25 19 19 25 25 16 16 16 24 24 24 40 40 40 16 16 16 28 28 28 40 40 40 16 16 24 24 28 28 8 8 27 27 28 28 8 8 28 28 34 34 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 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 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 35 35 35 35 12 12 12 12 12 12 29 29 29 29 29 29 29 29 29 41 41 41 41 41 41 12 12 12 12 26 26 26 26 26 26 14 14 14 14 14 14 14 14 14 29 29 29 29 29 29 29 29 29 35 35 35 35 35 35 14 14 14 14 14 14 20 20 20 20 32 32 32 32 32 32 20 20 20 20 32 32 32 32 38 38 38 38 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 38 38 38 38 38 38 32 32 32 32 32 32 41 41 41 41 41 41 38 38 38 38 3 13 3 13 3 13 7 24 30 7 24 30 7 24 30 27 44 27 44 27 44 3 45 3 45 27 28 34 27 28 34 11 15 33 11 15 33 11 15 33 24 30 31 24 30 31 24 30 31 36 39 36 39 36 39 15 33 46 15 33 46 21 25 21 25 19 34 19 34 19 34 21 22 21 22 33 34 33 34 39 40 39 40 8 27 34 8 27 34 8 27 34 7 30 31 7 30 31 7 30 31 18 39 18 39 18 39 19 33 19 33 19 33 42 44 42 44 42 44 18 40 18 40 165.1723 -79.853 -88.7334 26.2413 37.802 152.7767 43.3838 -62.3984 172.6194 -82.7366 171.4812 46.499 154.1529 48.3707 -76.6115 62.7784 -175.7002 -171.7607 -50.2394 -51.2752 70.2462 -111.7471 129.9352 134.9071 16.5894 -162.3902 -55.584 82.4897 -45.5578 61.2485 -160.6778 -165.6925 25.2931 -77.7356 79.796 -89.2184 167.7529 -45.6665 145.3191 42.2904 -175.5059 -52.3224 71.4992 -45.2106 77.973 -158.2055 65.6525 -171.164 -47.3424 137.8188 36.7815 -98.2976 160.6651 24.8723 -76.165 -34.4457 49.4705 162.5633 -147.531 -63.6148 49.4779 65.3152 -60.0419 176.379 51.0219 69.4272 -175.912 -145.4916 -30.8308 -37.2461 77.4147 117.4329 -122.3655 -131.6616 -11.4601 74.8554 -35.0536 -36.4271 -146.336 -97.4279 11.0636 13.3528 121.8442 23.0477 125.8962 -140.2052 -90.0043 12.8442 106.7427 152.0011 -105.1504 -11.2519 157.7631 34.0181 -85.8862 -85.7052 150.5498 30.6455 34.1514 -89.5936 150.5021 128.2161 -128.6146 -113.836 -10.6667 0.6145 103.7838 -114.3259 138.6483 134.2992 27.2734 29.2364 -77.7894 56.4949 -59.177 -47.0126 -162.6845 -143.6455 100.6826 -10.4566 -118.4932 95.2727 -12.764 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00048 0.00055 0.00087 0.00103 0.00120 0.00127 0.00141 0.00157 0.00161 0.00172 0.00189 0.00209 0.00231 0.00250 0.00264 0.00286 0.00319 0.00330 0.00350 0.00379 0.00416 0.00441 0.00447 0.00479 0.00504 0.00523 0.00538 0.00551 0.00593 0.00645 0.00696 0.00732 0.00752 0.00774 0.00809 0.00833 0.00864 0.00891 0.00907 0.00965 0.01000 0.01041 0.01082 0.01091 0.01165 0.01194 0.01219 0.01238 0.01262 0.01320 0.01333 0.01342 0.01364 0.01394 0.01438 0.01477 0.01507 0.01524 0.01551 0.01569 0.01585 0.01592 0.01628 0.01687 0.01708 0.01799 0.01842 0.01862 0.01898 0.01936 0.01950 0.02010 0.02068 0.02197 0.02271 0.02489 0.02508 0.02619 0.02717 0.02770 0.02956 0.03178 0.03373 0.03645 0.03823 0.03882 0.04054 0.04206 0.05128 0.05403 0.05583 0.05664 0.05757 0.05883 0.06300 0.06360 0.06564 0.07105 0.07663 0.11580 0.15663 0.28581 0.33100 0.35535 0.37577 0.39456 0.40704 0.41924 0.42150 0.42304 0.42720 0.43416 0.43686 0.43943 0.44743 0.45003 0.45089 0.45593 0.45666 0.46322 0.46584 0.47036 0.47681 0.52532 0.52579 0.52583 0.52595 0.52600 0.52631 0.52654 0.52677 0.52784 Angle between quadratic step and forces= 65.09 degrees. 1 2 3 0.00219095 0.00000796 0.00000000 0.00000444 0.00000154 0.00000154 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 3.26886 3.31597 1.82449 1.87319 1.82449 1.82419 1.82391 1.86103 3.32175 1.86317 1.82459 3.39691 3.36908 3.29585 3.36523 1.85119 3.26435 3.41496 1.86436 3.24190 1.85215 3.38050 1.85708 1.82513 1.95868 1.96566 1.91166 2.85169 2.81090 1.82478 1.87271 3.02717 1.86432 3.38543 3.35856 3.29380 1.85670 1.85812 3.45718 3.41550 1.82446 1.86669 1.86247 1.85716 1.84421 1.85297 3.36634 1.86515 1.85968 1.86161 1.82387 1.74442 2.01573 1.93736 2.04629 1.85763 1.85709 1.83726 1.93052 1.85257 1.84884 1.98785 1.83728 2.01261 1.95374 1.81799 1.83444 1.89445 1.83084 1.83684 1.92638 1.90261 2.53069 1.40831 1.88249 1.66400 1.83900 2.00053 1.86611 1.84629 1.84345 1.86267 2.01994 1.87540 1.84312 1.93451 1.97246 1.80232 1.90052 1.99605 1.72827 1.74916 2.73520 1.83616 1.61356 1.67851 1.73151 2.01312 1.96144 2.01067 1.89002 1.85584 1.82049 1.93185 1.80092 1.82516 1.72881 1.74791 1.71155 1.87172 1.84545 1.77580 2.03665 1.85492 3.05257 3.02700 3.00238 3.10225 3.11254 3.07418 3.02637 3.02662 2.99093 3.10157 3.16639 3.02456 3.27095 2.90113 3.09432 3.16526 3.08414 3.02736 3.04855 3.12530 3.04810 3.16550 2.98577 3.15830 3.25305 3.19122 3.11354 3.10403 3.12212 3.17684 3.11405 3.21614 3.19457 3.27756 3.23304 2.91129 3.18204 3.29941 3.14022 3.15049 2.88280 -1.39370 -1.54869 0.45800 0.65977 2.66646 0.75719 -1.08906 3.01278 -1.44403 2.99291 0.81156 2.69048 0.84423 -1.33712 1.09569 -3.06655 -2.99779 -0.87684 -0.89492 1.22603 -1.95035 2.26780 2.35457 0.28954 -2.83424 -0.97012 1.43972 -0.79513 1.06899 -2.80436 -2.89188 0.44145 -1.35674 1.39270 -1.55716 2.92784 -0.79703 2.53630 0.73811 -3.06316 -0.91320 1.24790 -0.78907 1.36088 -2.76121 1.14585 -2.98738 -0.82628 2.40539 0.64196 -1.71562 2.80414 0.43410 -1.32933 -0.60119 0.86342 2.83726 -2.57490 -1.11029 0.86355 1.13996 -1.04793 3.07839 0.89050 1.21173 -3.07024 -2.53931 -0.53810 -0.65007 1.35114 2.04959 -2.13568 -2.29793 -0.20002 1.30647 -0.61180 -0.63577 -2.55405 -1.70044 0.19310 0.23305 2.12658 0.40226 2.19730 -2.44704 -1.57087 0.22417 1.86301 2.65292 -1.83522 -0.19638 2.75349 0.59373 -1.49900 -1.49584 2.62759 0.53487 0.59605 -1.56370 2.62676 2.23779 -2.24475 -1.98681 -0.18617 0.01073 1.81137 -1.99536 2.41987 2.34396 0.47601 0.51027 -1.35768 0.98602 -1.03283 -0.82052 -2.83938 -2.50709 1.75724 -0.18250 -2.06810 1.66282 -0.22277 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00000 -0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00002 0.00001 -0.00000 0.00000 -0.00000 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-0.19664 2.75340 0.59644 -1.49812 -1.49638 2.62984 0.53528 0.59367 -1.56330 2.62533 2.23862 -2.24316 -1.98374 -0.18233 0.01161 1.81301 -2.00029 2.41536 2.34299 0.47546 0.50900 -1.35853 0.98804 -1.03115 -0.81974 -2.83892 -2.50851 1.75549 -0.18311 -2.06935 1.66179 -0.22444 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000006 0.008868 0.002192 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.906648e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 531 A 516 A 516 788 531 75 75 1445.0515527764 46 46 46 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) -0.0480378536 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 7.815475 0.000000 3.192826 10.158997 0.000000 4.346610 8.728486 3.156066 0.000000 5.017127 9.263116 3.685908 0.965172 0.000000 4.448134 5.211303 7.426968 7.129636 7.570106 0.000000 3.696159 5.941172 6.612731 6.478613 6.891672 0.985945 0.000000 4.112281 7.786902 3.706523 0.984812 1.549837 6.360336 5.781528 0.000000 4.695962 5.575261 7.811819 7.829370 8.317809 0.965533 1.557860 7.104736 0.000000 7.361973 0.965481 9.905608 8.672417 9.204671 4.389815 5.186693 7.730602 4.697381 0.000000 6.401486 1.544259 8.940389 7.810187 8.379705 3.752823 4.462356 6.886564 4.111320 0.979608 0.000000 2.704069 9.599385 0.965319 2.743802 3.216658 6.682673 5.841448 3.149971 7.127558 9.309350 8.357395 0.000000 3.141836 9.225247 1.551113 1.757793 2.283818 6.745489 5.960165 2.241069 7.295307 9.014063 8.082487 0.986576 0.000000 4.602593 3.239014 7.175094 6.297164 6.915515 2.765454 3.165685 5.423819 3.254666 2.772916 1.807116 6.586428 6.373715 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10.084267 5.233413 5.997933 8.854951 5.715651 3.189697 3.761265 10.679695 10.324020 4.936284 5.870646 7.496206 3.189415 3.668340 3.712409 0.965632 0.000000 7.763680 2.230913 10.277658 8.823088 9.196521 4.226303 5.020001 7.849657 4.699014 1.727420 2.194043 9.559862 9.233343 3.455289 4.404754 6.918833 3.034194 3.555958 3.113457 0.990997 1.570107 0.000000 4.275177 6.944632 5.669983 4.276014 4.286750 4.019652 3.419662 3.581679 4.897128 6.543905 5.837947 4.732852 4.403419 4.530784 4.418332 0.965818 4.213068 3.464700 3.950997 5.798786 6.676847 6.011368 0.000000 3.573752 7.012375 5.357533 4.535948 4.675423 3.405988 2.655717 3.905612 4.197324 6.512153 5.753027 4.422126 4.289470 4.305839 4.147334 1.555203 4.757115 4.017576 4.467510 5.953260 6.866718 6.095626 0.986555 0.000000 7.611978 3.686858 9.702580 7.807198 7.986279 4.582505 5.064821 6.837098 5.357493 3.478106 3.536097 8.902106 8.446450 4.032916 4.778044 5.572946 1.011609 1.633434 1.634645 1.601907 2.200416 2.121412 4.792768 5.178278 0.000000 4.074567 6.082833 4.927094 2.761280 3.200952 5.020293 4.635644 1.780805 5.834321 6.004878 5.195977 4.255589 3.571015 3.853178 3.375046 3.252464 4.476660 4.334382 3.651877 6.219882 7.098584 6.072277 2.774333 3.155639 5.129167 0.000000 3.403837 5.793044 4.622586 3.039370 3.692315 4.619970 4.253373 2.164582 5.337624 5.670196 4.782944 4.022499 3.479087 3.276135 2.622036 3.766726 4.871257 4.775785 3.986201 6.247621 7.157846 5.970866 3.181671 3.276657 5.368475 0.982521 0.000000 3.912927 6.281072 5.007723 3.086307 3.353790 4.505252 4.034407 2.181614 5.363616 6.075468 5.283801 4.204099 3.629882 3.897192 3.543910 2.318044 4.202543 3.845267 3.542118 5.948304 6.845802 5.923833 1.791492 2.234692 4.856317 0.983277 1.561706 0.000000 2.711616 7.266494 5.236126 5.391630 5.723710 2.724947 1.744088 4.876596 3.190117 6.625655 5.814360 4.405025 4.623266 4.244333 4.020490 3.183377 5.894426 5.230390 5.565088 6.453059 7.383315 6.453735 2.724955 1.743003 6.073902 4.221310 3.937065 3.510718 0.000000 3.191040 8.119925 5.506864 5.970040 6.222999 3.286102 2.327112 5.558011 3.591904 7.434014 6.658069 4.689726 5.039285 5.143519 4.948638 3.537074 6.618248 5.871630 6.381731 7.110721 8.010548 7.178478 3.286237 2.324505 6.782091 5.072509 4.837613 4.313348 0.965460 0.000000 1.729804 7.428272 4.411325 4.914383 5.365376 3.230403 2.308603 4.486855 3.593103 6.845155 5.960409 3.652420 3.960489 4.250624 3.812257 3.578178 6.403241 5.835762 5.931188 7.015881 7.967779 6.900642 3.166023 2.257102 6.616364 4.039875 3.599684 3.499798 0.987809 1.563407 0.000000 5.880342 3.575812 7.530017 5.486723 5.868878 4.645282 4.822058 4.510385 5.459734 3.670110 3.128678 6.876403 6.296708 2.768322 2.980463 4.855075 2.525589 2.998340 1.487465 3.927345 4.694488 3.666299 4.054266 4.453106 2.924292 2.787957 2.917150 3.034536 5.376278 6.293993 5.495401 0.000000 5.371855 3.117118 7.373378 5.719272 6.200909 3.864380 4.125792 4.754810 4.611293 3.031985 2.328060 6.730344 6.271523 1.788882 2.118276 4.965054 2.902523 3.266093 1.976978 3.670146 4.516357 3.258969 4.072398 4.254127 3.027858 3.003560 2.834899 3.171361 4.878170 5.811052 4.975813 0.985574 0.000000 5.281241 4.485291 6.666101 4.514139 4.886856 4.743119 4.716581 3.536006 5.592337 4.523628 3.866370 6.006796 5.378507 3.065316 2.998803 4.172196 3.032232 3.247985 2.052122 4.717473 5.528427 4.525196 3.449236 3.903442 3.609758 1.829462 2.113280 2.168071 4.949289 5.863537 4.988295 0.982769 1.542418 0.000000 6.820472 5.341768 9.426974 8.422749 8.617063 2.774794 3.290361 7.561261 3.330383 4.579530 4.424298 8.562085 8.436005 4.329610 5.053699 5.214703 3.647175 3.127116 4.066025 2.858449 3.507131 3.377591 4.475722 4.338046 3.175051 6.045899 6.057252 5.394020 4.551972 4.924214 5.367545 4.921845 4.502031 5.260114 0.000000 7.200969 4.537126 9.795560 8.597819 8.826694 3.144371 3.803043 7.685568 3.702916 3.820304 3.811389 8.956945 8.757007 4.070595 4.903618 5.675297 3.129987 2.873436 3.579445 1.891341 2.548467 2.461614 4.873119 4.843940 2.455342 6.053728 6.064020 5.523325 5.161447 5.653423 5.888403 4.494275 4.097059 4.995736 0.975914 0.000000 5.968518 5.156840 8.707908 7.932106 8.209390 1.797566 2.374683 7.091380 2.376491 4.337557 4.013556 7.874694 7.811375 3.651810 4.314807 4.964325 3.952522 3.462410 4.128927 3.223932 4.002173 3.479538 4.162713 3.851592 3.538921 5.606991 5.486109 4.980061 3.797126 4.221137 4.556595 4.700325 4.132682 4.969511 0.980550 1.547733 0.000000 6.571744 6.158547 8.394386 6.729718 6.680500 4.144619 4.107067 5.902868 5.040535 5.720590 5.388364 7.469662 7.114575 4.885108 5.309648 3.272536 2.541899 1.509050 3.014002 3.925672 4.604218 4.531205 2.759839 3.225621 2.929751 4.593233 5.033417 3.831587 4.451829 4.904772 5.212344 4.071147 4.172580 4.059582 2.751404 2.989585 3.084921 0.000000 6.513177 5.861285 8.656603 7.270457 7.313731 3.474528 3.577746 6.430137 4.303298 5.297315 5.003302 7.740583 7.484366 4.587394 5.119054 3.804754 2.814360 1.915543 3.294567 3.458136 4.158023 4.070129 3.181557 3.370608 2.862676 5.034191 5.305579 4.280049 4.235252 4.652196 5.061530 4.306892 4.195690 4.422056 1.781392 2.161684 2.179526 0.986996 0.000000 5.711495 6.348069 7.425615 5.840523 5.803443 3.885160 3.642045 5.045744 4.812546 5.911503 5.424805 6.495634 6.151482 4.603562 4.860836 2.331018 2.992286 2.031264 3.150839 4.513457 5.293434 4.961886 1.777273 2.295083 3.490419 3.847818 4.290967 2.999204 3.685784 4.175155 4.391102 3.887284 3.959752 3.660842 3.201160 3.539571 3.247930 0.984100 1.571456 0.000000 2.727906 5.608643 4.653820 4.208180 5.037235 4.302904 4.029816 3.579045 4.742416 5.396267 4.426876 4.255607 4.050269 2.774325 1.810124 5.061131 5.897622 5.871044 5.001767 6.601097 7.519919 6.114810 4.392415 4.105257 6.128725 2.789045 1.807406 3.173432 3.984640 4.870940 3.402043 3.810004 3.289334 3.364292 6.391724 6.394731 5.626692 6.113289 6.118248 5.426989 0.000000 1.754735 6.380917 3.986848 4.123078 4.937846 4.207128 3.750614 3.631330 4.571455 6.062103 5.082915 3.572626 3.564976 3.324978 2.415375 4.848933 6.419292 6.246335 5.600730 7.101674 8.046409 6.680794 4.269966 3.811208 6.656263 3.143573 2.227579 3.319063 3.410701 4.210035 2.668341 4.551839 4.015948 4.034333 6.496936 6.642663 5.673795 6.255322 6.227230 5.489347 0.985120 0.000000 0.965480 8.345560 3.441458 5.135148 5.824313 4.864037 4.151449 4.987856 4.929011 7.857486 6.903811 3.164072 3.779436 5.147053 4.401434 5.498765 8.184514 7.790616 7.520122 8.687652 9.641444 8.359048 5.170531 4.404216 8.377993 5.006581 4.283431 4.873001 3.276392 3.581019 2.315592 6.698213 6.118414 6.152696 7.396043 7.800451 6.497068 7.387444 7.250888 6.553323 3.331375 2.358464 0.000000 3.217218 5.940932 4.691540 4.379196 5.285270 5.176568 4.942399 3.872686 5.540873 5.837726 4.895031 4.481461 4.262636 3.416261 2.451321 5.884504 6.613627 6.676687 5.663123 7.302010 8.189660 6.739184 5.268030 5.019349 6.846703 3.347033 2.401122 3.907094 4.874395 5.724797 4.206869 4.342953 3.884088 3.918334 7.292196 7.241205 6.528077 7.011850 7.041499 6.334260 0.965153 1.560455 3.663822 0.000000 0.991251 8.451503 2.242312 3.648963 4.287567 5.246143 4.441887 3.605514 5.579668 8.062444 7.098144 1.715538 2.240332 5.292289 4.502568 4.471067 7.679769 7.251480 6.995131 8.647814 9.613153 8.408888 4.307475 3.731725 8.054938 3.987248 3.453348 3.863480 3.204261 3.600139 2.281209 6.178652 5.808608 5.457153 7.433091 7.824848 6.640900 6.842915 6.914227 5.920786 3.138544 2.246305 1.566927 3.517224 0.000000 4.361662 3.821610 7.155247 6.482298 7.042739 1.782838 2.253087 5.631302 2.323184 3.161527 2.306656 6.498610 6.383885 0.982725 1.561044 5.103168 4.250483 4.194586 3.721398 3.938440 4.859908 3.498015 4.159511 3.794246 4.021947 4.105905 3.581434 3.915832 3.544359 4.382823 3.698190 3.298425 2.372907 3.513595 3.611957 3.522587 2.824546 4.445931 4.014594 4.161888 3.137971 3.425365 4.880726 3.918661 5.118097 0.000000 H31O15(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.2837,1.324,1.4629;-3.692,-2.0581,2.4539;6.0224,.0816,.3905;4.2354,-1.9785,-1.198;4.3415,-1.9845,-2.1573;-1.0559,2.2221,1.0797;-.1693,2.3852,.6805;3.2636,-1.935,-1.0449;-1.1421,2.8568,1.8022;-3.6045,-1.0979,2.4035;-2.6403,-.9316,2.3554;5.2417,.3343,-.1178;4.9049,-.5057,-.5107;-.9563,-.3871,1.9907;-.0045,-.5613,2.1472;1.5159,.7226,-2.7627;-2.7902,-1.387,-1.6669;-2.3452,-.5793,-2.1401;-2.0801,-1.7887,-1.0216;-4.4661,-.2498,-.0264;-5.4118,-.4126,-.1339;-4.223,-.5692,.8797;.9148,.5875,-2.0189;1.1174,1.3108,-1.3794;-3.5087,-.9957,-1.0718;1.5485,-1.7206,-.616;1.6576,-1.4388,.319;1.3465,-.8959,-1.1119;1.387,2.4663,-.1025;1.6574,3.3459,-.3945;2.1155,2.1284,.4726;-1.1121,-2.2929,-.011;-1.1439,-1.6237,.7118;-.1909,-2.2184,-.3452;-3.1002,2.1408,-.7947;-3.645,1.3876,-.4974;-2.4025,2.2257,-.1111;-1.756,.6891,-2.7068;-2.1786,1.3282,-2.0846;-.7979,.6915,-2.4819;1.7744,-.8757,2.0324;2.3546,-.0845,1.9444;3.6712,1.8596,2.1666;2.2161,-1.4673,2.654;4.0404,.988,.9179;-1.0021,.5415,1.6723; 0.4054182 0.1791582 0.1783636 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= 516 RedAO= T EigKep= 1.32D-04 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 523 523 523 523 523 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.67253129367 -1147.67253129 1 1.143717124640e+03 -5.583139205640e+03 1.846729189804e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324046064 LenY= 11323763572 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= 46. Will process 47 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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. 14094 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=8971287311. 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= 133386 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 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 3.31D-14 1.00D-09 XBig12= 6.48D+01 1.35D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 3.31D-14 1.00D-09 XBig12= 1.96D+00 1.59D-01. 138 vectors produced by pass 2 Test12= 3.31D-14 1.00D-09 XBig12= 1.85D-02 1.56D-02. 138 vectors produced by pass 3 Test12= 3.31D-14 1.00D-09 XBig12= 4.82D-05 5.54D-04. 138 vectors produced by pass 4 Test12= 3.31D-14 1.00D-09 XBig12= 7.39D-08 1.88D-05. 76 vectors produced by pass 5 Test12= 3.31D-14 1.00D-09 XBig12= 7.97D-11 5.20D-07. 6 vectors produced by pass 6 Test12= 3.31D-14 1.00D-09 XBig12= 5.84D-14 2.47D-08. 1 vectors produced by pass 7 Test12= 3.31D-14 1.00D-09 XBig12= 7.16D-17 1.10D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 773 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.205 0.290 162.055 -0.819 -0.460 162.684 159.563 0.794 150.742 -0.219 -0.147 151.240 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT18290.100S Tue Nov 5 17:09:40 2024 -19.17029 -19.13904 -19.13683 -19.13534 -19.13450 -19.13332 -19.13286 -19.12998 -19.12808 -19.12612 -19.12516 -19.12428 -19.12181 -19.12061 -19.11533 -1.07610 -1.03741 -1.02991 -1.02886 -1.02641 -1.02497 -1.01956 -1.01887 -1.01518 -1.01224 -1.00841 -1.00552 -1.00148 -0.99707 -0.99590 -0.56842 -0.56697 -0.55127 -0.54783 -0.54640 -0.54334 -0.54261 -0.54024 -0.53861 -0.53753 -0.53472 -0.53388 -0.53246 -0.53046 -0.52758 -0.52288 -0.44758 -0.44295 -0.43765 -0.43044 -0.42734 -0.42396 -0.41345 -0.40803 -0.40531 -0.40118 -0.39445 -0.39099 -0.38692 -0.38230 -0.37199 -0.34230 -0.33641 -0.33543 -0.33416 -0.33185 -0.33092 -0.33062 -0.32975 -0.32820 -0.32616 -0.32517 -0.32032 -0.32023 -0.31627 -0.00581 0.01777 0.03388 0.03631 0.04782 0.05866 0.06018 0.07507 0.07749 0.08473 0.09077 0.09929 0.10387 0.10965 0.11263 0.11743 0.12028 0.12573 0.13127 0.13427 0.13656 0.14280 0.15037 0.15169 0.15577 0.15902 0.16297 0.16687 0.17243 0.17417 0.17771 0.18291 0.18511 0.19021 0.19516 0.19910 0.20078 0.20393 0.20730 0.21714 0.21866 0.22259 0.22369 0.23347 0.23482 0.23810 0.24194 0.24501 0.24889 0.25357 0.25678 0.25929 0.26625 0.26637 0.27127 0.27308 0.27585 0.27826 0.27919 0.28808 0.28965 0.29205 0.29325 0.29783 0.29987 0.30201 0.30798 0.30888 0.31433 0.31927 0.32212 0.32913 0.33349 0.35536 0.36193 0.37118 0.37995 0.39140 0.39885 0.41356 0.42448 0.44119 0.45123 0.45608 0.45834 0.46670 0.47062 0.48491 0.49256 0.50107 0.50706 0.51347 0.51923 0.52695 0.52860 0.53629 0.54701 0.55347 0.55723 0.57098 0.57306 0.58269 0.59005 0.59122 0.60165 0.60362 0.61133 0.61690 0.62444 0.63367 0.63483 0.64008 0.65069 0.65803 0.66257 0.67117 0.67850 0.68275 0.69189 0.70314 0.71395 0.73619 0.92787 0.94013 0.95777 0.96515 0.96722 0.97205 0.97920 0.98899 0.99145 0.99599 0.99737 1.00769 1.01121 1.02190 1.02656 1.03561 1.04310 1.04848 1.05181 1.05843 1.05983 1.06431 1.06641 1.07507 1.07661 1.08232 1.09259 1.09347 1.09964 1.10481 1.10896 1.11610 1.11865 1.12449 1.12946 1.13402 1.13826 1.14579 1.14963 1.16422 1.16980 1.17540 1.18948 1.19521 1.20776 1.22001 1.23021 1.23228 1.24967 1.25664 1.27036 1.27266 1.28788 1.29343 1.30417 1.30795 1.31297 1.31608 1.32011 1.32529 1.33239 1.34076 1.36085 1.36377 1.36769 1.37360 1.37620 1.38123 1.38896 1.39344 1.40215 1.40523 1.41806 1.42918 1.43740 1.44149 1.45742 1.47077 1.47982 1.48823 1.49656 1.50220 1.52516 1.52799 1.55060 1.55749 1.56780 1.58108 1.58320 1.58882 1.59241 1.60184 1.61403 1.62240 1.62720 1.63182 1.63629 1.64999 1.65316 1.65795 1.66899 1.67231 1.68047 1.68691 1.70115 1.70922 1.72171 1.73602 1.73900 1.74555 1.75528 1.75751 1.77248 1.78340 1.81078 1.82049 1.82546 1.84041 1.85147 1.86914 1.89959 2.01887 2.02027 2.02292 2.03025 2.04087 2.04374 2.04775 2.05061 2.06002 2.18150 2.23130 2.24869 2.26199 2.27166 2.28178 2.29480 2.30345 2.31178 2.31806 2.32608 2.33684 2.34719 2.35595 2.37283 2.39300 2.40313 2.43230 2.43642 2.44507 2.49289 2.51614 2.56174 2.56650 2.58272 2.59534 2.59964 2.60377 2.61058 2.61937 2.63244 2.63653 2.69515 2.69672 2.70729 2.72028 2.72790 2.73155 2.73673 2.74432 2.75181 2.76261 2.78098 2.78354 2.78899 2.79792 2.81986 2.82455 2.86366 2.87635 2.88566 2.89623 2.91811 2.92854 3.07088 3.07713 3.07824 3.08244 3.08630 3.09365 3.09714 3.10294 3.10679 3.11588 3.12266 3.12541 3.12696 3.13257 3.13844 3.14179 3.14599 3.15041 3.15513 3.16067 3.16496 3.16512 3.16987 3.17618 3.18233 3.18532 3.19015 3.19926 3.27811 3.28479 3.29326 3.29905 3.30701 3.31217 3.31347 3.31928 3.31980 3.32590 3.32938 3.33606 3.33907 3.34389 3.35504 3.38877 3.49611 3.66947 3.67935 3.69258 3.70608 3.71390 3.71631 3.72043 3.72790 3.73515 3.74865 3.75162 3.75914 3.77564 3.80611 3.87480 3.89710 3.90663 3.90750 3.91178 3.91626 3.92340 3.92487 3.92702 3.93540 3.94247 3.94842 3.95733 3.96477 3.97988 3.99118 4.97394 4.98946 5.00092 5.00452 5.00782 5.01068 5.04325 5.04881 5.05738 5.06593 5.07585 5.09173 5.11717 5.20063 5.25319 5.37043 5.38427 5.39721 5.40653 5.40939 5.41532 5.44135 5.46654 5.47178 5.47886 5.49246 5.49720 5.52713 5.54124 5.63753 5.65511 5.65723 5.65995 5.66258 5.67146 5.67944 5.68487 5.69546 5.71212 5.72028 5.73955 5.75414 5.75865 5.77629 5.78436 49.87487 49.87789 49.88233 49.88671 49.90510 49.91671 49.92114 49.92680 49.93063 49.93328 49.94089 49.95167 49.95896 49.97107 49.98143 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H -0.758646 0.303405 0.320479 -0.748876 0.317246 -0.770756 0.433271 0.433759 0.343253 -0.687590 0.390171 -0.746839 0.429822 -0.803880 0.423344 0.336511 -0.656705 0.484379 0.512865 -0.786283 0.353461 0.448098 -0.749074 0.434831 0.466846 -0.846440 0.423238 0.428719 -0.762125 0.345681 0.432352 -0.762822 0.373068 0.406338 -0.758428 0.381272 0.396611 -0.769939 0.384874 0.411045 -0.750886 0.408265 0.342247 0.344698 0.443391 0.405748 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 4 6 10 12 14 17 20 23 26 29 32 35 38 41 O O O O O O O O O O O O O O O 0.026992 0.002128 0.005768 0.005986 0.003462 0.025212 0.807385 0.015277 0.022268 0.005517 0.015907 0.016584 0.019455 0.025980 0.002077 1.00000 2.73902575e+00 1.54038215e+00 1.95591247e+00 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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF157/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 14H2OH3O CONF157 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 531 A 516 A 516 788 531 75 75 1445.0515527764 46 46 46 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) -0.0480378536 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 7.815475 0.000000 3.192826 10.158997 0.000000 4.346610 8.728486 3.156066 0.000000 5.017127 9.263116 3.685908 0.965172 0.000000 4.448134 5.211303 7.426968 7.129636 7.570106 0.000000 3.696159 5.941172 6.612731 6.478613 6.891672 0.985945 0.000000 4.112281 7.786902 3.706523 0.984812 1.549837 6.360336 5.781528 0.000000 4.695962 5.575261 7.811819 7.829370 8.317809 0.965533 1.557860 7.104736 0.000000 7.361973 0.965481 9.905608 8.672417 9.204671 4.389815 5.186693 7.730602 4.697381 0.000000 6.401486 1.544259 8.940389 7.810187 8.379705 3.752823 4.462356 6.886564 4.111320 0.979608 0.000000 2.704069 9.599385 0.965319 2.743802 3.216658 6.682673 5.841448 3.149971 7.127558 9.309350 8.357395 0.000000 3.141836 9.225247 1.551113 1.757793 2.283818 6.745489 5.960165 2.241069 7.295307 9.014063 8.082487 0.986576 0.000000 4.602593 3.239014 7.175094 6.297164 6.915515 2.765454 3.165685 5.423819 3.254666 2.772916 1.807116 6.586428 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0.4054182 0.1791582 0.1783636 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= 516 RedAO= T EigKep= 1.32D-04 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 523 523 523 523 523 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.67253129369 -1147.67253129 1 1.143717112851e+03 -5.583139201968e+03 1.846729197920e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324046064 LenY= 11323763572 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT218.400S Tue Nov 5 17:10:09 2024 -19.17029 -19.13904 -19.13683 -19.13534 -19.13450 -19.13332 -19.13286 -19.12998 -19.12808 -19.12612 -19.12516 -19.12428 -19.12181 -19.12061 -19.11533 -1.07610 -1.03741 -1.02991 -1.02886 -1.02641 -1.02497 -1.01956 -1.01887 -1.01518 -1.01224 -1.00841 -1.00552 -1.00148 -0.99707 -0.99590 -0.56842 -0.56697 -0.55127 -0.54783 -0.54640 -0.54334 -0.54261 -0.54024 -0.53861 -0.53753 -0.53472 -0.53388 -0.53246 -0.53046 -0.52758 -0.52288 -0.44758 -0.44295 -0.43765 -0.43044 -0.42734 -0.42396 -0.41345 -0.40803 -0.40531 -0.40118 -0.39445 -0.39099 -0.38692 -0.38230 -0.37199 -0.34230 -0.33641 -0.33543 -0.33416 -0.33185 -0.33092 -0.33062 -0.32975 -0.32820 -0.32616 -0.32517 -0.32032 -0.32023 -0.31627 -0.00581 0.01777 0.03388 0.03631 0.04782 0.05866 0.06018 0.07507 0.07749 0.08473 0.09077 0.09929 0.10387 0.10965 0.11263 0.11743 0.12028 0.12573 0.13127 0.13427 0.13656 0.14280 0.15037 0.15169 0.15577 0.15902 0.16297 0.16687 0.17243 0.17417 0.17771 0.18291 0.18511 0.19021 0.19516 0.19910 0.20078 0.20393 0.20730 0.21714 0.21866 0.22259 0.22369 0.23347 0.23482 0.23810 0.24194 0.24501 0.24889 0.25357 0.25678 0.25929 0.26625 0.26637 0.27127 0.27308 0.27585 0.27826 0.27919 0.28808 0.28965 0.29205 0.29325 0.29783 0.29987 0.30201 0.30798 0.30888 0.31433 0.31927 0.32212 0.32913 0.33349 0.35536 0.36193 0.37118 0.37995 0.39140 0.39885 0.41356 0.42448 0.44119 0.45123 0.45608 0.45834 0.46670 0.47062 0.48491 0.49256 0.50107 0.50706 0.51347 0.51923 0.52695 0.52860 0.53629 0.54701 0.55347 0.55723 0.57098 0.57306 0.58269 0.59005 0.59122 0.60165 0.60362 0.61133 0.61690 0.62444 0.63367 0.63483 0.64008 0.65069 0.65803 0.66257 0.67117 0.67850 0.68275 0.69189 0.70314 0.71395 0.73619 0.92787 0.94013 0.95777 0.96515 0.96722 0.97205 0.97920 0.98899 0.99145 0.99599 0.99737 1.00769 1.01121 1.02190 1.02656 1.03561 1.04310 1.04848 1.05181 1.05843 1.05983 1.06431 1.06641 1.07507 1.07661 1.08232 1.09259 1.09347 1.09964 1.10481 1.10896 1.11610 1.11865 1.12449 1.12946 1.13402 1.13826 1.14579 1.14963 1.16422 1.16980 1.17540 1.18948 1.19521 1.20776 1.22001 1.23021 1.23228 1.24967 1.25664 1.27036 1.27266 1.28788 1.29343 1.30417 1.30795 1.31297 1.31608 1.32011 1.32529 1.33239 1.34076 1.36085 1.36377 1.36769 1.37360 1.37620 1.38123 1.38896 1.39344 1.40215 1.40523 1.41806 1.42918 1.43740 1.44149 1.45742 1.47077 1.47982 1.48823 1.49656 1.50220 1.52516 1.52799 1.55060 1.55749 1.56780 1.58108 1.58320 1.58882 1.59241 1.60184 1.61403 1.62240 1.62720 1.63182 1.63629 1.64999 1.65316 1.65795 1.66899 1.67231 1.68047 1.68691 1.70115 1.70922 1.72171 1.73602 1.73900 1.74555 1.75528 1.75751 1.77248 1.78340 1.81078 1.82049 1.82546 1.84041 1.85147 1.86914 1.89959 2.01887 2.02027 2.02292 2.03025 2.04087 2.04374 2.04775 2.05061 2.06002 2.18150 2.23130 2.24869 2.26199 2.27166 2.28178 2.29480 2.30345 2.31178 2.31806 2.32608 2.33684 2.34719 2.35595 2.37283 2.39300 2.40313 2.43230 2.43642 2.44507 2.49289 2.51614 2.56174 2.56650 2.58272 2.59534 2.59964 2.60377 2.61058 2.61937 2.63244 2.63653 2.69515 2.69672 2.70729 2.72028 2.72790 2.73155 2.73673 2.74432 2.75181 2.76261 2.78098 2.78354 2.78899 2.79792 2.81986 2.82455 2.86366 2.87635 2.88566 2.89623 2.91811 2.92854 3.07088 3.07713 3.07824 3.08244 3.08630 3.09365 3.09714 3.10294 3.10679 3.11588 3.12266 3.12541 3.12696 3.13257 3.13844 3.14179 3.14599 3.15041 3.15513 3.16067 3.16496 3.16512 3.16987 3.17618 3.18233 3.18532 3.19015 3.19926 3.27811 3.28479 3.29326 3.29905 3.30701 3.31217 3.31347 3.31928 3.31980 3.32590 3.32938 3.33606 3.33907 3.34389 3.35504 3.38877 3.49611 3.66947 3.67935 3.69258 3.70608 3.71390 3.71631 3.72043 3.72790 3.73515 3.74865 3.75162 3.75914 3.77564 3.80611 3.87480 3.89710 3.90663 3.90750 3.91178 3.91626 3.92340 3.92487 3.92702 3.93540 3.94247 3.94842 3.95733 3.96477 3.97988 3.99118 4.97394 4.98946 5.00092 5.00452 5.00782 5.01068 5.04325 5.04881 5.05738 5.06593 5.07585 5.09173 5.11717 5.20063 5.25319 5.37043 5.38427 5.39721 5.40653 5.40939 5.41532 5.44135 5.46654 5.47178 5.47886 5.49246 5.49720 5.52713 5.54124 5.63753 5.65511 5.65723 5.65995 5.66258 5.67146 5.67944 5.68487 5.69546 5.71212 5.72028 5.73955 5.75414 5.75865 5.77629 5.78436 49.87487 49.87789 49.88233 49.88671 49.90510 49.91671 49.92114 49.92680 49.93063 49.93328 49.94089 49.95167 49.95896 49.97108 49.98143 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H -0.758645 0.303405 0.320479 -0.748876 0.317245 -0.770755 0.433271 0.433759 0.343253 -0.687590 0.390171 -0.746838 0.429822 -0.803880 0.423344 0.336510 -0.656705 0.484379 0.512865 -0.786283 0.353461 0.448098 -0.749073 0.434831 0.466846 -0.846440 0.423238 0.428719 -0.762126 0.345681 0.432352 -0.762822 0.373068 0.406338 -0.758428 0.381272 0.396611 -0.769939 0.384874 0.411045 -0.750886 0.408265 0.342247 0.344698 0.443391 0.405747 1.00000 6.9619 3.9153 4.9714 9.4081 -44.0884 -88.5291 -87.1062 26.1920 4.1395 5.3615 29.1528 -15.2879 -13.8650 26.1920 4.1395 5.3615 17.7985 87.1205 22.8800 33.8379 -43.9216 62.6845 118.9109 -6.9457 54.3126 10.0924 -3215.0583 -1382.6389 -1473.0416 383.1296 336.8528 260.0091 27.6813 -36.6962 45.4864 -1116.0020 -935.2018 -371.4504 83.7726 -78.1502 13.3942 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 14H2OH3O CONF157 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.6725313 RMSD=1.819e-09 Dipole=-1.720495,-1.2830392,3.0156817 Quadrupole=-2.0016084,2.3553593,-0.353751,20.7386664,-13.2523774,-12.1086819 PG=C01 [X(H31O15)] 0 -2.3009723226 -1.602277168 2.6272348441 0 2.2129193962 4.3426599234 0.3111721487 0 -5.278283663 -2.3642762568 1.7617230757 0 -4.6498224634 -0.8984286075 -0.9617087701 0 -4.7260413713 -1.4331251812 -1.7616136192 0 1.9522170991 -0.6678190171 1.7200069544 0 1.2576225818 -1.3646999927 1.6568986606 0 -3.7771091887 -0.4477483144 -1.0332207284 0 2.3140678007 -0.7343769143 2.6126930479 0 2.5925166038 3.5612828649 0.7324907274 0 1.8238929567 3.0109565717 0.9893762922 0 -4.460716775 -2.4912324683 1.2644237161 0 -4.5545995757 -1.9249643648 0.4620157974 0 0.6077103748 1.7146560802 1.3152211413 0 -0.3157924614 1.5301232047 1.5867245708 0 -0.9425155377 -2.5975730895 -1.6747273842 0 1.823538653 1.3383821882 -2.6999491588 0 1.8249490284 0.3043065758 -2.6292965205 0 0.9946030717 1.6768672041 -2.1705386438 0 3.8037677508 2.0304320843 -1.1530382094 0 4.5610425068 2.490162523 -1.5372611817 0 3.4193463877 2.636110227 -0.4693361379 0 -0.4931052391 -1.8625823449 -1.2381239743 0 -0.341498006 -2.1583737727 -0.3092466499 0 2.6290437781 1.6512418371 -2.1739905891 0 -2.1749657099 0.3262143591 -0.959844691 0 -2.156731294 0.5523756247 -0.0038807485 0 -1.5956078704 -0.4632150682 -1.0491758456 0 -0.0572506888 -2.4767522711 1.380693345 0 0.1281608842 -3.3985425174 1.5998702948 0 -0.8706977621 -2.2298162694 1.8837767567 0 -0.1175566474 2.1734873958 -1.3167117696 0 0.2128076148 2.0586088001 -0.3952894135 0 -0.8859621126 1.5621381056 -1.3572014274 0 3.7517866144 -0.7241762052 -0.3913561885 0 3.8677220543 0.2197811404 -0.6102448674 0 3.1637662196 -0.7250948366 0.3933152167 0 1.9199121023 -1.1829949433 -2.39234251 0 2.5820625107 -1.1646383756 -1.6606456755 0 1.0732274945 -1.4671635275 -1.9790322189 0 -2.0281037396 0.9665263352 1.7507275024 0 -2.1615406836 0.0873340314 2.1746102441 0 -2.4026170351 -1.8012846408 3.5664982603 0 -2.7104657248 1.5466420932 2.1104043408 0 -3.114992603 -1.9465785487 2.1784522182 0 1.0951715286 0.8740415217 1.4618381004 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(H31O15)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.301,-1.6023,2.6272;2.2129,4.3427,.3112;-5.2783,-2.3643,1.7617;-4.6498,-.8984,-.9617;-4.726,-1.4331,-1.7616;1.9522,-.6678,1.72;1.2576,-1.3647,1.6569;-3.7771,-.4477,-1.0332;2.3141,-.7344,2.6127;2.5925,3.5613,.7325;1.8239,3.011,.9894;-4.4607,-2.4912,1.2644;-4.5546,-1.925,.462;.6077,1.7147,1.3152;-.3158,1.5301,1.5867;-.9425,-2.5976,-1.6747;1.8235,1.3384,-2.6999;1.8249,.3043,-2.6293;.9946,1.6769,-2.1705;3.8038,2.0304,-1.153;4.561,2.4902,-1.5373;3.4193,2.6361,-.4693;-.4931,-1.8626,-1.2381;-.3415,-2.1584,-.3092;2.629,1.6512,-2.174;-2.175,.3262,-.9598;-2.1567,.5524,-.0039;-1.5956,-.4632,-1.0492;-.0573,-2.4768,1.3807;.1282,-3.3985,1.5999;-.8707,-2.2298,1.8838;-.1176,2.1735,-1.3167;.2128,2.0586,-.3953;-.886,1.5621,-1.3572;3.7518,-.7242,-.3914;3.8677,.2198,-.6102;3.1638,-.7251,.3933;1.9199,-1.183,-2.3923;2.5821,-1.1646,-1.6606;1.0732,-1.4672,-1.979;-2.0281,.9665,1.7507;-2.1615,.0873,2.1746;-2.4026,-1.8013,3.5665;-2.7105,1.5466,2.1104;-3.115,-1.9466,2.1785;1.0952,.874,1.4618; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF157/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction 14H2OH3O CONF157 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 531 A 516 A 516 788 531 75 75 1445.0515527764 46 46 46 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) -0.0480378536 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 7.815475 0.000000 3.192826 10.158997 0.000000 4.346610 8.728486 3.156066 0.000000 5.017127 9.263116 3.685908 0.965172 0.000000 4.448134 5.211303 7.426968 7.129636 7.570106 0.000000 3.696159 5.941172 6.612731 6.478613 6.891672 0.985945 0.000000 4.112281 7.786902 3.706523 0.984812 1.549837 6.360336 5.781528 0.000000 4.695962 5.575261 7.811819 7.829370 8.317809 0.965533 1.557860 7.104736 0.000000 7.361973 0.965481 9.905608 8.672417 9.204671 4.389815 5.186693 7.730602 4.697381 0.000000 6.401486 1.544259 8.940389 7.810187 8.379705 3.752823 4.462356 6.886564 4.111320 0.979608 0.000000 2.704069 9.599385 0.965319 2.743802 3.216658 6.682673 5.841448 3.149971 7.127558 9.309350 8.357395 0.000000 3.141836 9.225247 1.551113 1.757793 2.283818 6.745489 5.960165 2.241069 7.295307 9.014063 8.082487 0.986576 0.000000 4.602593 3.239014 7.175094 6.297164 6.915515 2.765454 3.165685 5.423819 3.254666 2.772916 1.807116 6.586428 6.373715 0.000000 3.851692 3.991463 6.310570 5.583564 6.280327 3.161104 3.295536 4.770409 3.618941 3.648779 2.669821 5.784080 5.583018 0.980114 0.000000 4.619837 7.878287 5.537373 4.140001 3.959616 4.860828 4.178554 3.614996 5.697263 7.498177 6.797505 4.585592 4.250321 5.471591 5.297898 0.000000 7.351051 4.271318 9.167992 7.066060 7.173474 4.855658 5.158395 6.110278 5.723733 4.161041 4.050756 8.359071 7.831226 4.212056 4.794692 4.918727 0.000000 6.949058 5.010506 8.766887 6.793386 6.832790 4.458438 4.634535 5.873338 5.366242 4.743276 4.518932 7.904789 7.431319 4.362336 4.884694 4.122010 1.036487 0.000000 6.680736 3.840525 8.434609 6.320835 6.524189 4.642297 4.895874 5.345720 5.516737 3.812077 3.528821 7.676753 7.120195 3.507369 3.981921 4.719014 1.040184 1.668489 0.000000 8.047042 3.165613 10.502045 8.948632 9.226280 4.354674 5.089747 7.976555 4.903479 2.714010 3.077543 9.725805 9.387005 4.050531 4.972664 6.649646 2.606372 3.012403 3.008608 0.000000 9.009902 3.515983 11.456929 9.831269 10.084267 5.233413 5.997933 8.854951 5.715651 3.189697 3.761265 10.679695 10.324020 4.936284 5.870646 7.496206 3.189415 3.668340 3.712409 0.965632 0.000000 7.763680 2.230913 10.277658 8.823088 9.196521 4.226303 5.020001 7.849657 4.699014 1.727420 2.194043 9.559862 9.233343 3.455289 4.404754 6.918833 3.034194 3.555958 3.113457 0.990997 1.570107 0.000000 4.275177 6.944632 5.669983 4.276014 4.286750 4.019652 3.419662 3.581679 4.897128 6.543905 5.837947 4.732852 4.403419 4.530784 4.418332 0.965818 4.213068 3.464700 3.950997 5.798786 6.676847 6.011368 0.000000 3.573752 7.012375 5.357533 4.535948 4.675423 3.405988 2.655717 3.905612 4.197324 6.512153 5.753027 4.422126 4.289470 4.305839 4.147334 1.555203 4.757115 4.017576 4.467510 5.953260 6.866718 6.095626 0.986555 0.000000 7.611978 3.686858 9.702580 7.807198 7.986279 4.582505 5.064821 6.837098 5.357493 3.478106 3.536097 8.902106 8.446450 4.032916 4.778044 5.572946 1.011609 1.633434 1.634645 1.601907 2.200416 2.121412 4.792768 5.178278 0.000000 4.074567 6.082833 4.927094 2.761280 3.200952 5.020293 4.635644 1.780805 5.834321 6.004878 5.195977 4.255589 3.571015 3.853178 3.375046 3.252464 4.476660 4.334382 3.651877 6.219882 7.098584 6.072277 2.774333 3.155639 5.129167 0.000000 3.403837 5.793044 4.622586 3.039370 3.692315 4.619970 4.253373 2.164582 5.337624 5.670196 4.782944 4.022499 3.479087 3.276135 2.622036 3.766726 4.871257 4.775785 3.986201 6.247621 7.157846 5.970866 3.181671 3.276657 5.368475 0.982521 0.000000 3.912927 6.281072 5.007723 3.086307 3.353790 4.505252 4.034407 2.181614 5.363616 6.075468 5.283801 4.204099 3.629882 3.897192 3.543910 2.318044 4.202543 3.845267 3.542118 5.948304 6.845802 5.923833 1.791492 2.234692 4.856317 0.983277 1.561706 0.000000 2.711616 7.266494 5.236126 5.391630 5.723710 2.724947 1.744088 4.876596 3.190117 6.625655 5.814360 4.405025 4.623266 4.244333 4.020490 3.183377 5.894426 5.230390 5.565088 6.453059 7.383315 6.453735 2.724955 1.743003 6.073902 4.221310 3.937065 3.510718 0.000000 3.191040 8.119925 5.506864 5.970040 6.222999 3.286102 2.327112 5.558011 3.591904 7.434014 6.658069 4.689726 5.039285 5.143519 4.948638 3.537074 6.618248 5.871630 6.381731 7.110721 8.010548 7.178478 3.286237 2.324505 6.782091 5.072509 4.837613 4.313348 0.965460 0.000000 1.729804 7.428272 4.411325 4.914383 5.365376 3.230403 2.308603 4.486855 3.593103 6.845155 5.960409 3.652420 3.960489 4.250624 3.812257 3.578178 6.403241 5.835762 5.931188 7.015881 7.967779 6.900642 3.166023 2.257102 6.616364 4.039875 3.599684 3.499798 0.987809 1.563407 0.000000 5.880342 3.575812 7.530017 5.486723 5.868878 4.645282 4.822058 4.510385 5.459734 3.670110 3.128678 6.876403 6.296708 2.768322 2.980463 4.855075 2.525589 2.998340 1.487465 3.927345 4.694488 3.666299 4.054266 4.453106 2.924292 2.787957 2.917150 3.034536 5.376278 6.293993 5.495401 0.000000 5.371855 3.117118 7.373378 5.719272 6.200909 3.864380 4.125792 4.754810 4.611293 3.031985 2.328060 6.730344 6.271523 1.788882 2.118276 4.965054 2.902523 3.266093 1.976978 3.670146 4.516357 3.258969 4.072398 4.254127 3.027858 3.003560 2.834899 3.171361 4.878170 5.811052 4.975813 0.985574 0.000000 5.281241 4.485291 6.666101 4.514139 4.886856 4.743119 4.716581 3.536006 5.592337 4.523628 3.866370 6.006796 5.378507 3.065316 2.998803 4.172196 3.032232 3.247985 2.052122 4.717473 5.528427 4.525196 3.449236 3.903442 3.609758 1.829462 2.113280 2.168071 4.949289 5.863537 4.988295 0.982769 1.542418 0.000000 6.820472 5.341768 9.426974 8.422749 8.617063 2.774794 3.290361 7.561261 3.330383 4.579530 4.424298 8.562085 8.436005 4.329610 5.053699 5.214703 3.647175 3.127116 4.066025 2.858449 3.507131 3.377591 4.475722 4.338046 3.175051 6.045899 6.057252 5.394020 4.551972 4.924214 5.367545 4.921845 4.502031 5.260114 0.000000 7.200969 4.537126 9.795560 8.597819 8.826694 3.144371 3.803043 7.685568 3.702916 3.820304 3.811389 8.956945 8.757007 4.070595 4.903618 5.675297 3.129987 2.873436 3.579445 1.891341 2.548467 2.461614 4.873119 4.843940 2.455342 6.053728 6.064020 5.523325 5.161447 5.653423 5.888403 4.494275 4.097059 4.995736 0.975914 0.000000 5.968518 5.156840 8.707908 7.932106 8.209390 1.797566 2.374683 7.091380 2.376491 4.337557 4.013556 7.874694 7.811375 3.651810 4.314807 4.964325 3.952522 3.462410 4.128927 3.223932 4.002173 3.479538 4.162713 3.851592 3.538921 5.606991 5.486109 4.980061 3.797126 4.221137 4.556595 4.700325 4.132682 4.969511 0.980550 1.547733 0.000000 6.571744 6.158547 8.394386 6.729718 6.680500 4.144619 4.107067 5.902868 5.040535 5.720590 5.388364 7.469662 7.114575 4.885108 5.309648 3.272536 2.541899 1.509050 3.014002 3.925672 4.604218 4.531205 2.759839 3.225621 2.929751 4.593233 5.033417 3.831587 4.451829 4.904772 5.212344 4.071147 4.172580 4.059582 2.751404 2.989585 3.084921 0.000000 6.513177 5.861285 8.656603 7.270457 7.313731 3.474528 3.577746 6.430137 4.303298 5.297315 5.003302 7.740583 7.484366 4.587394 5.119054 3.804754 2.814360 1.915543 3.294567 3.458136 4.158023 4.070129 3.181557 3.370608 2.862676 5.034191 5.305579 4.280049 4.235252 4.652196 5.061530 4.306892 4.195690 4.422056 1.781392 2.161684 2.179526 0.986996 0.000000 5.711495 6.348069 7.425615 5.840523 5.803443 3.885160 3.642045 5.045744 4.812546 5.911503 5.424805 6.495634 6.151482 4.603562 4.860836 2.331018 2.992286 2.031264 3.150839 4.513457 5.293434 4.961886 1.777273 2.295083 3.490419 3.847818 4.290967 2.999204 3.685784 4.175155 4.391102 3.887284 3.959752 3.660842 3.201160 3.539571 3.247930 0.984100 1.571456 0.000000 2.727906 5.608643 4.653820 4.208180 5.037235 4.302904 4.029816 3.579045 4.742416 5.396267 4.426876 4.255607 4.050269 2.774325 1.810124 5.061131 5.897622 5.871044 5.001767 6.601097 7.519919 6.114810 4.392415 4.105257 6.128725 2.789045 1.807406 3.173432 3.984640 4.870940 3.402043 3.810004 3.289334 3.364292 6.391724 6.394731 5.626692 6.113289 6.118248 5.426989 0.000000 1.754735 6.380917 3.986848 4.123078 4.937846 4.207128 3.750614 3.631330 4.571455 6.062103 5.082915 3.572626 3.564976 3.324978 2.415375 4.848933 6.419292 6.246335 5.600730 7.101674 8.046409 6.680794 4.269966 3.811208 6.656263 3.143573 2.227579 3.319063 3.410701 4.210035 2.668341 4.551839 4.015948 4.034333 6.496936 6.642663 5.673795 6.255322 6.227230 5.489347 0.985120 0.000000 0.965480 8.345560 3.441458 5.135148 5.824313 4.864037 4.151449 4.987856 4.929011 7.857486 6.903811 3.164072 3.779436 5.147053 4.401434 5.498765 8.184514 7.790616 7.520122 8.687652 9.641444 8.359048 5.170531 4.404216 8.377993 5.006581 4.283431 4.873001 3.276392 3.581019 2.315592 6.698213 6.118414 6.152696 7.396043 7.800451 6.497068 7.387444 7.250888 6.553323 3.331375 2.358464 0.000000 3.217218 5.940932 4.691540 4.379196 5.285270 5.176568 4.942399 3.872686 5.540873 5.837726 4.895031 4.481461 4.262636 3.416261 2.451321 5.884504 6.613627 6.676687 5.663123 7.302010 8.189660 6.739184 5.268030 5.019349 6.846703 3.347033 2.401122 3.907094 4.874395 5.724797 4.206869 4.342953 3.884088 3.918334 7.292196 7.241205 6.528077 7.011850 7.041499 6.334260 0.965153 1.560455 3.663822 0.000000 0.991251 8.451503 2.242312 3.648963 4.287567 5.246143 4.441887 3.605514 5.579668 8.062444 7.098144 1.715538 2.240332 5.292289 4.502568 4.471067 7.679769 7.251480 6.995131 8.647814 9.613153 8.408888 4.307475 3.731725 8.054938 3.987248 3.453348 3.863480 3.204261 3.600139 2.281209 6.178652 5.808608 5.457153 7.433091 7.824848 6.640900 6.842915 6.914227 5.920786 3.138544 2.246305 1.566927 3.517224 0.000000 4.361662 3.821610 7.155247 6.482298 7.042739 1.782838 2.253087 5.631302 2.323184 3.161527 2.306656 6.498610 6.383885 0.982725 1.561044 5.103168 4.250483 4.194586 3.721398 3.938440 4.859908 3.498015 4.159511 3.794246 4.021947 4.105905 3.581434 3.915832 3.544359 4.382823 3.698190 3.298425 2.372907 3.513595 3.611957 3.522587 2.824546 4.445931 4.014594 4.161888 3.137971 3.425365 4.880726 3.918661 5.118097 0.000000 H31O15(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.2837,1.324,1.4629;-3.692,-2.0581,2.4539;6.0224,.0816,.3905;4.2354,-1.9785,-1.198;4.3415,-1.9845,-2.1573;-1.0559,2.2221,1.0797;-.1693,2.3852,.6805;3.2636,-1.935,-1.0449;-1.1421,2.8568,1.8022;-3.6045,-1.0979,2.4035;-2.6403,-.9316,2.3554;5.2417,.3343,-.1178;4.9049,-.5057,-.5107;-.9563,-.3871,1.9907;-.0045,-.5613,2.1472;1.5159,.7226,-2.7627;-2.7902,-1.387,-1.6669;-2.3452,-.5793,-2.1401;-2.0801,-1.7887,-1.0216;-4.4661,-.2498,-.0264;-5.4118,-.4126,-.1339;-4.223,-.5692,.8797;.9148,.5875,-2.0189;1.1174,1.3108,-1.3794;-3.5087,-.9957,-1.0718;1.5485,-1.7206,-.616;1.6576,-1.4388,.319;1.3465,-.8959,-1.1119;1.387,2.4663,-.1025;1.6574,3.3459,-.3945;2.1155,2.1284,.4726;-1.1121,-2.2929,-.011;-1.1439,-1.6237,.7118;-.1909,-2.2184,-.3452;-3.1002,2.1408,-.7947;-3.645,1.3876,-.4974;-2.4025,2.2257,-.1111;-1.756,.6891,-2.7068;-2.1786,1.3282,-2.0846;-.7979,.6915,-2.4819;1.7744,-.8757,2.0324;2.3546,-.0845,1.9444;3.6712,1.8596,2.1666;2.2161,-1.4673,2.654;4.0404,.988,.9179;-1.0021,.5415,1.6723; 0.4054182 0.1791582 0.1783636 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= 516 RedAO= T EigKep= 1.32D-04 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 523 523 523 523 523 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.67253129369 -1147.67253129 1 1.143717112851e+03 -5.583139201968e+03 1.846729197920e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324046064 LenY= 11323763572 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. PT14205.700S Tue Nov 5 17:44:00 2024 -19.17029 -19.13904 -19.13683 -19.13534 -19.13450 -19.13332 -19.13286 -19.12998 -19.12808 -19.12612 -19.12516 -19.12428 -19.12181 -19.12061 -19.11533 -1.07610 -1.03741 -1.02991 -1.02886 -1.02641 -1.02497 -1.01956 -1.01887 -1.01518 -1.01224 -1.00841 -1.00552 -1.00148 -0.99707 -0.99590 -0.56842 -0.56697 -0.55127 -0.54783 -0.54640 -0.54334 -0.54261 -0.54024 -0.53861 -0.53753 -0.53472 -0.53388 -0.53246 -0.53046 -0.52758 -0.52288 -0.44758 -0.44295 -0.43765 -0.43044 -0.42734 -0.42396 -0.41345 -0.40803 -0.40531 -0.40118 -0.39445 -0.39099 -0.38692 -0.38230 -0.37199 -0.34230 -0.33641 -0.33543 -0.33416 -0.33185 -0.33092 -0.33062 -0.32975 -0.32820 -0.32616 -0.32517 -0.32032 -0.32023 -0.31627 -0.00581 0.01777 0.03388 0.03631 0.04782 0.05866 0.06018 0.07507 0.07749 0.08473 0.09077 0.09929 0.10387 0.10965 0.11263 0.11743 0.12028 0.12573 0.13127 0.13427 0.13656 0.14280 0.15037 0.15169 0.15577 0.15902 0.16297 0.16687 0.17243 0.17417 0.17771 0.18291 0.18511 0.19021 0.19516 0.19910 0.20078 0.20393 0.20730 0.21714 0.21866 0.22259 0.22369 0.23347 0.23482 0.23810 0.24194 0.24501 0.24889 0.25357 0.25678 0.25929 0.26625 0.26637 0.27127 0.27308 0.27585 0.27826 0.27919 0.28808 0.28965 0.29205 0.29325 0.29783 0.29987 0.30201 0.30798 0.30888 0.31433 0.31927 0.32212 0.32913 0.33349 0.35536 0.36193 0.37118 0.37995 0.39140 0.39885 0.41356 0.42448 0.44119 0.45123 0.45608 0.45834 0.46670 0.47062 0.48491 0.49256 0.50107 0.50706 0.51347 0.51923 0.52695 0.52860 0.53629 0.54701 0.55347 0.55723 0.57098 0.57306 0.58269 0.59005 0.59122 0.60165 0.60362 0.61133 0.61690 0.62444 0.63367 0.63483 0.64008 0.65069 0.65803 0.66257 0.67117 0.67850 0.68275 0.69189 0.70314 0.71395 0.73619 0.92787 0.94013 0.95777 0.96515 0.96722 0.97205 0.97920 0.98899 0.99145 0.99599 0.99737 1.00769 1.01121 1.02190 1.02656 1.03561 1.04310 1.04848 1.05181 1.05843 1.05983 1.06431 1.06641 1.07507 1.07661 1.08232 1.09259 1.09347 1.09964 1.10481 1.10896 1.11610 1.11865 1.12449 1.12946 1.13402 1.13826 1.14579 1.14963 1.16422 1.16980 1.17540 1.18948 1.19521 1.20776 1.22001 1.23021 1.23228 1.24967 1.25664 1.27036 1.27266 1.28788 1.29343 1.30417 1.30795 1.31297 1.31608 1.32011 1.32529 1.33239 1.34076 1.36085 1.36377 1.36769 1.37360 1.37620 1.38123 1.38896 1.39344 1.40215 1.40523 1.41806 1.42918 1.43740 1.44149 1.45742 1.47077 1.47982 1.48823 1.49656 1.50220 1.52516 1.52799 1.55060 1.55749 1.56780 1.58108 1.58320 1.58882 1.59241 1.60184 1.61403 1.62240 1.62720 1.63182 1.63629 1.64999 1.65316 1.65795 1.66899 1.67231 1.68047 1.68691 1.70115 1.70922 1.72171 1.73602 1.73900 1.74555 1.75528 1.75751 1.77248 1.78340 1.81078 1.82049 1.82546 1.84041 1.85147 1.86914 1.89959 2.01887 2.02027 2.02292 2.03025 2.04087 2.04374 2.04775 2.05061 2.06002 2.18150 2.23130 2.24869 2.26199 2.27166 2.28178 2.29480 2.30345 2.31178 2.31806 2.32608 2.33684 2.34719 2.35595 2.37283 2.39300 2.40313 2.43230 2.43642 2.44507 2.49289 2.51614 2.56174 2.56650 2.58272 2.59534 2.59964 2.60377 2.61058 2.61937 2.63244 2.63653 2.69515 2.69672 2.70729 2.72028 2.72790 2.73155 2.73673 2.74432 2.75181 2.76261 2.78098 2.78354 2.78899 2.79792 2.81986 2.82455 2.86366 2.87635 2.88566 2.89623 2.91811 2.92854 3.07088 3.07713 3.07824 3.08244 3.08630 3.09365 3.09714 3.10294 3.10679 3.11588 3.12266 3.12541 3.12696 3.13257 3.13844 3.14179 3.14599 3.15041 3.15513 3.16067 3.16496 3.16512 3.16987 3.17618 3.18233 3.18532 3.19015 3.19926 3.27811 3.28479 3.29326 3.29905 3.30701 3.31217 3.31347 3.31928 3.31980 3.32590 3.32938 3.33606 3.33907 3.34389 3.35504 3.38877 3.49611 3.66947 3.67935 3.69258 3.70608 3.71390 3.71631 3.72043 3.72790 3.73515 3.74865 3.75162 3.75914 3.77564 3.80611 3.87480 3.89710 3.90663 3.90750 3.91178 3.91626 3.92340 3.92487 3.92702 3.93540 3.94247 3.94842 3.95733 3.96477 3.97988 3.99118 4.97394 4.98946 5.00092 5.00452 5.00782 5.01068 5.04325 5.04881 5.05738 5.06593 5.07585 5.09173 5.11717 5.20063 5.25319 5.37043 5.38427 5.39721 5.40653 5.40939 5.41532 5.44135 5.46654 5.47178 5.47886 5.49246 5.49720 5.52713 5.54124 5.63753 5.65511 5.65723 5.65995 5.66258 5.67146 5.67944 5.68487 5.69546 5.71212 5.72028 5.73955 5.75414 5.75865 5.77629 5.78436 49.87487 49.87789 49.88233 49.88671 49.90510 49.91671 49.92114 49.92680 49.93063 49.93328 49.94089 49.95167 49.95896 49.97108 49.98143 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H -0.758645 0.303405 0.320479 -0.748876 0.317245 -0.770755 0.433271 0.433759 0.343253 -0.687590 0.390171 -0.746838 0.429822 -0.803880 0.423344 0.336510 -0.656705 0.484379 0.512865 -0.786283 0.353461 0.448098 -0.749073 0.434831 0.466846 -0.846440 0.423238 0.428719 -0.762126 0.345681 0.432352 -0.762822 0.373068 0.406338 -0.758428 0.381272 0.396611 -0.769939 0.384874 0.411045 -0.750886 0.408265 0.342247 0.344698 0.443391 0.405747 1.00000 6.9619 3.9153 4.9714 9.4081 -44.0884 -88.5291 -87.1062 26.1920 4.1395 5.3615 29.1528 -15.2879 -13.8650 26.1920 4.1395 5.3615 17.7985 87.1205 22.8800 33.8379 -43.9216 62.6845 118.9109 -6.9457 54.3126 10.0924 -3215.0583 -1382.6389 -1473.0416 383.1296 336.8528 260.0091 27.6813 -36.6962 45.4864 -1116.0020 -935.2018 -371.4504 83.7726 -78.1502 13.3942 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 14H2OH3OCONF157 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.6725313 RMSD=1.819e-09 Dipole=-1.720495,-1.2830392,3.0156817 Quadrupole=-2.0016084,2.3553593,-0.353751,20.7386664,-13.2523774,-12.1086819 PG=C01 [X(H31O15)] 0 -2.3009723226 -1.602277168 2.6272348441 0 2.2129193962 4.3426599234 0.3111721487 0 -5.278283663 -2.3642762568 1.7617230757 0 -4.6498224634 -0.8984286075 -0.9617087701 0 -4.7260413713 -1.4331251812 -1.7616136192 0 1.9522170991 -0.6678190171 1.7200069544 0 1.2576225818 -1.3646999927 1.6568986606 0 -3.7771091887 -0.4477483144 -1.0332207284 0 2.3140678007 -0.7343769143 2.6126930479 0 2.5925166038 3.5612828649 0.7324907274 0 1.8238929567 3.0109565717 0.9893762922 0 -4.460716775 -2.4912324683 1.2644237161 0 -4.5545995757 -1.9249643648 0.4620157974 0 0.6077103748 1.7146560802 1.3152211413 0 -0.3157924614 1.5301232047 1.5867245708 0 -0.9425155377 -2.5975730895 -1.6747273842 0 1.823538653 1.3383821882 -2.6999491588 0 1.8249490284 0.3043065758 -2.6292965205 0 0.9946030717 1.6768672041 -2.1705386438 0 3.8037677508 2.0304320843 -1.1530382094 0 4.5610425068 2.490162523 -1.5372611817 0 3.4193463877 2.636110227 -0.4693361379 0 -0.4931052391 -1.8625823449 -1.2381239743 0 -0.341498006 -2.1583737727 -0.3092466499 0 2.6290437781 1.6512418371 -2.1739905891 0 -2.1749657099 0.3262143591 -0.959844691 0 -2.156731294 0.5523756247 -0.0038807485 0 -1.5956078704 -0.4632150682 -1.0491758456 0 -0.0572506888 -2.4767522711 1.380693345 0 0.1281608842 -3.3985425174 1.5998702948 0 -0.8706977621 -2.2298162694 1.8837767567 0 -0.1175566474 2.1734873958 -1.3167117696 0 0.2128076148 2.0586088001 -0.3952894135 0 -0.8859621126 1.5621381056 -1.3572014274 0 3.7517866144 -0.7241762052 -0.3913561885 0 3.8677220543 0.2197811404 -0.6102448674 0 3.1637662196 -0.7250948366 0.3933152167 0 1.9199121023 -1.1829949433 -2.39234251 0 2.5820625107 -1.1646383756 -1.6606456755 0 1.0732274945 -1.4671635275 -1.9790322189 0 -2.0281037396 0.9665263352 1.7507275024 0 -2.1615406836 0.0873340314 2.1746102441 0 -2.4026170351 -1.8012846408 3.5664982603 0 -2.7104657248 1.5466420932 2.1104043408 0 -3.114992603 -1.9465785487 2.1784522182 0 1.0951715286 0.8740415217 1.4618381004 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(H31O15)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.301,-1.6023,2.6272;2.2129,4.3427,.3112;-5.2783,-2.3643,1.7617;-4.6498,-.8984,-.9617;-4.726,-1.4331,-1.7616;1.9522,-.6678,1.72;1.2576,-1.3647,1.6569;-3.7771,-.4477,-1.0332;2.3141,-.7344,2.6127;2.5925,3.5613,.7325;1.8239,3.011,.9894;-4.4607,-2.4912,1.2644;-4.5546,-1.925,.462;.6077,1.7147,1.3152;-.3158,1.5301,1.5867;-.9425,-2.5976,-1.6747;1.8235,1.3384,-2.6999;1.8249,.3043,-2.6293;.9946,1.6769,-2.1705;3.8038,2.0304,-1.153;4.561,2.4902,-1.5373;3.4193,2.6361,-.4693;-.4931,-1.8626,-1.2381;-.3415,-2.1584,-.3092;2.629,1.6512,-2.174;-2.175,.3262,-.9598;-2.1567,.5524,-.0039;-1.5956,-.4632,-1.0492;-.0573,-2.4768,1.3807;.1282,-3.3985,1.5999;-.8707,-2.2298,1.8838;-.1176,2.1735,-1.3167;.2128,2.0586,-.3953;-.886,1.5621,-1.3572;3.7518,-.7242,-.3914;3.8677,.2198,-.6102;3.1638,-.7251,.3933;1.9199,-1.183,-2.3923;2.5821,-1.1646,-1.6606;1.0732,-1.4672,-1.979;-2.0281,.9665,1.7507;-2.1615,.0873,2.1746;-2.4026,-1.8013,3.5665;-2.7105,1.5466,2.1104;-3.115,-1.9466,2.1785;1.0952,.874,1.4618; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF157/opt-b3lyp.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 14H2OH3O CONF157 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 954 A 864 A 864 1211 954 75 75 1445.0515527764 46 46 46 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) -0.0480378536 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 7.815475 0.000000 3.192826 10.158997 0.000000 4.346610 8.728486 3.156066 0.000000 5.017127 9.263116 3.685908 0.965172 0.000000 4.448134 5.211303 7.426968 7.129636 7.570106 0.000000 3.696159 5.941172 6.612731 6.478613 6.891672 0.985945 0.000000 4.112281 7.786902 3.706523 0.984812 1.549837 6.360336 5.781528 0.000000 4.695962 5.575261 7.811819 7.829370 8.317809 0.965533 1.557860 7.104736 0.000000 7.361973 0.965481 9.905608 8.672417 9.204671 4.389815 5.186693 7.730602 4.697381 0.000000 6.401486 1.544259 8.940389 7.810187 8.379705 3.752823 4.462356 6.886564 4.111320 0.979608 0.000000 2.704069 9.599385 0.965319 2.743802 3.216658 6.682673 5.841448 3.149971 7.127558 9.309350 8.357395 0.000000 3.141836 9.225247 1.551113 1.757793 2.283818 6.745489 5.960165 2.241069 7.295307 9.014063 8.082487 0.986576 0.000000 4.602593 3.239014 7.175094 6.297164 6.915515 2.765454 3.165685 5.423819 3.254666 2.772916 1.807116 6.586428 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AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.2837,1.324,1.4629;-3.692,-2.0581,2.4539;6.0224,.0816,.3905;4.2354,-1.9785,-1.198;4.3415,-1.9845,-2.1573;-1.0559,2.2221,1.0797;-.1693,2.3852,.6805;3.2636,-1.935,-1.0449;-1.1421,2.8568,1.8022;-3.6045,-1.0979,2.4035;-2.6403,-.9316,2.3554;5.2417,.3343,-.1178;4.9049,-.5057,-.5107;-.9563,-.3871,1.9907;-.0045,-.5613,2.1472;1.5159,.7226,-2.7627;-2.7902,-1.387,-1.6669;-2.3452,-.5793,-2.1401;-2.0801,-1.7887,-1.0216;-4.4661,-.2498,-.0264;-5.4118,-.4126,-.1339;-4.223,-.5692,.8797;.9148,.5875,-2.0189;1.1174,1.3108,-1.3794;-3.5087,-.9957,-1.0718;1.5485,-1.7206,-.616;1.6576,-1.4388,.319;1.3465,-.8959,-1.1119;1.387,2.4663,-.1025;1.6574,3.3459,-.3945;2.1155,2.1284,.4726;-1.1121,-2.2929,-.011;-1.1439,-1.6237,.7118;-.1909,-2.2184,-.3452;-3.1002,2.1408,-.7947;-3.645,1.3876,-.4974;-2.4025,2.2257,-.1111;-1.756,.6891,-2.7068;-2.1786,1.3282,-2.0846;-.7979,.6915,-2.4819;1.7744,-.8757,2.0324;2.3546,-.0845,1.9444;3.6712,1.8596,2.1666;2.2161,-1.4673,2.654;4.0404,.988,.9179;-1.0021,.5415,1.6723; 0.4054182 0.1791582 0.1783636 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= 864 RedAO= T EigKep= 7.69D-05 NBF= 864 NBsUse= 864 1.00D-06 EigRej= -1.00D+00 NBFU= 864 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= 919 919 919 919 919 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.68463561115 -1147.71240636972 -0.027770758567 -1147.71250670227 -0.000100332554 -1147.71252589736 -0.000019195083 -1147.71253533564 -0.000009438284 -1147.71253541319 -0.000000077551 -1147.71253544083 -0.000000027637 -1147.71253544098 -0.000000000148 -1147.71253544 8 1.143617226609e+03 -5.583407446319e+03 1.847057324366e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322783408 LenY= 11321872338 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. PT3757.400S Tue Nov 5 17:51:52 2024 -19.16991 -19.13874 -19.13661 -19.13506 -19.13424 -19.13310 -19.13265 -19.12987 -19.12786 -19.12589 -19.12501 -19.12412 -19.12168 -19.12057 -19.11539 -1.07513 -1.03670 -1.02911 -1.02807 -1.02556 -1.02416 -1.01866 -1.01798 -1.01428 -1.01129 -1.00748 -1.00460 -1.00054 -0.99607 -0.99495 -0.56746 -0.56596 -0.55041 -0.54690 -0.54551 -0.54245 -0.54180 -0.53938 -0.53775 -0.53653 -0.53368 -0.53285 -0.53147 -0.52942 -0.52667 -0.52192 -0.44754 -0.44298 -0.43762 -0.43050 -0.42735 -0.42405 -0.41361 -0.40823 -0.40538 -0.40128 -0.39455 -0.39109 -0.38705 -0.38252 -0.37210 -0.34257 -0.33660 -0.33562 -0.33437 -0.33210 -0.33118 -0.33081 -0.32998 -0.32832 -0.32642 -0.32536 -0.32062 -0.32037 -0.31660 -0.00681 0.01655 0.03226 0.03471 0.04648 0.05688 0.05858 0.07356 0.07599 0.08339 0.08920 0.09818 0.10304 0.10870 0.11081 0.11597 0.11905 0.12443 0.12997 0.13301 0.13544 0.14104 0.14873 0.14987 0.15385 0.15633 0.16120 0.16494 0.17003 0.17248 0.17571 0.18069 0.18244 0.18776 0.19176 0.19677 0.19721 0.19942 0.20373 0.21358 0.21547 0.21856 0.22034 0.22800 0.23119 0.23316 0.23593 0.24167 0.24508 0.24933 0.25194 0.25491 0.26082 0.26241 0.26838 0.27083 0.27186 0.27472 0.27650 0.28400 0.28600 0.28711 0.28912 0.29418 0.29643 0.29761 0.30303 0.30548 0.30944 0.31276 0.31735 0.31969 0.32347 0.34770 0.35427 0.36339 0.36954 0.37183 0.37903 0.39979 0.40739 0.41666 0.42886 0.43383 0.44305 0.44928 0.45534 0.46237 0.47082 0.47250 0.48043 0.48450 0.49138 0.49699 0.50558 0.50677 0.50990 0.51795 0.52050 0.52658 0.53300 0.53761 0.54829 0.55196 0.55532 0.55943 0.56344 0.56481 0.57080 0.57276 0.57447 0.57848 0.58849 0.59078 0.59466 0.59838 0.60185 0.61186 0.61611 0.62200 0.62706 0.63063 0.63623 0.64509 0.64662 0.66015 0.66716 0.67052 0.67911 0.68577 0.68747 0.69564 0.71112 0.71976 0.73022 0.73283 0.74081 0.75422 0.75893 0.76620 0.77064 0.77406 0.77568 0.79674 0.79766 0.80204 0.81048 0.81214 0.81920 0.82794 0.82973 0.83518 0.83991 0.84801 0.85011 0.85667 0.85931 0.86356 0.86808 0.87360 0.87765 0.88300 0.88512 0.89180 0.89362 0.89738 0.90338 0.90813 0.91360 0.91391 0.92141 0.92600 0.92765 0.93280 0.93817 0.94053 0.94801 0.95290 0.95858 0.95986 0.96728 0.96865 0.97433 0.97571 0.98913 0.99896 1.00267 1.00578 1.00664 1.01046 1.01723 1.02093 1.02446 1.02708 1.03157 1.03822 1.04370 1.04730 1.05218 1.05887 1.05941 1.06793 1.06994 1.07535 1.07978 1.08521 1.09024 1.09195 1.09846 1.10314 1.10991 1.11333 1.11711 1.12059 1.12424 1.13136 1.13637 1.13726 1.14217 1.14698 1.15443 1.15573 1.16098 1.16224 1.16957 1.17156 1.18001 1.18141 1.19132 1.19976 1.20408 1.21145 1.22139 1.22442 1.23122 1.23349 1.24176 1.24458 1.25795 1.26126 1.26473 1.28462 1.28684 1.28959 1.29408 1.30026 1.30387 1.30874 1.32185 1.32233 1.32724 1.34369 1.34941 1.35863 1.36234 1.36495 1.37447 1.38620 1.39479 1.39628 1.40439 1.40593 1.41056 1.41833 1.42108 1.42550 1.43903 1.44338 1.44518 1.46187 1.47201 1.49124 1.50010 1.50178 1.52008 1.52512 1.53126 1.54671 1.55486 1.55739 1.56145 1.56435 1.57158 1.57556 1.58353 1.58420 1.58850 1.59414 1.59913 1.61384 1.61977 1.62789 1.63420 1.63816 1.64400 1.65054 1.66230 1.67106 1.69052 1.69683 1.72125 1.72609 1.73050 1.74940 1.76160 1.78013 1.79214 1.80105 1.81070 1.82882 1.83532 1.84462 1.85124 1.85944 1.88557 1.89413 1.91181 1.91934 1.93318 1.96322 1.97428 1.98871 2.00824 2.04603 2.06607 2.08260 2.10709 2.12946 2.14669 2.15577 2.18465 2.19633 2.20838 2.21559 2.22103 2.23469 2.24460 2.25867 2.26491 2.27484 2.28146 2.30510 2.31742 2.32549 2.33039 2.34081 2.34203 2.37986 2.41622 2.46033 2.70210 2.71002 2.73276 2.73678 2.74729 2.75331 2.76769 2.78521 2.79488 2.80583 2.81366 2.81836 2.82834 2.84180 2.84764 2.85700 2.86820 2.87487 2.87952 2.89110 2.90348 2.92040 2.92174 2.94243 2.94895 2.96901 2.97198 3.00698 3.02331 3.02500 3.06059 3.10437 3.11570 3.12311 3.13652 3.14487 3.14954 3.16246 3.16825 3.17477 3.19660 3.21240 3.22552 3.23321 3.24004 3.24467 3.25515 3.26458 3.27399 3.28402 3.29221 3.30089 3.30633 3.31284 3.32205 3.32715 3.33170 3.33676 3.34155 3.34962 3.35149 3.35900 3.36665 3.37313 3.38294 3.38572 3.40264 3.41033 3.41515 3.42153 3.42968 3.43250 3.43353 3.43955 3.44686 3.45027 3.45727 3.46364 3.46937 3.47913 3.48388 3.48643 3.49177 3.49617 3.50161 3.50315 3.51454 3.52655 3.53061 3.53310 3.54886 3.55411 3.55917 3.57186 3.58026 3.58288 3.59238 3.60089 3.60859 3.61373 3.62376 3.63522 3.64668 3.66913 3.68767 3.77593 3.79488 3.80417 3.81502 3.82980 3.84946 3.85620 3.88058 3.89194 3.90730 3.93652 3.95638 3.98162 3.99516 4.00729 4.00942 4.01282 4.01688 4.02288 4.02911 4.03560 4.04118 4.04277 4.04936 4.06425 4.07420 4.08635 4.12132 4.13008 4.13472 4.14482 4.15822 4.16231 4.16535 4.18125 4.18896 4.20085 4.20259 4.22572 4.23889 4.24183 4.25199 4.25398 4.27422 4.28656 4.30045 4.31019 4.32507 4.33567 4.34389 4.34819 4.34944 4.36219 4.36801 4.38361 4.39391 4.39902 4.42056 4.42835 4.43568 4.45725 4.46933 4.49200 4.62920 4.63471 4.64116 4.64359 4.64945 4.65392 4.65533 4.65786 4.66213 4.67573 4.75079 4.75992 4.76724 4.79567 4.80476 4.83510 4.83811 4.84162 4.85076 4.85474 4.86140 4.88568 4.89027 4.89196 4.89796 4.90277 4.90875 4.91227 4.92685 4.94604 4.97872 5.02035 5.03124 5.05045 5.05671 5.06225 5.07949 5.09068 5.11538 5.11836 5.14231 5.15086 5.15925 5.16175 5.17142 5.17902 5.21017 5.21099 5.21573 5.21847 5.22929 5.23943 5.25134 5.26134 5.26780 5.27255 5.27786 5.28156 5.28657 5.29271 5.29402 5.30367 5.30741 5.31723 5.32221 5.33388 5.34307 5.34744 5.35097 5.35909 5.36321 5.37072 5.37265 5.37943 5.39269 5.39332 5.40089 5.40850 5.40962 5.41505 5.41810 5.42861 5.43461 5.44179 5.44507 5.44962 5.45141 5.45583 5.45947 5.46081 5.47448 5.47910 5.48598 5.48959 5.50346 5.53104 5.53940 5.54481 5.54792 5.55435 5.55648 5.56514 5.56947 5.57105 5.57520 5.57777 5.58144 5.58216 5.58610 5.58705 5.58921 5.59469 5.59728 5.60387 5.60805 5.60946 5.61032 5.63069 5.64024 5.64327 5.66128 5.67138 5.68040 5.68561 5.70220 5.71281 5.71525 5.72589 5.72896 5.73235 5.74670 5.75146 5.76897 5.77092 5.77456 5.79824 5.79992 5.85255 5.87095 5.89200 5.90211 5.91851 5.93678 5.94658 5.96688 5.97330 5.98156 6.00841 6.01334 6.02270 6.72898 6.78677 6.93157 6.93556 6.94218 6.95204 6.96824 6.97045 6.97551 6.98008 6.98303 6.98880 6.99072 6.99685 7.00419 7.01184 7.01817 7.02184 7.03118 7.03806 7.05020 7.06245 7.06825 7.08061 7.08554 7.10022 7.11661 7.12641 7.15022 7.15230 7.19608 14.37432 14.38024 14.38723 14.38765 14.38923 14.39063 14.39293 14.39657 14.39846 14.39999 14.40305 14.40415 14.40595 14.40744 14.41076 14.41411 14.41538 14.41911 14.42303 14.42621 14.42978 14.43512 14.43656 14.43960 14.44298 14.44438 14.44549 14.45108 14.45347 14.45629 14.45825 14.46452 14.46566 14.47204 14.47467 14.48001 14.48270 14.48799 14.50001 14.50506 14.51502 14.51997 14.53448 14.53861 14.59388 14.65634 14.66422 14.66749 14.67014 14.67318 14.67410 14.67667 14.67927 14.68400 14.69235 14.70536 14.71477 14.72451 14.80742 14.84147 14.89892 15.04088 15.04230 15.04475 15.04909 15.05566 15.05876 15.06039 15.06143 15.06278 15.06622 15.06795 15.07173 15.08409 15.11675 50.00494 50.00965 50.01505 50.02005 50.02073 50.02971 50.03550 50.04609 50.06133 50.06615 50.07210 50.08410 50.09730 50.12424 50.13419 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H -0.802513 0.286269 0.303153 -0.808795 0.295952 -0.828488 0.512171 0.510092 0.307601 -0.736231 0.439354 -0.807596 0.500410 -0.892841 0.430917 0.304634 -0.861725 0.619102 0.650071 -0.802051 0.305393 0.511625 -0.823787 0.521555 0.557314 -0.949804 0.483904 0.492349 -0.829555 0.305271 0.517658 -0.905999 0.475560 0.415575 -0.867150 0.412409 0.463403 -0.934186 0.450387 0.481176 -0.764269 0.471090 0.299468 0.300662 0.516009 0.474454 1.00000 6.5755 3.7795 4.7316 8.9392 -43.1610 -87.3824 -86.0093 25.6139 4.3052 5.2569 29.0233 -15.1982 -13.8251 25.6139 4.3052 5.2569 13.6371 84.3804 20.4350 32.8873 -42.8035 60.6345 113.9417 -6.7488 52.5107 9.9101 -3191.4547 -1369.4111 -1456.4864 374.5371 330.0176 252.3899 26.3860 -33.5601 44.7489 -1100.9722 -924.4520 -370.1982 80.7479 -73.6610 13.2626 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 14H2OH3O CONF157water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.7125354 RMSD=9.057e-09 Dipole=-1.6100823,-1.2285167,2.8753187 Quadrupole=-1.6962639,2.1235059,-0.427242,20.4058435,-13.214765,-11.9510437 PG=C01 [X(H31O15)] 0 -2.3009723226 -1.602277168 2.6272348441 0 2.2129193962 4.3426599234 0.3111721487 0 -5.278283663 -2.3642762568 1.7617230757 0 -4.6498224634 -0.8984286075 -0.9617087701 0 -4.7260413713 -1.4331251812 -1.7616136192 0 1.9522170991 -0.6678190171 1.7200069544 0 1.2576225818 -1.3646999927 1.6568986606 0 -3.7771091887 -0.4477483144 -1.0332207284 0 2.3140678007 -0.7343769143 2.6126930479 0 2.5925166038 3.5612828649 0.7324907274 0 1.8238929567 3.0109565717 0.9893762922 0 -4.460716775 -2.4912324683 1.2644237161 0 -4.5545995757 -1.9249643648 0.4620157974 0 0.6077103748 1.7146560802 1.3152211413 0 -0.3157924614 1.5301232047 1.5867245708 0 -0.9425155377 -2.5975730895 -1.6747273842 0 1.823538653 1.3383821882 -2.6999491588 0 1.8249490284 0.3043065758 -2.6292965205 0 0.9946030717 1.6768672041 -2.1705386438 0 3.8037677508 2.0304320843 -1.1530382094 0 4.5610425068 2.490162523 -1.5372611817 0 3.4193463877 2.636110227 -0.4693361379 0 -0.4931052391 -1.8625823449 -1.2381239743 0 -0.341498006 -2.1583737727 -0.3092466499 0 2.6290437781 1.6512418371 -2.1739905891 0 -2.1749657099 0.3262143591 -0.959844691 0 -2.156731294 0.5523756247 -0.0038807485 0 -1.5956078704 -0.4632150682 -1.0491758456 0 -0.0572506888 -2.4767522711 1.380693345 0 0.1281608842 -3.3985425174 1.5998702948 0 -0.8706977621 -2.2298162694 1.8837767567 0 -0.1175566474 2.1734873958 -1.3167117696 0 0.2128076148 2.0586088001 -0.3952894135 0 -0.8859621126 1.5621381056 -1.3572014274 0 3.7517866144 -0.7241762052 -0.3913561885 0 3.8677220543 0.2197811404 -0.6102448674 0 3.1637662196 -0.7250948366 0.3933152167 0 1.9199121023 -1.1829949433 -2.39234251 0 2.5820625107 -1.1646383756 -1.6606456755 0 1.0732274945 -1.4671635275 -1.9790322189 0 -2.0281037396 0.9665263352 1.7507275024 0 -2.1615406836 0.0873340314 2.1746102441 0 -2.4026170351 -1.8012846408 3.5664982603 0 -2.7104657248 1.5466420932 2.1104043408 0 -3.114992603 -1.9465785487 2.1784522182 0 1.0951715286 0.8740415217 1.4618381004