Gaussian 16 GINC-FUENTE LAMSABHI Optimization 14H2OH3O CONF324 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:-1.0877,-.6095,.834;1.0572,-.1635,3.0225;-.889,-2.0845,-.0169;2.954,-1.0093,-.0003;2.8859,-.9582,.9795;1.807,-3.6041,2.677;1.8231,-3.7045,1.6943;3.8552,-.7473,-.2149;2.5603,-4.1159,2.9884;.209,.3377,3.0515;-.0934,.3083,3.9646;-.7363,-2.8692,-.5912;-1.405,-3.5129,-.3347;-1.5748,3.4855,.6996;-1.9489,4.0709,1.3657;2.353,-2.811,-.1338;-.2163,.4101,-2.9531;-1.0728,1.0148,-2.8539;.2848,.4778,-2.0599;-.9593,-2.0077,-3.1371;-.2855,-2.4908,-3.6281;-.9089,-2.3619,-2.2169;1.8846,-3.6569,-.0259;.9575,-3.4415,-.2448;-.5179,-.569,-3.05;.7799,2.553,1.4777;.5746,1.8711,2.1472;.9651,2.0282,.6809;-1.2837,4.2822,-1.9141;-1.9771,4.9222,-2.103;-1.3669,4.1039,-.9538;.8708,.5843,-.6651;.1727,.1432,-.1254;1.6776,.0381,-.518;2.4835,-1.043,2.685;3.2222,-.8933,3.2841;2.2542,-2.0079,2.7656;-2.2245,1.8506,-2.649;-2.5822,1.5715,-1.7793;-1.8826,2.7624,-2.476;-2.8776,1.2505,-.0235;-3.7908,1.2534,.2813;-1.8136,.0104,.6041;-2.4738,2.0822,.3225;-.7439,-.3391,1.7114;-.6946,3.1833,1.0505; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6521577/Gau-3654777.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6521577/" chk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF324/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 CONF324 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 R52 1 1 1 1 2 2 3 4 4 4 4 5 6 6 6 7 10 10 10 12 12 12 14 14 14 14 16 17 17 17 18 19 20 20 20 23 26 26 26 29 29 29 32 32 35 35 38 38 39 41 41 41 3 33 43 45 10 35 12 5 8 16 34 35 7 9 37 23 11 27 45 13 22 24 15 31 44 46 23 18 19 25 38 32 21 22 25 24 27 28 46 30 31 40 33 34 36 37 39 40 41 42 43 44 1.7144 1.7538 0.9819 0.9803 0.9856 1.7094 0.9843 0.9836 0.9627 1.904 1.7303 1.7543 0.988 0.9625 1.66 1.722 0.9623 1.8173 1.7782 0.963 1.7118 1.8211 0.9625 1.7775 1.7087 0.9946 0.9729 1.053 1.0264 1.0291 1.4378 1.5166 0.9635 0.9873 1.5074 0.9766 0.9774 0.9719 1.6595 0.9624 0.9802 1.7275 0.9865 0.9854 0.9628 0.9951 0.9808 0.989 1.8092 0.9628 1.7504 0.9872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 3 3 3 33 33 43 5 5 5 8 8 16 7 7 9 2 2 2 11 11 27 3 3 3 13 13 22 15 15 15 31 31 44 18 18 19 21 21 22 7 7 16 27 27 28 30 30 31 19 19 33 2 2 2 5 5 36 18 18 39 39 39 39 42 42 43 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 20 20 20 23 23 23 26 26 26 29 29 29 32 32 32 35 35 35 35 35 35 38 38 38 41 41 41 41 41 41 33 43 45 43 45 45 8 16 34 16 34 34 9 37 37 11 27 45 27 45 45 13 22 24 22 24 24 31 44 46 44 46 46 19 25 25 22 25 25 16 24 24 28 46 46 31 40 40 33 34 34 5 36 37 36 37 37 39 40 40 42 43 44 43 44 44 90.8251 120.8375 129.8593 97.6 96.8408 107.1402 105.82 95.5788 102.4465 122.5067 117.3278 108.6019 104.7756 98.4162 106.4553 106.4211 103.9622 104.2109 124.1348 122.3537 93.0912 105.6505 107.5896 106.4922 112.3951 112.654 111.5662 118.527 116.5969 106.5314 98.1638 109.2988 107.0992 106.0997 108.4737 106.7245 105.0344 107.6557 105.8802 98.7418 101.3075 103.9107 103.0013 104.7542 99.4002 104.6043 105.7466 97.4234 101.4436 114.5021 104.4658 111.0095 115.9288 106.8962 114.9259 100.2798 106.0941 104.6583 106.4942 103.499 117.4924 111.988 97.1216 117.7191 105.935 102.8582 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 10 1 4 6 4 17 17 12 12 17 10 14 1 4 6 38 29 1 14 1 14 10 1 4 6 4 17 17 12 12 17 10 14 1 4 6 38 29 1 14 1 14 2 3 5 7 16 18 19 22 24 25 27 31 33 34 37 39 40 43 44 45 46 2 3 5 7 16 18 19 22 24 25 27 31 33 34 37 39 40 43 44 45 46 35 12 35 23 23 38 32 20 23 20 26 29 32 32 35 41 38 41 41 10 26 35 12 35 23 23 38 32 20 23 20 26 29 32 32 35 41 38 41 41 10 26 3 4 1 1 1 1 3 8 2 1 4 4 2 2 1 4 2 17 2 4 1 3 4 1 1 1 1 3 8 2 1 4 4 2 2 1 4 2 17 2 4 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 171.9308 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.8656 171.2473 175.3551 167.3532 177.6144 176.3453 175.8267 174.8013 177.9384 168.6897 174.1561 180.293 170.5146 174.3558 171.0277 172.0543 169.9814 178.7221 168.0993 175.2519 174.476 185.7909 173.3924 174.0411 187.7432 178.364 185.6936 182.2616 182.6094 180.3479 172.2909 171.4304 181.2651 183.7913 185.7645 169.2072 175.8451 185.2195 190.0888 171.4064 174.7079 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 3 3 3 33 33 33 43 43 43 33 33 33 43 43 43 45 45 45 3 3 43 43 45 45 3 3 3 33 33 33 45 45 45 5 5 8 8 34 34 5 5 8 8 16 16 8 8 8 16 16 16 34 34 34 9 9 37 37 7 7 7 9 9 9 2 2 11 11 45 45 11 11 11 27 27 27 45 45 45 3 3 13 13 24 24 3 3 13 13 22 22 15 15 31 31 44 44 15 15 44 44 46 46 15 15 15 31 31 31 46 46 46 18 18 19 19 18 18 25 25 19 19 25 25 30 30 31 31 18 18 18 40 40 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 29 29 29 29 38 38 38 38 38 38 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 32 32 32 32 32 32 41 41 41 41 41 41 41 41 41 23 23 23 23 23 23 32 32 32 32 32 32 35 35 35 35 35 35 35 35 35 23 23 23 23 35 35 35 35 35 35 26 26 26 26 26 26 35 35 35 35 35 35 35 35 35 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 41 41 41 41 41 41 41 41 41 20 20 20 20 32 32 32 32 38 38 38 38 38 38 38 38 41 41 41 41 41 41 2 11 27 2 11 27 2 11 27 13 22 24 13 22 24 13 22 24 19 34 19 34 19 34 39 42 44 39 42 44 39 42 44 7 24 7 24 7 24 19 33 19 33 19 33 2 36 37 2 36 37 2 36 37 16 24 16 24 2 5 36 2 5 36 28 46 28 46 28 46 5 36 37 5 36 37 5 36 37 21 25 21 25 21 25 7 16 7 16 7 16 27 28 27 28 27 28 30 40 30 40 30 40 39 42 43 39 42 43 39 42 43 21 22 21 22 33 34 33 34 39 40 39 40 18 39 18 39 42 43 44 42 43 44 23.468 -98.3803 127.5517 -65.3967 172.7549 38.6869 -162.5344 75.6172 -58.4507 -174.2617 -54.1216 63.8165 -76.2423 43.8978 161.8359 87.801 -152.0589 -34.1209 60.94 -58.576 -60.3491 -179.8651 -168.6653 71.8186 -51.2727 90.1717 -152.8719 39.921 -178.6346 -61.6782 137.2929 -81.2627 35.6938 -3.4935 98.228 107.8975 -150.3811 -107.0246 -5.3032 -160.5928 -52.4913 84.8441 -167.0544 -61.7412 46.3602 129.8009 -6.2466 -119.2502 -104.5141 119.4383 6.4348 4.4208 -131.6267 115.3697 -95.437 159.0384 12.9976 -92.5271 104.2377 -9.7547 -129.1067 -148.1841 97.8235 -21.5285 60.6253 161.5876 -176.2953 -75.333 -43.7537 57.2085 177.886 -49.1814 70.8736 -47.6577 85.2749 -154.6701 47.3329 -179.7345 -59.6795 142.19 29.4833 -101.7171 145.5761 26.7426 -85.9642 50.1129 -50.8768 -64.8696 -165.8593 166.2216 65.2319 75.6253 -178.9011 -153.7826 -48.309 -50.509 54.9646 -29.433 -136.3177 95.9398 -10.945 -154.0587 99.0565 134.9453 14.1787 -112.1511 7.2426 -113.5239 120.1463 -104.6041 134.6293 8.2995 153.4078 -94.8643 -93.2307 18.4972 65.0439 176.3643 -48.7913 62.529 -47.626 61.0533 66.1375 174.8167 158.4502 -93.5782 -94.8762 13.0954 -147.3112 -3.0619 101.8787 104.3236 -111.4271 -6.4865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1456.9994100345 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= 1.15D-04 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Berny optimization. local minimum Step number 30 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00132 0.00250 0.00254 0.00284 0.00317 0.00329 0.00378 0.00398 0.00431 0.00445 0.00494 0.00514 0.00549 0.00653 0.00714 0.00745 0.00847 0.01035 0.01156 0.01233 0.01252 0.01418 0.01629 0.01916 0.02059 0.02100 0.02377 0.02630 0.02673 0.03019 0.03059 0.03186 0.03235 0.03245 0.03458 0.03558 0.03608 0.03671 0.03828 0.03855 0.03989 0.04139 0.04160 0.04215 0.04301 0.04444 0.04513 0.04585 0.04630 0.04695 0.04763 0.04881 0.04947 0.05200 0.05275 0.05313 0.05368 0.05394 0.05550 0.05587 0.05750 0.05840 0.05897 0.05945 0.06077 0.06133 0.06200 0.06289 0.06352 0.06474 0.06628 0.06702 0.06796 0.06860 0.06989 0.07103 0.07132 0.07206 0.07276 0.07375 0.07411 0.07512 0.07634 0.07729 0.07859 0.08111 0.08315 0.08348 0.08571 0.08687 0.08734 0.08797 0.09049 0.09535 0.10382 0.10591 0.10702 0.11487 0.11799 0.13467 0.35991 0.37952 0.39538 0.41240 0.42987 0.43830 0.45118 0.45684 0.46303 0.46865 0.47319 0.47806 0.48797 0.48857 0.49209 0.49483 0.50021 0.50403 0.50897 0.51198 0.52566 0.54411 0.54768 0.54859 0.54881 0.54892 0.54931 0.54943 0.54973 0.55006 0.73025 -8.48362684e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 3.26768 3.31714 1.85659 1.85413 1.86215 3.31926 1.86322 1.85974 1.82398 3.49511 3.32248 3.37944 1.86674 1.82389 3.29126 3.32726 1.82337 3.48919 3.39791 1.82434 3.27631 3.42489 1.82386 3.39425 3.32787 1.87363 1.84749 1.96220 1.93733 1.92981 2.83007 2.90398 1.82519 1.86684 2.93523 1.85174 1.84951 1.84704 3.25188 1.82398 1.85652 3.35559 1.86779 1.86132 1.82475 1.86950 1.85570 1.86380 3.44277 1.82420 3.35918 1.86340 1.58316 2.11738 2.23606 1.76530 1.69476 1.87264 1.85666 1.72140 1.84393 2.15537 2.10468 1.72782 1.83868 1.71953 1.95127 1.85762 1.84033 1.88296 2.19273 2.12375 1.52932 1.85306 1.91567 1.85562 2.03044 2.01094 1.79118 2.06658 2.06996 1.85789 1.67555 1.93099 1.85021 1.85273 1.89516 1.86735 1.84482 1.93121 1.84408 1.72074 1.80316 1.83236 1.79998 1.86121 1.76314 1.83618 1.94082 1.71351 1.76423 2.02149 1.83572 1.90722 2.00592 1.90708 2.02594 1.74104 1.85382 1.85332 1.87078 1.80669 2.09315 1.87541 1.71543 2.06611 1.85300 1.80217 3.02747 3.03502 2.94707 3.02739 3.03622 3.10802 3.06690 3.07274 3.09585 3.09234 2.95370 3.01920 3.15254 2.98960 2.98867 3.01812 2.97026 2.97354 3.06190 2.92716 3.05191 3.01717 3.23855 2.99821 3.04185 3.30704 3.11547 3.25683 3.21937 3.13936 3.14151 3.01849 3.01834 3.23559 3.19210 3.25425 2.94295 3.07236 3.19387 3.34182 3.03351 3.04191 0.47413 -1.69857 2.29829 -1.08884 3.02164 0.73532 -2.85575 1.25474 -1.03158 3.13315 -0.92477 0.95726 -1.37495 0.85032 2.73235 1.43463 -2.62329 -0.74125 1.04870 -1.08065 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0.00010 -0.00016 -0.00012 0.00008 0.00002 -0.00003 -0.00005 -0.00000 0.00036 -0.00017 -0.00010 0.00001 -0.00009 0.00001 0.00013 0.00027 0.00032 0.00008 -0.00080 -0.00011 -0.00010 -0.00002 -0.00016 0.00028 0.00016 0.00006 0.00009 -0.00001 0.00001 0.00015 0.00004 -0.00029 -0.00048 -0.00003 -0.00003 0.00009 0.00004 0.00001 0.00007 0.00006 -0.00022 -0.00005 -0.00003 -0.00007 0.00001 0.00038 -0.00023 -0.00001 -0.00002 -0.00016 -0.00001 -0.00005 0.00006 0.00007 0.00005 -0.00008 -0.00000 -0.00010 0.00000 0.00001 -0.00002 -0.00002 -0.00006 0.00006 0.00013 0.00010 0.00003 -0.00008 -0.00002 -0.00020 -0.00016 -0.00018 0.00011 0.00005 0.00006 -0.00015 0.00001 -0.00023 -0.00012 0.00007 -0.00007 -0.00020 0.00032 -0.00010 -0.00006 -0.00005 0.00011 -0.00013 0.00008 0.00020 0.00016 0.00030 0.00016 0.00001 -0.00003 -0.00021 0.00016 -0.00010 0.00001 0.00010 -0.00011 0.00007 0.00024 -0.00015 0.00004 0.00021 -0.00041 -0.00022 -0.00005 -0.00015 0.00035 -0.00038 0.00002 0.00052 -0.00021 -0.00046 0.00004 -0.00070 -0.00012 -0.00004 0.00005 0.00014 -0.00003 0.00005 -0.00004 0.00008 -0.00005 -0.00012 0.00000 -0.00013 0.00020 0.00032 0.00019 0.00002 -0.00055 0.00014 -0.00043 -0.00013 -0.00070 0.00044 0.00003 0.00040 -0.00001 0.00063 0.00022 -0.00039 -0.00018 -0.00002 -0.00051 -0.00030 -0.00014 -0.00041 -0.00020 -0.00004 -0.00002 0.00016 -0.00001 0.00017 0.00018 0.00016 0.00046 0.00017 0.00016 0.00045 -0.00051 -0.00043 -0.00026 -0.00017 -0.00032 -0.00024 0.00041 0.00004 0.00030 0.00058 0.00021 0.00048 0.00054 0.00018 0.00044 -0.00023 -0.00045 0.00007 -0.00015 -0.00024 -0.00046 0.00033 0.00078 0.00010 0.00055 0.00026 0.00072 0.00006 0.00005 0.00019 0.00018 0.00015 0.00014 0.00017 0.00003 -0.00009 -0.00023 0.00007 -0.00007 -0.00005 -0.00015 0.00003 0.00027 0.00017 0.00035 -0.00002 -0.00012 0.00006 0.00009 0.00016 0.00018 0.00025 0.00015 -0.00002 -0.00001 -0.00017 0.00004 -0.00008 0.00012 -0.00000 0.00014 -0.00005 0.00017 -0.00002 -0.00008 -0.00004 -0.00011 -0.00002 0.00001 -0.00006 3.26770 3.31748 1.85657 1.85412 1.86215 3.31928 1.86322 1.85974 1.82398 3.49540 3.32263 3.37955 1.86674 1.82389 3.29113 3.32736 1.82338 3.48916 3.39798 1.82434 3.27630 3.42507 1.82386 3.39438 3.32786 1.87365 1.84748 1.96209 1.93735 1.92978 2.83046 2.90395 1.82519 1.86684 2.93536 1.85174 1.84953 1.84707 3.25177 1.82398 1.85651 3.35589 1.86775 1.86132 1.82476 1.86953 1.85570 1.86378 3.44300 1.82420 3.35947 1.86341 1.58309 2.11718 2.23611 1.76548 1.69504 1.87266 1.85668 1.72157 1.84403 2.15521 2.10456 1.72790 1.83870 1.71949 1.95123 1.85761 1.84069 1.88279 2.19264 2.12377 1.52923 1.85307 1.91579 1.85589 2.03075 2.01102 1.79038 2.06648 2.06986 1.85787 1.67538 1.93126 1.85037 1.85279 1.89525 1.86734 1.84482 1.93136 1.84412 1.72045 1.80268 1.83232 1.79995 1.86130 1.76318 1.83619 1.94089 1.71358 1.76401 2.02144 1.83569 1.90715 2.00593 1.90746 2.02570 1.74103 1.85380 1.85316 1.87077 1.80665 2.09320 1.87548 1.71548 2.06603 1.85300 1.80208 3.02747 3.03503 2.94705 3.02737 3.03616 3.10808 3.06703 3.07284 3.09588 3.09226 2.95368 3.01900 3.15238 2.98942 2.98878 3.01818 2.97032 2.97340 3.06191 2.92692 3.05180 3.01724 3.23848 2.99801 3.04217 3.30694 3.11541 3.25678 3.21948 3.13922 3.14159 3.01870 3.01849 3.23589 3.19227 3.25426 2.94291 3.07215 3.19403 3.34172 3.03352 3.04201 0.47401 -1.69851 2.29854 -1.08899 3.02168 0.73553 -2.85615 1.25452 -1.03163 3.13300 -0.92442 0.95688 -1.37493 0.85084 2.73214 1.43417 -2.62325 -0.74195 1.04857 -1.08069 -1.08556 3.06836 -2.98611 1.16782 -0.94187 1.49639 -2.72268 0.69301 3.13127 -1.08780 2.42840 -1.41652 0.64759 -0.15066 1.66762 1.84550 -2.61941 -2.01364 -0.19537 -2.80591 -0.90462 1.38847 -2.99342 -1.04644 0.85486 2.35034 0.00962 -1.96847 -1.69464 2.24783 0.26974 0.04171 -2.29900 2.00609 -1.75974 2.65899 0.23752 -1.62693 1.69828 -0.25246 -2.35793 -2.67623 1.65622 -0.44925 1.08623 2.88859 -3.00275 -1.20039 -0.78210 1.02026 -3.13715 -0.84261 1.28022 -0.75170 1.54284 -2.61751 0.82334 3.11788 -1.04247 2.52042 0.48960 -1.66241 2.58996 0.56700 -1.46381 1.03245 -0.75077 -1.00668 -2.78990 3.04204 1.25882 1.33384 -3.08971 -2.65556 -0.79593 -0.89797 0.96167 -0.47279 -2.45378 1.73829 -0.24270 -2.65539 1.64680 2.41881 0.24141 -1.97494 0.19183 -1.98557 2.08126 -1.76753 2.33825 0.12190 2.70249 -1.59613 -1.60265 0.38192 1.12341 3.08559 -0.86374 1.09844 -0.80871 1.10540 1.18574 3.09986 2.70535 -1.66907 -1.68109 0.22767 -2.54373 -0.05842 1.77669 1.82729 -1.97059 -0.13547 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000005 0.001642 0.000374 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.194041e-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 R52 1 1 1 1 2 2 3 4 4 4 4 5 6 6 6 7 10 10 10 12 12 12 14 14 14 14 16 17 17 17 18 19 20 20 20 23 26 26 26 29 29 29 32 32 35 35 38 38 39 41 41 41 3 33 43 45 10 35 12 5 8 16 34 35 7 9 37 23 11 27 45 13 22 24 15 31 44 46 23 18 19 25 38 32 21 22 25 24 27 28 46 30 31 40 33 34 36 37 39 40 41 42 43 44 1.7292 1.7554 0.9825 0.9812 0.9854 1.7565 0.986 0.9841 0.9652 1.8495 1.7582 1.7883 0.9878 0.9652 1.7417 1.7607 0.9649 1.8464 1.7981 0.9654 1.7337 1.8124 0.9651 1.7962 1.761 0.9915 0.9777 1.0384 1.0252 1.0212 1.4976 1.5367 0.9659 0.9879 1.5533 0.9799 0.9787 0.9774 1.7208 0.9652 0.9824 1.7757 0.9884 0.985 0.9656 0.9893 0.982 0.9863 1.8218 0.9653 1.7776 0.9861 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 3 3 3 33 33 43 5 5 5 8 8 16 7 7 9 2 2 2 11 11 27 3 3 3 13 13 22 15 15 15 31 31 44 18 18 19 21 21 22 7 7 16 27 27 28 30 30 31 19 19 33 2 2 2 5 5 36 18 18 39 39 39 39 42 42 43 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 20 20 20 23 23 23 26 26 26 29 29 29 32 32 32 35 35 35 35 35 35 38 38 38 41 41 41 41 41 41 33 43 45 43 45 45 8 16 34 16 34 34 9 37 37 11 27 45 27 45 45 13 22 24 22 24 24 31 44 46 44 46 46 19 25 25 22 25 25 16 24 24 28 46 46 31 40 40 33 34 34 5 36 37 36 37 37 39 40 40 42 43 44 43 44 44 90.7085 121.317 128.1166 101.1441 97.1028 107.2944 106.3789 98.629 105.6493 123.4935 120.5895 98.9968 105.3486 98.5216 111.7997 106.4336 105.4432 107.8856 125.6343 121.6822 87.6235 106.1724 109.7597 106.3191 116.3355 115.2186 102.6268 118.4065 118.5999 106.4491 96.0017 110.6373 106.0093 106.1535 108.5846 106.9913 105.7002 110.6503 105.658 98.591 103.3132 104.9863 103.1314 106.6393 101.0203 105.2055 111.2008 98.1772 101.0832 115.8227 105.179 109.2757 114.9309 109.2675 116.0776 99.7543 106.2163 106.1874 107.1876 103.5159 119.9285 107.4531 98.287 118.3792 106.1692 103.2569 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 10 1 4 6 4 17 17 12 12 17 10 14 1 4 6 38 29 1 14 1 14 10 1 4 6 4 17 17 12 12 17 10 14 1 4 6 38 29 1 14 1 2 3 5 7 16 18 19 22 24 25 27 31 33 34 37 39 40 43 44 45 46 2 3 5 7 16 18 19 22 24 25 27 31 33 34 37 39 40 43 44 45 35 12 35 23 23 38 32 20 23 20 26 29 32 32 35 41 38 41 41 10 26 35 12 35 23 23 38 32 20 23 20 26 29 32 32 35 41 38 41 41 10 3 4 1 1 1 1 3 8 2 1 4 4 2 2 1 4 2 17 2 4 1 3 4 1 1 1 1 3 8 2 1 4 4 2 2 1 4 2 17 2 4 -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 -2 173.4611 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.8938 168.8549 173.4568 173.9625 178.0766 175.7205 176.0548 177.3793 177.1779 169.2344 172.9874 180.6272 171.2916 171.2383 172.9257 170.1834 170.3715 175.434 167.7138 174.8618 172.8711 185.5553 171.7849 174.2851 189.4795 178.5033 186.6025 184.4566 179.8718 179.995 172.9469 172.9379 185.3854 182.894 186.455 168.6184 176.0334 182.9954 191.4723 173.8074 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 3 3 3 33 33 33 43 43 43 33 33 33 43 43 43 45 45 45 3 3 43 43 45 45 3 3 3 33 33 33 45 45 45 5 5 8 8 34 34 5 5 8 8 16 16 8 8 8 16 16 16 34 34 34 9 9 37 37 7 7 7 9 9 9 2 2 11 11 45 45 11 11 11 27 27 27 45 45 45 3 3 13 13 24 24 3 3 13 13 22 22 15 15 31 31 44 44 15 15 44 44 46 46 15 15 15 31 31 31 46 46 46 18 18 19 19 18 18 25 25 19 19 25 25 30 30 31 31 18 18 18 40 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 29 29 29 29 38 38 38 38 38 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 32 32 32 32 32 32 41 41 41 41 41 41 41 41 41 23 23 23 23 23 23 32 32 32 32 32 32 35 35 35 35 35 35 35 35 35 23 23 23 23 35 35 35 35 35 35 26 26 26 26 26 26 35 35 35 35 35 35 35 35 35 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 41 41 41 41 41 41 41 41 41 20 20 20 20 32 32 32 32 38 38 38 38 38 38 38 38 41 41 41 41 41 2 11 27 2 11 27 2 11 27 13 22 24 13 22 24 13 22 24 19 34 19 34 19 34 39 42 44 39 42 44 39 42 44 7 24 7 24 7 24 19 33 19 33 19 33 2 36 37 2 36 37 2 36 37 16 24 16 24 2 5 36 2 5 36 28 46 28 46 28 46 5 36 37 5 36 37 5 36 37 21 25 21 25 21 25 7 16 7 16 7 16 27 28 27 28 27 28 30 40 30 40 30 40 39 42 43 39 42 43 39 42 43 21 22 21 22 33 34 33 34 39 40 39 40 18 39 18 39 42 43 44 42 43 27.1655 -97.3211 131.6824 -62.3862 173.1272 42.1307 -163.6222 71.8913 -59.1053 179.5162 -52.9854 54.8472 -78.7786 48.7198 156.5524 82.1983 -150.3033 -42.4707 60.0859 -61.9167 -62.2013 175.7961 -171.0896 66.9078 -53.9628 85.7326 -155.9949 39.7131 179.4084 -62.3191 139.1255 -81.1792 37.0934 -8.633 95.5793 105.7313 -150.0565 -115.3657 -11.1535 -160.7919 -51.8327 79.5311 -171.5097 -59.9924 48.9668 134.6868 0.5617 -112.7842 -97.0663 128.8086 15.4627 2.4132 -131.7119 114.9422 -100.8244 152.3395 13.6099 -93.2262 97.2937 -14.4743 -135.1254 -153.3465 94.8854 -25.7657 62.2658 165.5285 -172.0299 -68.7672 -44.7925 58.4702 -179.7686 -48.2802 73.3339 -43.1022 88.3862 -149.9997 47.1429 178.6313 -59.7546 144.4223 28.0777 -95.2535 148.4019 32.5005 -83.844 59.1365 -43.0605 -57.684 -159.881 174.2808 72.0838 76.4195 -177.0306 -152.1634 -45.6135 -51.4584 55.0916 -27.099 -140.5932 99.602 -13.8923 -152.1465 94.3592 138.5906 13.8405 -113.1575 10.9756 -113.7745 119.2275 -101.2713 133.9787 6.9806 154.8361 -91.4605 -91.8352 21.8683 64.3579 176.7922 -49.4883 62.946 -46.338 63.3396 67.9314 177.609 154.997 -95.6282 -96.3293 13.0454 -145.7406 -3.345 101.8036 104.6974 -112.9071 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0490333947 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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5.431230 1.798098 2.446751 3.411994 3.837638 4.087631 4.653165 4.304108 4.758804 4.744726 4.008900 5.188664 5.845097 4.478006 4.535043 3.982082 4.800437 3.181013 2.523293 3.004221 5.906954 6.673638 5.243817 3.019450 2.114206 3.332274 3.601338 4.438841 3.800014 5.059084 4.349979 5.322716 3.222554 3.772167 1.581471 3.356115 0.000000 3.794378 4.409451 5.390340 5.714564 5.586936 7.626298 7.480279 6.249436 8.485887 3.726376 4.253977 6.286797 6.912294 0.991484 1.567314 6.701622 4.952828 4.528718 4.312318 6.779738 7.498075 6.533945 7.289930 6.847248 5.629251 1.720821 2.209895 2.135321 3.240686 3.866850 2.337639 3.552343 3.448452 4.289091 5.713204 6.242479 6.405431 4.239300 3.778267 3.787537 3.115907 3.761312 3.353805 2.246637 3.586546 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:-.1356,-.1709,1.4916;-1.9249,-2.5982,.528;-1.0398,1.3013,1.5628;-2.331,-.1372,-2.172;-2.6715,-.9434,-1.7217;-4.8559,-.435,.7892;-4.458,.3768,.3912;-2.5416,-.239,-3.1084;-5.7761,-.4376,.4979;-1.1015,-2.7204,1.0553;-1.3043,-3.3808,1.729;-1.52,2.1572,1.4674;-1.8176,2.3987,2.3534;3.2899,-2.2295,.379;3.6715,-3.0518,.7102;-3.1105,1.1387,-1.0833;1.5311,2.2507,-1.2413;2.378,2.0106,-.6904;.9787,1.3894,-1.305;.1085,3.8867,.1457;-.4512,4.4335,-.4205;-.51,3.3085,.6547;-3.5482,1.6677,-.3873;-2.8412,1.8681,.2609;.9761,2.9224,-.7088;.9356,-2.6803,-.8784;.2636,-2.831,-.183;.7531,-1.7651,-1.169;4.7348,-.4997,-1.2302;5.6775,-.5958,-1.0467;4.2948,-1.1892,-.6859;.2247,.0533,-1.2167;.0465,-.0005,-.246;-.6628,.0325,-1.6434;-3.2431,-2.1676,-.5501;-3.7269,-2.9165,-.9208;-3.9073,-1.6276,-.0542;3.5768,1.6053,.1104;3.2345,1.0951,.8765;4.0647,.9296,-.417;2.5649,-.1622,2.0122;2.9103,-.2323,2.9109;.8034,-.2079,1.7782;2.8774,-.9661,1.5344;-.476,-1.0911,1.4882;2.4418,-2.4752,-.0719; 0.3644207 0.2088286 0.1665617 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= 528 525 525 526 528 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= 1.15D-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= 524 522 523 523 524 MxSgAt= 46 MxSgA2= 46. 1 -1.21549994e+00 -2.61548688e+00 1.57629880e+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 0.000471703 -0.001416724 -0.000373419 0.001509483 -0.000947218 0.000040097 -0.000457069 0.001862257 0.001214895 -0.001018119 -0.001859251 -0.001444675 -0.000022715 0.000059034 0.002010357 -0.002327379 -0.000325910 0.001027331 0.000093485 -0.000657753 -0.001546130 0.002480903 0.000566977 -0.001029939 0.001987240 -0.002186748 0.001844115 -0.001292124 0.001498916 -0.001108740 -0.001058707 -0.000015873 0.002474842 0.001692728 -0.000768335 -0.001132288 -0.001761936 -0.002093909 0.000596632 -0.000035464 0.000147346 -0.001361544 -0.001028211 0.001802235 0.001707241 0.001831772 0.003276605 -0.000523486 -0.000381319 -0.000359677 -0.001087633 0.002504429 -0.001641571 -0.000324127 -0.000135951 -0.000049348 -0.000913083 -0.001572074 -0.000774841 -0.001202272 0.001332135 -0.001749047 -0.002106583 0.000057447 -0.000672515 0.002056679 0.001123975 -0.002481274 -0.000048971 -0.003366223 0.000676280 -0.001153956 0.000694973 0.003026245 0.000188880 0.001548211 0.002387933 0.000669208 -0.000443780 -0.002038933 0.001855419 0.000826338 -0.002418878 -0.003319375 0.001951999 -0.000354883 -0.001817255 -0.001724995 0.002765045 -0.001191757 -0.000236507 -0.000829996 0.002807594 0.000416191 0.002335380 0.001128675 -0.000410966 -0.000656832 0.000550736 0.000734606 -0.000136816 0.000199234 -0.000819787 0.000410737 -0.000941650 0.002094558 0.000882028 0.001739591 0.000298000 0.000565272 0.000165263 -0.001970629 0.001121932 -0.001417841 -0.000828466 -0.000610132 0.001728534 -0.000119517 0.000268435 -0.000358882 0.000145067 -0.001662498 -0.001575858 -0.002563734 -0.000321313 0.000780209 -0.000981667 0.000880723 -0.000154663 0.000337922 0.001487964 0.000124821 0.000386564 0.000710316 0.000851026 0.000037609 0.000298617 0.000372745 0.003366223 0.001396583 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1147.67171380690 -1147.67171410285 -0.000000295951 -1147.67171409851 0.000000004346 -1147.67171410933 -0.000000010827 -1147.67171410943 -0.000000000099 -1147.67171411 5 1.143719925543e+03 -5.582241898169e+03 1.846672654016e+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) PT37028.100S Tue Nov 5 17:52:33 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 -0.783716 0.405794 0.413850 -0.746879 0.405238 -0.763060 0.436719 0.345095 0.322175 -0.759023 0.355933 -0.739211 0.333875 -0.779229 0.337345 0.372658 -0.753551 0.520869 0.495384 -0.749903 0.328505 0.451326 -0.776303 0.404174 0.525165 -0.718099 0.382552 0.343255 -0.744296 0.320545 0.423134 -0.867112 0.428770 0.470679 -0.749689 0.336061 0.448891 -0.772683 0.386900 0.432114 -0.740428 0.348143 0.405412 0.418728 0.399791 0.444101 1.00000 -19.16983 -19.13561 -19.13481 -19.13442 -19.13439 -19.13419 -19.13194 -19.13184 -19.12892 -19.12693 -19.12601 -19.12498 -19.12390 -19.11912 -19.11494 -1.07517 -1.03547 -1.03176 -1.03011 -1.02478 -1.02298 -1.02056 -1.01729 -1.01586 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1.40703 1.41751 1.42090 1.43458 1.44592 1.45074 1.45475 1.46345 1.47541 1.47896 1.48840 1.50121 1.51227 1.52547 1.53627 1.54711 1.55422 1.56288 1.57370 1.58210 1.58957 1.59634 1.60162 1.60808 1.61365 1.61858 1.63173 1.63365 1.64729 1.64984 1.65571 1.68104 1.68822 1.69998 1.70273 1.71537 1.72953 1.73233 1.73800 1.74655 1.76206 1.76512 1.78438 1.79835 1.81111 1.82363 1.84125 1.85219 1.87384 1.89061 1.90021 2.01591 2.02558 2.02676 2.03231 2.03447 2.03976 2.04587 2.04795 2.05571 2.18802 2.21356 2.23092 2.24590 2.26897 2.27577 2.28454 2.30006 2.30544 2.31663 2.32280 2.33703 2.34341 2.35283 2.36639 2.39142 2.39830 2.40394 2.43481 2.44776 2.45175 2.47830 2.52634 2.55462 2.57470 2.57844 2.58360 2.59078 2.59964 2.60680 2.61231 2.64663 2.68974 2.69572 2.70888 2.71028 2.71858 2.72693 2.72923 2.74001 2.75609 2.76124 2.77085 2.78376 2.78864 2.79998 2.81703 2.83441 2.85260 2.85911 2.87468 2.88597 2.91315 2.92750 3.06501 3.06567 3.08042 3.08558 3.09030 3.09871 3.10240 3.10758 3.11163 3.11322 3.12498 3.13089 3.13274 3.13440 3.13580 3.13974 3.14763 3.14993 3.15573 3.15927 3.16057 3.16546 3.16777 3.17710 3.18948 3.20116 3.20478 3.22594 3.28288 3.28895 3.29339 3.29612 3.30175 3.30665 3.30832 3.31516 3.31874 3.32575 3.33054 3.34321 3.34700 3.35446 3.36686 3.39529 3.50672 3.67344 3.68674 3.69953 3.69980 3.70688 3.71036 3.72119 3.73434 3.74117 3.74472 3.74706 3.75398 3.78392 3.79670 3.86810 3.89438 3.90602 3.91830 3.91892 3.92184 3.92517 3.92941 3.93084 3.93799 3.93933 3.94548 3.95135 3.96140 3.97192 3.99837 4.96513 4.98880 4.99990 5.00284 5.02451 5.02853 5.03638 5.04529 5.05227 5.05931 5.07338 5.07641 5.10713 5.12336 5.19241 5.37765 5.38197 5.38970 5.39705 5.41617 5.42808 5.45406 5.46090 5.47530 5.47861 5.49213 5.49502 5.50597 5.54149 5.63974 5.64919 5.65250 5.65642 5.66120 5.67396 5.67594 5.68081 5.68676 5.69845 5.71337 5.72453 5.73635 5.75369 5.76473 5.78437 49.85810 49.87332 49.87935 49.89602 49.90288 49.91255 49.91470 49.92416 49.92694 49.93091 49.94303 49.95063 49.96053 49.96798 49.98891 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 -0.786979 0.403410 0.399558 -0.740052 0.388337 -0.752583 0.420513 0.351738 0.323064 -0.760343 0.355758 -0.727375 0.337663 -0.765951 0.339305 0.389669 -0.707794 0.514020 0.489401 -0.747530 0.330771 0.437415 -0.801123 0.411744 0.517897 -0.737757 0.384446 0.356105 -0.746265 0.324271 0.420261 -0.866922 0.430298 0.475945 -0.735273 0.339982 0.429506 -0.765980 0.384982 0.415740 -0.730779 0.351995 0.407900 0.403610 0.408289 0.429111 1.00000 -1.16310422e+00 -2.56325169e+00 1.56347582e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9563 -6.5151 3.9740 8.1841 -46.9077 -74.7004 -80.4823 -1.0374 26.4527 -8.1187 20.4558 -7.3369 -13.1189 -1.0374 26.4527 -8.1187 13.8656 -54.3599 28.8880 -53.2949 -175.2967 6.6006 -25.2276 -3.9994 33.9550 -49.3161 -2776.6858 -1912.9518 -685.9320 6.7270 295.1429 -52.7470 -210.0633 244.9575 18.2531 -964.7107 -848.9710 -471.3653 39.8245 24.2181 -6.7313 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1147.6717141 7.895E-9 1.124E-5 11.9831424,-6.0341081,-5.9490343,-21.6121265,3.7670634,3.5966779 C01 [X(H31O15)] -0.214052 -0.0252883 3.2126421 0.000004089 0.000002623 0.000002311 -0.000009078 0.000000012 0.000005356 0.000000159 -0.000003588 -0.000004153 0.000008131 0.000002503 0.000018569 0.000002565 -0.000007172 -0.000014677 0.000018398 0.000005222 -0.000016132 -0.000013920 0.000001508 0.000028631 -0.000012252 -0.000007126 -0.000000547 -0.000020437 0.000009516 0.000004498 0.000004380 0.000011385 0.000004741 0.000011072 0.000001631 -0.000003266 -0.000025411 -0.000002574 0.000029319 0.000006706 0.000007361 -0.000001274 0.000014600 -0.000005762 -0.000012660 0.000013493 0.000000616 -0.000004444 -0.000007266 -0.000021318 0.000009095 -0.000003717 0.000010914 -0.000015303 0.000027535 -0.000017522 0.000001911 -0.000006763 -0.000007266 0.000019610 -0.000003437 -0.000020855 0.000001188 -0.000009447 0.000000471 0.000009547 0.000012680 0.000013960 -0.000015667 0.000009451 0.000001293 -0.000012730 -0.000006067 0.000003754 0.000007175 -0.000009949 -0.000003250 0.000012445 -0.000006761 0.000015101 -0.000008060 -0.000001675 -0.000004400 -0.000005206 0.000004894 -0.000007928 0.000005518 -0.000011083 0.000006073 0.000006545 0.000019449 -0.000005352 -0.000001387 -0.000002512 0.000006198 -0.000022225 0.000022107 -0.000016403 0.000003875 0.000001298 -0.000003401 -0.000018575 -0.000015077 0.000020341 -0.000002279 -0.000009677 0.000004167 0.000008989 -0.000003304 -0.000003280 -0.000006508 -0.000001779 -0.000009336 0.000001227 -0.000026544 0.000009024 0.000000355 0.000011514 0.000007611 -0.000019576 0.000015669 -0.000017691 -0.000001080 -0.000009061 0.000016689 0.000008831 0.000009042 0.000001943 -0.000005474 0.000007559 -0.000004613 0.000014761 -0.000001405 -0.000008701 -0.000005980 -0.000009513 0.000005186 -0.000016747 0.000001343 0.000012433 0.000009453 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:-1.1385,-.5323,.8296;1.0537,-.232,3.0935;-1.011,-2.0515,.0135;3.0471,-.9513,.0902;3.0013,-.9256,1.0729;1.9394,-3.7387,2.5873;1.9108,-3.7419,1.5999;3.9568,-.731,-.1458;2.6588,-4.337,2.8239;.2112,.279,3.0975;-.1201,.2523,4.0033;-.8462,-2.8525,-.5373;-1.4776,-3.5189,-.2384;-1.5897,3.5893,.6928;-1.9066,4.2151,1.3557;2.2988,-2.6212,-.1788;-.1824,.3599,-2.9652;-1.0342,.945,-2.8643;.3208,.4328,-2.0749;-.9157,-2.1004,-3.1487;-.2581,-2.6294,-3.6182;-.9102,-2.4316,-2.218;1.8436,-3.4856,-.1408;.8988,-3.2818,-.3025;-.4676,-.6153,-3.0678;.7632,2.4794,1.4409;.5593,1.8088,2.124;.9255,1.9403,.642;-1.3243,4.3012,-1.9703;-1.9467,5.0081,-2.1816;-1.4193,4.1547,-1.0035;.8919,.5592,-.6539;.1844,.1161,-.1247;1.7109,.0428,-.4731;2.5529,-1.0974,2.7956;3.2553,-.9273,3.436;2.3797,-2.0709,2.8274;-2.2452,1.8019,-2.6591;-2.61,1.5547,-1.7816;-1.9287,2.7264,-2.525;-2.9715,1.3388,-.0091;-3.8866,1.3283,.2981;-1.8563,.1035,.6158;-2.5812,2.1827,.3193;-.7842,-.2867,1.7109;-.7279,3.2344,1.0311; Gaussian 16 GINC-FUENTE LAMSABHI Optimization 14H2OH3O CONF324 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:-1.1385,-.5323,.8296;1.0537,-.232,3.0935;-1.011,-2.0515,.0135;3.0471,-.9513,.0902;3.0013,-.9256,1.0729;1.9394,-3.7387,2.5873;1.9108,-3.7419,1.5999;3.9568,-.731,-.1458;2.6588,-4.337,2.8239;.2112,.279,3.0975;-.1201,.2523,4.0033;-.8462,-2.8525,-.5373;-1.4776,-3.5189,-.2384;-1.5897,3.5893,.6928;-1.9066,4.2151,1.3557;2.2988,-2.6212,-.1788;-.1824,.3599,-2.9652;-1.0342,.945,-2.8643;.3208,.4328,-2.0749;-.9157,-2.1004,-3.1487;-.2581,-2.6294,-3.6182;-.9102,-2.4316,-2.218;1.8436,-3.4856,-.1408;.8988,-3.2818,-.3025;-.4676,-.6153,-3.0678;.7632,2.4794,1.4409;.5593,1.8088,2.124;.9255,1.9403,.642;-1.3243,4.3012,-1.9703;-1.9467,5.0081,-2.1816;-1.4193,4.1547,-1.0035;.8919,.5592,-.6539;.1844,.1161,-.1247;1.7109,.0428,-.4731;2.5529,-1.0974,2.7956;3.2553,-.9273,3.436;2.3797,-2.0709,2.8274;-2.2452,1.8019,-2.6591;-2.61,1.5547,-1.7816;-1.9287,2.7264,-2.525;-2.9715,1.3388,-.0091;-3.8866,1.3283,.2981;-1.8563,.1035,.6158;-2.5812,2.1827,.3193;-.7842,-.2867,1.7109;-.7279,3.2344,1.0311; Optimization 14H2OH3O CONF324 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/CONF324/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 1 2 2 3 4 4 4 4 5 6 6 6 7 10 10 10 12 12 12 14 14 14 14 16 17 17 17 18 19 20 20 20 23 26 26 26 29 29 29 32 32 35 35 38 38 39 41 41 41 3 33 43 45 10 35 12 5 8 16 34 35 7 9 37 23 11 27 45 13 22 24 15 31 44 46 23 18 19 25 38 32 21 22 25 24 27 28 46 30 31 40 33 34 36 37 39 40 41 42 43 44 1.7292 1.7554 0.9825 0.9812 0.9854 1.7565 0.986 0.9841 0.9652 1.8495 1.7582 1.7883 0.9878 0.9652 1.7417 1.7607 0.9649 1.8464 1.7981 0.9654 1.7337 1.8124 0.9651 1.7962 1.761 0.9915 0.9777 1.0384 1.0252 1.0212 1.4976 1.5367 0.9659 0.9879 1.5533 0.9799 0.9787 0.9774 1.7208 0.9652 0.9824 1.7757 0.9884 0.985 0.9656 0.9893 0.982 0.9863 1.8218 0.9653 1.7776 0.9861 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 3 3 3 33 33 43 5 5 5 8 8 16 7 7 9 2 2 2 11 11 27 3 3 3 13 13 22 15 15 15 31 31 44 18 18 19 21 21 22 7 7 16 27 27 28 30 30 31 19 19 33 2 2 2 5 5 36 18 18 39 39 39 39 42 42 43 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 20 20 20 23 23 23 26 26 26 29 29 29 32 32 32 35 35 35 35 35 35 38 38 38 41 41 41 41 41 41 33 43 45 43 45 45 8 16 34 16 34 34 9 37 37 11 27 45 27 45 45 13 22 24 22 24 24 31 44 46 44 46 46 19 25 25 22 25 25 16 24 24 28 46 46 31 40 40 33 34 34 5 36 37 36 37 37 39 40 40 42 43 44 43 44 44 90.7085 121.317 128.1166 101.1441 97.1028 107.2944 106.3789 98.629 105.6493 123.4935 120.5895 98.9968 105.3486 98.5216 111.7997 106.4336 105.4432 107.8856 125.6343 121.6822 87.6235 106.1724 109.7597 106.3191 116.3355 115.2186 102.6268 118.4065 118.5999 106.4491 96.0017 110.6373 106.0093 106.1535 108.5846 106.9913 105.7002 110.6503 105.658 98.591 103.3132 104.9863 103.1314 106.6393 101.0203 105.2055 111.2008 98.1772 101.0832 115.8227 105.179 109.2757 114.9309 109.2675 116.0776 99.7543 106.2163 106.1874 107.1876 103.5159 119.9285 107.4531 98.287 118.3792 106.1692 103.2569 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 10 1 4 6 4 17 17 12 12 17 10 14 1 4 6 38 29 1 14 1 14 10 1 4 6 4 17 17 12 12 17 10 14 1 4 6 38 29 1 14 1 14 2 3 5 7 16 18 19 22 24 25 27 31 33 34 37 39 40 43 44 45 46 2 3 5 7 16 18 19 22 24 25 27 31 33 34 37 39 40 43 44 45 46 35 12 35 23 23 38 32 20 23 20 26 29 32 32 35 41 38 41 41 10 26 35 12 35 23 23 38 32 20 23 20 26 29 32 32 35 41 38 41 41 10 26 3 4 1 1 1 1 3 8 2 1 4 4 2 2 1 4 2 17 2 4 1 3 4 1 1 1 1 3 8 2 1 4 4 2 2 1 4 2 17 2 4 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 173.4611 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.8938 168.8549 173.4568 173.9625 178.0766 175.7205 176.0548 177.3793 177.1779 169.2344 172.9874 180.6272 171.2916 171.2383 172.9257 170.1834 170.3715 175.434 167.7138 174.8618 172.8711 185.5553 171.7849 174.2851 189.4795 178.5033 186.6025 184.4566 179.8718 179.995 172.9469 172.9379 185.3854 182.894 186.455 168.6184 176.0334 182.9954 191.4723 173.8074 174.2883 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 3 3 3 33 33 33 43 43 43 33 33 33 43 43 43 45 45 45 3 3 43 43 45 45 3 3 3 33 33 33 45 45 45 5 5 8 8 34 34 5 5 8 8 16 16 8 8 8 16 16 16 34 34 34 9 9 37 37 7 7 7 9 9 9 2 2 11 11 45 45 11 11 11 27 27 27 45 45 45 3 3 13 13 24 24 3 3 13 13 22 22 15 15 31 31 44 44 15 15 44 44 46 46 15 15 15 31 31 31 46 46 46 18 18 19 19 18 18 25 25 19 19 25 25 30 30 31 31 18 18 18 40 40 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 29 29 29 29 38 38 38 38 38 38 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 32 32 32 32 32 32 41 41 41 41 41 41 41 41 41 23 23 23 23 23 23 32 32 32 32 32 32 35 35 35 35 35 35 35 35 35 23 23 23 23 35 35 35 35 35 35 26 26 26 26 26 26 35 35 35 35 35 35 35 35 35 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 41 41 41 41 41 41 41 41 41 20 20 20 20 32 32 32 32 38 38 38 38 38 38 38 38 41 41 41 41 41 41 2 11 27 2 11 27 2 11 27 13 22 24 13 22 24 13 22 24 19 34 19 34 19 34 39 42 44 39 42 44 39 42 44 7 24 7 24 7 24 19 33 19 33 19 33 2 36 37 2 36 37 2 36 37 16 24 16 24 2 5 36 2 5 36 28 46 28 46 28 46 5 36 37 5 36 37 5 36 37 21 25 21 25 21 25 7 16 7 16 7 16 27 28 27 28 27 28 30 40 30 40 30 40 39 42 43 39 42 43 39 42 43 21 22 21 22 33 34 33 34 39 40 39 40 18 39 18 39 42 43 44 42 43 44 27.1655 -97.3211 131.6824 -62.3862 173.1272 42.1307 -163.6222 71.8913 -59.1053 179.5162 -52.9854 54.8472 -78.7786 48.7198 156.5524 82.1983 -150.3033 -42.4707 60.0859 -61.9167 -62.2013 175.7961 -171.0896 66.9078 -53.9628 85.7326 -155.9949 39.7131 179.4084 -62.3191 139.1255 -81.1792 37.0934 -8.633 95.5793 105.7313 -150.0565 -115.3657 -11.1535 -160.7919 -51.8327 79.5311 -171.5097 -59.9924 48.9668 134.6868 0.5617 -112.7842 -97.0663 128.8086 15.4627 2.4132 -131.7119 114.9422 -100.8244 152.3395 13.6099 -93.2262 97.2937 -14.4743 -135.1254 -153.3465 94.8854 -25.7657 62.2658 165.5285 -172.0299 -68.7672 -44.7925 58.4702 -179.7686 -48.2802 73.3339 -43.1022 88.3862 -149.9997 47.1429 178.6313 -59.7546 144.4223 28.0777 -95.2535 148.4019 32.5005 -83.844 59.1365 -43.0605 -57.684 -159.881 174.2808 72.0838 76.4195 -177.0306 -152.1634 -45.6135 -51.4584 55.0916 -27.099 -140.5932 99.602 -13.8923 -152.1465 94.3592 138.5906 13.8405 -113.1575 10.9756 -113.7745 119.2275 -101.2713 133.9787 6.9806 154.8361 -91.4605 -91.8352 21.8683 64.3579 176.7922 -49.4883 62.946 -46.338 63.3396 67.9314 177.609 154.997 -95.6282 -96.3293 13.0454 -145.7406 -3.345 101.8036 104.6974 -112.9071 -7.7584 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00019 0.00036 0.00046 0.00079 0.00091 0.00098 0.00112 0.00123 0.00133 0.00139 0.00169 0.00183 0.00191 0.00225 0.00245 0.00280 0.00294 0.00311 0.00341 0.00371 0.00405 0.00411 0.00414 0.00451 0.00467 0.00477 0.00515 0.00542 0.00545 0.00596 0.00622 0.00648 0.00663 0.00688 0.00699 0.00752 0.00776 0.00794 0.00823 0.00863 0.00878 0.00899 0.00971 0.00984 0.01010 0.01028 0.01054 0.01084 0.01113 0.01168 0.01192 0.01203 0.01219 0.01271 0.01307 0.01322 0.01348 0.01360 0.01375 0.01412 0.01437 0.01483 0.01501 0.01521 0.01606 0.01660 0.01683 0.01739 0.01778 0.01785 0.01834 0.01868 0.01949 0.01951 0.02044 0.02095 0.02189 0.02275 0.02418 0.02630 0.02887 0.03128 0.03288 0.03505 0.03687 0.03752 0.03956 0.04125 0.04211 0.04405 0.04463 0.05198 0.05336 0.05393 0.05512 0.05803 0.05950 0.06246 0.06544 0.06636 0.07482 0.30971 0.31211 0.32099 0.34863 0.38250 0.38954 0.40123 0.40567 0.40971 0.41828 0.42586 0.42665 0.43820 0.44314 0.44462 0.44912 0.45128 0.45439 0.45665 0.46171 0.46640 0.46957 0.52496 0.52524 0.52613 0.52654 0.52660 0.52661 0.52687 0.52707 0.52803 Angle between quadratic step and forces= 77.86 degrees. 1 2 3 0.00281902 0.00000682 0.00000000 0.00000397 0.00000092 0.00000092 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 3.26768 3.31714 1.85659 1.85413 1.86215 3.31926 1.86322 1.85974 1.82398 3.49511 3.32248 3.37944 1.86674 1.82389 3.29126 3.32726 1.82337 3.48919 3.39791 1.82434 3.27631 3.42489 1.82386 3.39425 3.32787 1.87363 1.84749 1.96220 1.93733 1.92981 2.83007 2.90398 1.82519 1.86684 2.93523 1.85174 1.84951 1.84704 3.25188 1.82398 1.85652 3.35559 1.86779 1.86132 1.82475 1.86950 1.85570 1.86380 3.44277 1.82420 3.35918 1.86340 1.58316 2.11738 2.23606 1.76530 1.69476 1.87264 1.85666 1.72140 1.84393 2.15537 2.10468 1.72782 1.83868 1.71953 1.95127 1.85762 1.84033 1.88296 2.19273 2.12375 1.52932 1.85306 1.91567 1.85562 2.03044 2.01094 1.79118 2.06658 2.06996 1.85789 1.67555 1.93099 1.85021 1.85273 1.89516 1.86735 1.84482 1.93121 1.84408 1.72074 1.80316 1.83236 1.79998 1.86121 1.76314 1.83618 1.94082 1.71351 1.76423 2.02149 1.83572 1.90722 2.00592 1.90708 2.02594 1.74104 1.85382 1.85332 1.87078 1.80669 2.09315 1.87541 1.71543 2.06611 1.85300 1.80217 3.02747 3.03502 2.94707 3.02739 3.03622 3.10802 3.06690 3.07274 3.09585 3.09234 2.95370 3.01920 3.15254 2.98960 2.98867 3.01812 2.97026 2.97354 3.06190 2.92716 3.05191 3.01717 3.23855 2.99821 3.04185 3.30704 3.11547 3.25683 3.21937 3.13936 3.14151 3.01849 3.01834 3.23559 3.19210 3.25425 2.94295 3.07236 3.19387 3.34182 3.03351 3.04191 0.47413 -1.69857 2.29829 -1.08884 3.02164 0.73532 -2.85575 1.25474 -1.03158 3.13315 -0.92477 0.95726 -1.37495 0.85032 2.73235 1.43463 -2.62329 -0.74125 1.04870 -1.08065 -1.08562 3.06822 -2.98608 1.16776 -0.94183 1.49632 -2.72263 0.69312 3.13127 -1.08767 2.42820 -1.41684 0.64740 -0.15067 1.66817 1.84536 -2.61898 -2.01351 -0.19467 -2.80635 -0.90465 1.38808 -2.99341 -1.04707 0.85463 2.35073 0.00980 -1.96846 -1.69413 2.24813 0.26987 0.04212 -2.29881 2.00612 -1.75972 2.65883 0.23754 -1.62710 1.69810 -0.25262 -2.35838 -2.67640 1.65606 -0.44970 1.08674 2.88902 -3.00249 -1.20021 -0.78178 1.02050 -3.13755 -0.84265 1.27992 -0.75228 1.54263 -2.61799 0.82280 3.11770 -1.04291 2.52064 0.49005 -1.66249 2.59010 0.56724 -1.46335 1.03213 -0.75155 -1.00678 -2.79045 3.04177 1.25810 1.33377 -3.08977 -2.65575 -0.79610 -0.89812 0.96153 -0.47297 -2.45381 1.73838 -0.24247 -2.65546 1.64688 2.41886 0.24156 -1.97497 0.19156 -1.98574 2.08091 -1.76752 2.33837 0.12183 2.70240 -1.59629 -1.60283 0.38167 1.12326 3.08561 -0.86373 1.09862 -0.80875 1.10548 1.18563 3.09986 2.70521 -1.66903 -1.68126 0.22769 -2.54365 -0.05838 1.77681 1.82731 -1.97060 -0.13541 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 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-1.66929 -1.68063 0.22783 -2.54432 -0.05870 1.77605 1.82733 -1.97024 -0.13549 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000005 0.022710 0.002822 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.295751e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 531 A 516 A 516 788 531 75 75 1444.2085566122 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) -0.0479475568 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.165716 0.000000 1.729183 4.130465 0.000000 4.271083 3.675779 4.205333 0.000000 4.165611 2.890879 4.299888 0.984134 0.000000 4.779562 3.652163 4.263384 3.902844 3.366740 0.000000 4.493685 3.909655 3.729802 3.370096 3.065709 0.987835 0.000000 5.191621 4.378332 5.142744 0.965208 1.560726 4.537126 4.037116 0.000000 5.733511 4.415960 5.156593 4.368888 3.849873 0.965161 1.553087 4.848398 0.000000 2.761008 0.985405 4.054112 4.312798 3.651689 4.403337 4.615115 5.056507 5.231985 0.000000 3.424251 1.562050 4.692558 5.176155 4.440471 4.709036 5.084757 5.899358 5.493193 0.964887 0.000000 2.708684 4.864172 0.985973 4.377964 4.594524 4.278809 3.599986 5.265246 5.078121 4.912822 5.548360 0.000000 3.189806 5.320989 1.560248 5.212791 5.339028 4.439401 3.861352 6.108408 5.211229 5.329477 5.835786 0.965398 0.000000 4.148504 5.229999 5.710915 6.517696 6.450239 8.351249 8.174502 7.080350 9.242185 4.470263 4.924897 6.600198 7.169782 0.000000 4.837836 5.617772 6.470957 7.268607 7.112920 8.920279 8.828674 7.816476 9.804948 4.796977 5.089676 7.393143 7.908175 0.965144 0.000000 4.146692 4.238719 3.363948 1.849535 2.221596 3.004887 2.137799 2.514496 3.477123 4.847988 5.621187 3.173804 3.882018 7.378981 8.171527 0.000000 4.013785 6.211788 3.920892 4.635116 5.300428 7.220130 6.484251 5.125604 7.977922 6.075932 6.969604 4.081000 4.915039 5.078447 6.042010 4.775609 0.000000 3.979726 6.421897 4.154607 5.383550 5.940235 7.778144 7.111186 5.925340 8.596195 6.126759 6.962745 4.457709 5.197897 4.467002 5.409566 5.571185 1.038352 0.000000 3.390747 5.262336 3.508039 3.746537 4.351939 6.462006 5.784467 4.277461 7.226089 5.175833 6.096885 3.810391 4.714056 4.612368 5.571045 4.102944 1.025189 1.649698 0.000000 4.281913 6.806944 3.163928 5.245392 5.877466 6.613366 5.764728 5.884985 7.311064 6.778273 7.570911 2.718404 3.285990 6.898073 7.820248 4.407233 2.573722 3.060882 3.016336 0.000000 4.995610 7.246831 3.753682 5.243345 5.961004 6.675899 5.759342 5.781586 7.275002 7.333456 8.149318 3.144491 3.701591 7.683163 8.620059 4.285666 3.060740 3.734610 3.477616 0.965851 0.000000 3.598161 6.075147 2.265803 4.814477 5.328975 5.737527 4.924519 5.556372 6.464484 6.071103 6.821419 1.733749 2.328718 6.721993 7.611970 3.806769 2.979960 3.440096 3.120912 0.987892 1.557303 0.000000 4.307679 4.655181 3.198297 2.814996 3.060560 2.741468 1.760711 3.471742 3.190506 5.227134 5.916173 2.791606 3.322741 7.907939 8.694993 0.977652 5.183520 5.943814 4.627413 4.310380 4.152386 3.606767 0.000000 3.604435 4.567125 2.293701 3.193794 3.444411 3.105243 2.203383 3.985187 3.739779 4.971102 5.662870 1.812375 2.389073 7.375288 8.174525 1.552887 4.638991 5.307062 4.156110 3.576118 3.571809 2.768459 0.979898 0.000000 3.955549 6.357935 3.442634 4.737013 5.410665 6.894143 6.100769 5.303491 7.637951 6.266626 7.132591 3.398764 4.178053 5.751501 6.706022 4.474650 1.021213 1.672407 1.644923 1.553257 2.098479 2.053489 4.706078 4.077233 0.000000 3.614024 3.188599 5.070965 4.337186 4.091304 6.431436 6.328299 4.798306 7.209053 2.809046 3.508004 5.910445 6.619737 2.706912 3.185485 5.567566 4.980027 4.911267 4.092196 6.697581 7.262153 6.348695 6.265007 6.020767 5.605447 0.000000 3.168517 2.312831 4.671459 4.236066 3.813808 5.735399 5.736891 4.810975 6.532185 1.846398 2.533003 5.548555 6.173692 3.136335 3.530008 5.287120 5.343203 5.307481 4.425142 6.727464 7.303429 6.244486 5.899942 5.649579 5.821179 0.978717 0.000000 3.226375 3.278029 4.481020 3.628720 3.564855 6.088031 5.846038 4.116481 6.868099 3.049543 3.904012 5.244135 6.029313 3.007926 3.701955 4.833925 4.091063 4.138265 3.165446 5.838312 6.358686 5.537376 5.558404 5.306894 4.715333 0.977413 1.532279 0.000000 5.589011 7.200482 6.662582 7.137530 7.435817 9.801228 9.375696 7.519458 10.652198 6.649645 7.316265 7.311481 8.011053 2.769354 3.377699 8.015947 4.222342 3.485376 4.205031 6.521954 7.203249 6.750069 8.603276 8.076233 5.109872 4.394646 5.150094 4.178417 0.000000 6.357366 8.017912 7.451878 8.100217 8.383458 10.693458 10.283058 8.481309 11.558400 7.408662 8.012892 8.105740 8.758123 3.225275 3.625318 8.957675 5.033152 4.219881 5.107464 7.247619 7.952798 7.511580 9.522202 8.963766 5.881784 5.182651 5.920587 5.062871 0.965209 0.000000 5.040577 6.491862 6.302182 6.871446 7.047161 9.299515 8.956756 7.314933 10.168086 5.873433 6.479573 7.046045 7.711858 1.796157 2.409786 7.772804 4.447365 3.730058 4.246029 6.631842 7.362749 6.716642 8.352495 7.820889 5.283947 3.680351 4.381723 3.620631 0.982426 1.547321 0.000000 2.741296 3.833456 3.298786 2.735076 3.104236 5.484065 4.961579 3.364021 6.260254 3.822887 4.775748 3.830723 4.734736 4.141606 5.023455 3.509976 2.556524 2.957129 1.536722 4.069937 4.503020 3.826044 4.186793 3.857034 3.009093 2.844666 3.064145 1.894161 4.543879 5.493935 4.288493 0.000000 1.755355 3.351672 2.479195 3.062787 3.233292 5.029338 4.564913 3.866348 5.886187 3.226353 4.141443 3.169383 3.998503 3.984834 4.833804 3.459169 2.874451 3.110921 1.980502 3.907337 4.465266 3.474277 3.965450 3.476692 3.101932 2.893375 2.839488 2.113012 4.816426 5.718735 4.433370 0.988390 0.000000 3.185449 3.637091 3.468656 1.758180 2.234547 4.870154 4.319866 2.397913 5.563476 3.879950 4.840950 3.863406 4.786129 4.983027 5.817089 2.743904 3.145693 3.750653 2.156458 4.318622 4.572682 4.004649 3.546469 3.426570 3.451288 3.240204 3.345166 2.336847 5.439478 6.399245 5.194901 0.984970 1.567447 0.000000 4.220302 1.756478 4.620811 2.754020 1.788322 2.719685 2.972463 3.279689 3.241534 2.732994 3.228779 5.073715 5.595808 6.599008 7.083909 3.351633 6.541504 7.005189 5.571828 6.954894 7.168356 6.237669 3.850816 4.135898 6.613215 4.222733 3.587638 4.063732 8.178655 9.071603 7.602311 4.171561 3.950922 3.562748 0.000000 5.123950 2.333991 5.583794 3.352377 2.376700 3.218083 3.619518 3.655089 3.515204 3.291860 3.620241 6.026267 6.528166 7.169230 7.577329 4.105000 7.378981 7.848512 6.389948 7.882289 8.062438 7.182010 4.618557 5.007282 7.500433 4.668675 4.059022 4.632252 8.805546 9.687400 8.208975 4.952032 4.816335 4.313636 0.965617 0.000000 4.328578 2.282701 4.406349 3.031683 2.185472 1.741661 2.125814 3.622401 2.283294 3.208980 3.609561 4.726427 5.135610 7.235324 7.749271 3.057236 6.784309 7.290133 5.877099 6.824499 6.986849 6.034027 3.331516 3.668211 6.706656 5.024017 4.342884 4.793810 8.794376 9.691169 8.238085 4.609823 4.279816 3.975977 0.989299 1.563547 0.000000 4.341036 6.936326 4.849179 6.568688 6.992357 8.702556 8.132977 7.155206 9.581241 6.441358 7.162791 5.303107 5.895792 3.854855 4.696499 6.809040 2.535408 1.497609 2.966467 4.151523 4.950312 4.460872 7.142642 6.425140 3.028149 5.130284 5.544724 4.579238 2.751172 3.255210 2.993120 3.925079 3.894675 4.850104 7.821816 8.651822 8.154157 0.000000 3.652296 6.354717 4.333966 6.464315 6.766636 8.234365 7.741197 7.143075 9.147908 5.778568 6.431299 4.907376 5.422621 3.362119 4.173227 6.640995 2.953281 2.006768 3.151879 4.254272 5.139223 4.355440 6.923201 6.155565 3.309508 4.755936 5.036249 4.303784 3.038488 3.539215 2.963736 3.811302 3.553034 4.761128 7.391863 8.233196 7.699700 0.981995 0.000000 4.743047 7.015268 5.487565 6.717375 7.112397 9.104649 8.578714 7.228600 9.977354 6.494619 7.211832 6.020487 6.665968 3.348690 4.156521 7.209139 2.973826 2.022010 3.243939 4.971166 5.715844 5.266490 7.648664 7.002269 3.687290 4.799533 5.352128 4.335150 1.775700 2.307461 2.148145 4.019058 4.127976 4.965674 7.938084 8.703765 8.379951 0.986278 1.545889 0.000000 2.750281 5.319368 3.916319 6.440342 6.478594 7.525880 7.227632 7.232096 8.481805 4.571957 5.040859 4.728884 5.087339 2.732568 3.357068 6.594326 4.180392 3.472785 3.990905 5.090268 6.011253 4.831502 6.817334 6.034464 4.409434 4.165501 4.151840 3.996496 3.916058 4.385596 3.365650 3.993587 3.386438 4.880500 6.657272 7.468321 6.950298 2.786530 1.821838 3.056550 0.000000 3.360981 5.886897 4.446651 7.301793 7.288577 8.053413 7.810984 8.121313 9.017672 5.072363 5.391947 5.236476 5.439333 3.247084 3.656822 7.354183 5.030664 4.275905 4.912709 5.697545 6.645849 5.415343 7.496694 6.671861 5.176445 4.924572 4.830222 4.862980 4.533060 4.842731 3.971135 4.932647 4.268621 5.794712 7.320375 8.120345 7.564289 3.415187 2.450674 3.709095 0.965323 0.000000 0.982467 3.836677 2.391937 5.043115 4.986460 5.749541 5.472390 5.921876 6.706787 3.234778 3.809443 3.329871 3.740970 3.496806 4.177904 5.031909 3.961230 3.673582 3.476817 4.462425 5.286844 3.918186 5.209915 4.460328 4.001752 3.631491 3.319379 3.333624 4.958994 5.646943 4.384665 3.061431 2.170980 3.730219 5.063063 5.928269 5.250078 3.709595 2.901997 4.092566 1.777604 2.392265 0.000000 3.116535 5.170990 4.526234 6.446120 6.433769 7.787312 7.544419 7.172923 8.731389 4.374813 4.832705 5.394136 5.834080 1.761035 2.379068 6.865766 4.457007 3.749743 4.149220 5.757190 6.637597 5.524603 7.205474 6.508247 4.875272 3.539909 3.641370 3.529811 3.363096 3.826221 2.643649 3.955348 3.480876 4.860952 6.576390 7.310916 6.999541 3.021449 2.193006 2.968417 0.986068 1.560232 2.221738 0.000000 0.981161 2.300547 2.459118 4.212786 3.891695 4.483575 4.383349 5.110904 5.431230 1.798098 2.446751 3.411994 3.837638 4.087631 4.653165 4.304108 4.758804 4.744726 4.008900 5.188664 5.845097 4.478006 4.535043 3.982082 4.800437 3.181013 2.523293 3.004221 5.906954 6.673638 5.243817 3.019450 2.114206 3.332274 3.601338 4.438841 3.800014 5.059084 4.349979 5.322716 3.222554 3.772167 1.581471 3.356115 0.000000 3.794378 4.409451 5.390340 5.714564 5.586936 7.626298 7.480279 6.249436 8.485887 3.726376 4.253977 6.286797 6.912294 0.991484 1.567314 6.701622 4.952828 4.528718 4.312318 6.779738 7.498075 6.533945 7.289930 6.847248 5.629251 1.720821 2.209895 2.135321 3.240686 3.866850 2.337639 3.552343 3.448452 4.289091 5.713204 6.242479 6.405431 4.239300 3.778267 3.787537 3.115907 3.761312 3.353805 2.246637 3.586546 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:-.1356,-.1709,1.4916;-1.9249,-2.5982,.528;-1.0398,1.3013,1.5628;-2.331,-.1372,-2.172;-2.6715,-.9434,-1.7217;-4.8559,-.435,.7892;-4.458,.3768,.3912;-2.5416,-.239,-3.1084;-5.7761,-.4376,.4979;-1.1015,-2.7204,1.0553;-1.3043,-3.3808,1.729;-1.52,2.1572,1.4674;-1.8176,2.3987,2.3534;3.2899,-2.2295,.379;3.6715,-3.0518,.7102;-3.1105,1.1387,-1.0833;1.5311,2.2507,-1.2413;2.378,2.0106,-.6904;.9787,1.3894,-1.305;.1085,3.8867,.1457;-.4512,4.4335,-.4205;-.51,3.3085,.6547;-3.5482,1.6677,-.3873;-2.8412,1.8681,.2609;.9761,2.9224,-.7088;.9356,-2.6803,-.8784;.2636,-2.831,-.183;.7531,-1.7651,-1.169;4.7348,-.4997,-1.2302;5.6775,-.5958,-1.0467;4.2948,-1.1892,-.6859;.2247,.0533,-1.2167;.0465,-.0005,-.246;-.6628,.0325,-1.6434;-3.2431,-2.1676,-.5501;-3.7269,-2.9165,-.9208;-3.9073,-1.6276,-.0542;3.5768,1.6053,.1104;3.2345,1.0951,.8765;4.0647,.9296,-.417;2.5649,-.1622,2.0122;2.9103,-.2323,2.9109;.8034,-.2079,1.7782;2.8774,-.9661,1.5344;-.476,-1.0911,1.4882;2.4418,-2.4752,-.0719; 0.3644207 0.2088286 0.1665617 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= 1.15D-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= 524 522 523 523 524 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.67171410943 -1147.67171411 1 1.143719917090e+03 -5.582241898224e+03 1.846672662524e+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= 6.33D+01 1.08D+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= 1.70D+00 1.31D-01. 138 vectors produced by pass 2 Test12= 3.31D-14 1.00D-09 XBig12= 1.76D-02 1.26D-02. 138 vectors produced by pass 3 Test12= 3.31D-14 1.00D-09 XBig12= 4.76D-05 4.50D-04. 138 vectors produced by pass 4 Test12= 3.31D-14 1.00D-09 XBig12= 7.51D-08 1.78D-05. 71 vectors produced by pass 5 Test12= 3.31D-14 1.00D-09 XBig12= 8.54D-11 4.76D-07. 5 vectors produced by pass 6 Test12= 3.31D-14 1.00D-09 XBig12= 5.75D-14 1.76D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 766 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 168.693 0.141 167.300 -0.537 -0.184 160.444 155.747 0.164 154.851 0.119 -1.177 150.541 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT18867.400S Tue Nov 5 19:09:28 2024 -19.16983 -19.13561 -19.13481 -19.13442 -19.13438 -19.13419 -19.13194 -19.13184 -19.12892 -19.12693 -19.12601 -19.12498 -19.12390 -19.11912 -19.11494 -1.07517 -1.03547 -1.03176 -1.03011 -1.02478 -1.02298 -1.02056 -1.01729 -1.01586 -1.01145 -1.00947 -1.00660 -1.00078 -0.99795 -0.99551 -0.57168 -0.56678 -0.55189 -0.54988 -0.54794 -0.54475 -0.54209 -0.54022 -0.53988 -0.53649 -0.53524 -0.53410 -0.52976 -0.52912 -0.52603 -0.52360 -0.44833 -0.44322 -0.43701 -0.43307 -0.42975 -0.41530 -0.41359 -0.40802 -0.40289 -0.39856 -0.39533 -0.38994 -0.38652 -0.38174 -0.37119 -0.33972 -0.33647 -0.33541 -0.33392 -0.33310 -0.33131 -0.33049 -0.32922 -0.32850 -0.32645 -0.32458 -0.32359 -0.32015 -0.31708 -0.00448 0.01843 0.02779 0.04238 0.04947 0.05871 0.05978 0.06782 0.07648 0.08184 0.09556 0.09752 0.10220 0.11001 0.11122 0.11508 0.11806 0.12689 0.13018 0.13491 0.13695 0.14148 0.14618 0.15017 0.15216 0.16300 0.16462 0.16612 0.17257 0.17608 0.17842 0.17968 0.18705 0.19021 0.19409 0.19896 0.20241 0.20539 0.21069 0.21796 0.21861 0.22092 0.22481 0.23092 0.23313 0.23748 0.23957 0.24860 0.25101 0.25554 0.25859 0.26211 0.26350 0.26577 0.26781 0.27307 0.27532 0.27797 0.27961 0.28429 0.28603 0.29005 0.29311 0.29712 0.29758 0.30276 0.30488 0.30873 0.31211 0.31740 0.32520 0.32802 0.34274 0.34914 0.36031 0.37112 0.37470 0.39261 0.39400 0.40082 0.41290 0.42337 0.43696 0.45706 0.46238 0.46893 0.47109 0.47367 0.47845 0.50362 0.51166 0.51683 0.52179 0.53058 0.53417 0.54454 0.55113 0.55471 0.56154 0.56439 0.56629 0.57013 0.58490 0.59318 0.60129 0.60257 0.61364 0.61771 0.62270 0.62956 0.63211 0.64028 0.64458 0.64925 0.65138 0.66534 0.66897 0.68889 0.70001 0.70858 0.71923 0.73604 0.93898 0.94251 0.95666 0.96060 0.96848 0.97743 0.97793 0.98264 0.99264 1.00036 1.00265 1.00483 1.01010 1.02051 1.02462 1.03846 1.03961 1.04557 1.05012 1.05245 1.05494 1.06154 1.06452 1.07243 1.07780 1.08429 1.08953 1.09339 1.09616 1.10096 1.10802 1.11284 1.11475 1.11885 1.12465 1.13057 1.13675 1.14077 1.14271 1.14721 1.15090 1.16633 1.17534 1.17775 1.18813 1.21813 1.23421 1.24466 1.24540 1.26215 1.26232 1.28543 1.29033 1.29623 1.29825 1.30224 1.30280 1.31118 1.32072 1.32577 1.33648 1.33881 1.34382 1.35911 1.36379 1.37205 1.37877 1.38239 1.38903 1.39801 1.40703 1.41751 1.42090 1.43458 1.44592 1.45074 1.45475 1.46345 1.47541 1.47896 1.48840 1.50121 1.51227 1.52547 1.53627 1.54711 1.55422 1.56288 1.57370 1.58210 1.58957 1.59634 1.60162 1.60808 1.61365 1.61858 1.63173 1.63365 1.64729 1.64984 1.65571 1.68104 1.68822 1.69998 1.70273 1.71537 1.72953 1.73233 1.73800 1.74655 1.76206 1.76512 1.78438 1.79835 1.81111 1.82363 1.84125 1.85219 1.87384 1.89061 1.90021 2.01591 2.02558 2.02676 2.03231 2.03447 2.03976 2.04587 2.04795 2.05571 2.18802 2.21356 2.23092 2.24590 2.26897 2.27577 2.28454 2.30006 2.30544 2.31663 2.32280 2.33703 2.34341 2.35283 2.36639 2.39142 2.39830 2.40394 2.43481 2.44776 2.45175 2.47830 2.52634 2.55462 2.57470 2.57844 2.58360 2.59078 2.59964 2.60680 2.61231 2.64663 2.68974 2.69572 2.70888 2.71028 2.71858 2.72693 2.72923 2.74001 2.75609 2.76124 2.77085 2.78376 2.78864 2.79998 2.81703 2.83441 2.85260 2.85911 2.87468 2.88597 2.91315 2.92750 3.06501 3.06567 3.08042 3.08558 3.09030 3.09871 3.10240 3.10758 3.11163 3.11322 3.12498 3.13089 3.13274 3.13440 3.13580 3.13974 3.14763 3.14993 3.15572 3.15927 3.16057 3.16546 3.16777 3.17710 3.18948 3.20116 3.20478 3.22594 3.28288 3.28895 3.29339 3.29612 3.30175 3.30665 3.30832 3.31516 3.31874 3.32575 3.33054 3.34321 3.34700 3.35446 3.36686 3.39529 3.50672 3.67344 3.68674 3.69953 3.69980 3.70688 3.71036 3.72119 3.73434 3.74117 3.74472 3.74706 3.75398 3.78392 3.79670 3.86810 3.89438 3.90602 3.91830 3.91892 3.92184 3.92517 3.92941 3.93084 3.93799 3.93933 3.94548 3.95135 3.96140 3.97192 3.99837 4.96513 4.98880 4.99990 5.00284 5.02451 5.02853 5.03638 5.04529 5.05227 5.05931 5.07338 5.07641 5.10713 5.12336 5.19241 5.37765 5.38197 5.38970 5.39705 5.41617 5.42808 5.45406 5.46090 5.47530 5.47861 5.49213 5.49503 5.50597 5.54149 5.63974 5.64919 5.65250 5.65642 5.66120 5.67396 5.67594 5.68081 5.68676 5.69845 5.71337 5.72453 5.73635 5.75369 5.76473 5.78437 49.85810 49.87332 49.87935 49.89602 49.90288 49.91255 49.91470 49.92416 49.92694 49.93091 49.94303 49.95063 49.96053 49.96798 49.98891 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 -0.786979 0.403410 0.399558 -0.740051 0.388337 -0.752582 0.420513 0.351737 0.323064 -0.760343 0.355758 -0.727375 0.337664 -0.765951 0.339305 0.389669 -0.707794 0.514020 0.489401 -0.747531 0.330772 0.437415 -0.801123 0.411744 0.517897 -0.737757 0.384446 0.356105 -0.746264 0.324271 0.420261 -0.866923 0.430298 0.475945 -0.735273 0.339982 0.429506 -0.765980 0.384982 0.415740 -0.730779 0.351995 0.407900 0.403609 0.408289 0.429111 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 0.029211 0.000024 -0.009006 -0.001175 0.009847 0.002465 0.813523 0.020656 0.000289 0.002793 -0.001732 0.039321 0.034216 0.034742 0.024826 1.00000 -1.16310531e+00 -2.56325119e+00 1.56347576e+00 1.68692810e+02 1.40636473e-01 1.67300486e+02 -5.36886371e-01 -1.83598072e-01 1.60443707e+02 -12.2803 -6.1008 -0.0004 0.0010 0.0012 2.2822 19.7956 21.0668 27.8476 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.5011 20.4371 27.6469 36.7856 39.0537 47.1941 47.8151 56.1032 57.4499 61.7104 67.0013 78.3214 80.0377 88.2541 90.8594 101.3233 105.6400 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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF324/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 CONF324 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 1444.2085566122 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) -0.0479475568 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.165716 0.000000 1.729183 4.130465 0.000000 4.271083 3.675779 4.205333 0.000000 4.165611 2.890879 4.299888 0.984134 0.000000 4.779562 3.652163 4.263384 3.902844 3.366740 0.000000 4.493685 3.909655 3.729802 3.370096 3.065709 0.987835 0.000000 5.191621 4.378332 5.142744 0.965208 1.560726 4.537126 4.037116 0.000000 5.733511 4.415960 5.156593 4.368888 3.849873 0.965161 1.553087 4.848398 0.000000 2.761008 0.985405 4.054112 4.312798 3.651689 4.403337 4.615115 5.056507 5.231985 0.000000 3.424251 1.562050 4.692558 5.176155 4.440471 4.709036 5.084757 5.899358 5.493193 0.964887 0.000000 2.708684 4.864172 0.985973 4.377964 4.594524 4.278809 3.599986 5.265246 5.078121 4.912822 5.548360 0.000000 3.189806 5.320989 1.560248 5.212791 5.339028 4.439401 3.861352 6.108408 5.211229 5.329477 5.835786 0.965398 0.000000 4.148504 5.229999 5.710915 6.517696 6.450239 8.351249 8.174502 7.080350 9.242185 4.470263 4.924897 6.600198 7.169782 0.000000 4.837836 5.617772 6.470957 7.268607 7.112920 8.920279 8.828674 7.816476 9.804948 4.796977 5.089676 7.393143 7.908175 0.965144 0.000000 4.146692 4.238719 3.363948 1.849535 2.221596 3.004887 2.137799 2.514496 3.477123 4.847988 5.621187 3.173804 3.882018 7.378981 8.171527 0.000000 4.013785 6.211788 3.920892 4.635116 5.300428 7.220130 6.484251 5.125604 7.977922 6.075932 6.969604 4.081000 4.915039 5.078447 6.042010 4.775609 0.000000 3.979726 6.421897 4.154607 5.383550 5.940235 7.778144 7.111186 5.925340 8.596195 6.126759 6.962745 4.457709 5.197897 4.467002 5.409566 5.571185 1.038352 0.000000 3.390747 5.262336 3.508039 3.746537 4.351939 6.462006 5.784467 4.277461 7.226089 5.175833 6.096885 3.810391 4.714056 4.612368 5.571045 4.102944 1.025189 1.649698 0.000000 4.281913 6.806944 3.163928 5.245392 5.877466 6.613366 5.764728 5.884985 7.311064 6.778273 7.570911 2.718404 3.285990 6.898073 7.820248 4.407233 2.573722 3.060882 3.016336 0.000000 4.995610 7.246831 3.753682 5.243345 5.961004 6.675899 5.759342 5.781586 7.275002 7.333456 8.149318 3.144491 3.701591 7.683163 8.620059 4.285666 3.060740 3.734610 3.477616 0.965851 0.000000 3.598161 6.075147 2.265803 4.814477 5.328975 5.737527 4.924519 5.556372 6.464484 6.071103 6.821419 1.733749 2.328718 6.721993 7.611970 3.806769 2.979960 3.440096 3.120912 0.987892 1.557303 0.000000 4.307679 4.655181 3.198297 2.814996 3.060560 2.741468 1.760711 3.471742 3.190506 5.227134 5.916173 2.791606 3.322741 7.907939 8.694993 0.977652 5.183520 5.943814 4.627413 4.310380 4.152386 3.606767 0.000000 3.604435 4.567125 2.293701 3.193794 3.444411 3.105243 2.203383 3.985187 3.739779 4.971102 5.662870 1.812375 2.389073 7.375288 8.174525 1.552887 4.638991 5.307062 4.156110 3.576118 3.571809 2.768459 0.979898 0.000000 3.955549 6.357935 3.442634 4.737013 5.410665 6.894143 6.100769 5.303491 7.637951 6.266626 7.132591 3.398764 4.178053 5.751501 6.706022 4.474650 1.021213 1.672407 1.644923 1.553257 2.098479 2.053489 4.706078 4.077233 0.000000 3.614024 3.188599 5.070965 4.337186 4.091304 6.431436 6.328299 4.798306 7.209053 2.809046 3.508004 5.910445 6.619737 2.706912 3.185485 5.567566 4.980027 4.911267 4.092196 6.697581 7.262153 6.348695 6.265007 6.020767 5.605447 0.000000 3.168517 2.312831 4.671459 4.236066 3.813808 5.735399 5.736891 4.810975 6.532185 1.846398 2.533003 5.548555 6.173692 3.136335 3.530008 5.287120 5.343203 5.307481 4.425142 6.727464 7.303429 6.244486 5.899942 5.649579 5.821179 0.978717 0.000000 3.226375 3.278029 4.481020 3.628720 3.564855 6.088031 5.846038 4.116481 6.868099 3.049543 3.904012 5.244135 6.029313 3.007926 3.701955 4.833925 4.091063 4.138265 3.165446 5.838312 6.358686 5.537376 5.558404 5.306894 4.715333 0.977413 1.532279 0.000000 5.589011 7.200482 6.662582 7.137530 7.435817 9.801228 9.375696 7.519458 10.652198 6.649645 7.316265 7.311481 8.011053 2.769354 3.377699 8.015947 4.222342 3.485376 4.205031 6.521954 7.203249 6.750069 8.603276 8.076233 5.109872 4.394646 5.150094 4.178417 0.000000 6.357366 8.017912 7.451878 8.100217 8.383458 10.693458 10.283058 8.481309 11.558400 7.408662 8.012892 8.105740 8.758123 3.225275 3.625318 8.957675 5.033152 4.219881 5.107464 7.247619 7.952798 7.511580 9.522202 8.963766 5.881784 5.182651 5.920587 5.062871 0.965209 0.000000 5.040577 6.491862 6.302182 6.871446 7.047161 9.299515 8.956756 7.314933 10.168086 5.873433 6.479573 7.046045 7.711858 1.796157 2.409786 7.772804 4.447365 3.730058 4.246029 6.631842 7.362749 6.716642 8.352495 7.820889 5.283947 3.680351 4.381723 3.620631 0.982426 1.547321 0.000000 2.741296 3.833456 3.298786 2.735076 3.104236 5.484065 4.961579 3.364021 6.260254 3.822887 4.775748 3.830723 4.734736 4.141606 5.023455 3.509976 2.556524 2.957129 1.536722 4.069937 4.503020 3.826044 4.186793 3.857034 3.009093 2.844666 3.064145 1.894161 4.543879 5.493935 4.288493 0.000000 1.755355 3.351672 2.479195 3.062787 3.233292 5.029338 4.564913 3.866348 5.886187 3.226353 4.141443 3.169383 3.998503 3.984834 4.833804 3.459169 2.874451 3.110921 1.980502 3.907337 4.465266 3.474277 3.965450 3.476692 3.101932 2.893375 2.839488 2.113012 4.816426 5.718735 4.433370 0.988390 0.000000 3.185449 3.637091 3.468656 1.758180 2.234547 4.870154 4.319866 2.397913 5.563476 3.879950 4.840950 3.863406 4.786129 4.983027 5.817089 2.743904 3.145693 3.750653 2.156458 4.318622 4.572682 4.004649 3.546469 3.426570 3.451288 3.240204 3.345166 2.336847 5.439478 6.399245 5.194901 0.984970 1.567447 0.000000 4.220302 1.756478 4.620811 2.754020 1.788322 2.719685 2.972463 3.279689 3.241534 2.732994 3.228779 5.073715 5.595808 6.599008 7.083909 3.351633 6.541504 7.005189 5.571828 6.954894 7.168356 6.237669 3.850816 4.135898 6.613215 4.222733 3.587638 4.063732 8.178655 9.071603 7.602311 4.171561 3.950922 3.562748 0.000000 5.123950 2.333991 5.583794 3.352377 2.376700 3.218083 3.619518 3.655089 3.515204 3.291860 3.620241 6.026267 6.528166 7.169230 7.577329 4.105000 7.378981 7.848512 6.389948 7.882289 8.062438 7.182010 4.618557 5.007282 7.500433 4.668675 4.059022 4.632252 8.805546 9.687400 8.208975 4.952032 4.816335 4.313636 0.965617 0.000000 4.328578 2.282701 4.406349 3.031683 2.185472 1.741661 2.125814 3.622401 2.283294 3.208980 3.609561 4.726427 5.135610 7.235324 7.749271 3.057236 6.784309 7.290133 5.877099 6.824499 6.986849 6.034027 3.331516 3.668211 6.706656 5.024017 4.342884 4.793810 8.794376 9.691169 8.238085 4.609823 4.279816 3.975977 0.989299 1.563547 0.000000 4.341036 6.936326 4.849179 6.568688 6.992357 8.702556 8.132977 7.155206 9.581241 6.441358 7.162791 5.303107 5.895792 3.854855 4.696499 6.809040 2.535408 1.497609 2.966467 4.151523 4.950312 4.460872 7.142642 6.425140 3.028149 5.130284 5.544724 4.579238 2.751172 3.255210 2.993120 3.925079 3.894675 4.850104 7.821816 8.651822 8.154157 0.000000 3.652296 6.354717 4.333966 6.464315 6.766636 8.234365 7.741197 7.143075 9.147908 5.778568 6.431299 4.907376 5.422621 3.362119 4.173227 6.640995 2.953281 2.006768 3.151879 4.254272 5.139223 4.355440 6.923201 6.155565 3.309508 4.755936 5.036249 4.303784 3.038488 3.539215 2.963736 3.811302 3.553034 4.761128 7.391863 8.233196 7.699700 0.981995 0.000000 4.743047 7.015268 5.487565 6.717375 7.112397 9.104649 8.578714 7.228600 9.977354 6.494619 7.211832 6.020487 6.665968 3.348690 4.156521 7.209139 2.973826 2.022010 3.243939 4.971166 5.715844 5.266490 7.648664 7.002269 3.687290 4.799533 5.352128 4.335150 1.775700 2.307461 2.148145 4.019058 4.127976 4.965674 7.938084 8.703765 8.379951 0.986278 1.545889 0.000000 2.750281 5.319368 3.916319 6.440342 6.478594 7.525880 7.227632 7.232096 8.481805 4.571957 5.040859 4.728884 5.087339 2.732568 3.357068 6.594326 4.180392 3.472785 3.990905 5.090268 6.011253 4.831502 6.817334 6.034464 4.409434 4.165501 4.151840 3.996496 3.916058 4.385596 3.365650 3.993587 3.386438 4.880500 6.657272 7.468321 6.950298 2.786530 1.821838 3.056550 0.000000 3.360981 5.886897 4.446651 7.301793 7.288577 8.053413 7.810984 8.121313 9.017672 5.072363 5.391947 5.236476 5.439333 3.247084 3.656822 7.354183 5.030664 4.275905 4.912709 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2.300547 2.459118 4.212786 3.891695 4.483575 4.383349 5.110904 5.431230 1.798098 2.446751 3.411994 3.837638 4.087631 4.653165 4.304108 4.758804 4.744726 4.008900 5.188664 5.845097 4.478006 4.535043 3.982082 4.800437 3.181013 2.523293 3.004221 5.906954 6.673638 5.243817 3.019450 2.114206 3.332274 3.601338 4.438841 3.800014 5.059084 4.349979 5.322716 3.222554 3.772167 1.581471 3.356115 0.000000 3.794378 4.409451 5.390340 5.714564 5.586936 7.626298 7.480279 6.249436 8.485887 3.726376 4.253977 6.286797 6.912294 0.991484 1.567314 6.701622 4.952828 4.528718 4.312318 6.779738 7.498075 6.533945 7.289930 6.847248 5.629251 1.720821 2.209895 2.135321 3.240686 3.866850 2.337639 3.552343 3.448452 4.289091 5.713204 6.242479 6.405431 4.239300 3.778267 3.787537 3.115907 3.761312 3.353805 2.246637 3.586546 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:-.1356,-.1709,1.4916;-1.9249,-2.5982,.528;-1.0398,1.3013,1.5628;-2.331,-.1372,-2.172;-2.6715,-.9434,-1.7217;-4.8559,-.435,.7892;-4.458,.3768,.3912;-2.5416,-.239,-3.1084;-5.7761,-.4376,.4979;-1.1015,-2.7204,1.0553;-1.3043,-3.3808,1.729;-1.52,2.1572,1.4674;-1.8176,2.3987,2.3534;3.2899,-2.2295,.379;3.6715,-3.0518,.7102;-3.1105,1.1387,-1.0833;1.5311,2.2507,-1.2413;2.378,2.0106,-.6904;.9787,1.3894,-1.305;.1085,3.8867,.1457;-.4512,4.4335,-.4205;-.51,3.3085,.6547;-3.5482,1.6677,-.3873;-2.8412,1.8681,.2609;.9761,2.9224,-.7088;.9356,-2.6803,-.8784;.2636,-2.831,-.183;.7531,-1.7651,-1.169;4.7348,-.4997,-1.2302;5.6775,-.5958,-1.0467;4.2948,-1.1892,-.6859;.2247,.0533,-1.2167;.0465,-.0005,-.246;-.6628,.0325,-1.6434;-3.2431,-2.1676,-.5501;-3.7269,-2.9165,-.9208;-3.9073,-1.6276,-.0542;3.5768,1.6053,.1104;3.2345,1.0951,.8765;4.0647,.9296,-.417;2.5649,-.1622,2.0122;2.9103,-.2323,2.9109;.8034,-.2079,1.7782;2.8774,-.9661,1.5344;-.476,-1.0911,1.4882;2.4418,-2.4752,-.0719; 0.3644207 0.2088286 0.1665617 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= 1.15D-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= 524 522 523 523 524 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.67171410949 -1147.67171411 1 1.143719930323e+03 -5.582241904250e+03 1.846672655316e+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. PT266.300S Tue Nov 5 19:10:33 2024 -19.16983 -19.13561 -19.13481 -19.13442 -19.13439 -19.13419 -19.13194 -19.13184 -19.12891 -19.12693 -19.12601 -19.12498 -19.12390 -19.11912 -19.11494 -1.07517 -1.03547 -1.03176 -1.03011 -1.02478 -1.02298 -1.02056 -1.01729 -1.01586 -1.01145 -1.00947 -1.00660 -1.00078 -0.99795 -0.99551 -0.57168 -0.56678 -0.55189 -0.54988 -0.54794 -0.54475 -0.54209 -0.54022 -0.53988 -0.53649 -0.53524 -0.53410 -0.52976 -0.52912 -0.52603 -0.52360 -0.44833 -0.44322 -0.43701 -0.43307 -0.42975 -0.41530 -0.41359 -0.40802 -0.40289 -0.39856 -0.39533 -0.38994 -0.38652 -0.38174 -0.37119 -0.33972 -0.33647 -0.33541 -0.33392 -0.33310 -0.33131 -0.33049 -0.32922 -0.32850 -0.32645 -0.32458 -0.32359 -0.32015 -0.31708 -0.00448 0.01843 0.02779 0.04238 0.04947 0.05871 0.05978 0.06782 0.07648 0.08184 0.09556 0.09752 0.10220 0.11001 0.11122 0.11508 0.11806 0.12689 0.13018 0.13491 0.13695 0.14148 0.14618 0.15017 0.15216 0.16300 0.16462 0.16612 0.17257 0.17608 0.17842 0.17968 0.18705 0.19021 0.19409 0.19896 0.20241 0.20539 0.21069 0.21796 0.21861 0.22092 0.22481 0.23092 0.23313 0.23748 0.23957 0.24860 0.25101 0.25554 0.25859 0.26211 0.26350 0.26577 0.26781 0.27307 0.27532 0.27797 0.27961 0.28429 0.28603 0.29005 0.29311 0.29712 0.29758 0.30276 0.30488 0.30873 0.31211 0.31740 0.32520 0.32802 0.34274 0.34914 0.36031 0.37112 0.37470 0.39261 0.39400 0.40082 0.41290 0.42337 0.43696 0.45706 0.46238 0.46893 0.47109 0.47367 0.47845 0.50362 0.51166 0.51683 0.52179 0.53058 0.53417 0.54454 0.55113 0.55471 0.56154 0.56439 0.56629 0.57013 0.58490 0.59318 0.60129 0.60257 0.61364 0.61771 0.62270 0.62956 0.63211 0.64028 0.64458 0.64925 0.65138 0.66534 0.66897 0.68889 0.70001 0.70858 0.71923 0.73604 0.93898 0.94251 0.95666 0.96060 0.96848 0.97743 0.97793 0.98264 0.99264 1.00036 1.00265 1.00483 1.01010 1.02051 1.02462 1.03846 1.03961 1.04557 1.05012 1.05245 1.05494 1.06154 1.06452 1.07243 1.07780 1.08429 1.08953 1.09339 1.09616 1.10096 1.10802 1.11284 1.11475 1.11885 1.12465 1.13057 1.13675 1.14077 1.14271 1.14721 1.15090 1.16633 1.17534 1.17775 1.18813 1.21813 1.23421 1.24466 1.24540 1.26215 1.26232 1.28543 1.29033 1.29623 1.29825 1.30224 1.30280 1.31118 1.32072 1.32577 1.33648 1.33881 1.34382 1.35911 1.36378 1.37205 1.37877 1.38239 1.38903 1.39801 1.40703 1.41751 1.42090 1.43458 1.44592 1.45074 1.45475 1.46345 1.47541 1.47896 1.48840 1.50121 1.51227 1.52547 1.53627 1.54711 1.55422 1.56288 1.57370 1.58210 1.58957 1.59634 1.60162 1.60808 1.61365 1.61858 1.63173 1.63365 1.64729 1.64984 1.65571 1.68104 1.68822 1.69998 1.70273 1.71537 1.72953 1.73233 1.73800 1.74655 1.76206 1.76512 1.78438 1.79835 1.81111 1.82363 1.84125 1.85219 1.87384 1.89061 1.90021 2.01591 2.02558 2.02676 2.03231 2.03447 2.03976 2.04587 2.04795 2.05571 2.18802 2.21356 2.23092 2.24590 2.26897 2.27577 2.28454 2.30006 2.30544 2.31663 2.32280 2.33703 2.34341 2.35283 2.36639 2.39142 2.39830 2.40394 2.43481 2.44776 2.45175 2.47830 2.52634 2.55462 2.57470 2.57844 2.58360 2.59078 2.59964 2.60680 2.61231 2.64663 2.68974 2.69572 2.70888 2.71028 2.71858 2.72693 2.72923 2.74001 2.75609 2.76124 2.77085 2.78376 2.78864 2.79998 2.81703 2.83441 2.85260 2.85911 2.87468 2.88597 2.91315 2.92750 3.06501 3.06567 3.08042 3.08558 3.09030 3.09871 3.10240 3.10758 3.11163 3.11322 3.12498 3.13089 3.13274 3.13440 3.13580 3.13974 3.14763 3.14993 3.15573 3.15927 3.16057 3.16546 3.16777 3.17710 3.18948 3.20116 3.20478 3.22594 3.28288 3.28895 3.29339 3.29612 3.30175 3.30665 3.30832 3.31516 3.31874 3.32575 3.33054 3.34321 3.34700 3.35446 3.36686 3.39529 3.50672 3.67344 3.68674 3.69953 3.69980 3.70688 3.71036 3.72119 3.73434 3.74117 3.74472 3.74706 3.75398 3.78392 3.79670 3.86810 3.89438 3.90602 3.91830 3.91892 3.92184 3.92517 3.92941 3.93084 3.93799 3.93933 3.94548 3.95135 3.96140 3.97192 3.99837 4.96513 4.98880 4.99990 5.00284 5.02451 5.02853 5.03638 5.04529 5.05227 5.05931 5.07338 5.07641 5.10713 5.12336 5.19241 5.37765 5.38197 5.38970 5.39705 5.41617 5.42808 5.45406 5.46090 5.47530 5.47861 5.49213 5.49502 5.50597 5.54149 5.63974 5.64919 5.65250 5.65642 5.66120 5.67396 5.67594 5.68081 5.68676 5.69845 5.71337 5.72453 5.73635 5.75369 5.76473 5.78437 49.85810 49.87332 49.87935 49.89602 49.90288 49.91255 49.91470 49.92416 49.92694 49.93091 49.94303 49.95063 49.96053 49.96798 49.98891 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 -0.786979 0.403410 0.399558 -0.740052 0.388338 -0.752583 0.420513 0.351738 0.323064 -0.760343 0.355758 -0.727375 0.337664 -0.765951 0.339304 0.389669 -0.707794 0.514020 0.489401 -0.747530 0.330771 0.437415 -0.801124 0.411744 0.517897 -0.737758 0.384446 0.356105 -0.746265 0.324271 0.420262 -0.866922 0.430298 0.475945 -0.735273 0.339982 0.429506 -0.765980 0.384982 0.415740 -0.730779 0.351995 0.407901 0.403610 0.408289 0.429111 1.00000 -2.9563 -6.5151 3.9740 8.1841 -46.9077 -74.7004 -80.4823 -1.0374 26.4527 -8.1187 20.4558 -7.3369 -13.1189 -1.0374 26.4527 -8.1187 13.8655 -54.3599 28.8880 -53.2949 -175.2967 6.6006 -25.2277 -3.9994 33.9550 -49.3161 -2776.6848 -1912.9519 -685.9318 6.7269 295.1430 -52.7469 -210.0633 244.9576 18.2532 -964.7105 -848.9709 -471.3653 39.8245 24.2181 -6.7313 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 05-Nov-2024 0 Wavefunction 14H2OH3O CONF324water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.6717141 RMSD=4.452e-09 Dipole=-0.2140519,-0.0252878,3.2126417 Quadrupole=11.9831441,-6.0341095,-5.9490346,-21.6121277,3.7670663,3.5966797 PG=C01 [X(H31O15)] 0 -1.1385336161 -0.5323371556 0.8295815362 0 1.0537312566 -0.2319550911 3.0935393333 0 -1.0110169841 -2.0514636587 0.0134509979 0 3.0471419136 -0.9513330553 0.0901807273 0 3.0013308907 -0.9255654407 1.0729098171 0 1.9394053299 -3.7387434977 2.5872692894 0 1.9108309958 -3.7418954368 1.5998526749 0 3.9567735686 -0.7310382364 -0.1457590798 0 2.6588310219 -4.3370335769 2.8239380898 0 0.2111544971 0.278997227 3.0974539292 0 -0.1200709768 0.2522958285 4.0033145931 0 -0.8462373421 -2.852498618 -0.5373057379 0 -1.477566366 -3.5188730487 -0.238370512 0 -1.589652574 3.5892972268 0.6928217301 0 -1.906563979 4.2150763938 1.3557476619 0 2.2987594778 -2.6211665592 -0.1788162671 0 -0.1823815182 0.3598651112 -2.9651808442 0 -1.0342257776 0.9449827525 -2.8643135886 0 0.3207668985 0.4327541186 -2.0749333692 0 -0.9156579426 -2.1003554855 -3.1486619011 0 -0.2580524085 -2.6294367644 -3.6182317745 0 -0.9101990203 -2.4315706618 -2.2179648666 0 1.8435747965 -3.4855538672 -0.140799516 0 0.8988452884 -3.2817668194 -0.302530516 0 -0.4676411654 -0.6153152339 -3.0677748273 0 0.7631983409 2.4794430748 1.4409435235 0 0.5593431865 1.8088372154 2.1240378146 0 0.9254911292 1.9403331078 0.6419702422 0 -1.324295492 4.3012296132 -1.9702699206 0 -1.9466852248 5.0080667156 -2.1815513338 0 -1.4192812875 4.1547151157 -1.0034853235 0 0.8918643725 0.5592234652 -0.6538891281 0 0.1844271759 0.1160793162 -0.1246726743 0 1.7108957305 0.0428170524 -0.4731208278 0 2.5528980691 -1.0973556733 2.7955508952 0 3.2552606423 -0.9272969615 3.4360055272 0 2.3797438247 -2.0708626364 2.8273937279 0 -2.2451562727 1.8019432666 -2.6591307392 0 -2.6100432112 1.5546544041 -1.7816232982 0 -1.9286591072 2.7263748081 -2.5249668119 0 -2.9714595745 1.3387735915 -0.0090921359 0 -3.8865516946 1.3283297271 0.2980656593 0 -1.8563252688 0.1035246315 0.6158163931 0 -2.581182051 2.1826603631 0.3193409074 0 -0.7841777247 -0.286705446 1.7109291515 0 -0.7278862821 3.2343679578 1.0310881335 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:-1.1385,-.5323,.8296;1.0537,-.232,3.0935;-1.011,-2.0515,.0135;3.0471,-.9513,.0902;3.0013,-.9256,1.0729;1.9394,-3.7387,2.5873;1.9108,-3.7419,1.5999;3.9568,-.731,-.1458;2.6588,-4.337,2.8239;.2112,.279,3.0975;-.1201,.2523,4.0033;-.8462,-2.8525,-.5373;-1.4776,-3.5189,-.2384;-1.5897,3.5893,.6928;-1.9066,4.2151,1.3557;2.2988,-2.6212,-.1788;-.1824,.3599,-2.9652;-1.0342,.945,-2.8643;.3208,.4328,-2.0749;-.9157,-2.1004,-3.1487;-.2581,-2.6294,-3.6182;-.9102,-2.4316,-2.218;1.8436,-3.4856,-.1408;.8988,-3.2818,-.3025;-.4676,-.6153,-3.0678;.7632,2.4794,1.4409;.5593,1.8088,2.124;.9255,1.9403,.642;-1.3243,4.3012,-1.9703;-1.9467,5.0081,-2.1816;-1.4193,4.1547,-1.0035;.8919,.5592,-.6539;.1844,.1161,-.1247;1.7109,.0428,-.4731;2.5529,-1.0974,2.7956;3.2553,-.9273,3.436;2.3797,-2.0709,2.8274;-2.2452,1.8019,-2.6591;-2.61,1.5547,-1.7816;-1.9287,2.7264,-2.525;-2.9715,1.3388,-.0091;-3.8866,1.3283,.2981;-1.8563,.1035,.6158;-2.5812,2.1827,.3193;-.7842,-.2867,1.7109;-.7279,3.2344,1.0311; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF324/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 CONF324 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 1444.2085566122 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) -0.0479475568 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.165716 0.000000 1.729183 4.130465 0.000000 4.271083 3.675779 4.205333 0.000000 4.165611 2.890879 4.299888 0.984134 0.000000 4.779562 3.652163 4.263384 3.902844 3.366740 0.000000 4.493685 3.909655 3.729802 3.370096 3.065709 0.987835 0.000000 5.191621 4.378332 5.142744 0.965208 1.560726 4.537126 4.037116 0.000000 5.733511 4.415960 5.156593 4.368888 3.849873 0.965161 1.553087 4.848398 0.000000 2.761008 0.985405 4.054112 4.312798 3.651689 4.403337 4.615115 5.056507 5.231985 0.000000 3.424251 1.562050 4.692558 5.176155 4.440471 4.709036 5.084757 5.899358 5.493193 0.964887 0.000000 2.708684 4.864172 0.985973 4.377964 4.594524 4.278809 3.599986 5.265246 5.078121 4.912822 5.548360 0.000000 3.189806 5.320989 1.560248 5.212791 5.339028 4.439401 3.861352 6.108408 5.211229 5.329477 5.835786 0.965398 0.000000 4.148504 5.229999 5.710915 6.517696 6.450239 8.351249 8.174502 7.080350 9.242185 4.470263 4.924897 6.600198 7.169782 0.000000 4.837836 5.617772 6.470957 7.268607 7.112920 8.920279 8.828674 7.816476 9.804948 4.796977 5.089676 7.393143 7.908175 0.965144 0.000000 4.146692 4.238719 3.363948 1.849535 2.221596 3.004887 2.137799 2.514496 3.477123 4.847988 5.621187 3.173804 3.882018 7.378981 8.171527 0.000000 4.013785 6.211788 3.920892 4.635116 5.300428 7.220130 6.484251 5.125604 7.977922 6.075932 6.969604 4.081000 4.915039 5.078447 6.042010 4.775609 0.000000 3.979726 6.421897 4.154607 5.383550 5.940235 7.778144 7.111186 5.925340 8.596195 6.126759 6.962745 4.457709 5.197897 4.467002 5.409566 5.571185 1.038352 0.000000 3.390747 5.262336 3.508039 3.746537 4.351939 6.462006 5.784467 4.277461 7.226089 5.175833 6.096885 3.810391 4.714056 4.612368 5.571045 4.102944 1.025189 1.649698 0.000000 4.281913 6.806944 3.163928 5.245392 5.877466 6.613366 5.764728 5.884985 7.311064 6.778273 7.570911 2.718404 3.285990 6.898073 7.820248 4.407233 2.573722 3.060882 3.016336 0.000000 4.995610 7.246831 3.753682 5.243345 5.961004 6.675899 5.759342 5.781586 7.275002 7.333456 8.149318 3.144491 3.701591 7.683163 8.620059 4.285666 3.060740 3.734610 3.477616 0.965851 0.000000 3.598161 6.075147 2.265803 4.814477 5.328975 5.737527 4.924519 5.556372 6.464484 6.071103 6.821419 1.733749 2.328718 6.721993 7.611970 3.806769 2.979960 3.440096 3.120912 0.987892 1.557303 0.000000 4.307679 4.655181 3.198297 2.814996 3.060560 2.741468 1.760711 3.471742 3.190506 5.227134 5.916173 2.791606 3.322741 7.907939 8.694993 0.977652 5.183520 5.943814 4.627413 4.310380 4.152386 3.606767 0.000000 3.604435 4.567125 2.293701 3.193794 3.444411 3.105243 2.203383 3.985187 3.739779 4.971102 5.662870 1.812375 2.389073 7.375288 8.174525 1.552887 4.638991 5.307062 4.156110 3.576118 3.571809 2.768459 0.979898 0.000000 3.955549 6.357935 3.442634 4.737013 5.410665 6.894143 6.100769 5.303491 7.637951 6.266626 7.132591 3.398764 4.178053 5.751501 6.706022 4.474650 1.021213 1.672407 1.644923 1.553257 2.098479 2.053489 4.706078 4.077233 0.000000 3.614024 3.188599 5.070965 4.337186 4.091304 6.431436 6.328299 4.798306 7.209053 2.809046 3.508004 5.910445 6.619737 2.706912 3.185485 5.567566 4.980027 4.911267 4.092196 6.697581 7.262153 6.348695 6.265007 6.020767 5.605447 0.000000 3.168517 2.312831 4.671459 4.236066 3.813808 5.735399 5.736891 4.810975 6.532185 1.846398 2.533003 5.548555 6.173692 3.136335 3.530008 5.287120 5.343203 5.307481 4.425142 6.727464 7.303429 6.244486 5.899942 5.649579 5.821179 0.978717 0.000000 3.226375 3.278029 4.481020 3.628720 3.564855 6.088031 5.846038 4.116481 6.868099 3.049543 3.904012 5.244135 6.029313 3.007926 3.701955 4.833925 4.091063 4.138265 3.165446 5.838312 6.358686 5.537376 5.558404 5.306894 4.715333 0.977413 1.532279 0.000000 5.589011 7.200482 6.662582 7.137530 7.435817 9.801228 9.375696 7.519458 10.652198 6.649645 7.316265 7.311481 8.011053 2.769354 3.377699 8.015947 4.222342 3.485376 4.205031 6.521954 7.203249 6.750069 8.603276 8.076233 5.109872 4.394646 5.150094 4.178417 0.000000 6.357366 8.017912 7.451878 8.100217 8.383458 10.693458 10.283058 8.481309 11.558400 7.408662 8.012892 8.105740 8.758123 3.225275 3.625318 8.957675 5.033152 4.219881 5.107464 7.247619 7.952798 7.511580 9.522202 8.963766 5.881784 5.182651 5.920587 5.062871 0.965209 0.000000 5.040577 6.491862 6.302182 6.871446 7.047161 9.299515 8.956756 7.314933 10.168086 5.873433 6.479573 7.046045 7.711858 1.796157 2.409786 7.772804 4.447365 3.730058 4.246029 6.631842 7.362749 6.716642 8.352495 7.820889 5.283947 3.680351 4.381723 3.620631 0.982426 1.547321 0.000000 2.741296 3.833456 3.298786 2.735076 3.104236 5.484065 4.961579 3.364021 6.260254 3.822887 4.775748 3.830723 4.734736 4.141606 5.023455 3.509976 2.556524 2.957129 1.536722 4.069937 4.503020 3.826044 4.186793 3.857034 3.009093 2.844666 3.064145 1.894161 4.543879 5.493935 4.288493 0.000000 1.755355 3.351672 2.479195 3.062787 3.233292 5.029338 4.564913 3.866348 5.886187 3.226353 4.141443 3.169383 3.998503 3.984834 4.833804 3.459169 2.874451 3.110921 1.980502 3.907337 4.465266 3.474277 3.965450 3.476692 3.101932 2.893375 2.839488 2.113012 4.816426 5.718735 4.433370 0.988390 0.000000 3.185449 3.637091 3.468656 1.758180 2.234547 4.870154 4.319866 2.397913 5.563476 3.879950 4.840950 3.863406 4.786129 4.983027 5.817089 2.743904 3.145693 3.750653 2.156458 4.318622 4.572682 4.004649 3.546469 3.426570 3.451288 3.240204 3.345166 2.336847 5.439478 6.399245 5.194901 0.984970 1.567447 0.000000 4.220302 1.756478 4.620811 2.754020 1.788322 2.719685 2.972463 3.279689 3.241534 2.732994 3.228779 5.073715 5.595808 6.599008 7.083909 3.351633 6.541504 7.005189 5.571828 6.954894 7.168356 6.237669 3.850816 4.135898 6.613215 4.222733 3.587638 4.063732 8.178655 9.071603 7.602311 4.171561 3.950922 3.562748 0.000000 5.123950 2.333991 5.583794 3.352377 2.376700 3.218083 3.619518 3.655089 3.515204 3.291860 3.620241 6.026267 6.528166 7.169230 7.577329 4.105000 7.378981 7.848512 6.389948 7.882289 8.062438 7.182010 4.618557 5.007282 7.500433 4.668675 4.059022 4.632252 8.805546 9.687400 8.208975 4.952032 4.816335 4.313636 0.965617 0.000000 4.328578 2.282701 4.406349 3.031683 2.185472 1.741661 2.125814 3.622401 2.283294 3.208980 3.609561 4.726427 5.135610 7.235324 7.749271 3.057236 6.784309 7.290133 5.877099 6.824499 6.986849 6.034027 3.331516 3.668211 6.706656 5.024017 4.342884 4.793810 8.794376 9.691169 8.238085 4.609823 4.279816 3.975977 0.989299 1.563547 0.000000 4.341036 6.936326 4.849179 6.568688 6.992357 8.702556 8.132977 7.155206 9.581241 6.441358 7.162791 5.303107 5.895792 3.854855 4.696499 6.809040 2.535408 1.497609 2.966467 4.151523 4.950312 4.460872 7.142642 6.425140 3.028149 5.130284 5.544724 4.579238 2.751172 3.255210 2.993120 3.925079 3.894675 4.850104 7.821816 8.651822 8.154157 0.000000 3.652296 6.354717 4.333966 6.464315 6.766636 8.234365 7.741197 7.143075 9.147908 5.778568 6.431299 4.907376 5.422621 3.362119 4.173227 6.640995 2.953281 2.006768 3.151879 4.254272 5.139223 4.355440 6.923201 6.155565 3.309508 4.755936 5.036249 4.303784 3.038488 3.539215 2.963736 3.811302 3.553034 4.761128 7.391863 8.233196 7.699700 0.981995 0.000000 4.743047 7.015268 5.487565 6.717375 7.112397 9.104649 8.578714 7.228600 9.977354 6.494619 7.211832 6.020487 6.665968 3.348690 4.156521 7.209139 2.973826 2.022010 3.243939 4.971166 5.715844 5.266490 7.648664 7.002269 3.687290 4.799533 5.352128 4.335150 1.775700 2.307461 2.148145 4.019058 4.127976 4.965674 7.938084 8.703765 8.379951 0.986278 1.545889 0.000000 2.750281 5.319368 3.916319 6.440342 6.478594 7.525880 7.227632 7.232096 8.481805 4.571957 5.040859 4.728884 5.087339 2.732568 3.357068 6.594326 4.180392 3.472785 3.990905 5.090268 6.011253 4.831502 6.817334 6.034464 4.409434 4.165501 4.151840 3.996496 3.916058 4.385596 3.365650 3.993587 3.386438 4.880500 6.657272 7.468321 6.950298 2.786530 1.821838 3.056550 0.000000 3.360981 5.886897 4.446651 7.301793 7.288577 8.053413 7.810984 8.121313 9.017672 5.072363 5.391947 5.236476 5.439333 3.247084 3.656822 7.354183 5.030664 4.275905 4.912709 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2.300547 2.459118 4.212786 3.891695 4.483575 4.383349 5.110904 5.431230 1.798098 2.446751 3.411994 3.837638 4.087631 4.653165 4.304108 4.758804 4.744726 4.008900 5.188664 5.845097 4.478006 4.535043 3.982082 4.800437 3.181013 2.523293 3.004221 5.906954 6.673638 5.243817 3.019450 2.114206 3.332274 3.601338 4.438841 3.800014 5.059084 4.349979 5.322716 3.222554 3.772167 1.581471 3.356115 0.000000 3.794378 4.409451 5.390340 5.714564 5.586936 7.626298 7.480279 6.249436 8.485887 3.726376 4.253977 6.286797 6.912294 0.991484 1.567314 6.701622 4.952828 4.528718 4.312318 6.779738 7.498075 6.533945 7.289930 6.847248 5.629251 1.720821 2.209895 2.135321 3.240686 3.866850 2.337639 3.552343 3.448452 4.289091 5.713204 6.242479 6.405431 4.239300 3.778267 3.787537 3.115907 3.761312 3.353805 2.246637 3.586546 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:-.1356,-.1709,1.4916;-1.9249,-2.5982,.528;-1.0398,1.3013,1.5628;-2.331,-.1372,-2.172;-2.6715,-.9434,-1.7217;-4.8559,-.435,.7892;-4.458,.3768,.3912;-2.5416,-.239,-3.1084;-5.7761,-.4376,.4979;-1.1015,-2.7204,1.0553;-1.3043,-3.3808,1.729;-1.52,2.1572,1.4674;-1.8176,2.3987,2.3534;3.2899,-2.2295,.379;3.6715,-3.0518,.7102;-3.1105,1.1387,-1.0833;1.5311,2.2507,-1.2413;2.378,2.0106,-.6904;.9787,1.3894,-1.305;.1085,3.8867,.1457;-.4512,4.4335,-.4205;-.51,3.3085,.6547;-3.5482,1.6677,-.3873;-2.8412,1.8681,.2609;.9761,2.9224,-.7088;.9356,-2.6803,-.8784;.2636,-2.831,-.183;.7531,-1.7651,-1.169;4.7348,-.4997,-1.2302;5.6775,-.5958,-1.0467;4.2948,-1.1892,-.6859;.2247,.0533,-1.2167;.0465,-.0005,-.246;-.6628,.0325,-1.6434;-3.2431,-2.1676,-.5501;-3.7269,-2.9165,-.9208;-3.9073,-1.6276,-.0542;3.5768,1.6053,.1104;3.2345,1.0951,.8765;4.0647,.9296,-.417;2.5649,-.1622,2.0122;2.9103,-.2323,2.9109;.8034,-.2079,1.7782;2.8774,-.9661,1.5344;-.476,-1.0911,1.4882;2.4418,-2.4752,-.0719; 0.3644207 0.2088286 0.1665617 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= 1.15D-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= 524 522 523 523 524 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.67171410949 -1147.67171411 1 1.143719930323e+03 -5.582241904250e+03 1.846672655316e+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. PT13569.100S Tue Nov 5 20:13:13 2024 -19.16983 -19.13561 -19.13481 -19.13442 -19.13439 -19.13419 -19.13194 -19.13184 -19.12891 -19.12693 -19.12601 -19.12498 -19.12390 -19.11912 -19.11494 -1.07517 -1.03547 -1.03176 -1.03011 -1.02478 -1.02298 -1.02056 -1.01729 -1.01586 -1.01145 -1.00947 -1.00660 -1.00078 -0.99795 -0.99551 -0.57168 -0.56678 -0.55189 -0.54988 -0.54794 -0.54475 -0.54209 -0.54022 -0.53988 -0.53649 -0.53524 -0.53410 -0.52976 -0.52912 -0.52603 -0.52360 -0.44833 -0.44322 -0.43701 -0.43307 -0.42975 -0.41530 -0.41359 -0.40802 -0.40289 -0.39856 -0.39533 -0.38994 -0.38652 -0.38174 -0.37119 -0.33972 -0.33647 -0.33541 -0.33392 -0.33310 -0.33131 -0.33049 -0.32922 -0.32850 -0.32645 -0.32458 -0.32359 -0.32015 -0.31708 -0.00448 0.01843 0.02779 0.04238 0.04947 0.05871 0.05978 0.06782 0.07648 0.08184 0.09556 0.09752 0.10220 0.11001 0.11122 0.11508 0.11806 0.12689 0.13018 0.13491 0.13695 0.14148 0.14618 0.15017 0.15216 0.16300 0.16462 0.16612 0.17257 0.17608 0.17842 0.17968 0.18705 0.19021 0.19409 0.19896 0.20241 0.20539 0.21069 0.21796 0.21861 0.22092 0.22481 0.23092 0.23313 0.23748 0.23957 0.24860 0.25101 0.25554 0.25859 0.26211 0.26350 0.26577 0.26781 0.27307 0.27532 0.27797 0.27961 0.28429 0.28603 0.29005 0.29311 0.29712 0.29758 0.30276 0.30488 0.30873 0.31211 0.31740 0.32520 0.32802 0.34274 0.34914 0.36031 0.37112 0.37470 0.39261 0.39400 0.40082 0.41290 0.42337 0.43696 0.45706 0.46238 0.46893 0.47109 0.47367 0.47845 0.50362 0.51166 0.51683 0.52179 0.53058 0.53417 0.54454 0.55113 0.55471 0.56154 0.56439 0.56629 0.57013 0.58490 0.59318 0.60129 0.60257 0.61364 0.61771 0.62270 0.62956 0.63211 0.64028 0.64458 0.64925 0.65138 0.66534 0.66897 0.68889 0.70001 0.70858 0.71923 0.73604 0.93898 0.94251 0.95666 0.96060 0.96848 0.97743 0.97793 0.98264 0.99264 1.00036 1.00265 1.00483 1.01010 1.02051 1.02462 1.03846 1.03961 1.04557 1.05012 1.05245 1.05494 1.06154 1.06452 1.07243 1.07780 1.08429 1.08953 1.09339 1.09616 1.10096 1.10802 1.11284 1.11475 1.11885 1.12465 1.13057 1.13675 1.14077 1.14271 1.14721 1.15090 1.16633 1.17534 1.17775 1.18813 1.21813 1.23421 1.24466 1.24540 1.26215 1.26232 1.28543 1.29033 1.29623 1.29825 1.30224 1.30280 1.31118 1.32072 1.32577 1.33648 1.33881 1.34382 1.35911 1.36378 1.37205 1.37877 1.38239 1.38903 1.39801 1.40703 1.41751 1.42090 1.43458 1.44592 1.45074 1.45475 1.46345 1.47541 1.47896 1.48840 1.50121 1.51227 1.52547 1.53627 1.54711 1.55422 1.56288 1.57370 1.58210 1.58957 1.59634 1.60162 1.60808 1.61365 1.61858 1.63173 1.63365 1.64729 1.64984 1.65571 1.68104 1.68822 1.69998 1.70273 1.71537 1.72953 1.73233 1.73800 1.74655 1.76206 1.76512 1.78438 1.79835 1.81111 1.82363 1.84125 1.85219 1.87384 1.89061 1.90021 2.01591 2.02558 2.02676 2.03231 2.03447 2.03976 2.04587 2.04795 2.05571 2.18802 2.21356 2.23092 2.24590 2.26897 2.27577 2.28454 2.30006 2.30544 2.31663 2.32280 2.33703 2.34341 2.35283 2.36639 2.39142 2.39830 2.40394 2.43481 2.44776 2.45175 2.47830 2.52634 2.55462 2.57470 2.57844 2.58360 2.59078 2.59964 2.60680 2.61231 2.64663 2.68974 2.69572 2.70888 2.71028 2.71858 2.72693 2.72923 2.74001 2.75609 2.76124 2.77085 2.78376 2.78864 2.79998 2.81703 2.83441 2.85260 2.85911 2.87468 2.88597 2.91315 2.92750 3.06501 3.06567 3.08042 3.08558 3.09030 3.09871 3.10240 3.10758 3.11163 3.11322 3.12498 3.13089 3.13274 3.13440 3.13580 3.13974 3.14763 3.14993 3.15573 3.15927 3.16057 3.16546 3.16777 3.17710 3.18948 3.20116 3.20478 3.22594 3.28288 3.28895 3.29339 3.29612 3.30175 3.30665 3.30832 3.31516 3.31874 3.32575 3.33054 3.34321 3.34700 3.35446 3.36686 3.39529 3.50672 3.67344 3.68674 3.69953 3.69980 3.70688 3.71036 3.72119 3.73434 3.74117 3.74472 3.74706 3.75398 3.78392 3.79670 3.86810 3.89438 3.90602 3.91830 3.91892 3.92184 3.92517 3.92941 3.93084 3.93799 3.93933 3.94548 3.95135 3.96140 3.97192 3.99837 4.96513 4.98880 4.99990 5.00284 5.02451 5.02853 5.03638 5.04529 5.05227 5.05931 5.07338 5.07641 5.10713 5.12336 5.19241 5.37765 5.38197 5.38970 5.39705 5.41617 5.42808 5.45406 5.46090 5.47530 5.47861 5.49213 5.49502 5.50597 5.54149 5.63974 5.64919 5.65250 5.65642 5.66120 5.67396 5.67594 5.68081 5.68676 5.69845 5.71337 5.72453 5.73635 5.75369 5.76473 5.78437 49.85810 49.87332 49.87935 49.89602 49.90288 49.91255 49.91470 49.92416 49.92694 49.93091 49.94303 49.95063 49.96053 49.96798 49.98891 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 -0.786979 0.403410 0.399558 -0.740052 0.388338 -0.752583 0.420513 0.351738 0.323064 -0.760343 0.355758 -0.727375 0.337664 -0.765951 0.339304 0.389669 -0.707794 0.514020 0.489401 -0.747530 0.330771 0.437415 -0.801124 0.411744 0.517897 -0.737758 0.384446 0.356105 -0.746265 0.324271 0.420262 -0.866922 0.430298 0.475945 -0.735273 0.339982 0.429506 -0.765980 0.384982 0.415740 -0.730779 0.351995 0.407901 0.403610 0.408289 0.429111 1.00000 -2.9563 -6.5151 3.9740 8.1841 -46.9077 -74.7004 -80.4823 -1.0374 26.4527 -8.1187 20.4558 -7.3369 -13.1189 -1.0374 26.4527 -8.1187 13.8655 -54.3599 28.8880 -53.2949 -175.2967 6.6006 -25.2277 -3.9994 33.9550 -49.3161 -2776.6848 -1912.9519 -685.9318 6.7269 295.1430 -52.7469 -210.0633 244.9576 18.2532 -964.7105 -848.9709 -471.3653 39.8245 24.2181 -6.7313 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 05-Nov-2024 0 Wavefunction 14H2OH3O CONF324 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.6717141 RMSD=4.452e-09 Dipole=-0.2140519,-0.0252878,3.2126417 Quadrupole=11.9831441,-6.0341095,-5.9490346,-21.6121277,3.7670663,3.5966797 PG=C01[X(H31O15)] 0 -1.1385336161 -0.5323371556 0.8295815362 0 1.0537312566 -0.2319550911 3.0935393333 0 -1.0110169841 -2.0514636587 0.0134509979 0 3.0471419136 -0.9513330553 0.0901807273 0 3.0013308907 -0.9255654407 1.0729098171 0 1.9394053299 -3.7387434977 2.5872692894 0 1.9108309958 -3.7418954368 1.5998526749 0 3.9567735686 -0.7310382364 -0.1457590798 0 2.6588310219 -4.3370335769 2.8239380898 0 0.2111544971 0.278997227 3.0974539292 0 -0.1200709768 0.2522958285 4.0033145931 0 -0.8462373421 -2.852498618 -0.5373057379 0 -1.477566366 -3.5188730487 -0.238370512 0 -1.589652574 3.5892972268 0.6928217301 0 -1.906563979 4.2150763938 1.3557476619 0 2.2987594778 -2.6211665592 -0.1788162671 0 -0.1823815182 0.3598651112 -2.9651808442 0 -1.0342257776 0.9449827525 -2.8643135886 0 0.3207668985 0.4327541186 -2.0749333692 0 -0.9156579426 -2.1003554855 -3.1486619011 0 -0.2580524085 -2.6294367644 -3.6182317745 0 -0.9101990203 -2.4315706618 -2.2179648666 0 1.8435747965 -3.4855538672 -0.140799516 0 0.8988452884 -3.2817668194 -0.302530516 0 -0.4676411654 -0.6153152339 -3.0677748273 0 0.7631983409 2.4794430748 1.4409435235 0 0.5593431865 1.8088372154 2.1240378146 0 0.9254911292 1.9403331078 0.6419702422 0 -1.324295492 4.3012296132 -1.9702699206 0 -1.9466852248 5.0080667156 -2.1815513338 0 -1.4192812875 4.1547151157 -1.0034853235 0 0.8918643725 0.5592234652 -0.6538891281 0 0.1844271759 0.1160793162 -0.1246726743 0 1.7108957305 0.0428170524 -0.4731208278 0 2.5528980691 -1.0973556733 2.7955508952 0 3.2552606423 -0.9272969615 3.4360055272 0 2.3797438247 -2.0708626364 2.8273937279 0 -2.2451562727 1.8019432666 -2.6591307392 0 -2.6100432112 1.5546544041 -1.7816232982 0 -1.9286591072 2.7263748081 -2.5249668119 0 -2.9714595745 1.3387735915 -0.0090921359 0 -3.8865516946 1.3283297271 0.2980656593 0 -1.8563252688 0.1035246315 0.6158163931 0 -2.581182051 2.1826603631 0.3193409074 0 -0.7841777247 -0.286705446 1.7109291515 0 -0.7278862821 3.2343679578 1.0310881335 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:-1.1385,-.5323,.8296;1.0537,-.232,3.0935;-1.011,-2.0515,.0135;3.0471,-.9513,.0902;3.0013,-.9256,1.0729;1.9394,-3.7387,2.5873;1.9108,-3.7419,1.5999;3.9568,-.731,-.1458;2.6588,-4.337,2.8239;.2112,.279,3.0975;-.1201,.2523,4.0033;-.8462,-2.8525,-.5373;-1.4776,-3.5189,-.2384;-1.5897,3.5893,.6928;-1.9066,4.2151,1.3557;2.2988,-2.6212,-.1788;-.1824,.3599,-2.9652;-1.0342,.945,-2.8643;.3208,.4328,-2.0749;-.9157,-2.1004,-3.1487;-.2581,-2.6294,-3.6182;-.9102,-2.4316,-2.218;1.8436,-3.4856,-.1408;.8988,-3.2818,-.3025;-.4676,-.6153,-3.0678;.7632,2.4794,1.4409;.5593,1.8088,2.124;.9255,1.9403,.642;-1.3243,4.3012,-1.9703;-1.9467,5.0081,-2.1816;-1.4193,4.1547,-1.0035;.8919,.5592,-.6539;.1844,.1161,-.1247;1.7109,.0428,-.4731;2.5529,-1.0974,2.7956;3.2553,-.9273,3.436;2.3797,-2.0709,2.8274;-2.2452,1.8019,-2.6591;-2.61,1.5547,-1.7816;-1.9287,2.7264,-2.525;-2.9715,1.3388,-.0091;-3.8866,1.3283,.2981;-1.8563,.1035,.6158;-2.5812,2.1827,.3193;-.7842,-.2867,1.7109;-.7279,3.2344,1.0311; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF324/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 CONF324 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 1444.2085566122 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) -0.0479475568 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.165716 0.000000 1.729183 4.130465 0.000000 4.271083 3.675779 4.205333 0.000000 4.165611 2.890879 4.299888 0.984134 0.000000 4.779562 3.652163 4.263384 3.902844 3.366740 0.000000 4.493685 3.909655 3.729802 3.370096 3.065709 0.987835 0.000000 5.191621 4.378332 5.142744 0.965208 1.560726 4.537126 4.037116 0.000000 5.733511 4.415960 5.156593 4.368888 3.849873 0.965161 1.553087 4.848398 0.000000 2.761008 0.985405 4.054112 4.312798 3.651689 4.403337 4.615115 5.056507 5.231985 0.000000 3.424251 1.562050 4.692558 5.176155 4.440471 4.709036 5.084757 5.899358 5.493193 0.964887 0.000000 2.708684 4.864172 0.985973 4.377964 4.594524 4.278809 3.599986 5.265246 5.078121 4.912822 5.548360 0.000000 3.189806 5.320989 1.560248 5.212791 5.339028 4.439401 3.861352 6.108408 5.211229 5.329477 5.835786 0.965398 0.000000 4.148504 5.229999 5.710915 6.517696 6.450239 8.351249 8.174502 7.080350 9.242185 4.470263 4.924897 6.600198 7.169782 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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:-.1356,-.1709,1.4916;-1.9249,-2.5982,.528;-1.0398,1.3013,1.5628;-2.331,-.1372,-2.172;-2.6715,-.9434,-1.7217;-4.8559,-.435,.7892;-4.458,.3768,.3912;-2.5416,-.239,-3.1084;-5.7761,-.4376,.4979;-1.1015,-2.7204,1.0553;-1.3043,-3.3808,1.729;-1.52,2.1572,1.4674;-1.8176,2.3987,2.3534;3.2899,-2.2295,.379;3.6715,-3.0518,.7102;-3.1105,1.1387,-1.0833;1.5311,2.2507,-1.2413;2.378,2.0106,-.6904;.9787,1.3894,-1.305;.1085,3.8867,.1457;-.4512,4.4335,-.4205;-.51,3.3085,.6547;-3.5482,1.6677,-.3873;-2.8412,1.8681,.2609;.9761,2.9224,-.7088;.9356,-2.6803,-.8784;.2636,-2.831,-.183;.7531,-1.7651,-1.169;4.7348,-.4997,-1.2302;5.6775,-.5958,-1.0467;4.2948,-1.1892,-.6859;.2247,.0533,-1.2167;.0465,-.0005,-.246;-.6628,.0325,-1.6434;-3.2431,-2.1676,-.5501;-3.7269,-2.9165,-.9208;-3.9073,-1.6276,-.0542;3.5768,1.6053,.1104;3.2345,1.0951,.8765;4.0647,.9296,-.417;2.5649,-.1622,2.0122;2.9103,-.2323,2.9109;.8034,-.2079,1.7782;2.8774,-.9661,1.5344;-.476,-1.0911,1.4882;2.4418,-2.4752,-.0719; 0.3644207 0.2088286 0.1665617 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= 6.92D-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= 928 925 925 928 928 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.68387002488 -1147.71147670946 -0.027606684580 -1147.71157735723 -0.000100647768 -1147.71159589658 -0.000018539351 -1147.71160532720 -0.000009430621 -1147.71160540636 -0.000000079154 -1147.71160543453 -0.000000028171 -1147.71160543477 -0.000000000244 -1147.71160543491 -0.000000000137 -1147.71160543 9 1.143619374753e+03 -5.582459838115e+03 1.846951253427e+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. PT3730.300S Tue Nov 5 20:28:25 2024 -19.16952 -19.13550 -19.13450 -19.13424 -19.13418 -19.13396 -19.13172 -19.13167 -19.12876 -19.12687 -19.12589 -19.12470 -19.12378 -19.11911 -19.11494 -1.07431 -1.03470 -1.03095 -1.02934 -1.02392 -1.02223 -1.01974 -1.01640 -1.01492 -1.01053 -1.00854 -1.00568 -0.99992 -0.99707 -0.99450 -0.57073 -0.56590 -0.55096 -0.54895 -0.54707 -0.54391 -0.54115 -0.53926 -0.53896 -0.53559 -0.53444 -0.53312 -0.52883 -0.52797 -0.52508 -0.52271 -0.44836 -0.44323 -0.43707 -0.43314 -0.42979 -0.41535 -0.41367 -0.40826 -0.40312 -0.39875 -0.39548 -0.39005 -0.38659 -0.38193 -0.37132 -0.34006 -0.33672 -0.33564 -0.33416 -0.33330 -0.33163 -0.33080 -0.32941 -0.32867 -0.32668 -0.32474 -0.32384 -0.32044 -0.31739 -0.00556 0.01697 0.02635 0.04050 0.04787 0.05690 0.05843 0.06609 0.07493 0.08011 0.09437 0.09634 0.10086 0.10920 0.11006 0.11363 0.11660 0.12558 0.12919 0.13373 0.13508 0.14011 0.14382 0.14851 0.15033 0.16137 0.16272 0.16425 0.17010 0.17368 0.17579 0.17638 0.18390 0.18816 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0.88090 0.88317 0.88638 0.88907 0.89285 0.89724 0.90201 0.90538 0.91242 0.91351 0.92163 0.92568 0.92981 0.93341 0.94218 0.94493 0.94861 0.95300 0.95773 0.96181 0.96371 0.96955 0.97071 0.97647 0.97760 0.98475 0.99113 0.99344 0.99572 1.00083 1.00375 1.00678 1.01228 1.02001 1.02115 1.02793 1.03363 1.03842 1.04344 1.05200 1.05633 1.06323 1.06563 1.06725 1.06981 1.07256 1.08072 1.08379 1.09200 1.09702 1.09821 1.10577 1.10913 1.11321 1.12189 1.12406 1.12584 1.13016 1.13667 1.13700 1.14645 1.15101 1.15528 1.16131 1.17026 1.17332 1.17628 1.18097 1.18724 1.19348 1.19676 1.20142 1.20736 1.21423 1.22014 1.22893 1.23413 1.24145 1.24547 1.25530 1.26009 1.26473 1.26899 1.27970 1.28169 1.28931 1.30041 1.31111 1.31506 1.31969 1.32390 1.33303 1.33781 1.34244 1.34758 1.35636 1.35790 1.37610 1.37644 1.38096 1.38536 1.39420 1.40080 1.40702 1.42088 1.42462 1.43284 1.44168 1.44845 1.45197 1.46304 1.48317 1.48915 1.50261 1.50404 1.51298 1.52992 1.53282 1.54482 1.54924 1.55165 1.55790 1.56160 1.56764 1.57407 1.57586 1.58076 1.59213 1.59603 1.60196 1.60669 1.60843 1.61959 1.62072 1.63190 1.63652 1.65524 1.67241 1.67481 1.68614 1.68869 1.69837 1.71256 1.72201 1.72934 1.74306 1.76182 1.76581 1.78509 1.80241 1.82278 1.83164 1.83517 1.84149 1.85262 1.86543 1.89089 1.90905 1.92619 1.94066 1.94921 1.97680 1.98979 2.00387 2.05005 2.06498 2.07178 2.09465 2.10330 2.11970 2.15149 2.17630 2.19450 2.19695 2.21067 2.21448 2.22205 2.22722 2.24608 2.25054 2.26666 2.27618 2.29195 2.30749 2.33080 2.33927 2.35244 2.36144 2.37991 2.40162 2.44088 2.70472 2.71742 2.73047 2.74276 2.74868 2.75574 2.76808 2.76981 2.77836 2.78589 2.79471 2.80742 2.81287 2.82369 2.83254 2.84337 2.85595 2.86217 2.87082 2.88631 2.89193 2.90806 2.92837 2.93979 2.96042 2.97283 2.98673 3.00788 3.03612 3.06596 3.09496 3.12441 3.13205 3.13298 3.15508 3.16198 3.17524 3.17778 3.19308 3.20382 3.21593 3.22470 3.23134 3.24258 3.24447 3.24646 3.25580 3.26358 3.27005 3.27787 3.28489 3.29322 3.29523 3.29711 3.31228 3.31975 3.33058 3.33762 3.34136 3.35225 3.36692 3.36880 3.37697 3.38229 3.38855 3.39670 3.40022 3.41026 3.41261 3.41806 3.43124 3.43618 3.44464 3.44708 3.45132 3.45499 3.46672 3.47004 3.47223 3.47631 3.47879 3.49158 3.49907 3.50041 3.50369 3.51640 3.52026 3.52930 3.53580 3.54245 3.54446 3.54537 3.55888 3.56750 3.57112 3.57379 3.58111 3.60544 3.60891 3.61529 3.62751 3.63891 3.65366 3.66083 3.69163 3.76345 3.78801 3.79621 3.79910 3.81502 3.83292 3.84000 3.85403 3.89254 3.91606 3.91882 3.93352 3.94583 3.98963 3.99888 4.01133 4.01647 4.02573 4.03129 4.03808 4.04148 4.05483 4.06413 4.07474 4.08309 4.09889 4.11208 4.12270 4.12555 4.13395 4.13965 4.15838 4.16010 4.16895 4.18465 4.19581 4.20485 4.20624 4.22072 4.22568 4.23381 4.25085 4.26594 4.27317 4.29774 4.30316 4.31220 4.31955 4.32352 4.33325 4.34506 4.34910 4.35957 4.36626 4.37494 4.38657 4.39205 4.40212 4.41912 4.43179 4.44363 4.47247 4.48699 4.63219 4.63500 4.63827 4.64303 4.64575 4.65405 4.65943 4.66319 4.66783 4.68276 4.73023 4.74539 4.76839 4.78464 4.80073 4.83166 4.83755 4.83981 4.85722 4.85955 4.86286 4.86723 4.87288 4.88617 4.89558 4.90210 4.90955 4.91615 4.93337 4.93935 4.98839 5.02941 5.04428 5.04720 5.05092 5.07387 5.10687 5.11498 5.13656 5.15122 5.15723 5.15943 5.16763 5.17058 5.18030 5.18839 5.19732 5.20386 5.21062 5.22025 5.22794 5.23836 5.24622 5.25327 5.26058 5.26416 5.27050 5.28102 5.28993 5.29322 5.29622 5.29954 5.30353 5.30896 5.31645 5.31947 5.32589 5.32859 5.33649 5.34467 5.35448 5.35746 5.36186 5.36801 5.37977 5.38462 5.39655 5.39722 5.40230 5.41151 5.41682 5.42359 5.42855 5.43474 5.43645 5.44245 5.44736 5.45246 5.45616 5.46415 5.46479 5.47129 5.48201 5.48613 5.49610 5.51210 5.52594 5.53971 5.54652 5.55081 5.56101 5.56525 5.57365 5.57398 5.57610 5.58157 5.58263 5.58614 5.58864 5.59071 5.59223 5.59657 5.59919 5.60847 5.61080 5.62184 5.62742 5.63944 5.64758 5.65377 5.65771 5.67458 5.68279 5.68686 5.70750 5.70812 5.72117 5.72599 5.72773 5.74823 5.75899 5.76508 5.77260 5.78185 5.78394 5.78938 5.82426 5.83217 5.83921 5.88052 5.88425 5.89571 5.90197 5.92148 5.93625 5.94823 5.96105 5.97462 5.99486 6.02966 6.73908 6.76686 6.92575 6.93955 6.94222 6.95322 6.96056 6.96852 6.97213 6.98023 6.98589 6.98794 6.99818 7.00189 7.00609 7.01202 7.01598 7.01801 7.02656 7.03041 7.05797 7.06381 7.06778 7.07155 7.07913 7.09531 7.12591 7.13543 7.14402 7.16799 7.20066 14.36710 14.36939 14.37626 14.37764 14.38381 14.38500 14.38714 14.39097 14.39328 14.39536 14.39901 14.40163 14.40271 14.40426 14.40972 14.41018 14.41538 14.42297 14.42346 14.42998 14.43220 14.43830 14.44142 14.44711 14.45010 14.45220 14.45394 14.45564 14.46449 14.46701 14.46922 14.47106 14.47608 14.47972 14.48010 14.48168 14.48796 14.48970 14.49329 14.50100 14.50422 14.51198 14.54440 14.55024 14.61212 14.66359 14.66715 14.66815 14.67118 14.67337 14.67541 14.67622 14.68506 14.68722 14.69107 14.69565 14.71060 14.73691 14.76161 14.84962 14.88522 15.04448 15.04685 15.04896 15.05039 15.05441 15.05654 15.05754 15.06034 15.06142 15.06675 15.07028 15.08036 15.08129 15.08892 50.00104 50.00448 50.01220 50.02003 50.02550 50.02933 50.04063 50.04405 50.05380 50.06701 50.07489 50.07941 50.08678 50.11907 50.14580 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 -0.869431 0.467401 0.462401 -0.760194 0.451181 -0.815168 0.504012 0.310945 0.297768 -0.755148 0.311051 -0.756773 0.300082 -0.800542 0.302187 0.427856 -0.944312 0.669101 0.629023 -0.842144 0.305910 0.517373 -0.895181 0.457104 0.632437 -0.816409 0.399411 0.392764 -0.804470 0.299268 0.490893 -1.034695 0.555871 0.505595 -0.771884 0.295654 0.496529 -0.898244 0.432874 0.468173 -0.765099 0.308096 0.442876 0.469627 0.419146 0.507082 1.00000 -2.7500 -6.1398 3.7983 7.7257 -46.9125 -73.5037 -79.6692 -0.5558 25.3675 -7.9755 19.7827 -6.8085 -12.9741 -0.5558 25.3675 -7.9755 13.9634 -50.7542 27.4708 -51.1457 -168.8913 6.0877 -24.1289 -3.4405 33.0932 -48.0630 -2787.4488 -1892.3068 -681.8147 12.4360 279.3204 -48.1366 -205.1800 238.4282 17.5291 -955.9892 -840.2929 -467.9185 35.7829 24.1270 -5.6825 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 05-Nov-2024 0 Single Point 14H2OH3O CONF324 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.7116054 RMSD=3.268e-09 Dipole=-0.2265185,-0.0203336,3.0309951 Quadrupole=11.3465792,-6.025299,-5.3212801,-20.8699597,3.8457035,3.3916927 PG=C01 [X(H31O15)] 0 -1.1385336161 -0.5323371556 0.8295815362 0 1.0537312566 -0.2319550911 3.0935393333 0 -1.0110169841 -2.0514636587 0.0134509979 0 3.0471419136 -0.9513330553 0.0901807273 0 3.0013308907 -0.9255654407 1.0729098171 0 1.9394053299 -3.7387434977 2.5872692894 0 1.9108309958 -3.7418954368 1.5998526749 0 3.9567735686 -0.7310382364 -0.1457590798 0 2.6588310219 -4.3370335769 2.8239380898 0 0.2111544971 0.278997227 3.0974539292 0 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-0.4731208278 0 2.5528980691 -1.0973556733 2.7955508952 0 3.2552606423 -0.9272969615 3.4360055272 0 2.3797438247 -2.0708626364 2.8273937279 0 -2.2451562727 1.8019432666 -2.6591307392 0 -2.6100432112 1.5546544041 -1.7816232982 0 -1.9286591072 2.7263748081 -2.5249668119 0 -2.9714595745 1.3387735915 -0.0090921359 0 -3.8865516946 1.3283297271 0.2980656593 0 -1.8563252688 0.1035246315 0.6158163931 0 -2.581182051 2.1826603631 0.3193409074 0 -0.7841777247 -0.286705446 1.7109291515 0 -0.7278862821 3.2343679578 1.0310881335